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 1l9t_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLVGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.075 52.037 0.063 0.000 0.836 4 A CB 0.000 19.067 19.000 0.112 0.000 0.831 5 T N -0.275 114.283 114.554 0.007 0.000 2.874 5 T HA 0.619 4.969 4.350 -0.000 0.000 0.281 5 T C 1.496 176.176 174.700 -0.034 0.000 0.994 5 T CA 0.300 62.395 62.100 -0.008 0.000 1.015 5 T CB 1.404 70.266 68.868 -0.010 0.000 1.028 5 T HN 2.020 nan 8.240 nan 0.000 0.523 6 A N 1.155 123.954 122.820 -0.036 0.000 1.940 6 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 6 A C 2.624 180.168 177.584 -0.068 0.000 1.176 6 A CA 1.982 53.984 52.037 -0.058 0.000 0.631 6 A CB -1.566 17.409 19.000 -0.041 0.000 0.814 6 A HN 1.251 nan 8.150 nan 0.000 0.446 7 A N -0.281 122.511 122.820 -0.047 0.000 1.877 7 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 7 A C 1.923 179.474 177.584 -0.054 0.000 1.186 7 A CA 1.722 53.732 52.037 -0.046 0.000 0.620 7 A CB -0.538 18.444 19.000 -0.031 0.000 0.822 7 A HN 0.627 nan 8.150 nan 0.000 0.443 8 E N -0.318 119.853 120.200 -0.049 0.000 2.077 8 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 8 E C 1.846 178.394 176.600 -0.087 0.000 0.989 8 E CA 1.254 57.625 56.400 -0.048 0.000 0.800 8 E CB -0.273 29.413 29.700 -0.023 0.000 0.746 8 E HN 0.709 nan 8.360 nan 0.000 0.452 9 I N 0.907 121.391 120.570 -0.143 0.000 2.315 9 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 9 I C 2.429 178.413 176.117 -0.221 0.000 1.117 9 I CA 0.790 61.922 61.300 -0.280 0.000 1.404 9 I CB -0.256 37.481 38.000 -0.438 0.000 1.071 9 I HN 0.080 nan 8.210 nan 0.000 0.419 10 A N 0.657 123.386 122.820 -0.151 0.000 2.067 10 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 10 A C 2.404 179.934 177.584 -0.090 0.000 1.158 10 A CA 1.597 53.566 52.037 -0.114 0.000 0.661 10 A CB -0.510 18.440 19.000 -0.084 0.000 0.801 10 A HN 0.433 nan 8.150 nan 0.000 0.452 11 A N -0.722 122.050 122.820 -0.081 0.000 2.132 11 A HA 0.413 4.733 4.320 -0.000 0.000 0.213 11 A C 0.950 178.500 177.584 -0.057 0.000 1.154 11 A CA -0.188 51.814 52.037 -0.059 0.000 0.753 11 A CB -0.297 18.676 19.000 -0.045 0.000 0.826 11 A HN 0.428 nan 8.150 nan 0.000 0.469 12 L N 1.560 122.739 121.223 -0.073 0.000 2.467 12 L HA 0.180 4.520 4.340 -0.000 0.000 0.270 12 L C -1.795 175.043 176.870 -0.054 0.000 1.205 12 L CA -1.641 53.166 54.840 -0.055 0.000 0.828 12 L CB 0.088 42.110 42.059 -0.062 0.000 1.101 12 L HN 0.178 nan 8.230 nan 0.000 0.479 13 P HA 0.168 nan 4.420 nan 0.000 0.272 13 P C -1.167 176.103 177.300 -0.050 0.000 1.230 13 P CA -0.342 62.734 63.100 -0.041 0.000 0.788 13 P CB 0.746 32.427 31.700 -0.031 0.000 0.949 14 R N 1.515 121.980 120.500 -0.059 0.000 2.637 14 R HA 0.358 4.698 4.340 -0.000 0.000 0.291 14 R C 0.012 176.262 176.300 -0.082 0.000 0.963 14 R CA -0.648 55.407 56.100 -0.075 0.000 0.901 14 R CB 2.036 32.289 30.300 -0.079 0.000 1.160 14 R HN 0.597 nan 8.270 nan 0.000 0.457 15 Q N 0.883 120.616 119.800 -0.112 0.000 2.290 15 Q HA 0.393 4.733 4.340 -0.000 0.000 0.269 15 Q C -1.100 174.776 176.000 -0.207 0.000 1.016 15 Q CA -1.142 54.585 55.803 -0.128 0.000 0.754 15 Q CB 2.143 30.820 28.738 -0.102 0.000 1.247 15 Q HN 0.171 nan 8.270 nan 0.000 0.451 16 K N 2.496 122.786 120.400 -0.183 0.000 2.276 16 K HA 0.377 4.697 4.320 -0.000 0.000 0.285 16 K C -1.355 175.091 176.600 -0.257 0.000 1.062 16 K CA -0.349 55.804 56.287 -0.224 0.000 0.918 16 K CB 1.159 33.577 32.500 -0.137 0.000 1.055 16 K HN 0.564 nan 8.250 nan 0.000 0.477 17 V N 4.118 123.782 119.914 -0.416 0.000 2.483 17 V HA 0.317 4.437 4.120 -0.000 0.000 0.295 17 V C -0.459 175.514 176.094 -0.201 0.000 1.035 17 V CA -0.897 61.170 62.300 -0.388 0.000 0.896 17 V CB 1.560 32.944 31.823 -0.732 0.000 0.986 17 V HN 0.736 nan 8.190 nan 0.000 0.447 18 E N 3.561 123.706 120.200 -0.091 0.000 2.167 18 E HA 0.490 4.840 4.350 -0.000 0.000 0.284 18 E C -0.568 176.077 176.600 0.075 0.000 1.016 18 E CA -0.111 56.294 56.400 0.010 0.000 0.817 18 E CB 1.113 30.829 29.700 0.026 0.000 1.080 18 E HN 0.492 nan 8.360 nan 0.000 0.397 19 L N 2.771 124.078 121.223 0.141 0.000 2.453 19 L HA 0.405 4.745 4.340 -0.000 0.000 0.261 19 L C 0.050 177.043 176.870 0.205 0.000 1.179 19 L CA -0.647 54.323 54.840 0.216 0.000 0.813 19 L CB 0.556 42.745 42.059 0.218 0.000 1.110 19 L HN 0.342 nan 8.230 nan 0.000 0.466 20 V N -2.246 117.819 119.914 0.253 0.000 3.001 20 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 20 V C -0.793 175.446 176.094 0.242 0.000 1.099 20 V CA -1.090 61.344 62.300 0.223 0.000 0.989 20 V CB 1.991 33.952 31.823 0.231 0.000 1.040 20 V HN 0.533 nan 8.190 nan 0.000 0.434 21 D N 3.036 123.574 120.400 0.231 0.000 2.382 21 D HA 0.400 5.040 4.640 -0.000 0.000 0.245 21 D C -2.482 173.974 176.300 0.260 0.000 1.120 21 D CA -1.073 53.061 54.000 0.224 0.000 0.890 21 D CB 1.179 42.091 40.800 0.188 0.000 1.201 21 D HN 0.505 nan 8.370 nan 0.000 0.433 22 P HA 0.057 nan 4.420 nan 0.000 0.269 22 P C -1.827 175.441 177.300 -0.052 0.000 1.217 22 P CA -0.845 62.293 63.100 0.063 0.000 0.783 22 P CB 0.171 31.847 31.700 -0.039 0.000 0.898 23 P HA 0.032 nan 4.420 nan 0.000 0.253 23 P C -0.307 176.863 177.300 -0.217 0.000 1.260 23 P CA 0.364 63.280 63.100 -0.307 0.000 0.800 23 P CB 0.023 31.445 31.700 -0.464 0.000 1.162 24 F N 0.013 120.065 119.950 0.170 0.000 2.403 24 F HA 0.267 4.794 4.527 0.000 0.000 0.320 24 F C 1.099 176.975 175.800 0.128 0.000 1.176 24 F CA -0.555 57.529 58.000 0.140 0.000 1.206 24 F CB 0.522 39.589 39.000 0.113 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.519 120.598 119.914 0.275 0.000 2.656 25 V HA 0.200 4.320 4.120 -0.000 0.000 0.307 25 V C -0.095 176.107 176.094 0.180 0.000 1.051 25 V CA -1.105 61.284 62.300 0.148 0.000 0.893 25 V CB 1.511 33.351 31.823 0.030 0.000 0.999 25 V HN 0.806 nan 8.190 nan 0.000 0.426 26 H N 2.860 122.066 119.070 0.226 0.000 2.913 26 H HA 0.444 5.000 4.556 -0.000 0.000 0.365 26 H C 0.245 175.761 175.328 0.313 0.000 1.155 26 H CA 0.041 56.228 56.048 0.232 0.000 1.417 26 H CB 0.892 30.790 29.762 0.227 0.000 1.386 26 H HN 0.803 nan 8.280 nan 0.000 0.614 27 A N 3.387 126.443 122.820 0.394 0.000 2.531 27 A HA 0.192 4.512 4.320 -0.000 0.000 0.236 27 A C 0.131 177.962 177.584 0.411 0.000 1.062 27 A CA 0.440 52.641 52.037 0.273 0.000 0.760 27 A CB -0.262 18.831 19.000 0.156 0.000 0.995 27 A HN 1.056 nan 8.150 nan 0.000 0.501 28 H N -0.764 118.397 119.070 0.151 0.000 2.932 28 H HA 0.655 5.211 4.556 -0.000 0.000 0.307 28 H C -1.136 174.266 175.328 0.123 0.000 1.391 28 H CA -0.349 55.800 56.048 0.169 0.000 1.130 28 H CB 0.586 30.429 29.762 0.135 0.000 1.836 28 H HN 0.780 nan 8.280 nan 0.000 0.522 29 S N 0.036 115.835 115.700 0.164 0.000 2.501 29 S HA 0.241 4.711 4.470 -0.000 0.000 0.301 29 S C 0.667 175.401 174.600 0.222 0.000 1.096 29 S CA -0.826 57.406 58.200 0.053 0.000 1.063 29 S CB 2.885 66.105 63.200 0.034 0.000 1.042 29 S HN 0.707 nan 8.310 nan 0.000 0.494 30 Q N 0.712 120.544 119.800 0.054 0.000 2.046 30 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 30 Q C 0.073 176.197 176.000 0.207 0.000 0.975 30 Q CA 1.005 56.864 55.803 0.093 0.000 0.836 30 Q CB -0.077 28.533 28.738 -0.212 0.000 0.896 30 Q HN 0.633 nan 8.270 nan 0.000 0.428 31 V N 1.645 121.587 119.914 0.045 0.000 2.432 31 V HA 0.296 4.416 4.120 -0.000 0.000 0.275 31 V C -0.003 175.985 176.094 -0.176 0.000 1.043 31 V CA -0.702 61.586 62.300 -0.022 0.000 0.925 31 V CB 0.935 32.726 31.823 -0.052 0.000 0.985 31 V HN 0.259 nan 8.190 nan 0.000 0.466 32 A N 5.074 127.628 122.820 -0.443 0.000 2.540 32 A HA 0.162 4.482 4.320 -0.000 0.000 0.239 32 A C 0.474 177.883 177.584 -0.292 0.000 1.061 32 A CA -0.025 51.587 52.037 -0.709 0.000 0.758 32 A CB -0.012 18.628 19.000 -0.600 0.000 0.991 32 A HN 0.796 nan 8.150 nan 0.000 0.502 33 E N 1.798 121.865 120.200 -0.222 0.000 2.044 33 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 33 E C 0.927 177.474 176.600 -0.088 0.000 1.031 33 E CA 0.966 57.301 56.400 -0.110 0.000 0.824 33 E CB 0.596 30.258 29.700 -0.064 0.000 1.076 33 E HN 1.309 nan 8.360 nan 0.000 0.395 34 G N 2.866 111.622 108.800 -0.073 0.000 2.645 34 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 34 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 34 G C 0.390 175.260 174.900 -0.049 0.000 1.331 34 G CA -0.607 44.462 45.100 -0.051 0.000 0.890 34 G HN 0.673 nan 8.290 nan 0.000 0.572 35 G N -0.234 108.549 108.800 -0.029 0.000 2.535 35 G HA2 0.658 4.618 3.960 -0.000 0.000 0.282 35 G HA3 0.658 4.618 3.960 -0.000 0.000 0.282 35 G C -2.183 172.716 174.900 -0.002 0.000 1.350 35 G CA -0.241 44.850 45.100 -0.015 0.000 1.039 35 G HN 0.707 nan 8.290 nan 0.000 0.509 36 P HA 0.158 nan 4.420 nan 0.000 0.265 36 P C -0.459 176.880 177.300 0.065 0.000 1.187 36 P CA 0.616 63.750 63.100 0.056 0.000 0.766 36 P CB 0.485 32.241 31.700 0.093 0.000 0.820 37 K N 0.804 121.251 120.400 0.078 0.000 2.480 37 K HA 0.549 4.869 4.320 -0.000 0.000 0.258 37 K C -1.289 175.358 176.600 0.079 0.000 0.990 37 K CA -1.096 55.221 56.287 0.050 0.000 0.857 37 K CB 1.994 34.501 32.500 0.013 0.000 1.384 37 K HN -0.018 nan 8.250 nan 0.000 0.446 38 V N 2.523 122.445 119.914 0.013 0.000 2.318 38 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 38 V C -0.485 175.565 176.094 -0.074 0.000 1.030 38 V CA -0.745 61.549 62.300 -0.010 0.000 0.844 38 V CB 1.127 32.900 31.823 -0.084 0.000 1.015 38 V HN 0.415 nan 8.190 nan 0.000 0.460 39 V N 5.387 125.245 119.914 -0.093 0.000 2.406 39 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 39 V C 0.275 176.165 176.094 -0.339 0.000 1.043 39 V CA -0.617 61.549 62.300 -0.222 0.000 0.915 39 V CB 1.055 32.781 31.823 -0.161 0.000 0.988 39 V HN 0.866 nan 8.190 nan 0.000 0.466 40 E N 4.580 124.518 120.200 -0.437 0.000 2.197 40 E HA 0.611 4.961 4.350 -0.000 0.000 0.281 40 E C -1.316 174.940 176.600 -0.573 0.000 0.995 40 E CA -0.208 55.978 56.400 -0.356 0.000 0.808 40 E CB 1.489 31.065 29.700 -0.207 0.000 1.093 40 E HN 0.549 nan 8.360 nan 0.000 0.394 41 F N 0.478 120.389 119.950 -0.064 0.000 2.577 41 F HA 0.460 4.987 4.527 -0.000 0.000 0.318 41 F C 0.170 175.957 175.800 -0.021 0.000 1.065 41 F CA -0.753 57.217 58.000 -0.051 0.000 0.929 41 F CB 2.470 41.442 39.000 -0.047 0.000 1.237 41 F HN 0.155 nan 8.300 nan 0.000 0.468 42 T N 3.356 118.027 114.554 0.195 0.000 2.881 42 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 42 T C -0.739 174.036 174.700 0.126 0.000 1.000 42 T CA -0.634 61.541 62.100 0.125 0.000 0.978 42 T CB 1.174 70.088 68.868 0.077 0.000 0.997 42 T HN 0.407 nan 8.240 nan 0.000 0.443 43 M N 2.956 122.625 119.600 0.115 0.000 2.326 43 M HA 0.483 4.963 4.480 -0.000 0.000 0.292 43 M C -1.115 175.265 176.300 0.133 0.000 1.081 43 M CA -0.974 54.402 55.300 0.127 0.000 0.919 43 M CB 2.543 35.219 32.600 0.127 0.000 1.634 43 M HN 0.242 nan 8.290 nan 0.000 0.451 44 V N 4.291 124.275 119.914 0.116 0.000 2.427 44 V HA 0.448 4.568 4.120 -0.000 0.000 0.286 44 V C -0.006 176.133 176.094 0.076 0.000 1.034 44 V CA -0.596 61.757 62.300 0.089 0.000 0.893 44 V CB 1.660 33.522 31.823 0.065 0.000 0.982 44 V HN 0.694 nan 8.190 nan 0.000 0.452 45 I N 4.743 125.331 120.570 0.030 0.000 2.441 45 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 45 I C 0.177 176.238 176.117 -0.094 0.000 1.049 45 I CA 0.054 61.295 61.300 -0.097 0.000 1.381 45 I CB 0.651 38.508 38.000 -0.239 0.000 1.409 45 I HN 0.519 nan 8.210 nan 0.000 0.523 46 E N 6.341 126.471 120.200 -0.117 0.000 2.216 46 E HA 0.305 4.655 4.350 -0.000 0.000 0.260 46 E C -1.037 175.501 176.600 -0.103 0.000 0.880 46 E CA -0.575 55.782 56.400 -0.073 0.000 0.765 46 E CB 1.736 31.419 29.700 -0.028 0.000 1.174 46 E HN 0.495 nan 8.360 nan 0.000 0.417 47 E N 2.960 123.118 120.200 -0.070 0.000 2.223 47 E HA 0.215 4.565 4.350 -0.000 0.000 0.282 47 E C -0.156 176.438 176.600 -0.011 0.000 1.046 47 E CA -0.114 56.255 56.400 -0.052 0.000 0.857 47 E CB 0.810 30.510 29.700 0.000 0.000 1.055 47 E HN 0.308 nan 8.360 nan 0.000 0.409 48 K N 1.740 122.129 120.400 -0.018 0.000 2.551 48 K HA 0.418 4.738 4.320 -0.000 0.000 0.269 48 K C -1.061 175.504 176.600 -0.059 0.000 0.949 48 K CA -1.098 55.180 56.287 -0.015 0.000 0.849 48 K CB 1.603 34.085 32.500 -0.030 0.000 1.411 48 K HN 0.055 nan 8.250 nan 0.000 0.432 49 K N 2.446 122.788 120.400 -0.097 0.000 2.276 49 K HA 0.363 4.683 4.320 -0.000 0.000 0.283 49 K C 0.035 176.531 176.600 -0.173 0.000 1.044 49 K CA -0.431 55.719 56.287 -0.228 0.000 0.944 49 K CB 0.476 32.830 32.500 -0.244 0.000 1.012 49 K HN 0.616 nan 8.250 nan 0.000 0.472 50 I N -1.485 118.957 120.570 -0.214 0.000 2.828 50 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 50 I C -0.788 175.196 176.117 -0.221 0.000 1.101 50 I CA -1.365 59.829 61.300 -0.177 0.000 1.031 50 I CB 1.932 39.842 38.000 -0.151 0.000 1.231 50 I HN 0.112 nan 8.210 nan 0.000 0.427 51 V N 4.948 124.757 119.914 -0.175 0.000 2.398 51 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 51 V C 0.840 176.818 176.094 -0.193 0.000 1.026 51 V CA -0.391 61.800 62.300 -0.183 0.000 0.868 51 V CB 1.522 33.273 31.823 -0.119 0.000 0.982 51 V HN 0.802 nan 8.190 nan 0.000 0.443 52 I N 0.493 120.901 120.570 -0.270 0.000 4.018 52 I HA 0.488 4.658 4.170 -0.000 0.000 0.337 52 I C -0.040 175.986 176.117 -0.152 0.000 1.327 52 I CA -0.120 61.026 61.300 -0.255 0.000 1.100 52 I CB 0.459 38.171 38.000 -0.480 0.000 1.025 52 I HN 0.671 nan 8.210 nan 0.000 0.396 53 D N -1.461 118.872 120.400 -0.112 0.000 2.639 53 D HA 0.150 4.790 4.640 -0.000 0.000 0.271 53 D C -0.233 176.054 176.300 -0.021 0.000 1.254 53 D CA -0.554 53.430 54.000 -0.027 0.000 0.810 53 D CB 0.632 41.464 40.800 0.054 0.000 1.351 53 D HN -0.212 nan 8.370 nan 0.000 0.427 54 D N -0.172 120.228 120.400 0.001 0.000 2.264 54 D HA 0.024 4.664 4.640 -0.000 0.000 0.208 54 D C 1.791 178.096 176.300 0.009 0.000 0.966 54 D CA 1.551 55.552 54.000 0.002 0.000 0.864 54 D CB -0.261 40.544 40.800 0.008 0.000 0.933 54 D HN 0.526 nan 8.370 nan 0.000 0.499 55 A N -0.250 122.586 122.820 0.026 0.000 2.119 55 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 55 A C 1.847 179.443 177.584 0.020 0.000 1.153 55 A CA 1.352 53.412 52.037 0.039 0.000 0.692 55 A CB -0.144 18.908 19.000 0.087 0.000 0.799 55 A HN 0.276 nan 8.150 nan 0.000 0.458 56 G N -1.799 106.996 108.800 -0.008 0.000 2.138 56 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.193 56 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.193 56 G C 0.259 175.124 174.900 -0.059 0.000 0.998 56 G CA 0.133 45.212 45.100 -0.034 0.000 0.668 56 G HN 0.562 nan 8.290 nan 0.000 0.516 57 T N 1.584 116.093 114.554 -0.074 0.000 2.908 57 T HA 0.390 4.740 4.350 -0.000 0.000 0.301 57 T C 0.432 174.992 174.700 -0.234 0.000 1.019 57 T CA 0.685 62.698 62.100 -0.145 0.000 1.152 57 T CB 1.031 69.719 68.868 -0.300 0.000 0.966 57 T HN 0.480 nan 8.240 nan 0.000 0.540 58 E N 1.317 121.393 120.200 -0.206 0.000 2.212 58 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 58 E C -0.942 175.474 176.600 -0.307 0.000 0.956 58 E CA -0.928 55.321 56.400 -0.251 0.000 0.825 58 E CB 1.982 31.561 29.700 -0.201 0.000 1.167 58 E HN 0.226 nan 8.360 nan 0.000 0.400 59 V N 1.908 121.592 119.914 -0.384 0.000 2.841 59 V HA 0.124 4.244 4.120 -0.000 0.000 0.310 59 V C -0.890 175.006 176.094 -0.329 0.000 1.090 59 V CA -0.810 61.262 62.300 -0.380 0.000 0.930 59 V CB 2.028 33.436 31.823 -0.693 0.000 1.014 59 V HN 0.694 nan 8.190 nan 0.000 0.425 60 H N 3.607 122.605 119.070 -0.119 0.000 2.908 60 H HA 0.484 5.040 4.556 -0.000 0.000 0.269 60 H C 0.419 175.655 175.328 -0.153 0.000 1.303 60 H CA 0.171 56.161 56.048 -0.097 0.000 1.341 60 H CB 1.124 30.860 29.762 -0.043 0.000 1.519 60 H HN 0.790 nan 8.280 nan 0.000 0.505 61 A N 3.938 126.703 122.820 -0.091 0.000 2.351 61 A HA 0.388 4.707 4.320 -0.000 0.000 0.257 61 A C 0.445 177.949 177.584 -0.133 0.000 1.087 61 A CA -0.318 51.665 52.037 -0.090 0.000 0.798 61 A CB 0.441 19.404 19.000 -0.062 0.000 1.033 61 A HN 0.719 nan 8.150 nan 0.000 0.488 62 M N 2.139 121.625 119.600 -0.190 0.000 2.006 62 M HA 0.443 4.923 4.480 -0.000 0.000 0.314 62 M C -0.219 175.902 176.300 -0.299 0.000 0.926 62 M CA 0.030 55.151 55.300 -0.298 0.000 0.906 62 M CB 1.483 33.850 32.600 -0.387 0.000 1.422 62 M HN 0.737 nan 8.290 nan 0.000 0.397 63 A N 3.033 125.702 122.820 -0.251 0.000 2.287 63 A HA 0.768 5.088 4.320 -0.000 0.000 0.317 63 A C -0.926 176.579 177.584 -0.132 0.000 1.220 63 A CA -0.503 51.441 52.037 -0.155 0.000 0.835 63 A CB 0.460 19.433 19.000 -0.046 0.000 1.180 63 A HN 0.648 nan 8.150 nan 0.000 0.500 64 F N 2.336 122.288 119.950 0.005 0.000 2.541 64 F HA 0.167 4.694 4.527 -0.000 0.000 0.378 64 F C 1.416 177.251 175.800 0.058 0.000 1.068 64 F CA 1.100 59.125 58.000 0.041 0.000 1.199 64 F CB 0.225 39.314 39.000 0.148 0.000 1.091 64 F HN 0.847 nan 8.300 nan 0.000 0.555 65 N N 2.069 120.909 118.700 0.233 0.000 2.800 65 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 65 N C 0.994 176.572 175.510 0.115 0.000 1.078 65 N CA 1.403 54.551 53.050 0.163 0.000 0.804 65 N CB -1.112 37.485 38.487 0.184 0.000 1.135 65 N HN 1.114 nan 8.380 nan 0.000 0.565 66 G N -2.586 106.263 108.800 0.080 0.000 2.179 66 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 66 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 66 G C 0.138 175.069 174.900 0.051 0.000 0.977 66 G CA 1.437 46.566 45.100 0.047 0.000 0.641 66 G HN 1.420 nan 8.290 nan 0.000 0.533 67 T N -2.776 111.827 114.554 0.082 0.000 2.916 67 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 67 T C -0.725 174.022 174.700 0.077 0.000 1.055 67 T CA -0.498 61.647 62.100 0.074 0.000 1.009 67 T CB 3.037 71.960 68.868 0.092 0.000 1.118 67 T HN 0.850 nan 8.240 nan 0.000 0.497 68 V N 3.792 123.736 119.914 0.050 0.000 2.376 68 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 68 V C -2.080 174.005 176.094 -0.014 0.000 1.015 68 V CA -1.809 60.514 62.300 0.039 0.000 0.834 68 V CB 1.503 33.373 31.823 0.077 0.000 1.001 68 V HN 0.856 nan 8.190 nan 0.000 0.428 69 P HA 0.239 nan 4.420 nan 0.000 0.277 69 P C 0.306 177.665 177.300 0.099 0.000 1.271 69 P CA -0.017 63.075 63.100 -0.013 0.000 0.795 69 P CB 1.025 32.665 31.700 -0.099 0.000 1.101 70 G N 0.379 109.278 108.800 0.164 0.000 2.636 70 G HA2 0.307 4.267 3.960 -0.000 0.000 0.246 70 G HA3 0.307 4.267 3.960 -0.000 0.000 0.246 70 G C -2.253 172.823 174.900 0.294 0.000 1.216 70 G CA -1.025 44.250 45.100 0.291 0.000 0.854 70 G HN 0.430 nan 8.290 nan 0.000 0.572 71 P HA 0.086 nan 4.420 nan 0.000 0.272 71 P C -0.442 176.987 177.300 0.216 0.000 1.223 71 P CA -0.493 62.770 63.100 0.272 0.000 0.784 71 P CB 1.215 33.048 31.700 0.222 0.000 0.923 72 L N 3.145 124.442 121.223 0.123 0.000 2.313 72 L HA 0.268 4.608 4.340 -0.000 0.000 0.282 72 L C 0.275 177.130 176.870 -0.024 0.000 1.092 72 L CA 0.119 54.892 54.840 -0.111 0.000 0.831 72 L CB -0.173 41.728 42.059 -0.264 0.000 1.159 72 L HN 0.312 nan 8.230 nan 0.000 0.442 73 M N 5.040 124.577 119.600 -0.105 0.000 2.209 73 M HA 0.445 4.925 4.480 -0.000 0.000 0.355 73 M C -0.953 175.323 176.300 -0.041 0.000 1.171 73 M CA -0.584 54.563 55.300 -0.256 0.000 1.069 73 M CB 1.648 33.727 32.600 -0.868 0.000 1.622 73 M HN 0.280 nan 8.290 nan 0.000 0.459 74 V N 4.623 124.702 119.914 0.274 0.000 2.448 74 V HA 0.724 4.843 4.120 -0.000 0.000 0.295 74 V C -0.217 176.008 176.094 0.219 0.000 1.025 74 V CA -0.680 61.647 62.300 0.046 0.000 0.859 74 V CB 1.595 33.194 31.823 -0.374 0.000 0.988 74 V HN 0.763 nan 8.190 nan 0.000 0.431 75 V N 1.984 121.927 119.914 0.049 0.000 3.105 75 V HA 0.747 4.867 4.120 -0.000 0.000 0.311 75 V C -1.127 174.885 176.094 -0.136 0.000 1.287 75 V CA -0.867 61.468 62.300 0.060 0.000 1.066 75 V CB 2.324 34.189 31.823 0.069 0.000 1.105 75 V HN 0.825 nan 8.190 nan 0.000 0.462 76 H N -0.364 118.741 119.070 0.059 0.000 2.670 76 H HA 0.567 5.123 4.556 -0.000 0.000 0.361 76 H C -0.275 175.063 175.328 0.016 0.000 1.169 76 H CA -0.300 55.780 56.048 0.052 0.000 1.198 76 H CB 1.460 31.249 29.762 0.045 0.000 1.700 76 H HN 0.913 nan 8.280 nan 0.000 0.542 77 Q N 1.301 121.187 119.800 0.143 0.000 2.283 77 Q HA -0.107 4.233 4.340 -0.000 0.000 0.301 77 Q C -0.379 175.628 176.000 0.012 0.000 1.063 77 Q CA 0.709 56.552 55.803 0.066 0.000 0.952 77 Q CB 0.153 28.943 28.738 0.087 0.000 1.166 77 Q HN 0.730 nan 8.270 nan 0.000 0.381 78 D N 1.611 121.964 120.400 -0.078 0.000 3.006 78 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 78 D C -0.884 175.279 176.300 -0.228 0.000 1.075 78 D CA 1.103 55.005 54.000 -0.164 0.000 1.000 78 D CB -0.601 40.153 40.800 -0.076 0.000 1.097 78 D HN 0.581 nan 8.370 nan 0.000 0.426 79 D N -0.970 119.332 120.400 -0.163 0.000 2.383 79 D HA 0.347 4.987 4.640 -0.000 0.000 0.248 79 D C 0.224 176.328 176.300 -0.327 0.000 1.170 79 D CA 0.071 54.011 54.000 -0.100 0.000 0.977 79 D CB 0.376 41.174 40.800 -0.004 0.000 1.120 79 D HN -0.017 nan 8.370 nan 0.000 0.481 80 Y N 0.051 120.255 120.300 -0.161 0.000 2.377 80 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 80 Y C 0.044 175.733 175.900 -0.352 0.000 1.011 80 Y CA -0.797 57.141 58.100 -0.271 0.000 1.093 80 Y CB 1.425 39.771 38.460 -0.190 0.000 1.201 80 Y HN 0.098 nan 8.280 nan 0.000 0.455 81 L N 3.562 124.457 121.223 -0.547 0.000 2.287 81 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 81 L C -0.653 175.992 176.870 -0.375 0.000 1.022 81 L CA -0.426 54.119 54.840 -0.492 0.000 0.814 81 L CB 0.991 42.516 42.059 -0.890 0.000 1.217 81 L HN 0.718 nan 8.230 nan 0.000 0.420 82 E N 5.818 125.945 120.200 -0.122 0.000 2.141 82 E HA 0.298 4.648 4.350 -0.000 0.000 0.259 82 E C -1.583 175.041 176.600 0.040 0.000 0.883 82 E CA -0.548 55.819 56.400 -0.055 0.000 0.744 82 E CB 1.341 31.007 29.700 -0.057 0.000 1.150 82 E HN 0.562 nan 8.360 nan 0.000 0.420 83 L N 4.481 125.750 121.223 0.077 0.000 2.282 83 L HA 0.446 4.786 4.340 -0.000 0.000 0.288 83 L C -0.762 176.178 176.870 0.117 0.000 1.033 83 L CA -0.317 54.613 54.840 0.149 0.000 0.807 83 L CB 1.729 43.922 42.059 0.223 0.000 1.209 83 L HN 0.557 nan 8.230 nan 0.000 0.423 84 T N 5.981 120.598 114.554 0.104 0.000 2.733 84 T HA 0.350 4.700 4.350 -0.000 0.000 0.294 84 T C -0.327 174.433 174.700 0.099 0.000 0.956 84 T CA -0.220 61.930 62.100 0.084 0.000 0.987 84 T CB 0.934 69.839 68.868 0.061 0.000 0.920 84 T HN 0.326 nan 8.240 nan 0.000 0.470 85 L N 5.881 127.168 121.223 0.106 0.000 2.313 85 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 85 L C -1.031 175.906 176.870 0.112 0.000 1.013 85 L CA -0.499 54.416 54.840 0.124 0.000 0.816 85 L CB 0.730 42.878 42.059 0.148 0.000 1.236 85 L HN 0.591 nan 8.230 nan 0.000 0.419 86 I N 4.549 125.185 120.570 0.109 0.000 2.433 86 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 86 I C -0.505 175.665 176.117 0.087 0.000 1.001 86 I CA -0.605 60.748 61.300 0.088 0.000 1.119 86 I CB 1.748 39.792 38.000 0.072 0.000 1.289 86 I HN 0.545 nan 8.210 nan 0.000 0.438 87 N N 8.167 126.920 118.700 0.089 0.000 2.621 87 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 87 N C -2.751 172.806 175.510 0.078 0.000 0.997 87 N CA -2.194 50.916 53.050 0.100 0.000 0.918 87 N CB 1.179 39.753 38.487 0.144 0.000 1.122 87 N HN 0.133 nan 8.380 nan 0.000 0.510 88 P HA 0.047 nan 4.420 nan 0.000 0.267 88 P C 0.550 177.880 177.300 0.050 0.000 1.200 88 P CA 0.020 63.149 63.100 0.049 0.000 0.772 88 P CB 0.504 32.228 31.700 0.040 0.000 0.855 89 E N 0.560 120.784 120.200 0.041 0.000 2.401 89 E HA -0.178 4.172 4.350 -0.000 0.000 0.199 89 E C 0.802 177.424 176.600 0.035 0.000 1.023 89 E CA 1.486 57.908 56.400 0.036 0.000 0.859 89 E CB -0.902 28.816 29.700 0.029 0.000 0.780 89 E HN 0.489 nan 8.360 nan 0.000 0.523 90 T N -1.553 113.022 114.554 0.035 0.000 3.055 90 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 90 T C 0.878 175.602 174.700 0.039 0.000 1.111 90 T CA 0.042 62.162 62.100 0.033 0.000 1.118 90 T CB -0.192 68.694 68.868 0.030 0.000 0.909 90 T HN -0.027 nan 8.240 nan 0.000 0.501 91 N N 2.100 120.831 118.700 0.051 0.000 2.381 91 N HA 0.258 4.998 4.740 -0.000 0.000 0.254 91 N C 1.333 176.878 175.510 0.058 0.000 1.264 91 N CA 0.620 53.711 53.050 0.069 0.000 0.942 91 N CB 1.261 39.817 38.487 0.115 0.000 1.190 91 N HN 0.502 nan 8.380 nan 0.000 0.495 92 T N -3.069 111.519 114.554 0.057 0.000 2.975 92 T HA 0.361 4.711 4.350 -0.000 0.000 0.257 92 T C 0.571 175.277 174.700 0.011 0.000 1.003 92 T CA -0.012 62.107 62.100 0.032 0.000 0.932 92 T CB -0.009 68.875 68.868 0.026 0.000 1.087 92 T HN 0.201 nan 8.240 nan 0.000 0.512 93 L N 1.539 122.754 121.223 -0.013 0.000 2.319 93 L HA 0.642 4.982 4.340 -0.000 0.000 0.267 93 L C 0.122 176.826 176.870 -0.277 0.000 1.011 93 L CA -1.436 53.328 54.840 -0.126 0.000 0.818 93 L CB 1.969 43.928 42.059 -0.167 0.000 1.316 93 L HN 0.145 nan 8.230 nan 0.000 0.432 94 M N 1.735 121.194 119.600 -0.235 0.000 2.250 94 M HA 0.325 4.805 4.480 -0.000 0.000 0.344 94 M C -1.110 174.955 176.300 -0.391 0.000 1.150 94 M CA 0.379 55.564 55.300 -0.191 0.000 1.147 94 M CB 0.409 32.955 32.600 -0.091 0.000 1.498 94 M HN 0.547 nan 8.290 nan 0.000 0.461 95 H N 2.455 121.555 119.070 0.049 0.000 2.977 95 H HA 0.587 5.143 4.556 -0.000 0.000 0.350 95 H C -0.994 174.358 175.328 0.041 0.000 1.238 95 H CA -0.668 55.400 56.048 0.035 0.000 1.124 95 H CB 1.919 31.699 29.762 0.031 0.000 1.866 95 H HN 0.812 nan 8.280 nan 0.000 0.550 96 N N 0.400 119.221 118.700 0.202 0.000 3.449 96 N HA 0.398 5.138 4.740 -0.000 0.000 0.312 96 N C -1.481 174.159 175.510 0.217 0.000 1.582 96 N CA -0.699 52.450 53.050 0.164 0.000 0.850 96 N CB 1.949 40.488 38.487 0.088 0.000 1.822 96 N HN 0.638 nan 8.380 nan 0.000 0.577 97 I N -0.649 119.993 120.570 0.120 0.000 2.692 97 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 97 I C -1.901 174.148 176.117 -0.112 0.000 1.200 97 I CA -0.496 60.808 61.300 0.007 0.000 1.036 97 I CB 1.976 39.865 38.000 -0.184 0.000 1.258 97 I HN 0.620 nan 8.210 nan 0.000 0.421 98 D N 7.231 127.477 120.400 -0.256 0.000 2.440 98 D HA 0.321 4.961 4.640 -0.000 0.000 0.239 98 D C -1.527 174.586 176.300 -0.313 0.000 1.084 98 D CA -0.077 53.772 54.000 -0.251 0.000 0.843 98 D CB 0.751 41.334 40.800 -0.361 0.000 1.097 98 D HN 0.206 nan 8.370 nan 0.000 0.531 99 F N 2.876 122.686 119.950 -0.234 0.000 2.404 99 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 99 F C 1.901 177.602 175.800 -0.165 0.000 1.120 99 F CA -0.436 57.412 58.000 -0.254 0.000 1.144 99 F CB 1.044 39.711 39.000 -0.555 0.000 1.133 99 F HN 0.516 nan 8.300 nan 0.000 0.495 100 H N 1.963 121.054 119.070 0.035 0.000 2.518 100 H HA -0.097 4.459 4.556 -0.000 0.000 0.289 100 H C 1.870 177.146 175.328 -0.087 0.000 1.051 100 H CA 0.538 56.629 56.048 0.071 0.000 1.280 100 H CB 0.462 30.377 29.762 0.255 0.000 1.380 100 H HN 0.755 nan 8.280 nan 0.000 0.566 101 A N 1.001 123.648 122.820 -0.289 0.000 2.119 101 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 101 A C 1.412 178.594 177.584 -0.669 0.000 1.152 101 A CA 0.493 51.900 52.037 -1.050 0.000 0.708 101 A CB -0.007 18.445 19.000 -0.913 0.000 0.805 101 A HN 0.314 nan 8.150 nan 0.000 0.460 102 A N -0.750 121.644 122.820 -0.710 0.000 2.264 102 A HA 0.604 4.923 4.320 -0.000 0.000 0.304 102 A C -0.004 177.385 177.584 -0.325 0.000 1.100 102 A CA -0.107 51.463 52.037 -0.778 0.000 0.839 102 A CB 0.364 18.584 19.000 -1.300 0.000 1.121 102 A HN 0.158 nan 8.150 nan 0.000 0.496 103 T N 0.619 115.055 114.554 -0.197 0.000 2.815 103 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 103 T C 0.029 174.696 174.700 -0.055 0.000 1.000 103 T CA 0.551 62.596 62.100 -0.092 0.000 0.958 103 T CB 0.860 69.700 68.868 -0.047 0.000 0.944 103 T HN 2.149 nan 8.240 nan 0.000 0.442 104 G N 1.956 110.729 108.800 -0.045 0.000 2.539 104 G HA2 0.430 4.390 3.960 -0.000 0.000 0.686 104 G HA3 0.430 4.390 3.960 -0.000 0.000 0.686 104 G C 0.114 175.004 174.900 -0.017 0.000 1.258 104 G CA -0.327 44.761 45.100 -0.019 0.000 0.846 104 G HN 1.698 nan 8.290 nan 0.000 0.647 105 A N -0.244 122.576 122.820 -0.001 0.000 2.462 105 A HA 0.102 4.422 4.320 -0.000 0.000 0.294 105 A C 1.480 179.066 177.584 0.005 0.000 1.461 105 A CA 1.725 53.766 52.037 0.007 0.000 0.765 105 A CB -1.822 17.187 19.000 0.016 0.000 1.071 105 A HN 2.527 nan 8.150 nan 0.000 0.401 106 L N -3.381 117.842 121.223 0.001 0.000 3.678 106 L HA -0.277 4.063 4.340 -0.000 0.000 0.425 106 L C 1.609 178.476 176.870 -0.005 0.000 1.240 106 L CA 0.786 55.629 54.840 0.006 0.000 0.876 106 L CB -2.027 40.044 42.059 0.020 0.000 1.766 106 L HN 2.349 nan 8.230 nan 0.000 0.917 107 G N -1.758 107.024 108.800 -0.029 0.000 2.162 107 G HA2 0.017 3.977 3.960 -0.000 0.000 0.260 107 G HA3 0.017 3.977 3.960 -0.000 0.000 0.260 107 G C 1.138 176.015 174.900 -0.039 0.000 0.976 107 G CA 0.686 45.753 45.100 -0.056 0.000 0.655 107 G HN 1.862 nan 8.290 nan 0.000 0.533 108 G N -1.778 107.018 108.800 -0.006 0.000 2.231 108 G HA2 0.133 4.093 3.960 -0.000 0.000 0.206 108 G HA3 0.133 4.093 3.960 -0.000 0.000 0.206 108 G C 1.969 176.898 174.900 0.049 0.000 0.996 108 G CA 1.053 46.180 45.100 0.046 0.000 0.645 108 G HN 1.833 nan 8.290 nan 0.000 0.498 109 G N 0.911 109.724 108.800 0.022 0.000 2.442 109 G HA2 0.169 4.129 3.960 -0.000 0.000 0.219 109 G HA3 0.169 4.129 3.960 -0.000 0.000 0.219 109 G C 1.728 176.648 174.900 0.033 0.000 1.141 109 G CA 1.831 46.946 45.100 0.025 0.000 0.763 109 G HN 1.508 nan 8.290 nan 0.000 0.554 110 G N 0.016 108.834 108.800 0.029 0.000 2.598 110 G HA2 0.115 4.075 3.960 -0.000 0.000 0.215 110 G HA3 0.115 4.075 3.960 -0.000 0.000 0.215 110 G C 1.389 176.308 174.900 0.033 0.000 1.131 110 G CA 0.276 45.392 45.100 0.027 0.000 0.785 110 G HN 0.452 nan 8.290 nan 0.000 0.539 111 L N 0.445 121.694 121.223 0.042 0.000 2.858 111 L HA 0.201 4.540 4.340 -0.000 0.000 0.251 111 L C 1.644 178.550 176.870 0.060 0.000 1.149 111 L CA 0.696 55.565 54.840 0.048 0.000 0.955 111 L CB 0.684 42.775 42.059 0.053 0.000 1.289 111 L HN 0.216 nan 8.230 nan 0.000 0.542 112 T N -4.845 109.749 114.554 0.066 0.000 3.252 112 T HA 0.218 4.568 4.350 -0.000 0.000 0.286 112 T C 0.336 175.083 174.700 0.079 0.000 1.013 112 T CA -0.410 61.739 62.100 0.082 0.000 0.914 112 T CB -0.069 68.862 68.868 0.106 0.000 1.131 112 T HN 0.067 nan 8.240 nan 0.000 0.529 113 E N 2.647 122.881 120.200 0.058 0.000 2.159 113 E HA 0.320 4.670 4.350 -0.000 0.000 0.272 113 E C -0.001 176.629 176.600 0.050 0.000 1.138 113 E CA -0.196 56.232 56.400 0.048 0.000 0.915 113 E CB 0.299 30.014 29.700 0.025 0.000 1.028 113 E HN 0.701 nan 8.360 nan 0.000 0.423 114 I N 0.565 121.175 120.570 0.067 0.000 2.465 114 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 114 I C -0.344 175.808 176.117 0.058 0.000 1.014 114 I CA -1.012 60.328 61.300 0.067 0.000 1.093 114 I CB 1.550 39.604 38.000 0.089 0.000 1.267 114 I HN 0.177 nan 8.210 nan 0.000 0.431 115 N N 5.624 124.349 118.700 0.040 0.000 2.434 115 N HA 0.400 5.140 4.740 -0.000 0.000 0.266 115 N C -2.623 172.916 175.510 0.047 0.000 1.223 115 N CA -1.280 51.787 53.050 0.028 0.000 0.972 115 N CB 0.482 38.979 38.487 0.017 0.000 1.207 115 N HN 0.443 nan 8.380 nan 0.000 0.525 116 P HA 0.022 nan 4.420 nan 0.000 0.262 116 P C 0.491 177.818 177.300 0.044 0.000 1.182 116 P CA 1.043 64.176 63.100 0.055 0.000 0.761 116 P CB 0.439 32.165 31.700 0.044 0.000 0.795 117 G N 1.580 110.409 108.800 0.048 0.000 2.176 117 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.232 117 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.232 117 G C -0.054 174.870 174.900 0.040 0.000 0.986 117 G CA -0.302 44.821 45.100 0.039 0.000 0.643 117 G HN 0.542 nan 8.290 nan 0.000 0.522 118 E N -0.104 120.125 120.200 0.048 0.000 2.320 118 E HA 0.676 5.026 4.350 -0.000 0.000 0.264 118 E C -0.024 176.611 176.600 0.058 0.000 0.923 118 E CA -0.828 55.600 56.400 0.048 0.000 0.796 118 E CB 1.721 31.449 29.700 0.046 0.000 1.262 118 E HN 0.474 nan 8.360 nan 0.000 0.428 119 K N -0.504 119.928 120.400 0.055 0.000 2.495 119 K HA 0.736 5.056 4.320 -0.000 0.000 0.268 119 K C -1.092 175.544 176.600 0.060 0.000 1.008 119 K CA -0.729 55.595 56.287 0.062 0.000 0.882 119 K CB 2.457 34.990 32.500 0.055 0.000 1.443 119 K HN 0.419 nan 8.250 nan 0.000 0.447 120 T N 0.241 114.836 114.554 0.068 0.000 2.840 120 T HA 0.507 4.857 4.350 -0.000 0.000 0.317 120 T C -1.815 172.927 174.700 0.071 0.000 1.401 120 T CA -0.797 61.343 62.100 0.066 0.000 1.028 120 T CB 1.010 69.922 68.868 0.074 0.000 1.317 120 T HN 0.573 nan 8.240 nan 0.000 0.495 121 I N 3.707 124.314 120.570 0.062 0.000 2.447 121 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 121 I C -1.091 175.067 176.117 0.068 0.000 1.023 121 I CA -0.930 60.407 61.300 0.062 0.000 1.083 121 I CB 1.837 39.860 38.000 0.038 0.000 1.245 121 I HN 0.430 nan 8.210 nan 0.000 0.434 122 L N 7.405 128.684 121.223 0.094 0.000 2.329 122 L HA 0.628 4.968 4.340 -0.000 0.000 0.279 122 L C -0.620 176.304 176.870 0.089 0.000 1.014 122 L CA -0.158 54.749 54.840 0.111 0.000 0.814 122 L CB 1.540 43.703 42.059 0.174 0.000 1.257 122 L HN 0.599 nan 8.230 nan 0.000 0.424 123 R N 4.492 125.042 120.500 0.084 0.000 2.561 123 R HA 0.673 5.013 4.340 -0.000 0.000 0.297 123 R C -1.876 174.504 176.300 0.134 0.000 0.969 123 R CA -0.562 55.561 56.100 0.039 0.000 0.879 123 R CB 1.348 31.656 30.300 0.013 0.000 1.178 123 R HN 0.680 nan 8.270 nan 0.000 0.445 124 F N 0.545 120.467 119.950 -0.047 0.000 2.613 124 F HA 0.498 5.025 4.527 -0.000 0.000 0.310 124 F C -1.349 174.389 175.800 -0.102 0.000 1.085 124 F CA -1.230 56.729 58.000 -0.069 0.000 0.945 124 F CB 1.333 40.225 39.000 -0.179 0.000 1.298 124 F HN 0.286 nan 8.300 nan 0.000 0.455 125 K N 2.153 122.551 120.400 -0.004 0.000 2.258 125 K HA 0.682 5.002 4.320 -0.000 0.000 0.284 125 K C -0.409 176.101 176.600 -0.150 0.000 1.051 125 K CA -0.537 55.508 56.287 -0.403 0.000 0.923 125 K CB 1.237 33.487 32.500 -0.416 0.000 1.046 125 K HN 0.934 nan 8.250 nan 0.000 0.474 126 A N 3.951 126.600 122.820 -0.285 0.000 3.004 126 A HA 0.069 4.389 4.320 -0.000 0.000 0.286 126 A C 1.057 178.582 177.584 -0.099 0.000 1.632 126 A CA -0.324 51.649 52.037 -0.106 0.000 1.339 126 A CB -0.638 18.269 19.000 -0.155 0.000 1.136 126 A HN 0.927 nan 8.150 nan 0.000 0.577 127 T N -1.261 113.249 114.554 -0.072 0.000 3.035 127 T HA 0.066 4.416 4.350 -0.000 0.000 0.268 127 T C 0.640 175.344 174.700 0.007 0.000 1.109 127 T CA 0.917 62.989 62.100 -0.047 0.000 1.119 127 T CB -0.199 68.647 68.868 -0.037 0.000 0.900 127 T HN 0.517 nan 8.240 nan 0.000 0.503 128 K N 2.474 122.890 120.400 0.026 0.000 2.345 128 K HA 0.460 4.780 4.320 -0.000 0.000 0.255 128 K C -3.043 173.698 176.600 0.236 0.000 0.934 128 K CA -2.471 53.897 56.287 0.135 0.000 0.801 128 K CB 2.293 34.916 32.500 0.206 0.000 1.137 128 K HN 0.071 nan 8.250 nan 0.000 0.424 129 P HA 0.324 nan 4.420 nan 0.000 0.285 129 P C -0.289 177.074 177.300 0.105 0.000 1.259 129 P CA -0.020 63.247 63.100 0.277 0.000 0.794 129 P CB 1.601 33.477 31.700 0.294 0.000 0.940 130 G N 1.169 109.905 108.800 -0.108 0.000 2.359 130 G HA2 0.326 4.286 3.960 -0.000 0.000 0.293 130 G HA3 0.326 4.286 3.960 -0.000 0.000 0.293 130 G C -1.178 173.344 174.900 -0.630 0.000 1.300 130 G CA -0.359 44.066 45.100 -1.125 0.000 0.888 130 G HN 0.488 nan 8.290 nan 0.000 0.541 131 V N -2.085 117.357 119.914 -0.787 0.000 2.532 131 V HA 0.936 5.056 4.120 -0.000 0.000 0.295 131 V C -0.534 175.303 176.094 -0.429 0.000 1.041 131 V CA -0.971 61.137 62.300 -0.320 0.000 0.926 131 V CB 1.039 32.729 31.823 -0.222 0.000 0.992 131 V HN 0.783 nan 8.190 nan 0.000 0.457 132 F N 1.297 121.205 119.950 -0.071 0.000 2.591 132 F HA 0.655 5.182 4.527 0.000 0.000 0.309 132 F C 0.051 175.835 175.800 -0.027 0.000 1.098 132 F CA -0.999 57.004 58.000 0.006 0.000 0.937 132 F CB 2.260 41.305 39.000 0.074 0.000 1.250 132 F HN 0.413 nan 8.300 nan 0.000 0.447 133 V N 2.435 122.420 119.914 0.119 0.000 2.881 133 V HA 0.192 4.311 4.120 -0.000 0.000 0.303 133 V C -0.859 175.115 176.094 -0.200 0.000 1.070 133 V CA -0.244 61.980 62.300 -0.126 0.000 1.074 133 V CB 1.049 32.738 31.823 -0.223 0.000 1.012 133 V HN 0.639 nan 8.190 nan 0.000 0.482 134 Y N 2.295 122.435 120.300 -0.266 0.000 2.512 134 Y HA 0.868 5.418 4.550 -0.000 0.000 0.348 134 Y C -0.649 175.093 175.900 -0.263 0.000 0.990 134 Y CA -1.499 56.327 58.100 -0.457 0.000 1.033 134 Y CB 1.358 39.356 38.460 -0.770 0.000 1.259 134 Y HN 0.864 nan 8.280 nan 0.000 0.461 135 H N 0.127 119.187 119.070 -0.016 0.000 3.037 135 H HA 0.515 5.071 4.556 -0.000 0.000 0.336 135 H C -1.490 173.995 175.328 0.262 0.000 1.323 135 H CA -1.476 54.671 56.048 0.166 0.000 1.159 135 H CB 0.773 30.560 29.762 0.041 0.000 1.882 135 H HN 1.131 nan 8.280 nan 0.000 0.535 136 C N 1.800 121.417 119.300 0.528 0.000 2.604 136 C HA 0.802 5.262 4.460 -0.000 0.000 0.396 136 C C 0.620 175.810 174.990 0.333 0.000 1.282 136 C CA 0.672 59.906 59.018 0.360 0.000 2.292 136 C CB -0.825 27.070 27.740 0.257 0.000 2.633 136 C HN 1.047 nan 8.230 nan 0.000 0.620 137 A N 5.945 128.862 122.820 0.162 0.000 3.277 137 A HA 0.517 4.837 4.320 -0.000 0.000 0.281 137 A C -2.993 174.599 177.584 0.012 0.000 1.179 137 A CA -0.641 51.478 52.037 0.137 0.000 0.879 137 A CB 0.237 19.368 19.000 0.218 0.000 1.374 137 A HN 0.703 nan 8.150 nan 0.000 0.590 138 P HA 0.388 nan 4.420 nan 0.000 0.282 138 P C -2.680 174.590 177.300 -0.050 0.000 1.274 138 P CA -1.140 61.878 63.100 -0.137 0.000 0.770 138 P CB 0.279 31.779 31.700 -0.333 0.000 0.867 139 P HA -0.033 nan 4.420 nan 0.000 0.261 139 P C 1.161 178.469 177.300 0.013 0.000 1.173 139 P CA 1.577 64.683 63.100 0.010 0.000 0.760 139 P CB -0.011 31.694 31.700 0.008 0.000 0.783 140 G N 2.971 111.792 108.800 0.035 0.000 2.199 140 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 140 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 140 G C 0.489 175.442 174.900 0.087 0.000 0.982 140 G CA 0.086 45.212 45.100 0.045 0.000 0.632 140 G HN 0.503 nan 8.290 nan 0.000 0.529 141 M N 0.621 120.288 119.600 0.111 0.000 3.039 141 M HA 0.284 4.764 4.480 -0.000 0.000 0.442 141 M C 1.786 178.245 176.300 0.264 0.000 1.408 141 M CA -0.005 55.446 55.300 0.252 0.000 0.804 141 M CB 0.512 33.292 32.600 0.300 0.000 1.471 141 M HN 0.038 nan 8.290 nan 0.000 0.516 142 V N 2.486 122.498 119.914 0.164 0.000 2.220 142 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 142 V C -0.226 175.982 176.094 0.190 0.000 1.049 142 V CA 2.328 64.719 62.300 0.151 0.000 1.003 142 V CB -1.725 30.171 31.823 0.121 0.000 0.634 142 V HN 0.287 nan 8.190 nan 0.000 0.444 143 P HA -0.198 nan 4.420 nan 0.000 0.218 143 P C 1.459 178.901 177.300 0.237 0.000 1.149 143 P CA 1.647 64.827 63.100 0.134 0.000 0.817 143 P CB -0.176 31.559 31.700 0.059 0.000 0.785 144 W N 1.338 122.716 121.300 0.130 0.000 2.358 144 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 144 W C 2.472 179.104 176.519 0.189 0.000 1.208 144 W CA 1.565 59.003 57.345 0.154 0.000 1.274 144 W CB -1.232 28.385 29.460 0.261 0.000 1.138 144 W HN 0.094 nan 8.180 nan 0.000 0.515 145 H N -1.476 117.632 119.070 0.063 0.000 2.357 145 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 145 H C 2.197 177.491 175.328 -0.057 0.000 1.082 145 H CA 1.947 57.935 56.048 -0.100 0.000 1.342 145 H CB -0.442 29.341 29.762 0.036 0.000 1.389 145 H HN -0.024 nan 8.280 nan 0.000 0.511 146 V N 1.360 121.362 119.914 0.146 0.000 2.343 146 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 146 V C 2.639 178.743 176.094 0.017 0.000 1.051 146 V CA 1.734 64.070 62.300 0.060 0.000 1.036 146 V CB -0.471 31.339 31.823 -0.022 0.000 0.654 146 V HN 0.382 nan 8.190 nan 0.000 0.451 147 V N -3.080 116.868 119.914 0.057 0.000 3.573 147 V HA 0.142 4.262 4.120 -0.000 0.000 0.270 147 V C 1.518 177.703 176.094 0.152 0.000 1.221 147 V CA 1.257 63.618 62.300 0.102 0.000 1.163 147 V CB -0.077 31.900 31.823 0.258 0.000 0.847 147 V HN 0.393 nan 8.190 nan 0.000 0.468 148 S N 0.807 116.529 115.700 0.037 0.000 2.597 148 S HA 0.502 4.972 4.470 -0.000 0.000 0.224 148 S C 1.554 176.208 174.600 0.090 0.000 0.955 148 S CA 0.601 58.818 58.200 0.029 0.000 0.933 148 S CB 0.312 63.301 63.200 -0.352 0.000 0.788 148 S HN 1.289 nan 8.310 nan 0.000 0.488 149 G N 1.684 110.513 108.800 0.048 0.000 2.141 149 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 149 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 149 G C 0.196 175.092 174.900 -0.007 0.000 0.984 149 G CA 0.075 45.182 45.100 0.012 0.000 0.660 149 G HN 0.490 nan 8.290 nan 0.000 0.525 150 M N 1.609 121.192 119.600 -0.028 0.000 3.586 150 M HA 0.423 4.903 4.480 -0.000 0.000 0.225 150 M C 0.289 176.734 176.300 0.242 0.000 1.428 150 M CA 0.179 55.453 55.300 -0.043 0.000 1.613 150 M CB -0.624 31.865 32.600 -0.185 0.000 1.063 150 M HN 0.586 nan 8.290 nan 0.000 0.593 151 N N 0.089 118.943 118.700 0.257 0.000 2.859 151 N HA 0.863 5.603 4.740 -0.000 0.000 0.250 151 N C -0.833 174.581 175.510 -0.159 0.000 1.341 151 N CA -0.842 52.280 53.050 0.120 0.000 0.881 151 N CB 1.252 39.757 38.487 0.029 0.000 1.516 151 N HN 0.195 nan 8.380 nan 0.000 0.503 152 G N -0.800 107.547 108.800 -0.755 0.000 2.694 152 G HA2 0.903 4.863 3.960 -0.000 0.000 0.246 152 G HA3 0.903 4.863 3.960 -0.000 0.000 0.246 152 G C -1.770 172.585 174.900 -0.908 0.000 1.205 152 G CA -0.251 44.357 45.100 -0.820 0.000 0.891 152 G HN 1.130 nan 8.290 nan 0.000 0.515 153 A N -1.014 121.338 122.820 -0.779 0.000 2.610 153 A HA 0.822 5.142 4.320 -0.000 0.000 0.291 153 A C -1.115 176.402 177.584 -0.110 0.000 1.086 153 A CA -0.098 51.702 52.037 -0.395 0.000 0.677 153 A CB 1.184 19.922 19.000 -0.437 0.000 1.278 153 A HN 1.957 nan 8.150 nan 0.000 0.414 154 I N -1.831 118.774 120.570 0.060 0.000 3.042 154 I HA 0.869 5.039 4.170 -0.000 0.000 0.310 154 I C -0.770 175.374 176.117 0.044 0.000 1.117 154 I CA -1.143 60.198 61.300 0.068 0.000 1.003 154 I CB 2.282 40.401 38.000 0.198 0.000 1.228 154 I HN 0.804 nan 8.210 nan 0.000 0.443 155 M N 4.770 124.369 119.600 -0.003 0.000 2.190 155 M HA 0.562 5.042 4.480 -0.000 0.000 0.312 155 M C -1.935 174.402 176.300 0.062 0.000 0.990 155 M CA -0.664 54.654 55.300 0.030 0.000 0.927 155 M CB 1.864 34.434 32.600 -0.049 0.000 1.571 155 M HN 0.536 nan 8.290 nan 0.000 0.427 156 V N 6.854 126.868 119.914 0.166 0.000 2.277 156 V HA 0.336 4.456 4.120 -0.000 0.000 0.269 156 V C -0.065 176.149 176.094 0.201 0.000 1.036 156 V CA -0.539 61.841 62.300 0.134 0.000 0.821 156 V CB 0.699 32.627 31.823 0.175 0.000 1.052 156 V HN 0.829 nan 8.190 nan 0.000 0.462 157 L N 7.095 128.327 121.223 0.016 0.000 2.417 157 L HA 0.363 4.703 4.340 -0.000 0.000 0.268 157 L C -2.105 174.834 176.870 0.114 0.000 1.158 157 L CA -1.582 53.264 54.840 0.009 0.000 0.819 157 L CB 1.040 42.961 42.059 -0.230 0.000 1.112 157 L HN 0.357 nan 8.230 nan 0.000 0.458 158 P HA 0.100 nan 4.420 nan 0.000 0.269 158 P C 0.011 177.435 177.300 0.207 0.000 1.215 158 P CA -0.224 62.960 63.100 0.141 0.000 0.780 158 P CB 0.515 32.266 31.700 0.086 0.000 0.898 159 R N 1.356 121.952 120.500 0.160 0.000 2.152 159 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 159 R C 0.767 177.104 176.300 0.061 0.000 1.117 159 R CA 1.104 57.269 56.100 0.108 0.000 0.981 159 R CB -0.145 30.174 30.300 0.033 0.000 0.870 159 R HN 0.542 nan 8.270 nan 0.000 0.451 160 E N 0.432 120.685 120.200 0.089 0.000 2.394 160 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 160 E C 0.716 177.399 176.600 0.138 0.000 1.044 160 E CA 0.251 56.716 56.400 0.108 0.000 0.939 160 E CB 0.498 30.276 29.700 0.130 0.000 1.089 160 E HN 0.410 nan 8.360 nan 0.000 0.456 161 G N 1.041 109.893 108.800 0.086 0.000 2.750 161 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.228 161 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.228 161 G C -0.252 174.590 174.900 -0.097 0.000 1.367 161 G CA -0.546 44.538 45.100 -0.026 0.000 0.871 161 G HN 0.201 nan 8.290 nan 0.000 0.560 162 L N 0.404 121.471 121.223 -0.259 0.000 2.399 162 L HA 0.705 5.045 4.340 -0.000 0.000 0.266 162 L C 0.544 177.208 176.870 -0.344 0.000 1.114 162 L CA -0.595 54.054 54.840 -0.318 0.000 0.804 162 L CB 1.305 43.138 42.059 -0.377 0.000 1.146 162 L HN 0.709 nan 8.230 nan 0.000 0.451 163 H N -1.284 117.727 119.070 -0.098 0.000 2.980 163 H HA 0.288 4.844 4.556 -0.000 0.000 0.367 163 H C -0.890 174.412 175.328 -0.043 0.000 1.206 163 H CA -0.920 55.075 56.048 -0.088 0.000 1.126 163 H CB 1.410 31.141 29.762 -0.051 0.000 1.838 163 H HN 0.633 nan 8.280 nan 0.000 0.552 164 D N -0.221 120.134 120.400 -0.075 0.000 2.425 164 D HA 0.123 4.763 4.640 -0.000 0.000 0.274 164 D C 1.597 177.906 176.300 0.016 0.000 1.242 164 D CA -0.179 53.719 54.000 -0.170 0.000 1.060 164 D CB -0.093 40.479 40.800 -0.379 0.000 1.112 164 D HN 0.644 nan 8.370 nan 0.000 0.561 165 G N -1.303 107.501 108.800 0.007 0.000 2.509 165 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 165 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 165 G C 1.052 175.971 174.900 0.032 0.000 1.124 165 G CA 0.249 45.372 45.100 0.038 0.000 0.776 165 G HN 0.271 nan 8.290 nan 0.000 0.547 166 K N -0.126 120.287 120.400 0.022 0.000 2.373 166 K HA 0.255 4.574 4.320 -0.000 0.000 0.202 166 K C 1.404 178.013 176.600 0.014 0.000 1.025 166 K CA 0.339 56.635 56.287 0.015 0.000 1.115 166 K CB 0.803 33.310 32.500 0.013 0.000 0.858 166 K HN 0.306 nan 8.250 nan 0.000 0.525 167 G N 1.434 110.251 108.800 0.029 0.000 2.176 167 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 167 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 167 G C 0.007 174.990 174.900 0.137 0.000 0.986 167 G CA -0.120 45.000 45.100 0.033 0.000 0.643 167 G HN 0.218 nan 8.290 nan 0.000 0.522 168 K N 1.273 121.717 120.400 0.074 0.000 2.249 168 K HA 0.707 5.027 4.320 -0.000 0.000 0.280 168 K C 0.880 177.446 176.600 -0.056 0.000 1.033 168 K CA 0.551 56.854 56.287 0.027 0.000 0.946 168 K CB 1.070 33.544 32.500 -0.044 0.000 1.005 168 K HN 0.697 nan 8.250 nan 0.000 0.469 169 A N 4.012 126.744 122.820 -0.146 0.000 2.498 169 A HA 0.237 4.557 4.320 -0.000 0.000 0.239 169 A C -0.588 176.768 177.584 -0.381 0.000 1.068 169 A CA 0.114 51.869 52.037 -0.469 0.000 0.766 169 A CB -0.130 18.653 19.000 -0.362 0.000 1.003 169 A HN 0.679 nan 8.150 nan 0.000 0.497 170 L N 2.684 123.641 121.223 -0.444 0.000 2.372 170 L HA 0.380 4.720 4.340 -0.000 0.000 0.273 170 L C -0.437 176.330 176.870 -0.172 0.000 0.989 170 L CA -0.227 54.340 54.840 -0.454 0.000 0.841 170 L CB 2.101 43.699 42.059 -0.769 0.000 1.225 170 L HN 0.711 nan 8.230 nan 0.000 0.414 171 T N 1.880 116.446 114.554 0.021 0.000 2.791 171 T HA 0.432 4.782 4.350 -0.000 0.000 0.288 171 T C -0.541 174.300 174.700 0.235 0.000 0.999 171 T CA -0.432 61.678 62.100 0.017 0.000 0.952 171 T CB 0.522 69.340 68.868 -0.085 0.000 0.938 171 T HN 0.287 nan 8.240 nan 0.000 0.444 172 Y N 0.786 121.235 120.300 0.248 0.000 2.307 172 Y HA 0.500 5.050 4.550 -0.000 0.000 0.324 172 Y C 0.785 176.673 175.900 -0.021 0.000 1.238 172 Y CA -1.155 56.956 58.100 0.018 0.000 1.280 172 Y CB 0.518 38.926 38.460 -0.088 0.000 1.248 172 Y HN 0.408 nan 8.280 nan 0.000 0.508 173 D N 0.679 121.151 120.400 0.120 0.000 2.240 173 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 173 D C 0.099 176.462 176.300 0.106 0.000 0.963 173 D CA 1.079 55.118 54.000 0.066 0.000 0.863 173 D CB 0.306 41.126 40.800 0.034 0.000 0.973 173 D HN 0.741 nan 8.370 nan 0.000 0.501 174 K N -0.345 120.142 120.400 0.144 0.000 2.579 174 K HA 0.540 4.860 4.320 -0.000 0.000 0.284 174 K C -1.605 174.946 176.600 -0.081 0.000 0.990 174 K CA -0.826 55.487 56.287 0.044 0.000 0.880 174 K CB 2.257 34.702 32.500 -0.093 0.000 1.488 174 K HN -0.060 nan 8.250 nan 0.000 0.425 175 I N 1.066 121.501 120.570 -0.226 0.000 2.769 175 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 175 I C -1.930 173.980 176.117 -0.346 0.000 1.128 175 I CA -0.898 60.207 61.300 -0.325 0.000 1.031 175 I CB 1.808 39.575 38.000 -0.387 0.000 1.235 175 I HN 0.734 nan 8.210 nan 0.000 0.423 176 Y N 5.561 125.820 120.300 -0.068 0.000 2.512 176 Y HA 0.432 4.982 4.550 -0.000 0.000 0.348 176 Y C -1.211 174.667 175.900 -0.037 0.000 0.990 176 Y CA -0.575 57.465 58.100 -0.101 0.000 1.033 176 Y CB 1.851 40.207 38.460 -0.174 0.000 1.259 176 Y HN 0.412 nan 8.280 nan 0.000 0.461 177 Y N 2.490 122.782 120.300 -0.014 0.000 2.345 177 Y HA 0.678 5.228 4.550 -0.000 0.000 0.331 177 Y C -1.557 174.242 175.900 -0.168 0.000 0.959 177 Y CA -1.877 56.175 58.100 -0.080 0.000 1.204 177 Y CB 0.833 39.254 38.460 -0.066 0.000 1.135 177 Y HN 0.345 nan 8.280 nan 0.000 0.477 178 V N 6.611 126.281 119.914 -0.408 0.000 2.333 178 V HA 0.547 4.667 4.120 -0.000 0.000 0.274 178 V C 0.537 176.106 176.094 -0.876 0.000 1.028 178 V CA -0.409 61.459 62.300 -0.720 0.000 0.851 178 V CB 1.026 32.388 31.823 -0.769 0.000 1.000 178 V HN 0.994 nan 8.190 nan 0.000 0.456 179 G N 3.592 111.840 108.800 -0.920 0.000 2.322 179 G HA2 0.545 4.505 3.960 -0.000 0.000 0.309 179 G HA3 0.545 4.505 3.960 -0.000 0.000 0.309 179 G C -0.552 174.186 174.900 -0.271 0.000 1.121 179 G CA -0.316 44.429 45.100 -0.591 0.000 0.886 179 G HN 0.709 nan 8.290 nan 0.000 0.447 180 E N 1.253 121.381 120.200 -0.119 0.000 2.166 180 E HA 0.457 4.807 4.350 -0.000 0.000 0.275 180 E C -0.797 175.752 176.600 -0.084 0.000 0.941 180 E CA -0.716 55.723 56.400 0.064 0.000 0.784 180 E CB 1.346 31.217 29.700 0.285 0.000 1.115 180 E HN 0.334 nan 8.360 nan 0.000 0.399 181 Q N 3.481 123.160 119.800 -0.202 0.000 2.321 181 Q HA 0.216 4.556 4.340 -0.000 0.000 0.270 181 Q C -1.821 173.875 176.000 -0.507 0.000 1.032 181 Q CA -0.827 54.724 55.803 -0.421 0.000 0.784 181 Q CB 1.362 29.684 28.738 -0.693 0.000 1.264 181 Q HN 0.555 nan 8.270 nan 0.000 0.448 182 D N 3.291 123.449 120.400 -0.403 0.000 2.249 182 D HA 0.311 4.951 4.640 -0.000 0.000 0.246 182 D C -0.786 175.239 176.300 -0.458 0.000 1.114 182 D CA -0.125 53.659 54.000 -0.359 0.000 0.854 182 D CB 0.461 41.164 40.800 -0.161 0.000 1.132 182 D HN 0.220 nan 8.370 nan 0.000 0.461 183 F N 0.955 120.713 119.950 -0.320 0.000 2.492 183 F HA 0.363 4.890 4.527 0.000 0.000 0.327 183 F C -0.445 175.072 175.800 -0.471 0.000 1.079 183 F CA -1.077 56.782 58.000 -0.236 0.000 0.967 183 F CB 1.556 40.438 39.000 -0.197 0.000 1.169 183 F HN 0.191 nan 8.300 nan 0.000 0.472 184 Y N 1.756 122.222 120.300 0.276 0.000 2.749 184 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 184 Y C -0.609 175.401 175.900 0.184 0.000 1.015 184 Y CA -0.986 57.232 58.100 0.198 0.000 1.270 184 Y CB 0.989 39.536 38.460 0.145 0.000 1.097 184 Y HN 0.146 nan 8.280 nan 0.000 0.571 185 V N 4.680 124.745 119.914 0.251 0.000 2.406 185 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 185 V C -2.128 174.190 176.094 0.372 0.000 1.043 185 V CA -2.336 60.107 62.300 0.238 0.000 0.915 185 V CB 1.128 32.966 31.823 0.025 0.000 0.988 185 V HN 0.427 nan 8.190 nan 0.000 0.466 186 P HA 0.268 nan 4.420 nan 0.000 0.267 186 P C -0.414 177.055 177.300 0.281 0.000 1.200 186 P CA -0.008 63.270 63.100 0.297 0.000 0.772 186 P CB 0.584 32.491 31.700 0.344 0.000 0.855 187 R N 1.326 121.916 120.500 0.150 0.000 2.854 187 R HA 0.401 4.741 4.340 -0.000 0.000 0.271 187 R C 0.010 176.315 176.300 0.008 0.000 0.996 187 R CA -0.768 55.343 56.100 0.019 0.000 0.961 187 R CB 1.091 31.329 30.300 -0.103 0.000 1.182 187 R HN 0.496 nan 8.270 nan 0.000 0.479 188 D N -0.118 120.261 120.400 -0.034 0.000 2.511 188 D HA 0.031 4.671 4.640 -0.000 0.000 0.276 188 D C 0.469 176.748 176.300 -0.036 0.000 1.220 188 D CA -0.432 53.552 54.000 -0.026 0.000 1.077 188 D CB 0.450 41.228 40.800 -0.037 0.000 1.126 188 D HN 0.273 nan 8.370 nan 0.000 0.583 189 E N -0.827 119.356 120.200 -0.028 0.000 2.333 189 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 189 E C 0.684 177.261 176.600 -0.038 0.000 1.007 189 E CA 0.548 56.932 56.400 -0.027 0.000 0.845 189 E CB -0.239 29.450 29.700 -0.019 0.000 0.766 189 E HN 0.385 nan 8.360 nan 0.000 0.507 190 N N -0.273 118.397 118.700 -0.049 0.000 2.336 190 N HA 0.022 4.762 4.740 -0.000 0.000 0.189 190 N C 0.933 176.394 175.510 -0.082 0.000 1.113 190 N CA 0.786 53.803 53.050 -0.055 0.000 0.858 190 N CB 1.047 39.504 38.487 -0.050 0.000 0.970 190 N HN 0.222 nan 8.380 nan 0.000 0.471 191 G N 1.197 109.936 108.800 -0.102 0.000 2.143 191 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 191 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 191 G C 0.137 174.875 174.900 -0.271 0.000 0.991 191 G CA 0.514 45.518 45.100 -0.161 0.000 0.689 191 G HN 0.427 nan 8.290 nan 0.000 0.522 192 K N 0.230 120.502 120.400 -0.212 0.000 2.143 192 K HA 0.625 4.945 4.320 -0.000 0.000 0.272 192 K C 0.291 176.760 176.600 -0.219 0.000 1.001 192 K CA -0.894 55.257 56.287 -0.226 0.000 0.915 192 K CB 0.321 32.763 32.500 -0.095 0.000 1.047 192 K HN 0.165 nan 8.250 nan 0.000 0.458 193 Y N 2.654 122.967 120.300 0.021 0.000 2.511 193 Y HA 0.055 4.605 4.550 -0.000 0.000 0.332 193 Y C 0.603 176.498 175.900 -0.008 0.000 1.177 193 Y CA 0.126 58.246 58.100 0.034 0.000 1.422 193 Y CB 0.661 39.154 38.460 0.055 0.000 1.271 193 Y HN 0.358 nan 8.280 nan 0.000 0.550 194 K N 3.519 124.009 120.400 0.150 0.000 2.098 194 K HA 0.408 4.728 4.320 -0.000 0.000 0.257 194 K C -0.714 175.819 176.600 -0.111 0.000 0.999 194 K CA -0.888 55.363 56.287 -0.060 0.000 0.924 194 K CB 0.944 33.336 32.500 -0.180 0.000 1.028 194 K HN 0.511 nan 8.250 nan 0.000 0.466 195 K N 1.516 121.745 120.400 -0.285 0.000 2.259 195 K HA 0.405 4.725 4.320 -0.000 0.000 0.249 195 K C -1.263 175.115 176.600 -0.369 0.000 0.942 195 K CA -0.745 55.445 56.287 -0.163 0.000 0.816 195 K CB 1.330 33.786 32.500 -0.073 0.000 1.155 195 K HN 0.381 nan 8.250 nan 0.000 0.428 196 Y N 0.123 120.528 120.300 0.174 0.000 2.545 196 Y HA 0.160 4.710 4.550 -0.000 0.000 0.348 196 Y C 1.091 177.140 175.900 0.249 0.000 1.002 196 Y CA -0.813 57.397 58.100 0.183 0.000 1.039 196 Y CB 1.930 40.489 38.460 0.164 0.000 1.271 196 Y HN 0.638 nan 8.280 nan 0.000 0.467 197 E N 1.506 121.864 120.200 0.263 0.000 2.028 197 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 197 E C 0.063 176.737 176.600 0.125 0.000 0.988 197 E CA 1.137 57.643 56.400 0.177 0.000 0.799 197 E CB 0.159 29.921 29.700 0.103 0.000 0.755 197 E HN 0.556 nan 8.360 nan 0.000 0.447 198 A N 0.306 123.107 122.820 -0.030 0.000 2.423 198 A HA 0.358 4.678 4.320 -0.000 0.000 0.304 198 A C -2.079 175.210 177.584 -0.492 0.000 1.104 198 A CA -1.454 50.449 52.037 -0.223 0.000 0.757 198 A CB 0.894 19.855 19.000 -0.066 0.000 1.313 198 A HN -0.159 nan 8.150 nan 0.000 0.423 199 P HA -0.174 nan 4.420 nan 0.000 0.216 199 P C 1.559 178.908 177.300 0.083 0.000 1.153 199 P CA 2.241 65.169 63.100 -0.285 0.000 0.858 199 P CB -0.061 31.581 31.700 -0.098 0.000 0.789 200 G N 0.316 109.161 108.800 0.076 0.000 2.450 200 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 200 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 200 G C 1.161 176.048 174.900 -0.021 0.000 1.130 200 G CA 0.775 45.910 45.100 0.059 0.000 0.760 200 G HN 0.179 nan 8.290 nan 0.000 0.557 201 D N 0.854 121.234 120.400 -0.034 0.000 2.218 201 D HA -0.001 4.639 4.640 -0.000 0.000 0.204 201 D C 2.565 178.747 176.300 -0.196 0.000 0.976 201 D CA 1.109 55.108 54.000 -0.002 0.000 0.853 201 D CB -0.170 40.720 40.800 0.151 0.000 0.939 201 D HN 0.370 nan 8.370 nan 0.000 0.481 202 A N -0.672 121.867 122.820 -0.469 0.000 2.195 202 A HA -0.016 4.304 4.320 -0.000 0.000 0.210 202 A C 1.826 179.183 177.584 -0.378 0.000 1.165 202 A CA -0.041 51.434 52.037 -0.937 0.000 0.806 202 A CB -0.517 17.918 19.000 -0.942 0.000 0.847 202 A HN 0.225 nan 8.150 nan 0.000 0.482 203 Y N 0.984 121.055 120.300 -0.382 0.000 2.014 203 Y HA -0.342 4.208 4.550 -0.000 0.000 0.272 203 Y C 2.341 177.986 175.900 -0.425 0.000 1.164 203 Y CA 2.651 60.376 58.100 -0.624 0.000 1.114 203 Y CB -0.280 37.673 38.460 -0.845 0.000 0.961 203 Y HN 0.477 nan 8.280 nan 0.000 0.489 204 E N -0.270 119.802 120.200 -0.214 0.000 2.070 204 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 204 E C 1.795 178.272 176.600 -0.204 0.000 1.004 204 E CA 1.845 58.127 56.400 -0.196 0.000 0.805 204 E CB -0.225 29.455 29.700 -0.033 0.000 0.744 204 E HN 0.545 nan 8.360 nan 0.000 0.451 205 D N -0.596 119.728 120.400 -0.127 0.000 2.144 205 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 205 D C 1.895 178.162 176.300 -0.056 0.000 0.984 205 D CA 1.443 55.422 54.000 -0.035 0.000 0.834 205 D CB -0.377 40.480 40.800 0.095 0.000 0.955 205 D HN 0.203 nan 8.370 nan 0.000 0.465 206 T N 0.160 114.629 114.554 -0.142 0.000 2.812 206 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 206 T C 2.231 176.844 174.700 -0.145 0.000 1.042 206 T CA 0.428 62.490 62.100 -0.063 0.000 1.140 206 T CB -0.186 68.693 68.868 0.017 0.000 0.870 206 T HN -0.032 nan 8.240 nan 0.000 0.445 207 V N 1.719 121.411 119.914 -0.370 0.000 2.490 207 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 207 V C 2.495 178.474 176.094 -0.191 0.000 1.061 207 V CA 1.576 63.661 62.300 -0.358 0.000 1.064 207 V CB -0.515 30.980 31.823 -0.546 0.000 0.670 207 V HN 0.450 nan 8.190 nan 0.000 0.461 208 K N -0.041 120.277 120.400 -0.136 0.000 2.057 208 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 208 K C 1.997 178.588 176.600 -0.014 0.000 1.049 208 K CA 1.722 57.972 56.287 -0.060 0.000 0.931 208 K CB -0.120 32.362 32.500 -0.030 0.000 0.714 208 K HN 0.364 nan 8.250 nan 0.000 0.440 209 V N 1.334 121.264 119.914 0.027 0.000 2.379 209 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 209 V C 2.325 178.478 176.094 0.099 0.000 1.044 209 V CA 1.738 64.111 62.300 0.122 0.000 1.036 209 V CB -0.394 31.566 31.823 0.228 0.000 0.664 209 V HN 0.367 nan 8.190 nan 0.000 0.453 210 M N -0.431 119.115 119.600 -0.090 0.000 2.149 210 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 210 M C 2.332 178.490 176.300 -0.237 0.000 1.064 210 M CA 1.821 56.855 55.300 -0.444 0.000 1.102 210 M CB -0.485 31.839 32.600 -0.459 0.000 1.369 210 M HN 0.178 nan 8.290 nan 0.000 0.408 211 R N -0.211 120.216 120.500 -0.120 0.000 2.237 211 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 211 R C 2.120 178.410 176.300 -0.017 0.000 1.080 211 R CA 1.632 57.691 56.100 -0.068 0.000 0.995 211 R CB -0.615 29.651 30.300 -0.056 0.000 0.875 211 R HN 0.528 nan 8.270 nan 0.000 0.462 212 T N -1.762 112.805 114.554 0.021 0.000 3.113 212 T HA 0.083 4.433 4.350 -0.000 0.000 0.256 212 T C 1.056 175.804 174.700 0.081 0.000 1.131 212 T CA 0.089 62.222 62.100 0.056 0.000 1.074 212 T CB -0.136 68.783 68.868 0.085 0.000 0.944 212 T HN 0.266 nan 8.240 nan 0.000 0.516 213 L N 0.414 121.690 121.223 0.087 0.000 4.001 213 L HA -0.141 4.199 4.340 -0.000 0.000 0.413 213 L C -0.510 176.492 176.870 0.220 0.000 1.185 213 L CA 0.596 55.515 54.840 0.132 0.000 0.963 213 L CB -2.798 39.305 42.059 0.072 0.000 1.976 213 L HN 0.386 nan 8.230 nan 0.000 0.939 214 T N 0.480 115.201 114.554 0.279 0.000 2.934 214 T HA 0.414 4.764 4.350 -0.000 0.000 0.328 214 T C -2.128 172.663 174.700 0.152 0.000 1.068 214 T CA -0.998 61.211 62.100 0.181 0.000 1.018 214 T CB 1.849 70.783 68.868 0.110 0.000 1.009 214 T HN -0.005 nan 8.240 nan 0.000 0.471 215 P HA 0.132 nan 4.420 nan 0.000 0.272 215 P C 1.006 178.195 177.300 -0.185 0.000 1.223 215 P CA -0.237 62.564 63.100 -0.498 0.000 0.784 215 P CB 0.881 32.228 31.700 -0.589 0.000 0.923 216 T N -1.487 113.002 114.554 -0.109 0.000 3.054 216 T HA 0.039 4.388 4.350 -0.000 0.000 0.259 216 T C 0.254 174.838 174.700 -0.193 0.000 1.092 216 T CA 0.792 62.900 62.100 0.012 0.000 1.121 216 T CB -0.485 68.547 68.868 0.274 0.000 0.912 216 T HN 0.509 nan 8.240 nan 0.000 0.489 217 H N -0.744 118.246 119.070 -0.133 0.000 2.894 217 H HA 0.711 5.267 4.556 -0.000 0.000 0.367 217 H C -1.511 173.722 175.328 -0.159 0.000 1.144 217 H CA -0.841 55.140 56.048 -0.110 0.000 1.180 217 H CB 2.309 32.047 29.762 -0.040 0.000 1.758 217 H HN 0.017 nan 8.280 nan 0.000 0.541 218 V N 3.408 123.269 119.914 -0.088 0.000 2.488 218 V HA 0.480 4.600 4.120 -0.000 0.000 0.293 218 V C -0.599 175.330 176.094 -0.276 0.000 1.027 218 V CA -0.737 61.444 62.300 -0.198 0.000 0.862 218 V CB 1.346 33.040 31.823 -0.215 0.000 1.008 218 V HN 0.676 nan 8.190 nan 0.000 0.428 219 V N 1.281 121.035 119.914 -0.266 0.000 3.102 219 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 219 V C -1.190 174.751 176.094 -0.255 0.000 1.135 219 V CA -0.855 61.261 62.300 -0.308 0.000 1.022 219 V CB 2.502 34.275 31.823 -0.083 0.000 1.056 219 V HN 0.403 nan 8.190 nan 0.000 0.436 220 F N 1.088 120.956 119.950 -0.137 0.000 2.450 220 F HA 0.570 5.097 4.527 -0.000 0.000 0.332 220 F C 1.219 176.909 175.800 -0.183 0.000 1.093 220 F CA -0.822 57.064 58.000 -0.191 0.000 1.003 220 F CB 0.691 39.581 39.000 -0.184 0.000 1.151 220 F HN 0.922 nan 8.300 nan 0.000 0.474 221 N N 1.420 120.106 118.700 -0.023 0.000 2.721 221 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 221 N C 1.033 176.526 175.510 -0.029 0.000 1.072 221 N CA 0.621 53.620 53.050 -0.085 0.000 0.710 221 N CB -0.673 37.749 38.487 -0.108 0.000 0.993 221 N HN 1.174 nan 8.380 nan 0.000 0.547 222 G N -1.981 106.819 108.800 0.001 0.000 2.184 222 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.264 222 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.264 222 G C 0.005 174.962 174.900 0.096 0.000 0.975 222 G CA 0.765 45.916 45.100 0.085 0.000 0.642 222 G HN 1.361 nan 8.290 nan 0.000 0.536 223 A N -1.535 121.303 122.820 0.031 0.000 2.599 223 A HA 0.740 5.060 4.320 -0.000 0.000 0.294 223 A C -0.189 177.374 177.584 -0.035 0.000 1.055 223 A CA 0.095 52.129 52.037 -0.004 0.000 0.683 223 A CB 1.007 19.986 19.000 -0.035 0.000 1.278 223 A HN 1.442 nan 8.150 nan 0.000 0.412 224 V N 1.558 121.452 119.914 -0.033 0.000 2.617 224 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 224 V C 1.736 177.791 176.094 -0.065 0.000 1.040 224 V CA 2.129 64.393 62.300 -0.059 0.000 1.149 224 V CB 0.502 32.314 31.823 -0.019 0.000 0.914 224 V HN 2.489 nan 8.190 nan 0.000 0.487 225 G N 3.986 112.730 108.800 -0.095 0.000 2.175 225 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.265 225 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.265 225 G C 1.047 175.895 174.900 -0.087 0.000 0.979 225 G CA 0.646 45.687 45.100 -0.098 0.000 0.663 225 G HN 1.428 nan 8.290 nan 0.000 0.533 226 A N -0.553 122.227 122.820 -0.067 0.000 1.978 226 A HA 0.239 4.559 4.320 -0.000 0.000 0.220 226 A C 1.748 179.282 177.584 -0.082 0.000 1.170 226 A CA 1.588 53.591 52.037 -0.057 0.000 0.636 226 A CB -0.128 18.847 19.000 -0.041 0.000 0.810 226 A HN 0.949 nan 8.150 nan 0.000 0.448 227 L N 1.229 122.391 121.223 -0.102 0.000 3.048 227 L HA 0.252 4.592 4.340 -0.000 0.000 0.234 227 L C 0.193 176.945 176.870 -0.196 0.000 1.318 227 L CA -0.111 54.628 54.840 -0.168 0.000 1.109 227 L CB -0.208 41.726 42.059 -0.208 0.000 1.480 227 L HN 0.462 nan 8.230 nan 0.000 0.495 228 T N -4.144 110.313 114.554 -0.162 0.000 2.812 228 T HA 0.802 5.152 4.350 -0.000 0.000 0.294 228 T C 0.529 175.210 174.700 -0.031 0.000 1.159 228 T CA 0.000 62.003 62.100 -0.162 0.000 1.008 228 T CB 2.398 71.079 68.868 -0.312 0.000 1.289 228 T HN 0.372 nan 8.240 nan 0.000 0.514 229 G N 1.252 110.087 108.800 0.058 0.000 2.574 229 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.286 229 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.286 229 G C 0.378 175.304 174.900 0.043 0.000 1.212 229 G CA 0.642 45.778 45.100 0.060 0.000 0.979 229 G HN 0.866 nan 8.290 nan 0.000 0.557 230 D N 1.035 121.456 120.400 0.034 0.000 2.378 230 D HA 0.009 4.649 4.640 -0.000 0.000 0.222 230 D C 1.948 178.270 176.300 0.037 0.000 0.980 230 D CA 1.143 55.166 54.000 0.037 0.000 0.907 230 D CB 0.024 40.845 40.800 0.036 0.000 0.899 230 D HN 0.539 nan 8.370 nan 0.000 0.527 231 K N 0.218 120.624 120.400 0.011 0.000 2.399 231 K HA 0.295 4.615 4.320 -0.000 0.000 0.204 231 K C 0.446 176.991 176.600 -0.091 0.000 1.023 231 K CA -0.297 55.985 56.287 -0.008 0.000 1.127 231 K CB 1.288 33.777 32.500 -0.018 0.000 0.856 231 K HN -0.066 nan 8.250 nan 0.000 0.514 232 A N 1.352 124.128 122.820 -0.074 0.000 2.445 232 A HA 0.213 4.533 4.320 -0.000 0.000 0.242 232 A C 0.303 177.726 177.584 -0.268 0.000 1.075 232 A CA -0.101 51.851 52.037 -0.141 0.000 0.777 232 A CB 0.118 19.120 19.000 0.002 0.000 1.013 232 A HN 0.202 nan 8.150 nan 0.000 0.493 233 M N 1.137 120.376 119.600 -0.601 0.000 2.226 233 M HA 0.348 4.828 4.480 -0.000 0.000 0.324 233 M C 0.679 176.753 176.300 -0.377 0.000 1.112 233 M CA 0.391 55.151 55.300 -0.901 0.000 1.176 233 M CB 0.897 32.262 32.600 -2.058 0.000 1.430 233 M HN 0.883 nan 8.290 nan 0.000 0.462 234 T N -0.861 113.694 114.554 0.003 0.000 2.906 234 T HA 0.935 5.285 4.350 -0.000 0.000 0.295 234 T C -0.916 173.908 174.700 0.206 0.000 1.061 234 T CA -0.861 61.324 62.100 0.141 0.000 1.000 234 T CB 2.080 71.026 68.868 0.129 0.000 1.103 234 T HN 0.892 nan 8.240 nan 0.000 0.486 235 A N 0.550 123.367 122.820 -0.005 0.000 2.536 235 A HA 1.013 5.333 4.320 -0.000 0.000 0.293 235 A C -1.272 176.207 177.584 -0.176 0.000 1.119 235 A CA -0.665 51.279 52.037 -0.155 0.000 0.654 235 A CB 0.836 19.485 19.000 -0.586 0.000 1.291 235 A HN 1.893 nan 8.150 nan 0.000 0.439 236 A N -0.648 122.090 122.820 -0.136 0.000 2.515 236 A HA 0.705 5.025 4.320 -0.000 0.000 0.296 236 A C -0.574 177.008 177.584 -0.004 0.000 1.094 236 A CA -0.479 51.529 52.037 -0.048 0.000 0.718 236 A CB 0.958 19.959 19.000 0.003 0.000 1.307 236 A HN 1.660 nan 8.150 nan 0.000 0.408 237 V N 1.366 121.307 119.914 0.045 0.000 2.617 237 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 237 V C 1.632 177.757 176.094 0.050 0.000 1.040 237 V CA 2.249 64.596 62.300 0.078 0.000 1.149 237 V CB 0.299 32.164 31.823 0.071 0.000 0.914 237 V HN 2.205 nan 8.190 nan 0.000 0.487 238 G N 3.607 112.433 108.800 0.043 0.000 2.217 238 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.246 238 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.246 238 G C 0.223 175.138 174.900 0.025 0.000 0.990 238 G CA 0.302 45.413 45.100 0.018 0.000 0.627 238 G HN 0.749 nan 8.290 nan 0.000 0.522 239 E N 1.083 121.315 120.200 0.052 0.000 2.338 239 E HA 0.495 4.845 4.350 -0.000 0.000 0.272 239 E C 0.122 176.752 176.600 0.051 0.000 1.029 239 E CA -0.367 56.066 56.400 0.054 0.000 0.872 239 E CB 0.323 30.055 29.700 0.053 0.000 1.015 239 E HN 0.307 nan 8.360 nan 0.000 0.417 240 K N 2.949 123.345 120.400 -0.008 0.000 2.253 240 K HA 0.340 4.660 4.320 -0.000 0.000 0.277 240 K C -1.218 175.257 176.600 -0.210 0.000 1.053 240 K CA -0.615 55.575 56.287 -0.163 0.000 0.892 240 K CB 1.630 34.073 32.500 -0.095 0.000 1.102 240 K HN 0.211 nan 8.250 nan 0.000 0.469 241 V N 4.286 124.037 119.914 -0.272 0.000 2.604 241 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 241 V C -0.856 175.078 176.094 -0.268 0.000 1.043 241 V CA -1.068 61.155 62.300 -0.128 0.000 0.888 241 V CB 1.734 33.673 31.823 0.193 0.000 0.995 241 V HN 0.556 nan 8.190 nan 0.000 0.429 242 L N 5.998 127.069 121.223 -0.253 0.000 2.282 242 L HA 0.639 4.979 4.340 -0.000 0.000 0.288 242 L C -0.593 176.256 176.870 -0.035 0.000 1.033 242 L CA 0.200 54.933 54.840 -0.178 0.000 0.807 242 L CB 1.076 42.865 42.059 -0.450 0.000 1.209 242 L HN 0.553 nan 8.230 nan 0.000 0.423 243 I N 6.080 126.711 120.570 0.102 0.000 2.354 243 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 243 I C -0.612 175.632 176.117 0.211 0.000 1.007 243 I CA -0.739 60.651 61.300 0.150 0.000 1.167 243 I CB 1.579 39.661 38.000 0.137 0.000 1.320 243 I HN 0.248 nan 8.210 nan 0.000 0.458 244 V N 5.909 125.934 119.914 0.184 0.000 2.509 244 V HA 0.267 4.387 4.120 -0.000 0.000 0.284 244 V C -0.441 175.859 176.094 0.344 0.000 1.047 244 V CA -0.372 62.069 62.300 0.234 0.000 0.952 244 V CB 1.280 33.178 31.823 0.125 0.000 0.988 244 V HN 0.640 nan 8.190 nan 0.000 0.469 245 H N 2.556 121.777 119.070 0.252 0.000 2.667 245 H HA 0.669 5.225 4.556 0.000 0.000 0.353 245 H C -0.354 175.088 175.328 0.189 0.000 1.072 245 H CA -0.206 55.971 56.048 0.215 0.000 1.214 245 H CB 1.645 31.556 29.762 0.247 0.000 1.600 245 H HN 0.794 nan 8.280 nan 0.000 0.527 246 S N 4.516 120.420 115.700 0.340 0.000 2.599 246 S HA 0.473 4.943 4.470 -0.000 0.000 0.287 246 S C -1.234 173.475 174.600 0.182 0.000 1.105 246 S CA -0.951 57.398 58.200 0.249 0.000 0.899 246 S CB 2.494 65.824 63.200 0.217 0.000 1.100 246 S HN 0.601 nan 8.310 nan 0.000 0.482 247 Q N 0.568 120.428 119.800 0.100 0.000 2.406 247 Q HA 0.491 4.831 4.340 -0.000 0.000 0.244 247 Q C -0.024 175.977 176.000 0.001 0.000 0.884 247 Q CA -0.295 55.532 55.803 0.040 0.000 0.813 247 Q CB 1.596 30.356 28.738 0.037 0.000 1.368 247 Q HN 0.986 nan 8.270 nan 0.000 0.439 248 A N 3.077 125.876 122.820 -0.034 0.000 2.169 248 A HA -0.011 4.309 4.320 -0.000 0.000 0.212 248 A C 1.156 178.693 177.584 -0.078 0.000 1.153 248 A CA 1.462 53.459 52.037 -0.065 0.000 0.756 248 A CB 0.136 19.069 19.000 -0.112 0.000 0.813 248 A HN 0.622 nan 8.150 nan 0.000 0.471 249 N N -1.764 116.909 118.700 -0.044 0.000 2.218 249 N HA 0.138 4.878 4.740 -0.000 0.000 0.224 249 N C 0.139 175.657 175.510 0.012 0.000 1.248 249 N CA -0.021 53.015 53.050 -0.023 0.000 0.875 249 N CB 0.539 39.023 38.487 -0.005 0.000 1.165 249 N HN 0.328 nan 8.380 nan 0.000 0.485 250 R N 0.204 120.709 120.500 0.007 0.000 2.668 250 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 250 R C -1.454 174.830 176.300 -0.028 0.000 1.019 250 R CA -0.633 55.477 56.100 0.017 0.000 0.894 250 R CB 0.950 31.278 30.300 0.047 0.000 1.228 250 R HN 0.019 nan 8.270 nan 0.000 0.460 251 D N 1.150 121.531 120.400 -0.032 0.000 2.419 251 D HA 0.104 4.744 4.640 -0.000 0.000 0.236 251 D C -0.142 176.057 176.300 -0.167 0.000 1.165 251 D CA 0.777 54.681 54.000 -0.159 0.000 0.882 251 D CB 1.405 42.201 40.800 -0.006 0.000 1.201 251 D HN 0.433 nan 8.370 nan 0.000 0.443 252 T N -0.530 113.818 114.554 -0.344 0.000 2.864 252 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 252 T C -1.479 173.038 174.700 -0.304 0.000 1.166 252 T CA -1.001 60.963 62.100 -0.227 0.000 1.007 252 T CB 1.057 69.834 68.868 -0.151 0.000 1.219 252 T HN 0.521 nan 8.240 nan 0.000 0.506 253 R N 1.937 122.319 120.500 -0.195 0.000 2.734 253 R HA 0.400 4.740 4.340 -0.000 0.000 0.268 253 R C -3.227 172.841 176.300 -0.385 0.000 1.785 253 R CA -1.793 54.212 56.100 -0.159 0.000 1.461 253 R CB 0.750 31.099 30.300 0.082 0.000 1.308 253 R HN 0.316 nan 8.270 nan 0.000 0.586 254 P HA 0.007 nan 4.420 nan 0.000 0.268 254 P C -1.078 175.428 177.300 -1.323 0.000 1.205 254 P CA 0.211 62.651 63.100 -1.100 0.000 0.771 254 P CB 0.416 31.391 31.700 -1.209 0.000 0.858 255 H N 1.780 120.237 119.070 -1.022 0.000 3.026 255 H HA 0.503 5.059 4.556 -0.000 0.000 0.352 255 H C -1.732 173.418 175.328 -0.297 0.000 1.090 255 H CA -0.889 54.783 56.048 -0.626 0.000 1.268 255 H CB 0.762 30.420 29.762 -0.173 0.000 1.816 255 H HN 0.173 nan 8.280 nan 0.000 0.518 256 L N 6.642 127.610 121.223 -0.425 0.000 2.259 256 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 256 L C -1.037 175.757 176.870 -0.126 0.000 1.051 256 L CA -0.489 54.344 54.840 -0.011 0.000 0.824 256 L CB 0.602 42.644 42.059 -0.029 0.000 1.206 256 L HN 0.538 nan 8.230 nan 0.000 0.429 257 V N 6.505 126.576 119.914 0.261 0.000 2.450 257 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 257 V C 1.379 177.588 176.094 0.192 0.000 1.019 257 V CA 0.833 63.326 62.300 0.322 0.000 1.062 257 V CB -0.074 31.953 31.823 0.340 0.000 0.979 257 V HN 1.079 nan 8.190 nan 0.000 0.477 258 G N 3.503 112.351 108.800 0.080 0.000 2.195 258 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.224 258 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.224 258 G C 0.402 175.347 174.900 0.075 0.000 0.990 258 G CA 0.053 45.142 45.100 -0.019 0.000 0.639 258 G HN 1.307 nan 8.290 nan 0.000 0.514 259 G N -1.368 107.394 108.800 -0.064 0.000 3.247 259 G HA2 0.778 4.738 3.960 -0.000 0.000 0.226 259 G HA3 0.778 4.738 3.960 -0.000 0.000 0.226 259 G C -0.794 173.527 174.900 -0.966 0.000 1.220 259 G CA -0.057 44.814 45.100 -0.382 0.000 0.875 259 G HN 0.627 nan 8.290 nan 0.000 0.606 260 H N -2.573 115.991 119.070 -0.843 0.000 2.928 260 H HA 0.567 5.123 4.556 -0.000 0.000 0.285 260 H C -0.186 174.842 175.328 -0.500 0.000 1.438 260 H CA -0.169 55.628 56.048 -0.419 0.000 1.176 260 H CB 1.633 31.293 29.762 -0.170 0.000 1.864 260 H HN 0.801 nan 8.280 nan 0.000 0.567 261 G N 0.149 108.880 108.800 -0.114 0.000 2.716 261 G HA2 0.175 4.135 3.960 -0.000 0.000 0.333 261 G HA3 0.175 4.135 3.960 -0.000 0.000 0.333 261 G C -0.305 174.455 174.900 -0.234 0.000 1.168 261 G CA -0.389 44.447 45.100 -0.441 0.000 1.064 261 G HN 0.550 nan 8.290 nan 0.000 0.479 262 D N 1.097 121.470 120.400 -0.046 0.000 2.117 262 D HA -0.060 4.580 4.640 -0.000 0.000 0.197 262 D C -0.140 175.760 176.300 -0.667 0.000 0.987 262 D CA 1.611 55.461 54.000 -0.251 0.000 0.829 262 D CB 0.113 40.853 40.800 -0.100 0.000 0.961 262 D HN 0.509 nan 8.370 nan 0.000 0.460 263 Y N -1.003 119.180 120.300 -0.196 0.000 2.386 263 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 263 Y C -0.552 175.012 175.900 -0.560 0.000 1.002 263 Y CA -0.920 56.908 58.100 -0.453 0.000 1.068 263 Y CB 2.317 40.404 38.460 -0.622 0.000 1.203 263 Y HN -0.423 nan 8.280 nan 0.000 0.443 264 V N 2.622 122.231 119.914 -0.508 0.000 2.525 264 V HA 0.238 4.358 4.120 -0.000 0.000 0.299 264 V C -1.056 174.833 176.094 -0.343 0.000 1.034 264 V CA -1.116 60.909 62.300 -0.458 0.000 0.863 264 V CB 1.718 33.162 31.823 -0.631 0.000 0.999 264 V HN 0.778 nan 8.190 nan 0.000 0.423 265 W N 3.973 125.276 121.300 0.006 0.000 2.085 265 W HA 0.360 5.020 4.660 0.000 0.000 0.392 265 W C 1.090 177.610 176.519 0.002 0.000 0.862 265 W CA -0.292 57.079 57.345 0.043 0.000 1.542 265 W CB 0.905 30.435 29.460 0.116 0.000 1.672 265 W HN 0.838 nan 8.180 nan 0.000 0.309 266 A N 1.756 124.659 122.820 0.138 0.000 1.972 266 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 266 A C 2.089 179.758 177.584 0.141 0.000 1.169 266 A CA 2.341 54.474 52.037 0.161 0.000 0.635 266 A CB -0.568 18.538 19.000 0.176 0.000 0.810 266 A HN 0.472 nan 8.150 nan 0.000 0.446 267 T N -4.599 110.022 114.554 0.111 0.000 3.113 267 T HA 0.368 4.718 4.350 -0.000 0.000 0.256 267 T C 1.487 176.158 174.700 -0.047 0.000 1.131 267 T CA 1.113 63.240 62.100 0.045 0.000 1.074 267 T CB -0.072 68.820 68.868 0.039 0.000 0.944 267 T HN 1.688 nan 8.240 nan 0.000 0.516 268 G N 1.485 110.271 108.800 -0.023 0.000 2.184 268 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 268 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 268 G C -0.045 174.528 174.900 -0.545 0.000 0.975 268 G CA 0.127 45.092 45.100 -0.225 0.000 0.642 268 G HN 0.604 nan 8.290 nan 0.000 0.536 269 K N 0.257 120.458 120.400 -0.333 0.000 2.263 269 K HA 0.538 4.858 4.320 -0.000 0.000 0.272 269 K C 0.809 177.317 176.600 -0.152 0.000 1.033 269 K CA -1.111 54.949 56.287 -0.378 0.000 0.884 269 K CB 0.594 32.984 32.500 -0.183 0.000 1.107 269 K HN 0.178 nan 8.250 nan 0.000 0.460 270 F N 0.685 120.557 119.950 -0.129 0.000 2.408 270 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 270 F C 1.423 177.271 175.800 0.080 0.000 1.090 270 F CA 0.379 58.286 58.000 -0.154 0.000 1.427 270 F CB 0.103 38.940 39.000 -0.273 0.000 1.070 270 F HN 0.432 nan 8.300 nan 0.000 0.549 271 N N -0.457 118.376 118.700 0.223 0.000 2.398 271 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 271 N C 0.012 175.626 175.510 0.173 0.000 1.122 271 N CA 0.518 53.675 53.050 0.178 0.000 0.866 271 N CB -0.018 38.542 38.487 0.122 0.000 0.970 271 N HN -0.016 nan 8.380 nan 0.000 0.462 272 T N 3.011 117.690 114.554 0.209 0.000 2.743 272 T HA 0.308 4.657 4.350 -0.000 0.000 0.292 272 T C -2.506 172.342 174.700 0.246 0.000 0.972 272 T CA -1.350 60.857 62.100 0.179 0.000 0.967 272 T CB 1.796 70.750 68.868 0.142 0.000 0.926 272 T HN -0.053 nan 8.240 nan 0.000 0.459 273 P HA 0.062 nan 4.420 nan 0.000 0.263 273 P C -2.299 175.002 177.300 0.001 0.000 1.175 273 P CA -0.855 62.310 63.100 0.108 0.000 0.761 273 P CB -0.212 31.521 31.700 0.055 0.000 0.794 274 P HA 0.140 nan 4.420 nan 0.000 0.278 274 P C -0.573 176.572 177.300 -0.259 0.000 1.238 274 P CA -0.080 62.725 63.100 -0.492 0.000 0.794 274 P CB 0.831 31.804 31.700 -1.211 0.000 0.955 275 D N 0.180 120.446 120.400 -0.224 0.000 2.358 275 D HA 0.279 4.919 4.640 -0.000 0.000 0.244 275 D C 0.197 176.366 176.300 -0.217 0.000 1.163 275 D CA 0.079 53.988 54.000 -0.152 0.000 0.945 275 D CB 0.964 41.709 40.800 -0.092 0.000 1.152 275 D HN 0.202 nan 8.370 nan 0.000 0.451 276 V N -2.666 117.134 119.914 -0.191 0.000 3.040 276 V HA 0.435 4.555 4.120 -0.000 0.000 0.312 276 V C -0.439 175.522 176.094 -0.223 0.000 1.115 276 V CA -0.985 61.147 62.300 -0.281 0.000 0.998 276 V CB 2.053 33.696 31.823 -0.301 0.000 1.042 276 V HN 0.501 nan 8.190 nan 0.000 0.433 277 D N 0.210 120.449 120.400 -0.269 0.000 2.772 277 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 277 D C 0.259 176.512 176.300 -0.079 0.000 1.143 277 D CA 1.055 54.934 54.000 -0.201 0.000 0.700 277 D CB -0.624 40.057 40.800 -0.198 0.000 1.076 277 D HN 0.801 nan 8.370 nan 0.000 0.430 278 Q N 0.092 119.867 119.800 -0.042 0.000 2.352 278 Q HA 0.107 4.447 4.340 -0.000 0.000 0.260 278 Q C 1.784 177.954 176.000 0.284 0.000 0.976 278 Q CA 0.314 56.184 55.803 0.112 0.000 0.881 278 Q CB 0.890 29.693 28.738 0.108 0.000 1.235 278 Q HN 0.599 nan 8.270 nan 0.000 0.419 279 E N 0.631 121.007 120.200 0.292 0.000 2.132 279 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 279 E C -0.306 176.482 176.600 0.313 0.000 0.951 279 E CA 0.481 57.051 56.400 0.283 0.000 0.843 279 E CB 0.402 30.244 29.700 0.237 0.000 0.807 279 E HN 0.367 nan 8.360 nan 0.000 0.467 280 T N 1.345 116.074 114.554 0.292 0.000 2.937 280 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 280 T C -1.405 173.445 174.700 0.250 0.000 0.991 280 T CA -0.871 61.300 62.100 0.119 0.000 0.990 280 T CB 0.761 69.622 68.868 -0.012 0.000 0.991 280 T HN 0.346 nan 8.240 nan 0.000 0.440 281 W N 2.332 123.671 121.300 0.065 0.000 2.594 281 W HA 0.871 5.531 4.660 -0.000 0.000 0.365 281 W C -1.165 175.439 176.519 0.143 0.000 1.196 281 W CA -1.456 55.941 57.345 0.086 0.000 1.258 281 W CB 0.620 30.115 29.460 0.059 0.000 1.405 281 W HN 0.501 nan 8.180 nan 0.000 0.640 282 F N 1.973 122.044 119.950 0.202 0.000 2.518 282 F HA 0.628 5.155 4.527 0.000 0.000 0.323 282 F C -1.161 174.697 175.800 0.097 0.000 1.129 282 F CA -1.730 56.311 58.000 0.069 0.000 0.920 282 F CB 1.024 40.054 39.000 0.050 0.000 1.160 282 F HN 0.256 nan 8.300 nan 0.000 0.440 283 I N 8.378 128.590 120.570 -0.596 0.000 2.410 283 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 283 I C -2.342 173.361 176.117 -0.689 0.000 1.009 283 I CA -2.093 58.965 61.300 -0.403 0.000 1.111 283 I CB 2.026 39.914 38.000 -0.187 0.000 1.262 283 I HN 0.373 nan 8.210 nan 0.000 0.443 284 P HA 0.110 nan 4.420 nan 0.000 0.274 284 P C 0.161 177.386 177.300 -0.126 0.000 1.231 284 P CA -0.114 62.820 63.100 -0.276 0.000 0.790 284 P CB 0.836 32.547 31.700 0.018 0.000 0.951 285 G N 0.435 109.194 108.800 -0.068 0.000 2.265 285 G HA2 0.289 4.249 3.960 -0.000 0.000 0.240 285 G HA3 0.289 4.249 3.960 -0.000 0.000 0.240 285 G C 1.007 175.926 174.900 0.031 0.000 1.270 285 G CA 0.368 45.459 45.100 -0.016 0.000 0.901 285 G HN 0.900 nan 8.290 nan 0.000 0.507 286 G N -0.234 108.599 108.800 0.055 0.000 2.134 286 G HA2 0.296 4.256 3.960 -0.000 0.000 0.209 286 G HA3 0.296 4.256 3.960 -0.000 0.000 0.209 286 G C 0.291 175.327 174.900 0.226 0.000 0.993 286 G CA 0.652 45.854 45.100 0.171 0.000 0.669 286 G HN 2.117 nan 8.290 nan 0.000 0.519 287 A N -1.255 121.631 122.820 0.109 0.000 2.593 287 A HA 1.112 5.432 4.320 -0.000 0.000 0.290 287 A C -0.157 177.455 177.584 0.047 0.000 1.126 287 A CA 0.210 52.302 52.037 0.092 0.000 0.695 287 A CB 1.183 20.208 19.000 0.041 0.000 1.290 287 A HN 2.089 nan 8.150 nan 0.000 0.414 288 A N -0.566 122.261 122.820 0.011 0.000 2.380 288 A HA 0.937 5.257 4.320 -0.000 0.000 0.315 288 A C 0.117 177.705 177.584 0.006 0.000 1.101 288 A CA -0.075 51.978 52.037 0.028 0.000 0.771 288 A CB 1.541 20.531 19.000 -0.017 0.000 1.287 288 A HN 2.224 nan 8.150 nan 0.000 0.436 289 G N -1.086 107.778 108.800 0.105 0.000 2.733 289 G HA2 0.839 4.799 3.960 -0.000 0.000 0.288 289 G HA3 0.839 4.799 3.960 -0.000 0.000 0.288 289 G C -0.924 174.113 174.900 0.227 0.000 1.373 289 G CA -0.080 45.109 45.100 0.148 0.000 0.895 289 G HN 1.839 nan 8.290 nan 0.000 0.479 290 A N -1.075 121.920 122.820 0.291 0.000 2.488 290 A HA 0.927 5.247 4.320 -0.000 0.000 0.298 290 A C -0.498 177.311 177.584 0.375 0.000 1.044 290 A CA 0.030 52.282 52.037 0.358 0.000 0.693 290 A CB 1.575 20.793 19.000 0.362 0.000 1.272 290 A HN 2.181 nan 8.150 nan 0.000 0.402 291 A N 1.073 124.050 122.820 0.261 0.000 2.355 291 A HA 0.807 5.127 4.320 -0.000 0.000 0.317 291 A C -1.372 176.360 177.584 0.248 0.000 1.094 291 A CA -0.405 51.650 52.037 0.029 0.000 0.764 291 A CB 0.878 19.663 19.000 -0.360 0.000 1.230 291 A HN 1.503 nan 8.150 nan 0.000 0.448 292 F N 2.333 122.351 119.950 0.114 0.000 2.467 292 F HA 0.693 5.220 4.527 0.000 0.000 0.336 292 F C -1.266 174.641 175.800 0.180 0.000 1.123 292 F CA -0.707 57.424 58.000 0.218 0.000 0.964 292 F CB 1.402 40.613 39.000 0.352 0.000 1.136 292 F HN 0.596 nan 8.300 nan 0.000 0.447 293 Y N 3.361 123.612 120.300 -0.082 0.000 2.504 293 Y HA 0.487 5.037 4.550 -0.000 0.000 0.344 293 Y C -1.127 174.631 175.900 -0.236 0.000 1.023 293 Y CA -1.043 56.968 58.100 -0.148 0.000 1.020 293 Y CB 2.075 40.301 38.460 -0.390 0.000 1.282 293 Y HN 0.517 nan 8.280 nan 0.000 0.454 294 T N 6.993 121.103 114.554 -0.740 0.000 2.770 294 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 294 T C -0.657 173.428 174.700 -1.025 0.000 0.997 294 T CA -0.259 61.501 62.100 -0.566 0.000 0.949 294 T CB -0.362 68.375 68.868 -0.218 0.000 0.941 294 T HN 0.358 nan 8.240 nan 0.000 0.457 295 F N 2.315 121.894 119.950 -0.619 0.000 2.563 295 F HA 0.125 4.652 4.527 0.000 0.000 0.363 295 F C 1.838 177.494 175.800 -0.241 0.000 1.123 295 F CA 0.319 58.062 58.000 -0.427 0.000 1.307 295 F CB 0.741 39.612 39.000 -0.214 0.000 1.115 295 F HN 0.582 nan 8.300 nan 0.000 0.592 296 Q N 0.665 120.497 119.800 0.053 0.000 2.211 296 Q HA 0.162 4.502 4.340 -0.000 0.000 0.242 296 Q C -0.372 175.655 176.000 0.046 0.000 0.825 296 Q CA 0.072 55.889 55.803 0.024 0.000 0.951 296 Q CB 1.215 29.939 28.738 -0.024 0.000 1.130 296 Q HN 0.569 nan 8.270 nan 0.000 0.496 297 Q N 1.137 121.053 119.800 0.193 0.000 2.372 297 Q HA 0.443 4.783 4.340 -0.000 0.000 0.273 297 Q C -2.573 173.655 176.000 0.380 0.000 1.078 297 Q CA -1.812 54.065 55.803 0.125 0.000 0.806 297 Q CB 2.794 31.519 28.738 -0.021 0.000 1.332 297 Q HN -0.003 nan 8.270 nan 0.000 0.435 298 P HA 0.559 nan 4.420 nan 0.000 0.279 298 P C -0.013 177.539 177.300 0.419 0.000 1.276 298 P CA 0.200 63.514 63.100 0.357 0.000 0.801 298 P CB 1.261 33.130 31.700 0.282 0.000 1.127 299 G N -0.547 108.450 108.800 0.327 0.000 2.422 299 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.607 299 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.607 299 G C -1.354 173.721 174.900 0.291 0.000 1.270 299 G CA -0.411 44.837 45.100 0.247 0.000 0.992 299 G HN 0.716 nan 8.290 nan 0.000 0.499 300 I N -0.101 120.573 120.570 0.174 0.000 2.440 300 I HA 0.750 4.920 4.170 -0.000 0.000 0.294 300 I C -0.687 175.558 176.117 0.215 0.000 0.995 300 I CA -1.065 60.362 61.300 0.212 0.000 1.306 300 I CB 0.732 38.763 38.000 0.052 0.000 1.407 300 I HN 0.524 nan 8.210 nan 0.000 0.501 301 Y N 5.271 125.702 120.300 0.219 0.000 2.536 301 Y HA 0.710 5.260 4.550 -0.000 0.000 0.347 301 Y C 0.209 176.303 175.900 0.322 0.000 1.000 301 Y CA -0.813 57.454 58.100 0.278 0.000 1.051 301 Y CB 1.960 40.644 38.460 0.375 0.000 1.259 301 Y HN 0.610 nan 8.280 nan 0.000 0.468 302 A N 1.781 124.885 122.820 0.474 0.000 2.320 302 A HA 0.675 4.995 4.320 -0.000 0.000 0.334 302 A C -2.155 175.761 177.584 0.553 0.000 1.147 302 A CA -0.592 51.756 52.037 0.520 0.000 0.820 302 A CB 0.674 19.941 19.000 0.444 0.000 1.218 302 A HN 0.687 nan 8.150 nan 0.000 0.482 303 Y N 1.888 122.420 120.300 0.387 0.000 2.326 303 Y HA 0.529 5.079 4.550 -0.000 0.000 0.329 303 Y C -0.532 175.534 175.900 0.276 0.000 0.973 303 Y CA -0.722 57.559 58.100 0.301 0.000 1.162 303 Y CB 1.685 40.339 38.460 0.324 0.000 1.147 303 Y HN 0.928 nan 8.280 nan 0.000 0.456 304 V N 2.859 122.651 119.914 -0.203 0.000 3.160 304 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 304 V C -1.163 174.808 176.094 -0.205 0.000 1.181 304 V CA -1.156 61.069 62.300 -0.125 0.000 1.047 304 V CB 2.006 33.678 31.823 -0.253 0.000 1.068 304 V HN 0.822 nan 8.190 nan 0.000 0.441 305 N N 1.076 119.714 118.700 -0.103 0.000 2.422 305 N HA 0.175 4.915 4.740 -0.000 0.000 0.264 305 N C 0.315 175.732 175.510 -0.155 0.000 1.063 305 N CA -0.005 52.974 53.050 -0.118 0.000 0.959 305 N CB 0.505 38.941 38.487 -0.085 0.000 1.087 305 N HN 0.956 nan 8.380 nan 0.000 0.483 306 H N 3.052 122.011 119.070 -0.185 0.000 2.612 306 H HA 0.024 4.580 4.556 0.000 0.000 0.285 306 H C -0.356 174.910 175.328 -0.103 0.000 1.066 306 H CA 0.143 56.096 56.048 -0.158 0.000 1.180 306 H CB -0.099 29.547 29.762 -0.193 0.000 1.312 306 H HN 0.529 nan 8.280 nan 0.000 0.606 307 N N 1.359 120.048 118.700 -0.018 0.000 2.437 307 N HA -0.001 4.739 4.740 -0.000 0.000 0.243 307 N C 1.051 176.506 175.510 -0.093 0.000 1.041 307 N CA -0.239 52.805 53.050 -0.010 0.000 0.940 307 N CB 0.519 38.998 38.487 -0.012 0.000 1.133 307 N HN 0.299 nan 8.380 nan 0.000 0.506 308 L N 3.650 124.818 121.223 -0.091 0.000 2.265 308 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 308 L C 1.941 178.817 176.870 0.009 0.000 1.117 308 L CA 0.846 55.646 54.840 -0.068 0.000 0.782 308 L CB -0.131 41.928 42.059 0.000 0.000 0.914 308 L HN 0.584 nan 8.230 nan 0.000 0.441 309 I N -0.358 120.204 120.570 -0.013 0.000 2.286 309 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 309 I C 2.389 178.467 176.117 -0.064 0.000 1.104 309 I CA 1.226 62.520 61.300 -0.011 0.000 1.397 309 I CB -0.250 37.742 38.000 -0.014 0.000 1.072 309 I HN 0.257 nan 8.210 nan 0.000 0.417 310 E N 1.116 121.255 120.200 -0.102 0.000 2.077 310 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 310 E C 2.355 178.804 176.600 -0.252 0.000 0.989 310 E CA 1.265 57.573 56.400 -0.154 0.000 0.800 310 E CB -0.166 29.452 29.700 -0.137 0.000 0.746 310 E HN 0.509 nan 8.360 nan 0.000 0.452 311 A N 0.636 123.256 122.820 -0.334 0.000 1.855 311 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 311 A C 1.789 178.983 177.584 -0.650 0.000 1.191 311 A CA 1.236 52.910 52.037 -0.607 0.000 0.613 311 A CB -0.572 17.896 19.000 -0.886 0.000 0.829 311 A HN 0.210 nan 8.150 nan 0.000 0.442 312 F N -1.238 118.642 119.950 -0.117 0.000 2.714 312 F HA 0.151 4.678 4.527 -0.000 0.000 0.294 312 F C 2.368 178.119 175.800 -0.082 0.000 1.120 312 F CA 0.400 58.347 58.000 -0.088 0.000 1.398 312 F CB 0.402 39.359 39.000 -0.071 0.000 1.120 312 F HN 0.112 nan 8.300 nan 0.000 0.589 313 E N -0.196 120.029 120.200 0.043 0.000 2.201 313 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 313 E C 1.871 178.426 176.600 -0.075 0.000 0.957 313 E CA 0.611 57.008 56.400 -0.005 0.000 0.858 313 E CB 0.039 29.732 29.700 -0.012 0.000 0.816 313 E HN 0.246 nan 8.360 nan 0.000 0.475 314 L N -0.740 120.411 121.223 -0.120 0.000 2.477 314 L HA 0.249 4.589 4.340 -0.000 0.000 0.220 314 L C 1.505 178.265 176.870 -0.182 0.000 1.106 314 L CA 1.185 55.924 54.840 -0.169 0.000 0.851 314 L CB 0.144 42.105 42.059 -0.163 0.000 0.994 314 L HN 0.301 nan 8.230 nan 0.000 0.462 315 G N -1.433 107.239 108.800 -0.213 0.000 2.205 315 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.180 315 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.180 315 G C 0.639 175.260 174.900 -0.466 0.000 1.004 315 G CA -0.100 44.849 45.100 -0.252 0.000 0.670 315 G HN 0.455 nan 8.290 nan 0.000 0.496 316 A N 0.314 122.776 122.820 -0.597 0.000 3.063 316 A HA 0.839 5.159 4.320 -0.000 0.000 0.263 316 A C 0.689 177.734 177.584 -0.899 0.000 1.736 316 A CA 1.217 52.617 52.037 -1.062 0.000 1.408 316 A CB -0.733 17.823 19.000 -0.740 0.000 1.108 316 A HN 2.045 nan 8.150 nan 0.000 0.621 317 A N 0.426 122.862 122.820 -0.639 0.000 2.459 317 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 317 A C -0.239 177.412 177.584 0.113 0.000 1.039 317 A CA 0.191 52.142 52.037 -0.142 0.000 0.698 317 A CB 1.043 19.851 19.000 -0.321 0.000 1.261 317 A HN 1.722 nan 8.150 nan 0.000 0.405 318 A N 1.626 124.666 122.820 0.366 0.000 2.435 318 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 318 A C -0.650 177.085 177.584 0.251 0.000 1.147 318 A CA -0.550 51.598 52.037 0.186 0.000 0.775 318 A CB 0.991 20.105 19.000 0.189 0.000 1.340 318 A HN 0.977 nan 8.150 nan 0.000 0.427 319 H N -1.471 117.647 119.070 0.079 0.000 2.797 319 H HA 0.623 5.179 4.556 -0.000 0.000 0.372 319 H C -1.820 173.496 175.328 -0.020 0.000 1.168 319 H CA -0.452 55.680 56.048 0.140 0.000 1.163 319 H CB 2.078 31.911 29.762 0.117 0.000 1.778 319 H HN 0.504 nan 8.280 nan 0.000 0.551 320 F N 1.095 121.195 119.950 0.250 0.000 2.520 320 F HA 0.363 4.890 4.527 0.000 0.000 0.322 320 F C -0.369 175.505 175.800 0.124 0.000 1.103 320 F CA -0.779 57.272 58.000 0.086 0.000 0.926 320 F CB 1.812 40.828 39.000 0.026 0.000 1.154 320 F HN 0.212 nan 8.300 nan 0.000 0.453 321 K N 3.099 123.627 120.400 0.213 0.000 2.235 321 K HA 0.687 5.006 4.320 -0.000 0.000 0.266 321 K C -1.415 175.251 176.600 0.109 0.000 0.980 321 K CA -0.701 55.688 56.287 0.170 0.000 0.849 321 K CB 2.125 34.691 32.500 0.110 0.000 1.098 321 K HN 0.294 nan 8.250 nan 0.000 0.445 322 V N 2.688 122.676 119.914 0.124 0.000 2.444 322 V HA 0.269 4.389 4.120 -0.000 0.000 0.294 322 V C 0.178 176.326 176.094 0.089 0.000 1.022 322 V CA -0.921 61.388 62.300 0.015 0.000 0.850 322 V CB 1.575 33.372 31.823 -0.043 0.000 0.992 322 V HN 0.931 nan 8.190 nan 0.000 0.426 323 T N 1.305 115.889 114.554 0.051 0.000 2.902 323 T HA 0.892 5.242 4.350 -0.000 0.000 0.280 323 T C 0.327 175.077 174.700 0.083 0.000 0.992 323 T CA 0.176 62.320 62.100 0.073 0.000 1.015 323 T CB 1.729 70.629 68.868 0.053 0.000 1.044 323 T HN 1.825 nan 8.240 nan 0.000 0.520 324 G N 0.494 109.351 108.800 0.095 0.000 2.343 324 G HA2 0.218 4.178 3.960 -0.000 0.000 0.465 324 G HA3 0.218 4.178 3.960 -0.000 0.000 0.465 324 G C -1.572 173.404 174.900 0.128 0.000 1.282 324 G CA -1.017 44.140 45.100 0.097 0.000 0.996 324 G HN 0.787 nan 8.290 nan 0.000 0.521 325 E N 0.050 120.318 120.200 0.113 0.000 2.259 325 E HA 0.219 4.569 4.350 -0.000 0.000 0.281 325 E C -0.002 176.700 176.600 0.169 0.000 1.027 325 E CA -0.586 55.896 56.400 0.137 0.000 0.838 325 E CB 1.370 31.125 29.700 0.092 0.000 1.066 325 E HN 0.540 nan 8.360 nan 0.000 0.401 326 W N 4.046 125.380 121.300 0.057 0.000 2.190 326 W HA 0.061 4.721 4.660 -0.000 0.000 0.330 326 W C -0.269 176.283 176.519 0.056 0.000 1.299 326 W CA -0.124 57.257 57.345 0.061 0.000 1.215 326 W CB 0.754 30.243 29.460 0.048 0.000 1.147 326 W HN 0.314 nan 8.180 nan 0.000 0.563 327 N N 4.460 122.677 118.700 -0.804 0.000 2.546 327 N HA 0.026 4.766 4.740 -0.000 0.000 0.238 327 N C 0.265 175.471 175.510 -0.507 0.000 0.984 327 N CA -0.029 52.732 53.050 -0.482 0.000 0.935 327 N CB 0.588 38.849 38.487 -0.376 0.000 1.122 327 N HN 0.389 nan 8.380 nan 0.000 0.510 328 D N 1.451 121.811 120.400 -0.067 0.000 2.317 328 D HA -0.125 4.515 4.640 -0.000 0.000 0.211 328 D C 0.762 177.098 176.300 0.060 0.000 0.966 328 D CA 0.546 54.633 54.000 0.146 0.000 0.876 328 D CB 0.505 41.442 40.800 0.229 0.000 0.927 328 D HN 0.608 nan 8.370 nan 0.000 0.519 329 D N 0.832 121.227 120.400 -0.009 0.000 2.097 329 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 329 D C 2.310 178.599 176.300 -0.018 0.000 0.984 329 D CA 0.560 54.557 54.000 -0.005 0.000 0.826 329 D CB -0.075 40.714 40.800 -0.019 0.000 0.973 329 D HN 0.151 nan 8.370 nan 0.000 0.460 330 L N -0.998 120.179 121.223 -0.077 0.000 2.056 330 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 330 L C 1.323 178.180 176.870 -0.022 0.000 1.078 330 L CA 0.578 55.375 54.840 -0.073 0.000 0.749 330 L CB -0.069 41.902 42.059 -0.147 0.000 0.901 330 L HN 0.170 nan 8.230 nan 0.000 0.433 331 M N -1.442 118.154 119.600 -0.006 0.000 2.365 331 M HA 0.311 4.790 4.480 -0.000 0.000 0.288 331 M C -1.486 175.046 176.300 0.387 0.000 1.152 331 M CA -0.156 55.250 55.300 0.177 0.000 0.948 331 M CB 2.428 35.175 32.600 0.245 0.000 1.729 331 M HN -0.239 nan 8.290 nan 0.000 0.487 332 T N 1.375 116.107 114.554 0.297 0.000 2.982 332 T HA 0.376 4.726 4.350 -0.000 0.000 0.321 332 T C -1.552 173.234 174.700 0.145 0.000 1.229 332 T CA -0.377 61.890 62.100 0.278 0.000 1.044 332 T CB 1.834 70.833 68.868 0.217 0.000 1.184 332 T HN 0.673 nan 8.240 nan 0.000 0.477 333 S N 3.387 119.133 115.700 0.076 0.000 2.485 333 S HA 0.286 4.756 4.470 -0.000 0.000 0.312 333 S C 1.480 176.095 174.600 0.025 0.000 1.102 333 S CA -0.638 57.578 58.200 0.025 0.000 1.066 333 S CB -0.223 62.958 63.200 -0.032 0.000 1.102 333 S HN 0.549 nan 8.310 nan 0.000 0.519 334 V N 4.998 124.933 119.914 0.034 0.000 2.343 334 V HA 0.035 4.155 4.120 -0.000 0.000 0.247 334 V C 0.711 176.813 176.094 0.015 0.000 1.051 334 V CA 1.200 63.517 62.300 0.029 0.000 1.036 334 V CB -0.466 31.375 31.823 0.031 0.000 0.654 334 V HN 0.739 nan 8.190 nan 0.000 0.451 335 L N -0.001 121.227 121.223 0.009 0.000 2.491 335 L HA 0.763 5.103 4.340 -0.000 0.000 0.267 335 L C -0.106 176.760 176.870 -0.007 0.000 0.971 335 L CA -0.485 54.355 54.840 0.001 0.000 0.857 335 L CB 1.052 43.113 42.059 0.003 0.000 1.226 335 L HN 0.030 nan 8.230 nan 0.000 0.408 336 A N 5.619 128.430 122.820 -0.015 0.000 2.425 336 A HA 0.617 4.937 4.320 -0.000 0.000 0.242 336 A C -2.231 175.341 177.584 -0.020 0.000 1.077 336 A CA -0.965 51.057 52.037 -0.024 0.000 0.781 336 A CB -0.712 18.268 19.000 -0.033 0.000 1.020 336 A HN 0.673 nan 8.150 nan 0.000 0.494 337 P HA 0.065 nan 4.420 nan 0.000 0.257 337 P C -0.355 176.934 177.300 -0.017 0.000 1.162 337 P CA 1.065 64.153 63.100 -0.020 0.000 0.762 337 P CB 0.251 31.937 31.700 -0.024 0.000 0.753 338 S N 1.401 117.093 115.700 -0.013 0.000 2.565 338 S HA 0.707 5.177 4.470 -0.000 0.000 0.269 338 S C 0.110 174.704 174.600 -0.010 0.000 1.153 338 S CA -0.726 57.468 58.200 -0.012 0.000 0.835 338 S CB 1.139 64.333 63.200 -0.010 0.000 1.122 338 S HN 0.472 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925