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 3h12_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLKITEVKAH ALSTPIPERM RVESGAGLKL NRQMILVEVR TDEGVTGVGS DATA SEQUENCE PSGPYDLAVL KRAIEDVIGP QLIGEDPANI NYLWHKVFHG EVSRNLGHRS DATA SEQUENCE VGIAAMSGVD IALWDLKGRA MNQPIYQLLG GKFHTRGVRA YASSIYWDLT DATA SEQUENCE PDQAADELAG WVEQGFTAAK LKVGRAPRKD AANLRAMRQR VGADVEILVD DATA SEQUENCE ANQSLGRHDA LAMLRILDEA GCYWFEEPLS IDDIEGHRIL RAQGTPVRIA DATA SEQUENCE TGENLYTRNA FNDYIRNDAI DVLQADASRA GGITEALAIS ASAASAHLAW DATA SEQUENCE NPHTFNDIIT VAANLHLVAA SPHPAMFEWD ITHNDLMTRL ASYDLKLENG DATA SEQUENCE LVQPPQGPGL GFEIDWDFVA AHAWKGEPAI GAGHGMKKEG HH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.591 174.600 -0.015 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 L N 1.457 122.670 121.223 -0.016 0.000 2.439 3 L HA 0.570 4.909 4.340 -0.002 0.000 0.259 3 L C 0.034 176.900 176.870 -0.008 0.000 1.129 3 L CA -0.459 54.374 54.840 -0.011 0.000 0.803 3 L CB 0.560 42.611 42.059 -0.013 0.000 1.161 3 L HN 0.455 nan 8.230 nan 0.000 0.462 4 K N 1.538 121.936 120.400 -0.004 0.000 2.443 4 K HA 0.499 4.818 4.320 -0.002 0.000 0.252 4 K C -1.010 175.592 176.600 0.003 0.000 0.933 4 K CA -0.640 55.648 56.287 0.001 0.000 0.792 4 K CB 2.263 34.764 32.500 0.001 0.000 1.185 4 K HN 0.395 nan 8.250 nan 0.000 0.425 5 I N 2.680 123.255 120.570 0.008 0.000 2.683 5 I HA -0.099 4.070 4.170 -0.002 0.000 0.286 5 I C 1.484 177.605 176.117 0.007 0.000 1.175 5 I CA 0.628 61.934 61.300 0.009 0.000 1.429 5 I CB 0.785 38.793 38.000 0.013 0.000 1.371 5 I HN 0.824 nan 8.210 nan 0.000 0.569 6 T N 1.254 115.811 114.554 0.006 0.000 2.978 6 T HA 0.304 4.653 4.350 -0.002 0.000 0.248 6 T C 0.393 175.094 174.700 0.002 0.000 1.018 6 T CA -0.132 61.969 62.100 0.003 0.000 1.026 6 T CB 0.322 69.189 68.868 -0.000 0.000 1.032 6 T HN 0.615 nan 8.240 nan 0.000 0.485 7 E N 0.123 120.326 120.200 0.005 0.000 2.390 7 E HA 0.585 4.934 4.350 -0.002 0.000 0.280 7 E C -2.027 174.578 176.600 0.010 0.000 0.992 7 E CA -0.945 55.457 56.400 0.004 0.000 0.790 7 E CB 3.008 32.709 29.700 0.002 0.000 1.248 7 E HN -0.047 nan 8.360 nan 0.000 0.447 8 V N 2.384 122.300 119.914 0.003 0.000 2.376 8 V HA 0.347 4.466 4.120 -0.002 0.000 0.287 8 V C -0.535 175.553 176.094 -0.009 0.000 1.015 8 V CA -0.680 61.625 62.300 0.007 0.000 0.834 8 V CB 1.203 33.028 31.823 0.002 0.000 1.001 8 V HN 0.502 nan 8.190 nan 0.000 0.428 9 K N 2.955 123.350 120.400 -0.009 0.000 2.203 9 K HA 0.893 5.212 4.320 -0.002 0.000 0.251 9 K C -0.486 176.054 176.600 -0.100 0.000 0.944 9 K CA -0.636 55.599 56.287 -0.088 0.000 0.829 9 K CB 2.559 34.979 32.500 -0.134 0.000 1.125 9 K HN 0.713 nan 8.250 nan 0.000 0.430 10 A N 2.591 125.313 122.820 -0.163 0.000 2.375 10 A HA 0.371 4.690 4.320 -0.002 0.000 0.291 10 A C -1.513 176.000 177.584 -0.117 0.000 1.160 10 A CA -0.739 51.253 52.037 -0.075 0.000 0.747 10 A CB 0.085 19.070 19.000 -0.025 0.000 1.170 10 A HN 0.785 nan 8.150 nan 0.000 0.458 11 H N 1.642 120.781 119.070 0.116 0.000 2.652 11 H HA 0.521 5.075 4.556 -0.003 0.000 0.298 11 H C 0.612 176.002 175.328 0.104 0.000 1.076 11 H CA 0.554 56.682 56.048 0.134 0.000 1.360 11 H CB 1.479 31.349 29.762 0.180 0.000 1.421 11 H HN 0.796 nan 8.280 nan 0.000 0.464 12 A N 5.136 128.076 122.820 0.201 0.000 2.362 12 A HA 0.464 4.782 4.320 -0.002 0.000 0.276 12 A C -0.438 177.266 177.584 0.201 0.000 1.153 12 A CA -0.417 51.702 52.037 0.136 0.000 0.813 12 A CB 0.011 19.110 19.000 0.166 0.000 1.081 12 A HN 0.679 nan 8.150 nan 0.000 0.507 13 L N 1.739 123.035 121.223 0.121 0.000 2.370 13 L HA 0.749 5.088 4.340 -0.002 0.000 0.266 13 L C 0.133 177.081 176.870 0.130 0.000 1.002 13 L CA -0.554 54.373 54.840 0.145 0.000 0.818 13 L CB 2.307 44.430 42.059 0.106 0.000 1.325 13 L HN 0.662 nan 8.230 nan 0.000 0.418 14 S N 0.418 116.231 115.700 0.188 0.000 2.546 14 S HA 0.819 5.288 4.470 -0.002 0.000 0.274 14 S C -0.899 173.809 174.600 0.180 0.000 1.121 14 S CA -0.367 57.946 58.200 0.188 0.000 0.887 14 S CB 1.947 65.339 63.200 0.321 0.000 1.094 14 S HN 0.745 nan 8.310 nan 0.000 0.474 15 T N 1.971 116.615 114.554 0.150 0.000 2.909 15 T HA 0.777 5.126 4.350 -0.002 0.000 0.299 15 T C -3.261 171.531 174.700 0.153 0.000 1.073 15 T CA -1.786 60.417 62.100 0.171 0.000 0.999 15 T CB 1.842 70.786 68.868 0.126 0.000 1.098 15 T HN 0.414 nan 8.240 nan 0.000 0.477 16 P HA 0.634 nan 4.420 nan 0.000 0.281 16 P C -0.910 176.448 177.300 0.097 0.000 1.264 16 P CA -0.862 62.304 63.100 0.110 0.000 0.824 16 P CB 1.193 32.945 31.700 0.087 0.000 1.092 17 I N 1.354 121.929 120.570 0.009 0.000 2.436 17 I HA 0.306 4.475 4.170 -0.002 0.000 0.289 17 I C -2.358 173.650 176.117 -0.183 0.000 1.010 17 I CA -2.947 58.279 61.300 -0.123 0.000 1.098 17 I CB 1.879 39.856 38.000 -0.039 0.000 1.266 17 I HN 0.071 nan 8.210 nan 0.000 0.434 18 P HA -0.023 nan 4.420 nan 0.000 0.264 18 P C 0.720 177.952 177.300 -0.114 0.000 1.183 18 P CA 0.051 63.040 63.100 -0.185 0.000 0.763 18 P CB 0.693 32.262 31.700 -0.219 0.000 0.807 19 E N 3.478 123.640 120.200 -0.062 0.000 2.086 19 E HA -0.269 4.080 4.350 -0.002 0.000 0.205 19 E C 1.737 178.318 176.600 -0.031 0.000 1.027 19 E CA 1.645 58.023 56.400 -0.036 0.000 0.830 19 E CB -0.093 29.595 29.700 -0.019 0.000 0.751 19 E HN 0.509 nan 8.360 nan 0.000 0.456 20 R N -0.347 120.135 120.500 -0.029 0.000 2.280 20 R HA -0.010 4.328 4.340 -0.002 0.000 0.207 20 R C 1.554 177.847 176.300 -0.012 0.000 1.043 20 R CA 0.804 56.898 56.100 -0.011 0.000 1.006 20 R CB -0.051 30.247 30.300 -0.003 0.000 0.885 20 R HN 0.085 nan 8.270 nan 0.000 0.467 21 M N 1.046 120.620 119.600 -0.042 0.000 2.428 21 M HA 0.190 4.669 4.480 -0.002 0.000 0.239 21 M C 0.096 176.370 176.300 -0.044 0.000 1.121 21 M CA 0.044 55.326 55.300 -0.030 0.000 1.019 21 M CB 0.001 32.559 32.600 -0.070 0.000 1.485 21 M HN 0.026 nan 8.290 nan 0.000 0.484 22 R N 1.109 121.578 120.500 -0.053 0.000 2.491 22 R HA 0.364 4.702 4.340 -0.002 0.000 0.283 22 R C -0.079 176.164 176.300 -0.094 0.000 1.072 22 R CA -0.116 55.943 56.100 -0.068 0.000 1.048 22 R CB 0.824 31.099 30.300 -0.041 0.000 0.983 22 R HN 0.070 nan 8.270 nan 0.000 0.450 23 V N -0.982 118.810 119.914 -0.203 0.000 2.960 23 V HA 0.582 4.701 4.120 -0.002 0.000 0.315 23 V C -0.517 175.428 176.094 -0.248 0.000 1.087 23 V CA -0.939 61.187 62.300 -0.289 0.000 0.982 23 V CB 2.041 33.374 31.823 -0.816 0.000 1.039 23 V HN 0.800 nan 8.190 nan 0.000 0.437 24 E N 1.145 121.297 120.200 -0.080 0.000 2.248 24 E HA 0.739 5.088 4.350 -0.002 0.000 0.267 24 E C -0.550 175.869 176.600 -0.303 0.000 0.877 24 E CA -0.314 56.036 56.400 -0.083 0.000 0.759 24 E CB 2.267 32.024 29.700 0.095 0.000 1.182 24 E HN 1.184 nan 8.360 nan 0.000 0.418 25 S N 1.396 116.724 115.700 -0.621 0.000 2.851 25 S HA 0.523 4.991 4.470 -0.002 0.000 0.317 25 S C 1.054 174.884 174.600 -1.284 0.000 1.144 25 S CA -0.301 57.112 58.200 -1.313 0.000 0.862 25 S CB 0.947 63.850 63.200 -0.494 0.000 1.259 25 S HN 0.559 nan 8.310 nan 0.000 0.564 26 G N -0.076 108.245 108.800 -0.799 0.000 2.559 26 G HA2 0.221 4.180 3.960 -0.002 0.000 0.216 26 G HA3 0.221 4.180 3.960 -0.002 0.000 0.216 26 G C 1.205 176.127 174.900 0.036 0.000 1.126 26 G CA 0.630 45.696 45.100 -0.056 0.000 0.778 26 G HN 1.121 nan 8.290 nan 0.000 0.543 27 A N -0.555 122.202 122.820 -0.106 0.000 2.119 27 A HA 0.544 4.863 4.320 -0.002 0.000 0.216 27 A C 1.408 178.932 177.584 -0.101 0.000 1.152 27 A CA 1.466 53.451 52.037 -0.087 0.000 0.708 27 A CB -0.261 18.675 19.000 -0.106 0.000 0.805 27 A HN 1.655 nan 8.150 nan 0.000 0.460 28 G N -2.043 106.695 108.800 -0.103 0.000 2.354 28 G HA2 0.278 4.236 3.960 -0.002 0.000 0.582 28 G HA3 0.278 4.236 3.960 -0.002 0.000 0.582 28 G C -1.045 173.811 174.900 -0.072 0.000 1.316 28 G CA -0.382 44.650 45.100 -0.113 0.000 0.995 28 G HN 0.983 nan 8.290 nan 0.000 0.573 29 L N 0.875 122.077 121.223 -0.035 0.000 2.281 29 L HA 0.594 4.933 4.340 -0.002 0.000 0.285 29 L C 0.834 177.679 176.870 -0.042 0.000 1.074 29 L CA -0.589 54.237 54.840 -0.024 0.000 0.817 29 L CB 0.341 42.410 42.059 0.017 0.000 1.168 29 L HN 0.524 nan 8.230 nan 0.000 0.434 30 K N 5.483 125.841 120.400 -0.069 0.000 2.382 30 K HA 0.167 4.485 4.320 -0.002 0.000 0.275 30 K C 0.250 176.837 176.600 -0.022 0.000 1.009 30 K CA 0.016 56.276 56.287 -0.046 0.000 0.970 30 K CB 1.038 33.499 32.500 -0.065 0.000 0.934 30 K HN 0.714 nan 8.250 nan 0.000 0.479 31 L N 1.015 122.239 121.223 0.001 0.000 2.663 31 L HA 0.155 4.494 4.340 -0.002 0.000 0.218 31 L C 0.219 177.108 176.870 0.032 0.000 1.043 31 L CA 0.063 54.912 54.840 0.015 0.000 0.876 31 L CB 0.366 42.441 42.059 0.025 0.000 1.263 31 L HN 0.579 nan 8.230 nan 0.000 0.486 32 N N 0.334 119.062 118.700 0.047 0.000 2.308 32 N HA 0.292 5.030 4.740 -0.002 0.000 0.283 32 N C -1.267 174.277 175.510 0.058 0.000 1.105 32 N CA -0.691 52.401 53.050 0.069 0.000 0.840 32 N CB 2.420 40.968 38.487 0.102 0.000 1.633 32 N HN -0.119 nan 8.380 nan 0.000 0.476 33 R N 1.911 122.447 120.500 0.061 0.000 2.216 33 R HA 0.320 4.658 4.340 -0.002 0.000 0.332 33 R C 0.052 176.369 176.300 0.028 0.000 1.056 33 R CA -0.127 55.989 56.100 0.027 0.000 0.901 33 R CB 0.478 30.777 30.300 -0.002 0.000 1.039 33 R HN 0.575 nan 8.270 nan 0.000 0.456 34 Q N 2.563 122.364 119.800 0.001 0.000 2.445 34 Q HA 0.735 5.074 4.340 -0.002 0.000 0.281 34 Q C -0.000 175.984 176.000 -0.025 0.000 1.101 34 Q CA -0.878 54.916 55.803 -0.015 0.000 0.833 34 Q CB 2.849 31.540 28.738 -0.078 0.000 1.416 34 Q HN 0.555 nan 8.270 nan 0.000 0.451 35 M N -1.321 118.264 119.600 -0.025 0.000 2.732 35 M HA 0.533 5.012 4.480 -0.002 0.000 0.272 35 M C -1.774 174.525 176.300 -0.002 0.000 1.203 35 M CA -1.037 54.262 55.300 -0.002 0.000 0.841 35 M CB 1.463 34.077 32.600 0.023 0.000 1.685 35 M HN 0.350 nan 8.290 nan 0.000 0.492 36 I N 2.919 123.504 120.570 0.025 0.000 2.315 36 I HA 0.345 4.514 4.170 -0.002 0.000 0.291 36 I C -0.849 175.331 176.117 0.104 0.000 1.006 36 I CA -0.566 60.769 61.300 0.058 0.000 1.265 36 I CB 1.363 39.385 38.000 0.037 0.000 1.387 36 I HN 0.675 nan 8.210 nan 0.000 0.475 37 L N 8.930 130.252 121.223 0.166 0.000 2.268 37 L HA 0.334 4.672 4.340 -0.002 0.000 0.289 37 L C -0.190 176.848 176.870 0.281 0.000 1.064 37 L CA -0.050 54.907 54.840 0.195 0.000 0.824 37 L CB 0.931 43.087 42.059 0.162 0.000 1.202 37 L HN 0.267 nan 8.230 nan 0.000 0.433 38 V N 5.046 125.082 119.914 0.203 0.000 2.649 38 V HA 0.324 4.443 4.120 -0.002 0.000 0.292 38 V C 0.194 176.437 176.094 0.249 0.000 1.055 38 V CA -0.478 61.933 62.300 0.185 0.000 1.023 38 V CB 1.347 33.247 31.823 0.129 0.000 0.992 38 V HN 0.791 nan 8.190 nan 0.000 0.480 39 E N 3.123 123.468 120.200 0.241 0.000 2.241 39 E HA 0.529 4.878 4.350 -0.002 0.000 0.263 39 E C -1.824 174.866 176.600 0.150 0.000 0.882 39 E CA -0.483 56.076 56.400 0.265 0.000 0.769 39 E CB 2.140 32.090 29.700 0.416 0.000 1.185 39 E HN 0.458 nan 8.360 nan 0.000 0.415 40 V N 5.342 125.327 119.914 0.119 0.000 2.370 40 V HA 0.443 4.562 4.120 -0.002 0.000 0.283 40 V C 0.052 176.181 176.094 0.059 0.000 1.023 40 V CA -0.553 61.790 62.300 0.072 0.000 0.857 40 V CB 1.358 33.216 31.823 0.059 0.000 0.985 40 V HN 0.627 nan 8.190 nan 0.000 0.443 41 R N 2.527 123.050 120.500 0.039 0.000 2.598 41 R HA 0.765 5.104 4.340 -0.002 0.000 0.279 41 R C -0.043 176.264 176.300 0.013 0.000 0.984 41 R CA -0.505 55.608 56.100 0.022 0.000 0.999 41 R CB 2.098 32.405 30.300 0.011 0.000 1.114 41 R HN 0.829 nan 8.270 nan 0.000 0.493 42 T N -3.011 111.547 114.554 0.006 0.000 2.907 42 T HA 0.115 4.464 4.350 -0.002 0.000 0.290 42 T C 0.668 175.366 174.700 -0.002 0.000 1.066 42 T CA -0.888 61.213 62.100 0.002 0.000 1.012 42 T CB 1.438 70.306 68.868 0.001 0.000 1.184 42 T HN 0.621 nan 8.240 nan 0.000 0.522 43 D N -0.180 120.218 120.400 -0.003 0.000 2.309 43 D HA -0.129 4.510 4.640 -0.002 0.000 0.212 43 D C 0.990 177.286 176.300 -0.006 0.000 0.968 43 D CA 1.001 54.998 54.000 -0.005 0.000 0.882 43 D CB -0.200 40.598 40.800 -0.004 0.000 0.918 43 D HN 0.816 nan 8.370 nan 0.000 0.503 44 E N -0.819 119.377 120.200 -0.006 0.000 2.501 44 E HA 0.319 4.668 4.350 -0.002 0.000 0.200 44 E C 0.883 177.479 176.600 -0.006 0.000 1.016 44 E CA 0.176 56.572 56.400 -0.006 0.000 0.921 44 E CB 0.490 30.187 29.700 -0.006 0.000 1.034 44 E HN 0.410 nan 8.360 nan 0.000 0.468 45 G N 1.158 109.954 108.800 -0.007 0.000 2.157 45 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.248 45 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.248 45 G C 0.388 175.287 174.900 -0.002 0.000 0.979 45 G CA 0.129 45.224 45.100 -0.009 0.000 0.650 45 G HN 0.171 nan 8.290 nan 0.000 0.529 46 V N 1.866 121.781 119.914 0.002 0.000 2.470 46 V HA 0.531 4.650 4.120 -0.002 0.000 0.276 46 V C 0.682 176.786 176.094 0.018 0.000 1.040 46 V CA 0.670 62.976 62.300 0.009 0.000 1.008 46 V CB 1.214 33.039 31.823 0.003 0.000 0.990 46 V HN 0.327 nan 8.190 nan 0.000 0.477 47 T N 3.953 118.528 114.554 0.035 0.000 2.841 47 T HA 0.665 5.014 4.350 -0.002 0.000 0.283 47 T C 0.318 175.066 174.700 0.081 0.000 1.000 47 T CA -0.369 61.766 62.100 0.058 0.000 0.977 47 T CB 1.770 70.682 68.868 0.073 0.000 0.979 47 T HN 0.901 nan 8.240 nan 0.000 0.446 48 G N 0.985 109.837 108.800 0.087 0.000 2.432 48 G HA2 0.698 4.657 3.960 -0.002 0.000 0.331 48 G HA3 0.698 4.657 3.960 -0.002 0.000 0.331 48 G C -0.544 174.442 174.900 0.143 0.000 1.170 48 G CA -0.765 44.392 45.100 0.096 0.000 0.943 48 G HN 0.848 nan 8.290 nan 0.000 0.483 49 V N -0.732 119.265 119.914 0.140 0.000 2.914 49 V HA 1.065 5.184 4.120 -0.002 0.000 0.314 49 V C 0.284 176.460 176.094 0.136 0.000 1.084 49 V CA -0.146 62.258 62.300 0.174 0.000 0.963 49 V CB 1.466 33.409 31.823 0.200 0.000 1.025 49 V HN 1.448 nan 8.190 nan 0.000 0.432 50 G N 0.451 109.338 108.800 0.146 0.000 2.663 50 G HA2 0.707 4.666 3.960 -0.002 0.000 0.299 50 G HA3 0.707 4.666 3.960 -0.002 0.000 0.299 50 G C -1.312 173.667 174.900 0.132 0.000 1.372 50 G CA -0.088 45.093 45.100 0.135 0.000 0.781 50 G HN 1.495 nan 8.290 nan 0.000 0.491 51 S N -0.255 115.521 115.700 0.127 0.000 2.546 51 S HA 0.705 5.173 4.470 -0.002 0.000 0.272 51 S C -2.707 171.969 174.600 0.128 0.000 1.140 51 S CA -1.078 57.192 58.200 0.117 0.000 0.920 51 S CB 2.731 65.993 63.200 0.103 0.000 1.083 51 S HN 0.403 nan 8.310 nan 0.000 0.476 52 P HA 0.244 nan 4.420 nan 0.000 0.249 52 P C 0.357 177.807 177.300 0.249 0.000 1.583 52 P CA 0.193 63.383 63.100 0.150 0.000 0.988 52 P CB -0.207 31.539 31.700 0.077 0.000 1.530 53 S N -1.319 114.510 115.700 0.215 0.000 3.443 53 S HA 0.027 4.495 4.470 -0.002 0.000 0.635 53 S C 0.259 174.997 174.600 0.231 0.000 2.555 53 S CA 0.755 59.092 58.200 0.229 0.000 2.778 53 S CB -1.399 61.982 63.200 0.301 0.000 0.331 53 S HN 0.737 nan 8.310 nan 0.000 1.765 54 G N 0.220 109.052 108.800 0.053 0.000 2.322 54 G HA2 0.500 4.459 3.960 -0.002 0.000 0.295 54 G HA3 0.500 4.459 3.960 -0.002 0.000 0.295 54 G C -3.662 171.074 174.900 -0.274 0.000 1.369 54 G CA -0.053 44.945 45.100 -0.170 0.000 0.821 54 G HN 0.769 nan 8.290 nan 0.000 0.536 55 P HA 0.602 nan 4.420 nan 0.000 0.292 55 P C -1.681 175.383 177.300 -0.393 0.000 1.287 55 P CA -0.131 62.836 63.100 -0.223 0.000 0.800 55 P CB 0.869 32.500 31.700 -0.115 0.000 0.945 56 Y N -0.728 119.557 120.300 -0.025 0.000 2.597 56 Y HA 0.260 4.808 4.550 -0.003 0.000 0.340 56 Y C 0.203 176.048 175.900 -0.091 0.000 1.097 56 Y CA -0.997 57.082 58.100 -0.036 0.000 1.037 56 Y CB 1.084 39.531 38.460 -0.022 0.000 1.305 56 Y HN 0.285 nan 8.280 nan 0.000 0.463 57 D N 1.061 121.523 120.400 0.103 0.000 2.425 57 D HA 0.154 4.793 4.640 -0.002 0.000 0.247 57 D C 0.619 176.836 176.300 -0.139 0.000 1.147 57 D CA 0.305 54.291 54.000 -0.023 0.000 0.879 57 D CB 0.884 41.698 40.800 0.024 0.000 1.179 57 D HN 0.580 nan 8.370 nan 0.000 0.456 58 L N 3.558 124.528 121.223 -0.423 0.000 2.156 58 L HA -0.064 4.274 4.340 -0.002 0.000 0.208 58 L C 2.350 179.011 176.870 -0.349 0.000 1.095 58 L CA 0.983 55.482 54.840 -0.569 0.000 0.770 58 L CB -0.469 40.847 42.059 -1.238 0.000 0.914 58 L HN 0.579 nan 8.230 nan 0.000 0.439 59 A N -0.174 122.522 122.820 -0.206 0.000 1.898 59 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 59 A C 2.345 179.940 177.584 0.018 0.000 1.181 59 A CA 1.538 53.619 52.037 0.073 0.000 0.620 59 A CB -0.723 18.438 19.000 0.270 0.000 0.819 59 A HN 0.172 nan 8.150 nan 0.000 0.442 60 V N 0.065 119.975 119.914 -0.008 0.000 2.343 60 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 60 V C 2.566 178.626 176.094 -0.056 0.000 1.051 60 V CA 1.990 64.275 62.300 -0.026 0.000 1.036 60 V CB -0.721 31.087 31.823 -0.025 0.000 0.654 60 V HN 0.568 nan 8.190 nan 0.000 0.451 61 L N -0.244 120.936 121.223 -0.072 0.000 2.056 61 L HA -0.189 4.149 4.340 -0.002 0.000 0.207 61 L C 2.581 179.417 176.870 -0.057 0.000 1.078 61 L CA 1.879 56.670 54.840 -0.081 0.000 0.749 61 L CB -0.561 41.458 42.059 -0.068 0.000 0.901 61 L HN 0.311 nan 8.230 nan 0.000 0.433 62 K N 0.245 120.619 120.400 -0.043 0.000 2.097 62 K HA -0.241 4.078 4.320 -0.002 0.000 0.205 62 K C 2.354 178.943 176.600 -0.019 0.000 1.050 62 K CA 1.244 57.519 56.287 -0.020 0.000 0.938 62 K CB 0.077 32.584 32.500 0.011 0.000 0.718 62 K HN -0.018 nan 8.250 nan 0.000 0.442 63 R N 0.883 121.373 120.500 -0.015 0.000 2.066 63 R HA 0.001 4.340 4.340 -0.002 0.000 0.232 63 R C 1.961 178.239 176.300 -0.037 0.000 1.131 63 R CA 1.842 57.932 56.100 -0.017 0.000 0.955 63 R CB -0.908 29.386 30.300 -0.009 0.000 0.851 63 R HN 0.265 nan 8.270 nan 0.000 0.432 64 A N 0.442 123.230 122.820 -0.054 0.000 1.908 64 A HA -0.116 4.202 4.320 -0.002 0.000 0.218 64 A C 2.345 179.888 177.584 -0.069 0.000 1.181 64 A CA 1.806 53.798 52.037 -0.075 0.000 0.627 64 A CB -0.611 18.327 19.000 -0.104 0.000 0.818 64 A HN 0.395 nan 8.150 nan 0.000 0.445 65 I N -0.914 119.623 120.570 -0.055 0.000 2.233 65 I HA -0.183 3.986 4.170 -0.002 0.000 0.243 65 I C 2.456 178.551 176.117 -0.037 0.000 1.093 65 I CA 1.418 62.692 61.300 -0.044 0.000 1.380 65 I CB -0.291 37.692 38.000 -0.027 0.000 1.067 65 I HN 0.395 nan 8.210 nan 0.000 0.413 66 E N 0.164 120.344 120.200 -0.033 0.000 2.170 66 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 66 E C 0.841 177.424 176.600 -0.029 0.000 0.981 66 E CA 0.819 57.201 56.400 -0.029 0.000 0.830 66 E CB 0.195 29.879 29.700 -0.027 0.000 0.775 66 E HN 0.468 nan 8.360 nan 0.000 0.470 67 D N -0.694 119.686 120.400 -0.033 0.000 2.498 67 D HA 0.060 4.699 4.640 -0.002 0.000 0.223 67 D C 1.463 177.739 176.300 -0.041 0.000 1.125 67 D CA 0.246 54.227 54.000 -0.031 0.000 0.835 67 D CB 1.286 42.072 40.800 -0.025 0.000 1.086 67 D HN -0.010 nan 8.370 nan 0.000 0.510 68 V N 0.497 120.379 119.914 -0.054 0.000 2.721 68 V HA 0.113 4.232 4.120 -0.002 0.000 0.236 68 V C 2.263 178.311 176.094 -0.076 0.000 1.116 68 V CA 0.252 62.511 62.300 -0.069 0.000 1.148 68 V CB 0.425 32.197 31.823 -0.084 0.000 0.886 68 V HN -0.013 nan 8.190 nan 0.000 0.490 69 I N 0.898 121.419 120.570 -0.081 0.000 2.339 69 I HA 0.003 4.172 4.170 -0.002 0.000 0.245 69 I C 2.631 178.712 176.117 -0.061 0.000 1.096 69 I CA 1.482 62.729 61.300 -0.088 0.000 1.408 69 I CB -0.839 37.105 38.000 -0.093 0.000 1.092 69 I HN 0.408 nan 8.210 nan 0.000 0.423 70 G N 2.121 110.893 108.800 -0.045 0.000 2.529 70 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.219 70 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.219 70 G C -0.599 174.286 174.900 -0.025 0.000 1.177 70 G CA 1.022 46.105 45.100 -0.029 0.000 0.773 70 G HN 0.292 nan 8.290 nan 0.000 0.573 71 P HA -0.098 nan 4.420 nan 0.000 0.218 71 P C 1.855 179.145 177.300 -0.018 0.000 1.146 71 P CA 1.060 64.148 63.100 -0.020 0.000 0.813 71 P CB 0.055 31.741 31.700 -0.024 0.000 0.778 72 Q N -1.622 118.160 119.800 -0.030 0.000 2.436 72 Q HA 0.007 4.345 4.340 -0.002 0.000 0.209 72 Q C 1.548 177.539 176.000 -0.014 0.000 0.965 72 Q CA 0.936 56.721 55.803 -0.029 0.000 0.910 72 Q CB -0.340 28.361 28.738 -0.061 0.000 0.980 72 Q HN 0.317 nan 8.270 nan 0.000 0.491 73 L N -0.418 120.798 121.223 -0.011 0.000 2.470 73 L HA 0.114 4.453 4.340 -0.002 0.000 0.219 73 L C 0.523 177.402 176.870 0.015 0.000 1.071 73 L CA 0.178 55.021 54.840 0.005 0.000 0.850 73 L CB 0.102 42.159 42.059 -0.003 0.000 1.040 73 L HN 0.046 nan 8.230 nan 0.000 0.475 74 I N 0.834 121.409 120.570 0.008 0.000 2.710 74 I HA 0.210 4.378 4.170 -0.002 0.000 0.286 74 I C 1.614 177.741 176.117 0.017 0.000 1.181 74 I CA 1.053 62.358 61.300 0.009 0.000 1.430 74 I CB -0.483 37.519 38.000 0.003 0.000 1.367 74 I HN 0.483 nan 8.210 nan 0.000 0.577 75 G N 4.956 113.766 108.800 0.016 0.000 2.217 75 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.246 75 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.246 75 G C 0.340 175.256 174.900 0.026 0.000 0.990 75 G CA -0.317 44.794 45.100 0.018 0.000 0.627 75 G HN 0.564 nan 8.290 nan 0.000 0.522 76 E N 0.850 121.073 120.200 0.038 0.000 2.283 76 E HA 0.372 4.721 4.350 -0.002 0.000 0.267 76 E C -0.654 175.968 176.600 0.036 0.000 1.045 76 E CA -0.638 55.796 56.400 0.057 0.000 0.884 76 E CB 1.035 30.794 29.700 0.099 0.000 1.106 76 E HN 0.211 nan 8.360 nan 0.000 0.408 77 D N 2.327 122.746 120.400 0.032 0.000 2.339 77 D HA 0.049 4.688 4.640 -0.002 0.000 0.256 77 D C -1.567 174.742 176.300 0.015 0.000 1.214 77 D CA -1.935 52.072 54.000 0.010 0.000 0.877 77 D CB 0.971 41.766 40.800 -0.008 0.000 1.111 77 D HN 0.020 nan 8.370 nan 0.000 0.478 78 P HA -0.063 nan 4.420 nan 0.000 0.226 78 P C 0.955 178.218 177.300 -0.061 0.000 1.153 78 P CA 0.446 63.534 63.100 -0.020 0.000 0.777 78 P CB 0.178 31.863 31.700 -0.026 0.000 0.794 79 A N 0.639 123.423 122.820 -0.061 0.000 2.019 79 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 79 A C 1.410 178.932 177.584 -0.104 0.000 1.164 79 A CA 1.080 53.057 52.037 -0.099 0.000 0.644 79 A CB -1.110 17.845 19.000 -0.075 0.000 0.805 79 A HN 0.176 nan 8.150 nan 0.000 0.449 80 N N 0.805 119.487 118.700 -0.029 0.000 3.303 80 N HA 0.230 4.969 4.740 -0.002 0.000 0.304 80 N C 0.687 176.238 175.510 0.068 0.000 1.302 80 N CA 0.042 53.115 53.050 0.037 0.000 1.213 80 N CB 0.250 38.801 38.487 0.107 0.000 1.481 80 N HN 0.516 nan 8.380 nan 0.000 0.546 81 I N -0.068 120.457 120.570 -0.074 0.000 2.286 81 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 81 I C 1.751 177.931 176.117 0.105 0.000 1.115 81 I CA 0.774 62.030 61.300 -0.074 0.000 1.392 81 I CB -0.044 37.719 38.000 -0.394 0.000 1.065 81 I HN 0.242 nan 8.210 nan 0.000 0.418 82 N N 0.693 119.465 118.700 0.120 0.000 2.084 82 N HA -0.255 4.483 4.740 -0.002 0.000 0.190 82 N C 1.915 177.647 175.510 0.371 0.000 1.030 82 N CA 1.588 54.783 53.050 0.241 0.000 0.849 82 N CB -0.606 37.976 38.487 0.160 0.000 1.012 82 N HN 0.384 nan 8.380 nan 0.000 0.423 83 Y N 1.912 122.311 120.300 0.165 0.000 2.165 83 Y HA -0.080 4.469 4.550 -0.002 0.000 0.286 83 Y C 2.249 178.282 175.900 0.223 0.000 1.155 83 Y CA 1.293 59.501 58.100 0.180 0.000 1.164 83 Y CB -0.528 37.985 38.460 0.088 0.000 0.978 83 Y HN -0.027 nan 8.280 nan 0.000 0.513 84 L N -1.611 119.637 121.223 0.041 0.000 2.141 84 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 84 L C 2.294 179.143 176.870 -0.035 0.000 1.094 84 L CA 1.393 56.166 54.840 -0.112 0.000 0.763 84 L CB -0.735 41.337 42.059 0.023 0.000 0.908 84 L HN 0.438 nan 8.230 nan 0.000 0.437 85 W N 0.464 121.730 121.300 -0.057 0.000 2.355 85 W HA -0.215 4.444 4.660 -0.002 0.000 0.309 85 W C 2.798 179.210 176.519 -0.178 0.000 1.206 85 W CA 1.701 58.983 57.345 -0.105 0.000 1.284 85 W CB -0.111 29.277 29.460 -0.120 0.000 1.145 85 W HN 0.151 nan 8.180 nan 0.000 0.502 86 H N -0.225 119.077 119.070 0.388 0.000 2.423 86 H HA -0.111 4.444 4.556 -0.002 0.000 0.297 86 H C 2.101 177.521 175.328 0.153 0.000 1.075 86 H CA 1.679 57.943 56.048 0.360 0.000 1.342 86 H CB -0.411 29.596 29.762 0.409 0.000 1.395 86 H HN 0.248 nan 8.280 nan 0.000 0.530 87 K N 1.084 121.456 120.400 -0.048 0.000 2.063 87 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 87 K C 2.077 178.614 176.600 -0.105 0.000 1.048 87 K CA 1.222 57.406 56.287 -0.171 0.000 0.928 87 K CB 0.084 32.277 32.500 -0.510 0.000 0.713 87 K HN 0.003 nan 8.250 nan 0.000 0.442 88 V N 0.771 120.579 119.914 -0.177 0.000 2.488 88 V HA -0.163 3.955 4.120 -0.002 0.000 0.246 88 V C 1.916 177.859 176.094 -0.252 0.000 1.046 88 V CA 1.437 63.609 62.300 -0.212 0.000 1.053 88 V CB -0.459 31.201 31.823 -0.271 0.000 0.679 88 V HN 0.323 nan 8.190 nan 0.000 0.458 89 F N 0.462 120.093 119.950 -0.531 0.000 2.113 89 F HA -0.178 4.348 4.527 -0.002 0.000 0.297 89 F C 2.579 178.154 175.800 -0.376 0.000 1.103 89 F CA 1.976 59.608 58.000 -0.614 0.000 1.248 89 F CB -0.279 38.146 39.000 -0.957 0.000 0.999 89 F HN 0.242 nan 8.300 nan 0.000 0.475 90 H N -0.685 118.413 119.070 0.048 0.000 2.436 90 H HA 0.094 4.649 4.556 -0.002 0.000 0.294 90 H C 2.458 177.735 175.328 -0.085 0.000 1.048 90 H CA 1.088 57.138 56.048 0.002 0.000 1.353 90 H CB -0.902 28.950 29.762 0.149 0.000 1.414 90 H HN 0.455 nan 8.280 nan 0.000 0.536 91 G N 0.248 109.068 108.800 0.032 0.000 2.402 91 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 91 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 91 G C 1.527 176.377 174.900 -0.082 0.000 1.162 91 G CA 0.628 45.715 45.100 -0.023 0.000 0.777 91 G HN 0.303 nan 8.290 nan 0.000 0.539 92 E N -1.254 118.858 120.200 -0.148 0.000 3.155 92 E HA 0.100 4.449 4.350 -0.002 0.000 0.208 92 E C 2.607 179.064 176.600 -0.239 0.000 1.060 92 E CA 0.081 56.382 56.400 -0.165 0.000 1.522 92 E CB 0.069 29.683 29.700 -0.143 0.000 1.433 92 E HN 0.167 nan 8.360 nan 0.000 0.709 93 V N 1.551 121.273 119.914 -0.321 0.000 2.407 93 V HA -0.144 3.975 4.120 -0.002 0.000 0.245 93 V C 2.479 178.318 176.094 -0.426 0.000 1.041 93 V CA 2.017 64.115 62.300 -0.336 0.000 1.040 93 V CB -0.251 31.372 31.823 -0.333 0.000 0.671 93 V HN 0.191 nan 8.190 nan 0.000 0.455 94 S N 0.031 115.290 115.700 -0.735 0.000 2.343 94 S HA -0.225 4.243 4.470 -0.002 0.000 0.219 94 S C 2.215 176.600 174.600 -0.358 0.000 1.033 94 S CA 1.802 59.562 58.200 -0.732 0.000 1.014 94 S CB -0.186 62.232 63.200 -1.304 0.000 0.915 94 S HN 0.551 nan 8.310 nan 0.000 0.435 95 R N 0.534 120.850 120.500 -0.306 0.000 2.073 95 R HA 0.105 4.444 4.340 -0.002 0.000 0.229 95 R C 1.549 177.758 176.300 -0.151 0.000 1.120 95 R CA 1.502 57.489 56.100 -0.188 0.000 0.967 95 R CB -0.322 29.893 30.300 -0.142 0.000 0.862 95 R HN 0.407 nan 8.270 nan 0.000 0.436 96 N N -0.132 118.471 118.700 -0.162 0.000 2.353 96 N HA 0.074 4.813 4.740 -0.002 0.000 0.185 96 N C 1.082 176.517 175.510 -0.124 0.000 1.098 96 N CA 0.628 53.604 53.050 -0.124 0.000 0.872 96 N CB 0.633 39.051 38.487 -0.114 0.000 0.970 96 N HN 0.190 nan 8.380 nan 0.000 0.467 97 L N -1.370 119.762 121.223 -0.152 0.000 3.039 97 L HA 0.380 4.718 4.340 -0.002 0.000 0.269 97 L C 0.300 177.088 176.870 -0.137 0.000 1.169 97 L CA -0.175 54.579 54.840 -0.143 0.000 0.986 97 L CB 0.587 42.546 42.059 -0.166 0.000 1.377 97 L HN 0.040 nan 8.230 nan 0.000 0.575 98 G N 0.637 109.360 108.800 -0.129 0.000 2.788 98 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.686 98 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.686 98 G C 0.308 175.193 174.900 -0.024 0.000 1.147 98 G CA -0.104 44.962 45.100 -0.056 0.000 0.755 98 G HN 0.383 nan 8.290 nan 0.000 0.634 99 H N 0.926 119.924 119.070 -0.120 0.000 2.495 99 H HA 0.086 4.641 4.556 -0.002 0.000 0.287 99 H C 0.906 176.240 175.328 0.011 0.000 1.033 99 H CA 1.304 57.324 56.048 -0.046 0.000 1.307 99 H CB 0.314 30.097 29.762 0.035 0.000 1.401 99 H HN 0.443 nan 8.280 nan 0.000 0.555 100 R N 1.850 122.184 120.500 -0.276 0.000 2.564 100 R HA 0.344 4.683 4.340 -0.002 0.000 0.282 100 R C -0.599 175.346 176.300 -0.592 0.000 1.573 100 R CA -0.103 55.785 56.100 -0.354 0.000 1.588 100 R CB 0.776 30.901 30.300 -0.291 0.000 1.154 100 R HN 0.473 nan 8.270 nan 0.000 0.606 101 S N -2.074 113.106 115.700 -0.866 0.000 2.638 101 S HA 0.201 4.669 4.470 -0.002 0.000 0.274 101 S C 0.706 174.862 174.600 -0.741 0.000 1.157 101 S CA -0.686 57.130 58.200 -0.640 0.000 0.826 101 S CB 1.921 64.924 63.200 -0.328 0.000 1.139 101 S HN -0.007 nan 8.310 nan 0.000 0.474 102 V N 1.713 121.342 119.914 -0.475 0.000 2.660 102 V HA 0.008 4.127 4.120 -0.002 0.000 0.257 102 V C 2.054 177.898 176.094 -0.416 0.000 1.088 102 V CA 2.811 64.782 62.300 -0.548 0.000 1.106 102 V CB -1.243 30.348 31.823 -0.388 0.000 0.686 102 V HN 1.063 nan 8.190 nan 0.000 0.481 103 G N -0.114 108.499 108.800 -0.313 0.000 2.408 103 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 103 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 103 G C 1.431 176.208 174.900 -0.205 0.000 1.150 103 G CA 0.969 45.927 45.100 -0.238 0.000 0.776 103 G HN 0.482 nan 8.290 nan 0.000 0.542 104 I N 1.833 122.277 120.570 -0.210 0.000 2.315 104 I HA -0.099 4.070 4.170 -0.002 0.000 0.248 104 I C 3.197 179.337 176.117 0.038 0.000 1.117 104 I CA 1.142 62.420 61.300 -0.037 0.000 1.404 104 I CB -1.297 36.738 38.000 0.059 0.000 1.071 104 I HN 0.254 nan 8.210 nan 0.000 0.419 105 A N 1.037 123.829 122.820 -0.046 0.000 1.902 105 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 105 A C 2.606 180.163 177.584 -0.045 0.000 1.181 105 A CA 1.869 53.905 52.037 -0.002 0.000 0.623 105 A CB -0.725 18.101 19.000 -0.290 0.000 0.818 105 A HN 0.402 nan 8.150 nan 0.000 0.443 106 A N -0.422 122.315 122.820 -0.138 0.000 1.908 106 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 106 A C 2.263 179.819 177.584 -0.046 0.000 1.181 106 A CA 1.905 53.886 52.037 -0.094 0.000 0.627 106 A CB -0.572 18.349 19.000 -0.131 0.000 0.818 106 A HN 0.534 nan 8.150 nan 0.000 0.445 107 M N -0.271 119.290 119.600 -0.066 0.000 2.159 107 M HA -0.135 4.344 4.480 -0.002 0.000 0.263 107 M C 2.352 178.681 176.300 0.049 0.000 1.063 107 M CA 1.651 56.908 55.300 -0.072 0.000 1.110 107 M CB -0.369 32.114 32.600 -0.195 0.000 1.374 107 M HN 0.440 nan 8.290 nan 0.000 0.411 108 S N 0.454 116.222 115.700 0.114 0.000 2.382 108 S HA -0.086 4.383 4.470 -0.002 0.000 0.228 108 S C 2.003 176.701 174.600 0.163 0.000 1.027 108 S CA 1.369 59.681 58.200 0.187 0.000 0.991 108 S CB -0.773 62.548 63.200 0.203 0.000 0.823 108 S HN 0.692 nan 8.310 nan 0.000 0.469 109 G N 1.302 110.174 108.800 0.120 0.000 2.418 109 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.217 109 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.217 109 G C 1.429 176.398 174.900 0.115 0.000 1.158 109 G CA 0.988 46.157 45.100 0.116 0.000 0.771 109 G HN 0.434 nan 8.290 nan 0.000 0.545 110 V N 0.979 120.947 119.914 0.088 0.000 2.379 110 V HA -0.131 3.988 4.120 -0.002 0.000 0.245 110 V C 2.383 178.551 176.094 0.123 0.000 1.044 110 V CA 2.205 64.554 62.300 0.081 0.000 1.036 110 V CB -0.341 31.502 31.823 0.033 0.000 0.664 110 V HN 0.490 nan 8.190 nan 0.000 0.453 111 D N 0.050 120.556 120.400 0.175 0.000 2.117 111 D HA -0.171 4.467 4.640 -0.002 0.000 0.197 111 D C 2.011 178.517 176.300 0.343 0.000 0.987 111 D CA 1.366 55.533 54.000 0.279 0.000 0.829 111 D CB -0.126 40.914 40.800 0.400 0.000 0.961 111 D HN 0.425 nan 8.370 nan 0.000 0.460 112 I N 0.500 121.234 120.570 0.274 0.000 2.208 112 I HA -0.284 3.884 4.170 -0.002 0.000 0.245 112 I C 2.465 178.712 176.117 0.218 0.000 1.097 112 I CA 1.155 62.604 61.300 0.250 0.000 1.363 112 I CB -0.343 37.761 38.000 0.174 0.000 1.051 112 I HN 0.099 nan 8.210 nan 0.000 0.413 113 A N 0.718 123.637 122.820 0.164 0.000 1.933 113 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 113 A C 2.280 179.928 177.584 0.106 0.000 1.175 113 A CA 1.337 53.450 52.037 0.127 0.000 0.628 113 A CB -0.778 18.291 19.000 0.116 0.000 0.814 113 A HN 0.405 nan 8.150 nan 0.000 0.444 114 L N -2.811 118.469 121.223 0.094 0.000 2.141 114 L HA -0.195 4.143 4.340 -0.002 0.000 0.209 114 L C 2.527 179.368 176.870 -0.049 0.000 1.094 114 L CA 1.095 55.933 54.840 -0.003 0.000 0.763 114 L CB -0.459 41.569 42.059 -0.051 0.000 0.908 114 L HN 0.603 nan 8.230 nan 0.000 0.437 115 W N 0.542 121.849 121.300 0.012 0.000 2.418 115 W HA -0.188 4.470 4.660 -0.002 0.000 0.292 115 W C 2.368 178.847 176.519 -0.066 0.000 1.213 115 W CA 1.192 58.522 57.345 -0.024 0.000 1.283 115 W CB -0.217 29.226 29.460 -0.028 0.000 1.119 115 W HN 0.205 nan 8.180 nan 0.000 0.542 116 D N 0.276 120.773 120.400 0.162 0.000 2.097 116 D HA -0.221 4.417 4.640 -0.002 0.000 0.195 116 D C 2.091 178.404 176.300 0.022 0.000 0.989 116 D CA 1.427 55.450 54.000 0.037 0.000 0.827 116 D CB -0.363 40.452 40.800 0.025 0.000 0.966 116 D HN 0.098 nan 8.370 nan 0.000 0.456 117 L N 0.103 121.343 121.223 0.028 0.000 2.046 117 L HA -0.168 4.170 4.340 -0.002 0.000 0.208 117 L C 2.367 179.225 176.870 -0.019 0.000 1.077 117 L CA 1.508 56.352 54.840 0.006 0.000 0.747 117 L CB -0.317 41.744 42.059 0.003 0.000 0.896 117 L HN 0.021 nan 8.230 nan 0.000 0.432 118 K N -0.584 119.791 120.400 -0.042 0.000 2.057 118 K HA -0.141 4.177 4.320 -0.002 0.000 0.206 118 K C 1.922 178.508 176.600 -0.024 0.000 1.050 118 K CA 1.395 57.641 56.287 -0.069 0.000 0.935 118 K CB -0.399 31.997 32.500 -0.174 0.000 0.715 118 K HN 0.452 nan 8.250 nan 0.000 0.439 119 G N 0.918 109.722 108.800 0.007 0.000 2.422 119 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.218 119 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.218 119 G C 1.457 176.338 174.900 -0.032 0.000 1.146 119 G CA 0.537 45.626 45.100 -0.018 0.000 0.769 119 G HN 0.282 nan 8.290 nan 0.000 0.547 120 R N 0.404 120.889 120.500 -0.026 0.000 2.075 120 R HA 0.080 4.418 4.340 -0.002 0.000 0.232 120 R C 3.030 179.322 176.300 -0.014 0.000 1.126 120 R CA 1.031 57.121 56.100 -0.018 0.000 0.963 120 R CB -0.369 29.928 30.300 -0.004 0.000 0.858 120 R HN 0.334 nan 8.270 nan 0.000 0.435 121 A N 0.967 123.777 122.820 -0.016 0.000 1.978 121 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 121 A C 2.017 179.590 177.584 -0.019 0.000 1.170 121 A CA 1.391 53.417 52.037 -0.018 0.000 0.636 121 A CB -0.334 18.651 19.000 -0.025 0.000 0.810 121 A HN 0.212 nan 8.150 nan 0.000 0.448 122 M N -1.507 118.080 119.600 -0.022 0.000 2.556 122 M HA 0.093 4.572 4.480 -0.002 0.000 0.245 122 M C 0.566 176.853 176.300 -0.021 0.000 1.128 122 M CA 0.307 55.595 55.300 -0.021 0.000 1.069 122 M CB -0.138 32.450 32.600 -0.020 0.000 1.469 122 M HN 0.587 nan 8.290 nan 0.000 0.494 123 N N 2.326 121.013 118.700 -0.022 0.000 2.740 123 N HA -0.147 4.591 4.740 -0.002 0.000 0.248 123 N C -1.150 174.339 175.510 -0.036 0.000 1.062 123 N CA 0.302 53.339 53.050 -0.022 0.000 0.704 123 N CB -0.039 38.441 38.487 -0.012 0.000 0.968 123 N HN 0.397 nan 8.380 nan 0.000 0.547 124 Q N -0.068 119.699 119.800 -0.054 0.000 2.359 124 Q HA 0.483 4.822 4.340 -0.002 0.000 0.274 124 Q C -2.527 173.393 176.000 -0.134 0.000 1.074 124 Q CA -1.428 54.319 55.803 -0.092 0.000 0.810 124 Q CB 2.276 30.961 28.738 -0.088 0.000 1.342 124 Q HN 0.155 nan 8.270 nan 0.000 0.427 125 P HA 0.131 nan 4.420 nan 0.000 0.269 125 P C 0.801 177.907 177.300 -0.324 0.000 1.209 125 P CA 0.023 62.979 63.100 -0.241 0.000 0.776 125 P CB 0.808 32.351 31.700 -0.261 0.000 0.876 126 I N 1.849 122.176 120.570 -0.406 0.000 2.194 126 I HA -0.336 3.833 4.170 -0.002 0.000 0.246 126 I C 2.340 178.386 176.117 -0.118 0.000 1.093 126 I CA 1.899 63.013 61.300 -0.310 0.000 1.355 126 I CB -0.798 36.875 38.000 -0.545 0.000 1.046 126 I HN 0.455 nan 8.210 nan 0.000 0.413 127 Y N 0.824 121.232 120.300 0.179 0.000 2.315 127 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 127 Y C 2.332 178.281 175.900 0.081 0.000 1.154 127 Y CA 0.887 59.084 58.100 0.160 0.000 1.229 127 Y CB -1.025 37.558 38.460 0.205 0.000 0.980 127 Y HN 0.167 nan 8.280 nan 0.000 0.540 128 Q N 0.439 119.992 119.800 -0.413 0.000 2.119 128 Q HA -0.071 4.267 4.340 -0.002 0.000 0.201 128 Q C 2.206 178.182 176.000 -0.041 0.000 0.972 128 Q CA 1.213 56.888 55.803 -0.213 0.000 0.847 128 Q CB -0.352 28.218 28.738 -0.280 0.000 0.903 128 Q HN 0.530 nan 8.270 nan 0.000 0.433 129 L N 0.236 121.445 121.223 -0.022 0.000 2.093 129 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 129 L C 2.075 178.995 176.870 0.084 0.000 1.085 129 L CA 1.205 56.090 54.840 0.075 0.000 0.755 129 L CB -0.615 41.565 42.059 0.201 0.000 0.904 129 L HN 0.141 nan 8.230 nan 0.000 0.435 130 L N -0.532 120.714 121.223 0.040 0.000 2.675 130 L HA 0.121 4.460 4.340 -0.002 0.000 0.238 130 L C 1.333 178.234 176.870 0.051 0.000 1.155 130 L CA 0.619 55.466 54.840 0.011 0.000 0.881 130 L CB -0.987 41.044 42.059 -0.046 0.000 1.008 130 L HN 0.541 nan 8.230 nan 0.000 0.443 131 G N -0.749 108.093 108.800 0.069 0.000 2.144 131 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.218 131 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.218 131 G C 0.595 175.561 174.900 0.110 0.000 0.988 131 G CA -0.131 45.013 45.100 0.074 0.000 0.659 131 G HN 0.849 nan 8.290 nan 0.000 0.522 132 G N -0.745 108.155 108.800 0.166 0.000 2.760 132 G HA2 0.006 3.965 3.960 -0.002 0.000 0.246 132 G HA3 0.006 3.965 3.960 -0.002 0.000 0.246 132 G C -0.076 174.983 174.900 0.264 0.000 1.359 132 G CA 0.106 45.362 45.100 0.260 0.000 0.861 132 G HN 0.950 nan 8.290 nan 0.000 0.541 133 K N -0.668 119.860 120.400 0.215 0.000 2.355 133 K HA 0.403 4.722 4.320 -0.002 0.000 0.270 133 K C 0.889 177.543 176.600 0.090 0.000 1.003 133 K CA 0.122 56.461 56.287 0.086 0.000 0.957 133 K CB 0.735 33.209 32.500 -0.044 0.000 0.939 133 K HN 0.442 nan 8.250 nan 0.000 0.482 134 F N 2.010 121.928 119.950 -0.053 0.000 2.274 134 F HA 0.027 4.553 4.527 -0.002 0.000 0.288 134 F C 0.952 176.623 175.800 -0.215 0.000 1.069 134 F CA 0.670 58.576 58.000 -0.157 0.000 1.343 134 F CB 0.406 39.255 39.000 -0.252 0.000 1.089 134 F HN 0.499 nan 8.300 nan 0.000 0.517 135 H N 2.043 121.148 119.070 0.060 0.000 3.045 135 H HA 0.122 4.677 4.556 -0.002 0.000 0.254 135 H C 1.454 176.702 175.328 -0.133 0.000 1.747 135 H CA 0.736 56.750 56.048 -0.057 0.000 1.444 135 H CB -0.244 29.554 29.762 0.059 0.000 1.778 135 H HN 0.328 nan 8.280 nan 0.000 0.544 136 T N -1.080 113.399 114.554 -0.125 0.000 2.995 136 T HA -0.113 4.235 4.350 -0.002 0.000 0.269 136 T C 1.964 176.621 174.700 -0.071 0.000 1.091 136 T CA 0.494 62.533 62.100 -0.100 0.000 1.128 136 T CB 0.491 69.288 68.868 -0.118 0.000 0.891 136 T HN 0.352 nan 8.240 nan 0.000 0.492 137 R N 1.411 121.879 120.500 -0.054 0.000 2.080 137 R HA 0.368 4.706 4.340 -0.002 0.000 0.222 137 R C 1.041 177.312 176.300 -0.049 0.000 1.107 137 R CA 0.968 57.041 56.100 -0.045 0.000 0.980 137 R CB -0.019 30.261 30.300 -0.033 0.000 0.879 137 R HN 0.585 nan 8.270 nan 0.000 0.439 138 G N -1.228 107.551 108.800 -0.034 0.000 2.356 138 G HA2 0.105 4.063 3.960 -0.002 0.000 0.300 138 G HA3 0.105 4.063 3.960 -0.002 0.000 0.300 138 G C -1.894 172.950 174.900 -0.095 0.000 1.331 138 G CA -0.838 44.215 45.100 -0.079 0.000 0.905 138 G HN -0.009 nan 8.290 nan 0.000 0.587 139 V N 1.428 121.240 119.914 -0.169 0.000 2.384 139 V HA 0.548 4.667 4.120 -0.002 0.000 0.287 139 V C 0.775 176.787 176.094 -0.137 0.000 1.020 139 V CA -0.788 61.359 62.300 -0.254 0.000 0.850 139 V CB 1.439 33.052 31.823 -0.350 0.000 0.987 139 V HN 0.771 nan 8.190 nan 0.000 0.436 140 R N 3.793 124.236 120.500 -0.095 0.000 2.370 140 R HA 0.518 4.857 4.340 -0.002 0.000 0.309 140 R C -0.057 176.296 176.300 0.087 0.000 1.059 140 R CA 0.058 56.149 56.100 -0.015 0.000 0.981 140 R CB 0.770 31.059 30.300 -0.018 0.000 0.972 140 R HN 0.821 nan 8.270 nan 0.000 0.437 141 A N 4.546 127.449 122.820 0.138 0.000 2.294 141 A HA 0.504 4.823 4.320 -0.002 0.000 0.330 141 A C -1.267 176.516 177.584 0.332 0.000 1.133 141 A CA -0.684 51.524 52.037 0.285 0.000 0.836 141 A CB 0.781 19.975 19.000 0.324 0.000 1.190 141 A HN 0.780 nan 8.150 nan 0.000 0.492 142 Y N -1.315 119.074 120.300 0.150 0.000 2.536 142 Y HA 0.754 5.303 4.550 -0.002 0.000 0.347 142 Y C -0.069 175.631 175.900 -0.332 0.000 1.000 142 Y CA -1.224 56.839 58.100 -0.062 0.000 1.051 142 Y CB 1.282 39.599 38.460 -0.238 0.000 1.259 142 Y HN 0.796 nan 8.280 nan 0.000 0.468 143 A N 2.215 124.623 122.820 -0.687 0.000 2.347 143 A HA 0.495 4.814 4.320 -0.002 0.000 0.287 143 A C -0.194 177.078 177.584 -0.519 0.000 1.199 143 A CA -0.274 51.020 52.037 -1.239 0.000 0.851 143 A CB -0.123 17.817 19.000 -1.766 0.000 1.118 143 A HN 0.728 nan 8.150 nan 0.000 0.525 144 S N 2.509 117.965 115.700 -0.405 0.000 2.498 144 S HA 0.718 5.186 4.470 -0.002 0.000 0.324 144 S C -0.183 174.425 174.600 0.014 0.000 1.071 144 S CA -0.286 57.844 58.200 -0.117 0.000 1.113 144 S CB 0.254 63.412 63.200 -0.071 0.000 0.976 144 S HN 0.809 nan 8.310 nan 0.000 0.462 145 S N 3.278 118.995 115.700 0.029 0.000 2.705 145 S HA 0.576 5.045 4.470 -0.002 0.000 0.280 145 S C -1.205 173.335 174.600 -0.100 0.000 1.174 145 S CA -0.741 57.330 58.200 -0.215 0.000 0.823 145 S CB 0.836 63.687 63.200 -0.582 0.000 1.162 145 S HN 0.709 nan 8.310 nan 0.000 0.487 146 I N 2.244 122.734 120.570 -0.134 0.000 2.304 146 I HA 0.361 4.529 4.170 -0.002 0.000 0.291 146 I C -0.885 175.192 176.117 -0.068 0.000 1.018 146 I CA -0.217 61.118 61.300 0.059 0.000 1.260 146 I CB 0.424 38.480 38.000 0.093 0.000 1.390 146 I HN 0.535 nan 8.210 nan 0.000 0.475 147 Y N 4.757 125.120 120.300 0.104 0.000 2.564 147 Y HA 0.337 4.886 4.550 -0.002 0.000 0.347 147 Y C 0.484 176.535 175.900 0.252 0.000 1.284 147 Y CA -0.101 58.055 58.100 0.092 0.000 1.449 147 Y CB 0.491 38.966 38.460 0.025 0.000 1.606 147 Y HN 0.383 nan 8.280 nan 0.000 0.594 148 W N 0.718 122.141 121.300 0.205 0.000 1.924 148 W HA 0.131 4.790 4.660 -0.002 0.000 0.363 148 W C 0.295 176.871 176.519 0.096 0.000 1.435 148 W CA -0.548 56.857 57.345 0.100 0.000 1.497 148 W CB -0.227 29.280 29.460 0.079 0.000 1.263 148 W HN 0.587 nan 8.180 nan 0.000 0.667 149 D N -0.535 120.029 120.400 0.273 0.000 3.068 149 D HA -0.193 4.446 4.640 -0.002 0.000 0.218 149 D C -0.611 175.762 176.300 0.122 0.000 1.145 149 D CA 0.759 54.857 54.000 0.162 0.000 0.896 149 D CB -1.715 39.192 40.800 0.179 0.000 1.105 149 D HN 0.129 nan 8.370 nan 0.000 0.423 150 L N 0.791 122.082 121.223 0.113 0.000 2.334 150 L HA 0.417 4.755 4.340 -0.002 0.000 0.276 150 L C 1.493 178.390 176.870 0.046 0.000 1.014 150 L CA -0.680 54.210 54.840 0.083 0.000 0.815 150 L CB 1.786 43.905 42.059 0.100 0.000 1.268 150 L HN -0.037 nan 8.230 nan 0.000 0.428 151 T N -1.415 113.159 114.554 0.033 0.000 2.754 151 T HA 0.224 4.573 4.350 -0.002 0.000 0.286 151 T C -2.012 172.697 174.700 0.015 0.000 0.997 151 T CA -1.407 60.702 62.100 0.016 0.000 0.982 151 T CB 1.096 69.971 68.868 0.012 0.000 1.027 151 T HN 0.326 nan 8.240 nan 0.000 0.529 152 P HA 0.018 nan 4.420 nan 0.000 0.217 152 P C 1.060 178.364 177.300 0.006 0.000 1.151 152 P CA 0.757 63.859 63.100 0.003 0.000 0.828 152 P CB 0.014 31.711 31.700 -0.005 0.000 0.788 153 D N -0.837 119.566 120.400 0.005 0.000 2.178 153 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 153 D C 2.025 178.330 176.300 0.009 0.000 0.974 153 D CA 1.055 55.057 54.000 0.004 0.000 0.841 153 D CB -0.332 40.469 40.800 0.001 0.000 0.953 153 D HN 0.279 nan 8.370 nan 0.000 0.478 154 Q N 0.259 120.069 119.800 0.016 0.000 2.079 154 Q HA -0.025 4.314 4.340 -0.002 0.000 0.200 154 Q C 2.205 178.227 176.000 0.037 0.000 0.974 154 Q CA 1.336 57.154 55.803 0.026 0.000 0.840 154 Q CB -0.059 28.701 28.738 0.037 0.000 0.898 154 Q HN 0.197 nan 8.270 nan 0.000 0.430 155 A N 0.966 123.812 122.820 0.042 0.000 1.933 155 A HA -0.097 4.221 4.320 -0.002 0.000 0.218 155 A C 2.250 179.859 177.584 0.041 0.000 1.175 155 A CA 1.543 53.612 52.037 0.054 0.000 0.628 155 A CB -0.697 18.329 19.000 0.045 0.000 0.814 155 A HN 0.390 nan 8.150 nan 0.000 0.444 156 A N -0.187 122.646 122.820 0.022 0.000 1.929 156 A HA -0.116 4.202 4.320 -0.002 0.000 0.216 156 A C 1.746 179.335 177.584 0.007 0.000 1.176 156 A CA 1.733 53.779 52.037 0.014 0.000 0.628 156 A CB -0.465 18.538 19.000 0.005 0.000 0.816 156 A HN 0.423 nan 8.150 nan 0.000 0.444 157 D N -0.547 119.853 120.400 -0.000 0.000 2.144 157 D HA -0.135 4.504 4.640 -0.002 0.000 0.200 157 D C 1.879 178.152 176.300 -0.045 0.000 0.978 157 D CA 1.397 55.383 54.000 -0.023 0.000 0.833 157 D CB -0.253 40.533 40.800 -0.022 0.000 0.961 157 D HN 0.708 nan 8.370 nan 0.000 0.470 158 E N -0.111 120.083 120.200 -0.010 0.000 2.047 158 E HA -0.159 4.189 4.350 -0.002 0.000 0.191 158 E C 2.093 178.692 176.600 -0.001 0.000 0.987 158 E CA 0.401 56.788 56.400 -0.023 0.000 0.799 158 E CB -0.049 29.719 29.700 0.112 0.000 0.752 158 E HN 0.060 nan 8.360 nan 0.000 0.449 159 L N 1.009 122.284 121.223 0.088 0.000 2.012 159 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 159 L C 2.270 179.185 176.870 0.074 0.000 1.073 159 L CA 2.353 57.271 54.840 0.129 0.000 0.748 159 L CB -0.843 41.262 42.059 0.076 0.000 0.891 159 L HN 0.168 nan 8.230 nan 0.000 0.431 160 A N -0.596 122.231 122.820 0.012 0.000 1.940 160 A HA -0.102 4.216 4.320 -0.002 0.000 0.219 160 A C 2.340 179.898 177.584 -0.044 0.000 1.176 160 A CA 1.632 53.666 52.037 -0.006 0.000 0.631 160 A CB -1.600 17.389 19.000 -0.019 0.000 0.814 160 A HN 0.563 nan 8.150 nan 0.000 0.446 161 G N -1.488 107.225 108.800 -0.146 0.000 2.418 161 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.217 161 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.217 161 G C 1.410 176.147 174.900 -0.270 0.000 1.158 161 G CA 0.896 45.825 45.100 -0.285 0.000 0.771 161 G HN 0.699 nan 8.290 nan 0.000 0.545 162 W N 0.220 121.559 121.300 0.066 0.000 2.388 162 W HA 0.016 4.674 4.660 -0.003 0.000 0.294 162 W C 2.623 179.261 176.519 0.198 0.000 1.212 162 W CA 0.250 57.675 57.345 0.133 0.000 1.271 162 W CB -0.370 29.086 29.460 -0.007 0.000 1.126 162 W HN -0.001 nan 8.180 nan 0.000 0.535 163 V N 0.545 120.622 119.914 0.271 0.000 2.343 163 V HA -0.318 3.800 4.120 -0.002 0.000 0.247 163 V C 2.223 178.384 176.094 0.113 0.000 1.051 163 V CA 2.299 64.710 62.300 0.185 0.000 1.036 163 V CB -0.862 31.024 31.823 0.104 0.000 0.654 163 V HN 0.095 nan 8.190 nan 0.000 0.451 164 E N 0.217 120.451 120.200 0.058 0.000 2.118 164 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 164 E C 2.167 178.778 176.600 0.020 0.000 0.992 164 E CA 1.368 57.775 56.400 0.013 0.000 0.804 164 E CB -0.277 29.404 29.700 -0.032 0.000 0.741 164 E HN 0.520 nan 8.360 nan 0.000 0.458 165 Q N -1.064 118.782 119.800 0.076 0.000 2.369 165 Q HA 0.066 4.405 4.340 -0.002 0.000 0.206 165 Q C 1.259 177.251 176.000 -0.014 0.000 0.963 165 Q CA 1.193 57.043 55.803 0.080 0.000 0.894 165 Q CB 0.459 29.352 28.738 0.259 0.000 0.965 165 Q HN 0.476 nan 8.270 nan 0.000 0.475 166 G N -0.607 108.197 108.800 0.007 0.000 2.205 166 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.180 166 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.180 166 G C -0.223 174.589 174.900 -0.146 0.000 1.004 166 G CA -0.574 44.461 45.100 -0.108 0.000 0.670 166 G HN 0.186 nan 8.290 nan 0.000 0.496 167 F N 1.578 121.548 119.950 0.033 0.000 2.459 167 F HA 0.466 4.991 4.527 -0.002 0.000 0.346 167 F C 1.924 177.731 175.800 0.013 0.000 1.128 167 F CA 1.099 59.110 58.000 0.019 0.000 1.268 167 F CB 1.445 40.485 39.000 0.068 0.000 1.161 167 F HN 0.067 nan 8.300 nan 0.000 0.583 168 T N -0.759 113.909 114.554 0.190 0.000 3.092 168 T HA 0.706 5.055 4.350 -0.002 0.000 0.258 168 T C -0.029 174.698 174.700 0.046 0.000 1.031 168 T CA 0.158 62.307 62.100 0.081 0.000 0.925 168 T CB -0.234 68.648 68.868 0.024 0.000 1.036 168 T HN 0.728 nan 8.240 nan 0.000 0.544 169 A N 0.077 122.949 122.820 0.086 0.000 2.608 169 A HA 0.919 5.237 4.320 -0.002 0.000 0.292 169 A C -1.207 176.361 177.584 -0.028 0.000 1.066 169 A CA -0.559 51.455 52.037 -0.038 0.000 0.676 169 A CB 1.035 19.951 19.000 -0.139 0.000 1.277 169 A HN 1.155 nan 8.150 nan 0.000 0.413 170 A N 0.553 123.300 122.820 -0.122 0.000 2.610 170 A HA 0.835 5.153 4.320 -0.002 0.000 0.291 170 A C -1.042 176.418 177.584 -0.207 0.000 1.086 170 A CA -0.384 51.577 52.037 -0.127 0.000 0.677 170 A CB 1.342 20.297 19.000 -0.075 0.000 1.278 170 A HN 1.097 nan 8.150 nan 0.000 0.414 171 K N 0.377 120.683 120.400 -0.158 0.000 2.324 171 K HA 0.684 5.003 4.320 -0.002 0.000 0.253 171 K C -1.733 174.779 176.600 -0.147 0.000 0.932 171 K CA -0.630 55.534 56.287 -0.206 0.000 0.799 171 K CB 1.638 34.037 32.500 -0.169 0.000 1.154 171 K HN 0.673 nan 8.250 nan 0.000 0.425 172 L N 3.700 124.853 121.223 -0.117 0.000 2.307 172 L HA 0.433 4.771 4.340 -0.002 0.000 0.284 172 L C -0.972 175.859 176.870 -0.065 0.000 1.023 172 L CA -0.280 54.512 54.840 -0.080 0.000 0.810 172 L CB 1.077 43.118 42.059 -0.031 0.000 1.231 172 L HN 0.492 nan 8.230 nan 0.000 0.423 173 K N 4.789 125.128 120.400 -0.102 0.000 2.249 173 K HA 0.548 4.866 4.320 -0.002 0.000 0.280 173 K C -0.408 176.387 176.600 0.326 0.000 1.033 173 K CA -0.236 56.051 56.287 -0.000 0.000 0.946 173 K CB 1.581 33.928 32.500 -0.255 0.000 1.005 173 K HN 0.581 nan 8.250 nan 0.000 0.469 174 V N -2.333 117.826 119.914 0.410 0.000 3.156 174 V HA 0.899 5.018 4.120 -0.002 0.000 0.310 174 V C 0.647 176.986 176.094 0.409 0.000 1.234 174 V CA 0.049 62.541 62.300 0.319 0.000 1.065 174 V CB 1.554 33.461 31.823 0.138 0.000 1.088 174 V HN 0.824 nan 8.190 nan 0.000 0.451 175 G N 0.321 109.151 108.800 0.050 0.000 2.380 175 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.197 175 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.197 175 G C 1.031 175.805 174.900 -0.210 0.000 1.001 175 G CA 0.621 45.758 45.100 0.062 0.000 0.668 175 G HN 1.001 nan 8.290 nan 0.000 0.483 176 R N 1.080 121.159 120.500 -0.702 0.000 2.090 176 R HA 0.537 4.875 4.340 -0.002 0.000 0.219 176 R C 1.021 177.041 176.300 -0.466 0.000 1.100 176 R CA 1.478 57.093 56.100 -0.808 0.000 0.991 176 R CB 0.060 29.423 30.300 -1.561 0.000 0.893 176 R HN 0.807 nan 8.270 nan 0.000 0.443 177 A N 1.315 123.879 122.820 -0.428 0.000 2.763 177 A HA 0.417 4.736 4.320 -0.002 0.000 0.325 177 A C -2.340 175.134 177.584 -0.184 0.000 1.209 177 A CA -1.393 50.489 52.037 -0.258 0.000 0.764 177 A CB 1.543 20.393 19.000 -0.251 0.000 1.120 177 A HN 0.093 nan 8.150 nan 0.000 0.463 178 P HA -0.145 nan 4.420 nan 0.000 0.218 178 P C 1.598 178.852 177.300 -0.076 0.000 1.148 178 P CA 1.098 64.146 63.100 -0.087 0.000 0.822 178 P CB 0.198 31.868 31.700 -0.049 0.000 0.784 179 R N -0.235 120.222 120.500 -0.071 0.000 2.115 179 R HA -0.054 4.285 4.340 -0.002 0.000 0.230 179 R C 2.054 178.317 176.300 -0.060 0.000 1.111 179 R CA 1.154 57.219 56.100 -0.057 0.000 0.976 179 R CB -0.305 29.966 30.300 -0.048 0.000 0.870 179 R HN 0.300 nan 8.270 nan 0.000 0.445 180 K N 0.348 120.701 120.400 -0.078 0.000 2.103 180 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 180 K C 1.525 178.084 176.600 -0.068 0.000 1.052 180 K CA 1.120 57.363 56.287 -0.073 0.000 0.945 180 K CB 0.026 32.470 32.500 -0.093 0.000 0.722 180 K HN 0.109 nan 8.250 nan 0.000 0.443 181 D N 1.142 121.490 120.400 -0.086 0.000 2.123 181 D HA -0.162 4.476 4.640 -0.002 0.000 0.196 181 D C 1.862 178.128 176.300 -0.056 0.000 0.992 181 D CA 1.337 55.298 54.000 -0.065 0.000 0.833 181 D CB -0.143 40.615 40.800 -0.071 0.000 0.954 181 D HN 0.196 nan 8.370 nan 0.000 0.455 182 A N 1.240 124.024 122.820 -0.061 0.000 1.877 182 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 182 A C 2.364 179.921 177.584 -0.045 0.000 1.186 182 A CA 2.242 54.244 52.037 -0.058 0.000 0.620 182 A CB -0.740 18.227 19.000 -0.054 0.000 0.822 182 A HN 0.240 nan 8.150 nan 0.000 0.443 183 A N 0.187 122.984 122.820 -0.039 0.000 1.933 183 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 183 A C 1.904 179.474 177.584 -0.024 0.000 1.175 183 A CA 1.913 53.932 52.037 -0.030 0.000 0.628 183 A CB -0.651 18.332 19.000 -0.028 0.000 0.814 183 A HN 0.550 nan 8.150 nan 0.000 0.444 184 N N 0.265 118.951 118.700 -0.023 0.000 2.084 184 N HA -0.103 4.636 4.740 -0.002 0.000 0.190 184 N C 1.622 177.122 175.510 -0.016 0.000 1.030 184 N CA 1.470 54.513 53.050 -0.012 0.000 0.849 184 N CB -0.572 37.914 38.487 -0.003 0.000 1.012 184 N HN 0.503 nan 8.380 nan 0.000 0.423 185 L N 0.701 121.907 121.223 -0.029 0.000 2.046 185 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 185 L C 2.448 179.299 176.870 -0.031 0.000 1.077 185 L CA 1.128 55.946 54.840 -0.037 0.000 0.747 185 L CB -0.259 41.766 42.059 -0.057 0.000 0.896 185 L HN 0.148 nan 8.230 nan 0.000 0.432 186 R N -0.236 120.246 120.500 -0.030 0.000 2.081 186 R HA -0.152 4.186 4.340 -0.002 0.000 0.235 186 R C 2.414 178.703 176.300 -0.018 0.000 1.131 186 R CA 1.389 57.474 56.100 -0.025 0.000 0.960 186 R CB -0.487 29.799 30.300 -0.024 0.000 0.856 186 R HN 0.372 nan 8.270 nan 0.000 0.436 187 A N 0.818 123.629 122.820 -0.015 0.000 1.930 187 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 187 A C 2.146 179.726 177.584 -0.007 0.000 1.175 187 A CA 1.248 53.280 52.037 -0.009 0.000 0.627 187 A CB -0.346 18.650 19.000 -0.006 0.000 0.815 187 A HN 0.183 nan 8.150 nan 0.000 0.443 188 M N -1.409 118.187 119.600 -0.007 0.000 2.086 188 M HA -0.135 4.344 4.480 -0.002 0.000 0.261 188 M C 2.328 178.623 176.300 -0.007 0.000 1.067 188 M CA 1.928 57.226 55.300 -0.003 0.000 1.116 188 M CB -0.202 32.396 32.600 -0.004 0.000 1.348 188 M HN 0.376 nan 8.290 nan 0.000 0.407 189 R N 0.571 121.063 120.500 -0.014 0.000 2.092 189 R HA -0.130 4.209 4.340 -0.002 0.000 0.231 189 R C 1.964 178.259 176.300 -0.009 0.000 1.119 189 R CA 1.747 57.838 56.100 -0.014 0.000 0.970 189 R CB -0.602 29.687 30.300 -0.019 0.000 0.864 189 R HN 0.460 nan 8.270 nan 0.000 0.440 190 Q N -0.374 119.421 119.800 -0.009 0.000 2.124 190 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 190 Q C 1.952 177.949 176.000 -0.006 0.000 0.977 190 Q CA 1.859 57.657 55.803 -0.008 0.000 0.850 190 Q CB -0.076 28.657 28.738 -0.008 0.000 0.901 190 Q HN 0.201 nan 8.270 nan 0.000 0.429 191 R N -0.131 120.367 120.500 -0.004 0.000 2.073 191 R HA -0.101 4.237 4.340 -0.002 0.000 0.229 191 R C 1.954 178.253 176.300 -0.001 0.000 1.120 191 R CA 1.883 57.981 56.100 -0.003 0.000 0.967 191 R CB -0.379 29.920 30.300 -0.002 0.000 0.862 191 R HN 0.295 nan 8.270 nan 0.000 0.436 192 V N -2.762 117.152 119.914 0.001 0.000 3.471 192 V HA 0.463 4.582 4.120 -0.002 0.000 0.258 192 V C 1.118 177.213 176.094 0.002 0.000 1.192 192 V CA 0.427 62.729 62.300 0.004 0.000 1.116 192 V CB -0.547 31.282 31.823 0.009 0.000 0.792 192 V HN 0.586 nan 8.190 nan 0.000 0.459 193 G N 0.406 109.205 108.800 -0.001 0.000 2.632 193 G HA2 0.055 4.014 3.960 -0.002 0.000 0.224 193 G HA3 0.055 4.014 3.960 -0.002 0.000 0.224 193 G C 0.707 175.607 174.900 -0.001 0.000 1.341 193 G CA 0.040 45.139 45.100 -0.001 0.000 0.880 193 G HN 1.429 nan 8.290 nan 0.000 0.566 194 A N -1.476 121.345 122.820 0.001 0.000 2.132 194 A HA 0.320 4.639 4.320 -0.002 0.000 0.213 194 A C 1.747 179.334 177.584 0.006 0.000 1.154 194 A CA 1.859 53.898 52.037 0.004 0.000 0.753 194 A CB -0.037 18.967 19.000 0.006 0.000 0.826 194 A HN 0.575 nan 8.150 nan 0.000 0.469 195 D N -0.377 120.026 120.400 0.004 0.000 2.333 195 D HA 0.085 4.724 4.640 -0.002 0.000 0.208 195 D C 0.161 176.459 176.300 -0.003 0.000 0.984 195 D CA 0.466 54.469 54.000 0.005 0.000 0.873 195 D CB 0.356 41.160 40.800 0.005 0.000 0.935 195 D HN 0.154 nan 8.370 nan 0.000 0.521 196 V N 2.686 122.596 119.914 -0.005 0.000 2.498 196 V HA 0.039 4.158 4.120 -0.002 0.000 0.279 196 V C 0.544 176.613 176.094 -0.041 0.000 1.048 196 V CA -0.474 61.817 62.300 -0.015 0.000 0.967 196 V CB 1.679 33.503 31.823 0.001 0.000 0.988 196 V HN -0.067 nan 8.190 nan 0.000 0.473 197 E N 4.732 124.879 120.200 -0.088 0.000 2.313 197 E HA 0.423 4.772 4.350 -0.002 0.000 0.276 197 E C -0.637 175.858 176.600 -0.174 0.000 1.031 197 E CA -0.098 56.216 56.400 -0.145 0.000 0.857 197 E CB 1.859 31.376 29.700 -0.306 0.000 1.040 197 E HN 0.480 nan 8.360 nan 0.000 0.408 198 I N 3.944 124.426 120.570 -0.145 0.000 2.389 198 I HA 0.183 4.352 4.170 -0.002 0.000 0.288 198 I C -0.661 175.323 176.117 -0.222 0.000 0.999 198 I CA -0.790 60.413 61.300 -0.162 0.000 1.129 198 I CB 0.901 38.846 38.000 -0.093 0.000 1.288 198 I HN 0.137 nan 8.210 nan 0.000 0.444 199 L N 7.145 128.155 121.223 -0.355 0.000 2.334 199 L HA 0.656 4.994 4.340 -0.002 0.000 0.272 199 L C -0.253 176.497 176.870 -0.201 0.000 1.020 199 L CA -0.744 53.818 54.840 -0.464 0.000 0.812 199 L CB 1.934 43.385 42.059 -1.015 0.000 1.264 199 L HN 0.212 nan 8.230 nan 0.000 0.439 200 V N 0.654 120.574 119.914 0.009 0.000 2.789 200 V HA 0.574 4.692 4.120 -0.002 0.000 0.311 200 V C -1.421 174.833 176.094 0.266 0.000 1.073 200 V CA -0.596 61.753 62.300 0.082 0.000 0.921 200 V CB 2.230 34.049 31.823 -0.007 0.000 1.009 200 V HN 0.750 nan 8.190 nan 0.000 0.426 201 D N 2.740 123.259 120.400 0.198 0.000 2.686 201 D HA 0.606 5.245 4.640 -0.002 0.000 0.249 201 D C 0.156 176.572 176.300 0.193 0.000 1.260 201 D CA -0.128 53.994 54.000 0.204 0.000 0.910 201 D CB 2.273 43.134 40.800 0.101 0.000 1.323 201 D HN 0.580 nan 8.370 nan 0.000 0.561 202 A N 3.696 126.653 122.820 0.228 0.000 2.308 202 A HA 0.152 4.471 4.320 -0.002 0.000 0.217 202 A C 0.823 178.505 177.584 0.162 0.000 1.216 202 A CA -0.203 51.980 52.037 0.242 0.000 0.864 202 A CB -0.359 18.803 19.000 0.270 0.000 0.902 202 A HN 0.706 nan 8.150 nan 0.000 0.499 203 N N 0.686 119.430 118.700 0.073 0.000 2.707 203 N HA -0.252 4.486 4.740 -0.002 0.000 0.253 203 N C -0.329 175.213 175.510 0.053 0.000 0.998 203 N CA 1.331 54.396 53.050 0.025 0.000 0.751 203 N CB -1.136 37.343 38.487 -0.012 0.000 0.920 203 N HN 0.799 nan 8.380 nan 0.000 0.539 204 Q N -3.890 115.933 119.800 0.038 0.000 2.460 204 Q HA -0.212 4.126 4.340 -0.002 0.000 0.248 204 Q C 0.446 176.489 176.000 0.072 0.000 0.847 204 Q CA 1.165 56.990 55.803 0.038 0.000 1.214 204 Q CB -1.909 26.852 28.738 0.039 0.000 1.523 204 Q HN 0.418 nan 8.270 nan 0.000 0.602 205 S N -0.302 115.468 115.700 0.116 0.000 2.558 205 S HA 0.181 4.650 4.470 -0.002 0.000 0.217 205 S C 0.657 175.321 174.600 0.106 0.000 0.975 205 S CA 0.249 58.544 58.200 0.157 0.000 0.912 205 S CB 0.266 63.624 63.200 0.263 0.000 0.776 205 S HN 0.245 nan 8.310 nan 0.000 0.526 206 L N 0.343 121.607 121.223 0.069 0.000 2.322 206 L HA 0.638 4.977 4.340 -0.002 0.000 0.269 206 L C 0.846 177.727 176.870 0.018 0.000 1.012 206 L CA -0.998 53.873 54.840 0.050 0.000 0.815 206 L CB 1.115 43.216 42.059 0.069 0.000 1.295 206 L HN 0.115 nan 8.230 nan 0.000 0.438 207 G N -0.049 108.769 108.800 0.030 0.000 2.557 207 G HA2 0.319 4.278 3.960 -0.002 0.000 0.292 207 G HA3 0.319 4.278 3.960 -0.002 0.000 0.292 207 G C 0.537 175.417 174.900 -0.033 0.000 1.237 207 G CA -0.462 44.647 45.100 0.015 0.000 0.978 207 G HN 0.678 nan 8.290 nan 0.000 0.498 208 R N -1.358 119.088 120.500 -0.091 0.000 2.081 208 R HA -0.057 4.281 4.340 -0.002 0.000 0.235 208 R C 2.173 178.296 176.300 -0.295 0.000 1.131 208 R CA 1.400 57.359 56.100 -0.236 0.000 0.960 208 R CB -0.239 29.846 30.300 -0.358 0.000 0.856 208 R HN 0.612 nan 8.270 nan 0.000 0.436 209 H N 0.183 119.258 119.070 0.008 0.000 2.395 209 H HA -0.024 4.530 4.556 -0.002 0.000 0.299 209 H C 1.299 176.642 175.328 0.026 0.000 1.070 209 H CA 0.993 57.050 56.048 0.016 0.000 1.356 209 H CB 0.049 29.818 29.762 0.012 0.000 1.401 209 H HN 0.210 nan 8.280 nan 0.000 0.524 210 D N 0.803 121.272 120.400 0.114 0.000 2.219 210 D HA -0.036 4.603 4.640 -0.002 0.000 0.205 210 D C 2.155 178.511 176.300 0.094 0.000 0.970 210 D CA 0.754 54.805 54.000 0.085 0.000 0.851 210 D CB -0.031 40.812 40.800 0.071 0.000 0.943 210 D HN 0.317 nan 8.370 nan 0.000 0.488 211 A N 0.493 123.362 122.820 0.082 0.000 1.929 211 A HA -0.045 4.273 4.320 -0.002 0.000 0.216 211 A C 2.326 180.019 177.584 0.182 0.000 1.176 211 A CA 0.524 52.668 52.037 0.178 0.000 0.628 211 A CB -0.581 18.423 19.000 0.007 0.000 0.816 211 A HN 0.163 nan 8.150 nan 0.000 0.444 212 L N -0.617 120.642 121.223 0.061 0.000 2.046 212 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 212 L C 3.081 179.986 176.870 0.058 0.000 1.077 212 L CA 1.177 56.048 54.840 0.052 0.000 0.747 212 L CB -0.474 41.587 42.059 0.004 0.000 0.896 212 L HN 0.428 nan 8.230 nan 0.000 0.432 213 A N -0.535 122.318 122.820 0.056 0.000 1.898 213 A HA -0.263 4.055 4.320 -0.002 0.000 0.216 213 A C 2.249 179.837 177.584 0.006 0.000 1.181 213 A CA 1.932 53.989 52.037 0.032 0.000 0.620 213 A CB -0.489 18.532 19.000 0.036 0.000 0.819 213 A HN 0.388 nan 8.150 nan 0.000 0.442 214 M N -0.673 118.939 119.600 0.020 0.000 2.117 214 M HA -0.092 4.387 4.480 -0.002 0.000 0.262 214 M C 1.846 178.040 176.300 -0.177 0.000 1.065 214 M CA 1.745 56.998 55.300 -0.078 0.000 1.114 214 M CB -0.449 32.114 32.600 -0.060 0.000 1.361 214 M HN 0.339 nan 8.290 nan 0.000 0.408 215 L N 0.159 121.346 121.223 -0.059 0.000 2.079 215 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 215 L C 2.192 179.026 176.870 -0.059 0.000 1.081 215 L CA 1.883 56.685 54.840 -0.063 0.000 0.752 215 L CB -0.619 41.518 42.059 0.131 0.000 0.896 215 L HN 0.308 nan 8.230 nan 0.000 0.433 216 R N -0.688 119.794 120.500 -0.030 0.000 2.091 216 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 216 R C 2.124 178.395 176.300 -0.049 0.000 1.136 216 R CA 1.609 57.693 56.100 -0.027 0.000 0.959 216 R CB -0.416 29.877 30.300 -0.012 0.000 0.856 216 R HN 0.342 nan 8.270 nan 0.000 0.437 217 I N 0.513 121.039 120.570 -0.072 0.000 2.315 217 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 217 I C 1.998 178.053 176.117 -0.102 0.000 1.117 217 I CA 1.097 62.349 61.300 -0.080 0.000 1.404 217 I CB -0.787 37.157 38.000 -0.093 0.000 1.071 217 I HN 0.120 nan 8.210 nan 0.000 0.419 218 L N 0.723 121.852 121.223 -0.157 0.000 2.093 218 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 218 L C 2.296 179.113 176.870 -0.089 0.000 1.085 218 L CA 1.673 56.417 54.840 -0.160 0.000 0.755 218 L CB -1.192 40.708 42.059 -0.266 0.000 0.904 218 L HN 0.227 nan 8.230 nan 0.000 0.435 219 D N -0.395 119.966 120.400 -0.065 0.000 2.117 219 D HA -0.230 4.409 4.640 -0.002 0.000 0.197 219 D C 2.104 178.387 176.300 -0.028 0.000 0.987 219 D CA 0.998 54.978 54.000 -0.033 0.000 0.829 219 D CB 0.246 41.034 40.800 -0.020 0.000 0.961 219 D HN 0.249 nan 8.370 nan 0.000 0.460 220 E N 0.131 120.311 120.200 -0.033 0.000 2.110 220 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 220 E C 1.577 178.160 176.600 -0.027 0.000 0.988 220 E CA 1.517 57.901 56.400 -0.026 0.000 0.804 220 E CB -0.477 29.206 29.700 -0.028 0.000 0.745 220 E HN 0.247 nan 8.360 nan 0.000 0.458 221 A N -0.756 122.042 122.820 -0.038 0.000 2.251 221 A HA 0.381 4.699 4.320 -0.002 0.000 0.209 221 A C 1.577 179.144 177.584 -0.028 0.000 1.187 221 A CA 0.754 52.770 52.037 -0.036 0.000 0.823 221 A CB -0.635 18.336 19.000 -0.049 0.000 0.846 221 A HN 0.445 nan 8.150 nan 0.000 0.486 222 G N -1.163 107.624 108.800 -0.023 0.000 2.221 222 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.265 222 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.265 222 G C 0.244 175.142 174.900 -0.003 0.000 1.041 222 G CA 0.103 45.198 45.100 -0.008 0.000 0.807 222 G HN 0.570 nan 8.290 nan 0.000 0.502 223 C N -1.010 118.278 119.300 -0.020 0.000 2.652 223 C HA 0.362 4.821 4.460 -0.002 0.000 0.412 223 C C 1.859 176.868 174.990 0.033 0.000 1.294 223 C CA 0.369 59.378 59.018 -0.015 0.000 2.127 223 C CB 0.251 27.960 27.740 -0.051 0.000 2.691 223 C HN 0.483 nan 8.230 nan 0.000 0.615 224 Y N 1.168 121.399 120.300 -0.116 0.000 2.243 224 Y HA 0.136 4.684 4.550 -0.002 0.000 0.293 224 Y C 0.711 176.667 175.900 0.093 0.000 1.124 224 Y CA 1.736 59.785 58.100 -0.085 0.000 1.159 224 Y CB 0.201 38.497 38.460 -0.274 0.000 1.008 224 Y HN 0.857 nan 8.280 nan 0.000 0.527 225 W N -1.509 119.833 121.300 0.070 0.000 3.074 225 W HA 0.383 5.041 4.660 -0.002 0.000 0.332 225 W C -2.272 174.317 176.519 0.116 0.000 1.253 225 W CA -2.823 54.544 57.345 0.036 0.000 1.180 225 W CB -0.274 29.215 29.460 0.048 0.000 1.445 225 W HN -0.170 nan 8.180 nan 0.000 0.573 226 F N 3.079 123.229 119.950 0.333 0.000 2.434 226 F HA 0.384 4.910 4.527 -0.002 0.000 0.355 226 F C -0.093 175.764 175.800 0.095 0.000 1.115 226 F CA -0.825 57.287 58.000 0.187 0.000 1.010 226 F CB 0.946 39.996 39.000 0.083 0.000 1.234 226 F HN 0.613 nan 8.300 nan 0.000 0.439 227 E N 5.406 125.822 120.200 0.360 0.000 2.216 227 E HA 0.133 4.482 4.350 -0.002 0.000 0.279 227 E C -0.292 176.289 176.600 -0.032 0.000 0.997 227 E CA -0.331 56.070 56.400 0.001 0.000 0.817 227 E CB 0.943 30.674 29.700 0.051 0.000 1.096 227 E HN 0.710 nan 8.360 nan 0.000 0.393 228 E N 2.862 123.000 120.200 -0.104 0.000 2.149 228 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 228 E C -1.795 174.707 176.600 -0.164 0.000 1.384 228 E CA 0.113 56.469 56.400 -0.074 0.000 0.698 228 E CB -0.420 29.252 29.700 -0.047 0.000 1.086 228 E HN 0.541 nan 8.360 nan 0.000 0.338 229 P HA -0.090 nan 4.420 nan 0.000 0.221 229 P C 0.536 177.583 177.300 -0.421 0.000 1.150 229 P CA 1.181 63.804 63.100 -0.796 0.000 0.800 229 P CB 0.427 31.181 31.700 -1.576 0.000 0.787 230 L N -2.024 118.989 121.223 -0.350 0.000 2.322 230 L HA 0.382 4.721 4.340 -0.002 0.000 0.252 230 L C 0.468 177.341 176.870 0.005 0.000 1.055 230 L CA -1.324 53.394 54.840 -0.204 0.000 0.849 230 L CB 1.596 43.451 42.059 -0.341 0.000 1.446 230 L HN -0.310 nan 8.230 nan 0.000 0.416 231 S N 0.822 116.548 115.700 0.042 0.000 2.573 231 S HA 0.026 4.494 4.470 -0.002 0.000 0.297 231 S C 1.297 176.006 174.600 0.183 0.000 1.280 231 S CA -0.292 57.959 58.200 0.086 0.000 1.061 231 S CB 0.114 63.353 63.200 0.066 0.000 0.812 231 S HN 0.555 nan 8.310 nan 0.000 0.500 232 I N 1.250 121.891 120.570 0.119 0.000 2.850 232 I HA -0.057 4.112 4.170 -0.002 0.000 0.266 232 I C 0.906 177.091 176.117 0.114 0.000 1.257 232 I CA 1.226 62.585 61.300 0.097 0.000 1.465 232 I CB -0.322 37.666 38.000 -0.021 0.000 1.091 232 I HN 0.448 nan 8.210 nan 0.000 0.467 233 D N 1.093 121.545 120.400 0.086 0.000 2.347 233 D HA -0.056 4.583 4.640 -0.002 0.000 0.213 233 D C 0.348 176.669 176.300 0.035 0.000 0.985 233 D CA 0.851 54.881 54.000 0.050 0.000 0.879 233 D CB -0.047 40.778 40.800 0.041 0.000 0.919 233 D HN 0.421 nan 8.370 nan 0.000 0.526 234 D N 0.712 121.165 120.400 0.087 0.000 2.518 234 D HA 0.140 4.779 4.640 -0.002 0.000 0.230 234 D C 1.334 177.687 176.300 0.088 0.000 1.138 234 D CA -0.300 53.739 54.000 0.064 0.000 0.964 234 D CB -0.071 40.769 40.800 0.066 0.000 1.011 234 D HN -0.001 nan 8.370 nan 0.000 0.517 235 I N 1.202 121.689 120.570 -0.139 0.000 2.315 235 I HA -0.184 3.984 4.170 -0.002 0.000 0.248 235 I C 2.087 178.107 176.117 -0.162 0.000 1.117 235 I CA 0.716 61.769 61.300 -0.411 0.000 1.404 235 I CB 0.069 37.676 38.000 -0.655 0.000 1.071 235 I HN 0.300 nan 8.210 nan 0.000 0.419 236 E N 1.626 121.768 120.200 -0.096 0.000 2.153 236 E HA -0.160 4.188 4.350 -0.002 0.000 0.194 236 E C 2.140 178.726 176.600 -0.023 0.000 0.988 236 E CA 1.587 57.953 56.400 -0.056 0.000 0.811 236 E CB -0.487 29.186 29.700 -0.045 0.000 0.746 236 E HN 0.400 nan 8.360 nan 0.000 0.466 237 G N -0.183 108.610 108.800 -0.012 0.000 2.422 237 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.218 237 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.218 237 G C 1.443 176.294 174.900 -0.083 0.000 1.146 237 G CA 1.036 46.093 45.100 -0.072 0.000 0.769 237 G HN 0.383 nan 8.290 nan 0.000 0.547 238 H N -0.038 118.997 119.070 -0.058 0.000 2.353 238 H HA -0.031 4.524 4.556 -0.002 0.000 0.300 238 H C 2.669 177.987 175.328 -0.016 0.000 1.090 238 H CA 1.323 57.361 56.048 -0.018 0.000 1.327 238 H CB 0.032 29.855 29.762 0.100 0.000 1.383 238 H HN 0.288 nan 8.280 nan 0.000 0.508 239 R N 1.087 121.639 120.500 0.086 0.000 2.091 239 R HA -0.134 4.204 4.340 -0.002 0.000 0.238 239 R C 2.350 178.661 176.300 0.019 0.000 1.136 239 R CA 1.282 57.404 56.100 0.037 0.000 0.959 239 R CB -0.245 30.055 30.300 -0.000 0.000 0.856 239 R HN 0.239 nan 8.270 nan 0.000 0.437 240 I N 0.828 121.395 120.570 -0.005 0.000 2.226 240 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 240 I C 2.226 178.336 176.117 -0.012 0.000 1.100 240 I CA 1.207 62.495 61.300 -0.020 0.000 1.374 240 I CB -0.165 37.804 38.000 -0.051 0.000 1.057 240 I HN 0.242 nan 8.210 nan 0.000 0.413 241 L N 0.031 121.241 121.223 -0.021 0.000 2.056 241 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 241 L C 2.731 179.624 176.870 0.039 0.000 1.078 241 L CA 1.273 56.116 54.840 0.005 0.000 0.749 241 L CB -0.557 41.489 42.059 -0.023 0.000 0.901 241 L HN 0.202 nan 8.230 nan 0.000 0.433 242 R N 0.466 120.994 120.500 0.046 0.000 2.115 242 R HA -0.109 4.229 4.340 -0.002 0.000 0.230 242 R C 2.153 178.476 176.300 0.039 0.000 1.111 242 R CA 1.133 57.265 56.100 0.054 0.000 0.976 242 R CB -0.145 30.195 30.300 0.066 0.000 0.870 242 R HN 0.321 nan 8.270 nan 0.000 0.445 243 A N 0.277 123.115 122.820 0.030 0.000 2.209 243 A HA -0.077 4.242 4.320 -0.002 0.000 0.212 243 A C 1.578 179.175 177.584 0.021 0.000 1.158 243 A CA 0.624 52.674 52.037 0.022 0.000 0.742 243 A CB -0.097 18.912 19.000 0.015 0.000 0.790 243 A HN 0.305 nan 8.150 nan 0.000 0.472 244 Q N -0.981 118.834 119.800 0.025 0.000 2.364 244 Q HA 0.022 4.361 4.340 -0.002 0.000 0.207 244 Q C 1.416 177.430 176.000 0.023 0.000 0.970 244 Q CA 0.861 56.678 55.803 0.024 0.000 0.888 244 Q CB -0.661 28.095 28.738 0.030 0.000 0.951 244 Q HN 1.023 nan 8.270 nan 0.000 0.469 245 G N 1.665 110.480 108.800 0.026 0.000 2.176 245 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.252 245 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.252 245 G C 0.378 175.290 174.900 0.020 0.000 1.024 245 G CA 0.682 45.795 45.100 0.022 0.000 0.755 245 G HN 0.502 nan 8.290 nan 0.000 0.507 246 T N -2.554 112.014 114.554 0.025 0.000 2.847 246 T HA 0.633 4.982 4.350 -0.002 0.000 0.279 246 T C -0.902 173.807 174.700 0.015 0.000 0.984 246 T CA -0.848 61.264 62.100 0.019 0.000 0.988 246 T CB 1.808 70.690 68.868 0.023 0.000 1.040 246 T HN -0.079 nan 8.240 nan 0.000 0.528 247 P HA 0.233 nan 4.420 nan 0.000 0.245 247 P C -0.484 176.803 177.300 -0.022 0.000 1.212 247 P CA -0.092 63.004 63.100 -0.007 0.000 0.774 247 P CB 0.037 31.733 31.700 -0.006 0.000 0.999 248 V N 1.357 121.273 119.914 0.003 0.000 2.406 248 V HA 0.170 4.288 4.120 -0.002 0.000 0.272 248 V C 0.894 177.017 176.094 0.049 0.000 1.043 248 V CA -0.585 61.727 62.300 0.020 0.000 0.915 248 V CB 0.675 32.526 31.823 0.047 0.000 0.988 248 V HN 0.040 nan 8.190 nan 0.000 0.466 249 R N 4.504 125.023 120.500 0.032 0.000 2.543 249 R HA 0.349 4.688 4.340 -0.002 0.000 0.277 249 R C -0.513 175.858 176.300 0.118 0.000 1.074 249 R CA -0.436 55.696 56.100 0.053 0.000 1.076 249 R CB 0.475 30.786 30.300 0.019 0.000 0.993 249 R HN 0.462 nan 8.270 nan 0.000 0.459 250 I N 2.265 122.878 120.570 0.072 0.000 2.325 250 I HA 0.300 4.468 4.170 -0.002 0.000 0.291 250 I C 0.266 176.353 176.117 -0.051 0.000 1.019 250 I CA -0.342 60.992 61.300 0.057 0.000 1.302 250 I CB 0.878 38.928 38.000 0.084 0.000 1.401 250 I HN 0.663 nan 8.210 nan 0.000 0.485 251 A N 4.769 127.489 122.820 -0.166 0.000 2.355 251 A HA 0.854 5.173 4.320 -0.002 0.000 0.317 251 A C -0.215 177.176 177.584 -0.321 0.000 1.094 251 A CA -0.477 51.323 52.037 -0.394 0.000 0.764 251 A CB 1.944 20.352 19.000 -0.987 0.000 1.230 251 A HN 0.672 nan 8.150 nan 0.000 0.448 252 T N -0.410 113.951 114.554 -0.321 0.000 2.802 252 T HA 0.637 4.986 4.350 -0.002 0.000 0.311 252 T C 0.330 174.903 174.700 -0.211 0.000 1.405 252 T CA 0.668 62.588 62.100 -0.299 0.000 1.016 252 T CB 1.325 69.966 68.868 -0.378 0.000 1.352 252 T HN 2.186 nan 8.240 nan 0.000 0.498 253 G N 1.354 110.047 108.800 -0.179 0.000 3.509 253 G HA2 -0.081 3.877 3.960 -0.002 0.000 0.220 253 G HA3 -0.081 3.877 3.960 -0.002 0.000 0.220 253 G C 0.805 175.671 174.900 -0.057 0.000 0.951 253 G CA 0.906 46.030 45.100 0.040 0.000 0.844 253 G HN 0.867 nan 8.290 nan 0.000 0.568 254 E N 0.799 120.877 120.200 -0.203 0.000 2.209 254 E HA -0.094 4.255 4.350 -0.002 0.000 0.196 254 E C 1.278 177.644 176.600 -0.389 0.000 0.993 254 E CA 1.450 57.612 56.400 -0.397 0.000 0.819 254 E CB -0.306 28.925 29.700 -0.782 0.000 0.745 254 E HN 0.526 nan 8.360 nan 0.000 0.477 255 N N -0.024 118.484 118.700 -0.320 0.000 2.234 255 N HA 0.263 5.001 4.740 -0.002 0.000 0.227 255 N C -0.896 174.412 175.510 -0.337 0.000 1.151 255 N CA -0.316 52.566 53.050 -0.280 0.000 0.865 255 N CB 0.732 39.146 38.487 -0.122 0.000 1.066 255 N HN 0.037 nan 8.380 nan 0.000 0.515 256 L N 0.623 121.568 121.223 -0.465 0.000 2.334 256 L HA 0.486 4.825 4.340 -0.002 0.000 0.275 256 L C -1.028 175.549 176.870 -0.488 0.000 1.036 256 L CA -0.847 53.714 54.840 -0.464 0.000 0.807 256 L CB 0.906 42.482 42.059 -0.806 0.000 1.231 256 L HN 0.048 nan 8.230 nan 0.000 0.438 257 Y N 0.267 120.526 120.300 -0.069 0.000 2.442 257 Y HA 0.470 5.018 4.550 -0.002 0.000 0.344 257 Y C 0.365 176.334 175.900 0.115 0.000 0.976 257 Y CA -0.460 57.687 58.100 0.078 0.000 1.040 257 Y CB 2.247 40.724 38.460 0.029 0.000 1.228 257 Y HN 0.799 nan 8.280 nan 0.000 0.451 258 T N -0.911 113.847 114.554 0.341 0.000 0.541 258 T HA -0.235 4.114 4.350 -0.002 0.000 0.774 258 T C 0.789 175.646 174.700 0.261 0.000 0.992 258 T CA 0.538 62.790 62.100 0.253 0.000 4.077 258 T CB -0.138 68.861 68.868 0.218 0.000 2.303 258 T HN 1.044 nan 8.240 nan 0.000 0.398 259 R N 2.246 122.823 120.500 0.129 0.000 2.193 259 R HA -0.112 4.226 4.340 -0.002 0.000 0.229 259 R C 1.836 178.237 176.300 0.168 0.000 1.110 259 R CA 2.145 58.335 56.100 0.150 0.000 0.988 259 R CB -0.861 29.430 30.300 -0.015 0.000 0.871 259 R HN 0.811 nan 8.270 nan 0.000 0.458 260 N N 1.593 120.365 118.700 0.120 0.000 2.149 260 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 260 N C 1.919 177.472 175.510 0.071 0.000 1.019 260 N CA 1.597 54.709 53.050 0.104 0.000 0.857 260 N CB -0.173 38.393 38.487 0.130 0.000 0.997 260 N HN 0.385 nan 8.380 nan 0.000 0.426 261 A N 0.557 123.382 122.820 0.009 0.000 1.877 261 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 261 A C 1.722 179.185 177.584 -0.201 0.000 1.186 261 A CA 1.131 53.075 52.037 -0.155 0.000 0.620 261 A CB -0.859 17.910 19.000 -0.385 0.000 0.822 261 A HN 0.236 nan 8.150 nan 0.000 0.443 262 F N 0.156 120.126 119.950 0.035 0.000 2.234 262 F HA -0.102 4.423 4.527 -0.002 0.000 0.299 262 F C 2.182 178.020 175.800 0.064 0.000 1.087 262 F CA 1.308 59.320 58.000 0.019 0.000 1.340 262 F CB -0.599 38.373 39.000 -0.047 0.000 1.031 262 F HN 0.338 nan 8.300 nan 0.000 0.500 263 N N 0.351 119.159 118.700 0.179 0.000 2.188 263 N HA -0.179 4.559 4.740 -0.002 0.000 0.184 263 N C 1.419 176.982 175.510 0.088 0.000 1.018 263 N CA 1.610 54.730 53.050 0.117 0.000 0.858 263 N CB -0.249 38.289 38.487 0.085 0.000 0.989 263 N HN 0.030 nan 8.380 nan 0.000 0.426 264 D N -0.845 119.596 120.400 0.068 0.000 2.144 264 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 264 D C 1.438 177.720 176.300 -0.030 0.000 0.984 264 D CA 0.926 54.931 54.000 0.008 0.000 0.834 264 D CB -0.338 40.447 40.800 -0.025 0.000 0.955 264 D HN 0.397 nan 8.370 nan 0.000 0.465 265 Y N 0.879 121.129 120.300 -0.083 0.000 2.200 265 Y HA -0.073 4.475 4.550 -0.002 0.000 0.290 265 Y C 2.438 178.327 175.900 -0.019 0.000 1.137 265 Y CA 0.643 58.695 58.100 -0.079 0.000 1.163 265 Y CB -0.352 38.028 38.460 -0.133 0.000 0.988 265 Y HN -0.047 nan 8.280 nan 0.000 0.518 266 I N -0.348 120.324 120.570 0.170 0.000 2.163 266 I HA -0.360 3.809 4.170 -0.002 0.000 0.243 266 I C 2.374 178.531 176.117 0.066 0.000 1.085 266 I CA 1.446 62.815 61.300 0.114 0.000 1.347 266 I CB -0.412 37.654 38.000 0.110 0.000 1.044 266 I HN 0.135 nan 8.210 nan 0.000 0.408 267 R N 0.676 121.204 120.500 0.046 0.000 2.117 267 R HA -0.137 4.201 4.340 -0.002 0.000 0.243 267 R C 1.271 177.574 176.300 0.005 0.000 1.143 267 R CA 1.270 57.383 56.100 0.023 0.000 0.968 267 R CB -0.340 29.967 30.300 0.011 0.000 0.863 267 R HN 0.449 nan 8.270 nan 0.000 0.444 268 N N 0.746 119.436 118.700 -0.016 0.000 2.235 268 N HA -0.016 4.723 4.740 -0.002 0.000 0.209 268 N C -0.773 174.728 175.510 -0.014 0.000 1.122 268 N CA 0.250 53.278 53.050 -0.038 0.000 0.845 268 N CB 0.659 39.083 38.487 -0.106 0.000 1.004 268 N HN 0.061 nan 8.380 nan 0.000 0.499 269 D N 0.074 120.486 120.400 0.020 0.000 2.723 269 D HA -0.180 4.459 4.640 -0.002 0.000 0.236 269 D C 0.341 176.672 176.300 0.051 0.000 1.138 269 D CA 0.692 54.715 54.000 0.039 0.000 0.676 269 D CB -1.166 39.651 40.800 0.029 0.000 1.069 269 D HN 0.420 nan 8.370 nan 0.000 0.430 270 A N -0.150 122.714 122.820 0.073 0.000 2.508 270 A HA 0.516 4.835 4.320 -0.002 0.000 0.257 270 A C 0.635 178.351 177.584 0.220 0.000 1.226 270 A CA -0.160 51.943 52.037 0.110 0.000 0.947 270 A CB 0.836 19.820 19.000 -0.026 0.000 1.079 270 A HN 0.340 nan 8.150 nan 0.000 0.531 271 I N -1.377 119.293 120.570 0.167 0.000 2.752 271 I HA 0.341 4.509 4.170 -0.002 0.000 0.295 271 I C -0.940 175.221 176.117 0.074 0.000 1.219 271 I CA -0.578 60.796 61.300 0.124 0.000 1.030 271 I CB 2.019 40.090 38.000 0.119 0.000 1.259 271 I HN 0.027 nan 8.210 nan 0.000 0.423 272 D N 4.177 124.597 120.400 0.034 0.000 2.431 272 D HA 0.192 4.831 4.640 -0.002 0.000 0.227 272 D C -0.262 176.034 176.300 -0.007 0.000 1.030 272 D CA 1.004 55.019 54.000 0.025 0.000 0.897 272 D CB 1.224 42.036 40.800 0.020 0.000 1.058 272 D HN 0.152 nan 8.370 nan 0.000 0.500 273 V N 2.472 122.339 119.914 -0.080 0.000 2.443 273 V HA 0.243 4.362 4.120 -0.002 0.000 0.293 273 V C -0.585 175.387 176.094 -0.204 0.000 1.021 273 V CA -0.698 61.505 62.300 -0.162 0.000 0.848 273 V CB 1.938 33.577 31.823 -0.306 0.000 0.998 273 V HN -0.071 nan 8.190 nan 0.000 0.424 274 L N 4.871 126.013 121.223 -0.135 0.000 2.305 274 L HA 0.430 4.769 4.340 -0.002 0.000 0.281 274 L C 0.925 177.671 176.870 -0.206 0.000 1.085 274 L CA 0.707 55.479 54.840 -0.113 0.000 0.813 274 L CB 0.851 42.809 42.059 -0.169 0.000 1.157 274 L HN 0.633 nan 8.230 nan 0.000 0.436 275 Q N 2.534 122.231 119.800 -0.172 0.000 2.165 275 Q HA 0.387 4.726 4.340 -0.002 0.000 0.245 275 Q C 0.088 176.046 176.000 -0.069 0.000 0.841 275 Q CA -0.461 55.209 55.803 -0.221 0.000 1.078 275 Q CB 0.929 29.530 28.738 -0.229 0.000 1.169 275 Q HN 0.788 nan 8.270 nan 0.000 0.475 276 A N 1.717 124.467 122.820 -0.118 0.000 2.567 276 A HA -0.030 4.289 4.320 -0.002 0.000 0.240 276 A C -0.119 177.602 177.584 0.228 0.000 1.053 276 A CA 0.312 52.335 52.037 -0.023 0.000 0.755 276 A CB 0.124 18.861 19.000 -0.437 0.000 0.978 276 A HN 0.211 nan 8.150 nan 0.000 0.507 277 D N 2.415 122.917 120.400 0.171 0.000 2.233 277 D HA 0.486 5.124 4.640 -0.002 0.000 0.240 277 D C 1.098 177.529 176.300 0.218 0.000 1.074 277 D CA 0.281 54.414 54.000 0.221 0.000 0.838 277 D CB 1.503 42.453 40.800 0.248 0.000 1.124 277 D HN 0.478 nan 8.370 nan 0.000 0.475 278 A N 3.053 126.023 122.820 0.250 0.000 2.032 278 A HA -0.195 4.124 4.320 -0.002 0.000 0.221 278 A C 1.854 179.546 177.584 0.180 0.000 1.165 278 A CA 2.168 54.314 52.037 0.183 0.000 0.645 278 A CB -0.468 18.635 19.000 0.172 0.000 0.807 278 A HN 0.603 nan 8.150 nan 0.000 0.453 279 S N -1.948 113.867 115.700 0.192 0.000 2.575 279 S HA 0.186 4.654 4.470 -0.002 0.000 0.215 279 S C 1.451 176.190 174.600 0.230 0.000 0.966 279 S CA 0.394 58.712 58.200 0.196 0.000 0.911 279 S CB 0.069 63.375 63.200 0.178 0.000 0.780 279 S HN 0.656 nan 8.310 nan 0.000 0.514 280 R N 0.016 120.657 120.500 0.234 0.000 2.428 280 R HA 0.448 4.787 4.340 -0.002 0.000 0.193 280 R C 2.018 178.488 176.300 0.284 0.000 0.852 280 R CA 0.653 56.920 56.100 0.278 0.000 1.055 280 R CB -0.326 30.096 30.300 0.203 0.000 1.343 280 R HN 0.338 nan 8.270 nan 0.000 0.655 281 A N 0.358 123.292 122.820 0.189 0.000 2.238 281 A HA 0.332 4.651 4.320 -0.002 0.000 0.208 281 A C 1.228 178.999 177.584 0.311 0.000 1.177 281 A CA 1.132 53.297 52.037 0.215 0.000 0.804 281 A CB 0.131 19.223 19.000 0.153 0.000 0.823 281 A HN 0.485 nan 8.150 nan 0.000 0.482 282 G N -3.317 105.675 108.800 0.321 0.000 3.272 282 G HA2 0.484 4.443 3.960 -0.002 0.000 0.219 282 G HA3 0.484 4.443 3.960 -0.002 0.000 0.219 282 G C 0.751 175.945 174.900 0.491 0.000 0.952 282 G CA 0.513 45.900 45.100 0.477 0.000 0.833 282 G HN 2.058 nan 8.290 nan 0.000 0.608 283 G N -0.761 108.210 108.800 0.285 0.000 2.371 283 G HA2 0.162 4.120 3.960 -0.002 0.000 0.663 283 G HA3 0.162 4.120 3.960 -0.002 0.000 0.663 283 G C 0.704 175.671 174.900 0.112 0.000 1.311 283 G CA -0.171 45.079 45.100 0.250 0.000 0.985 283 G HN 0.680 nan 8.290 nan 0.000 0.566 284 I N 0.420 121.028 120.570 0.063 0.000 2.208 284 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 284 I C 3.041 179.039 176.117 -0.198 0.000 1.097 284 I CA 2.301 63.486 61.300 -0.191 0.000 1.363 284 I CB -0.399 37.268 38.000 -0.554 0.000 1.051 284 I HN 0.686 nan 8.210 nan 0.000 0.413 285 T N -0.372 114.222 114.554 0.066 0.000 2.720 285 T HA -0.238 4.110 4.350 -0.002 0.000 0.268 285 T C 1.801 176.352 174.700 -0.249 0.000 1.037 285 T CA 1.689 63.806 62.100 0.030 0.000 1.144 285 T CB -0.189 68.737 68.868 0.098 0.000 0.864 285 T HN 0.290 nan 8.240 nan 0.000 0.444 286 E N 1.039 121.057 120.200 -0.304 0.000 2.112 286 E HA 0.132 4.481 4.350 -0.002 0.000 0.190 286 E C 2.187 178.606 176.600 -0.302 0.000 0.979 286 E CA 0.940 57.122 56.400 -0.364 0.000 0.814 286 E CB -0.425 29.135 29.700 -0.234 0.000 0.762 286 E HN 0.416 nan 8.360 nan 0.000 0.460 287 A N 0.367 123.027 122.820 -0.266 0.000 1.969 287 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 287 A C 2.156 179.333 177.584 -0.678 0.000 1.169 287 A CA 0.981 52.757 52.037 -0.435 0.000 0.635 287 A CB -0.616 18.233 19.000 -0.252 0.000 0.810 287 A HN 0.324 nan 8.150 nan 0.000 0.445 288 L N -0.778 120.155 121.223 -0.484 0.000 2.012 288 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 288 L C 3.095 179.730 176.870 -0.392 0.000 1.073 288 L CA 1.292 55.868 54.840 -0.439 0.000 0.748 288 L CB -0.494 41.383 42.059 -0.304 0.000 0.891 288 L HN 0.439 nan 8.230 nan 0.000 0.431 289 A N -0.034 122.583 122.820 -0.339 0.000 1.930 289 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 289 A C 2.191 179.594 177.584 -0.301 0.000 1.175 289 A CA 1.341 53.213 52.037 -0.274 0.000 0.627 289 A CB -0.612 18.238 19.000 -0.249 0.000 0.815 289 A HN 0.365 nan 8.150 nan 0.000 0.443 290 I N -0.720 119.607 120.570 -0.406 0.000 2.315 290 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 290 I C 2.793 178.591 176.117 -0.531 0.000 1.117 290 I CA 1.377 62.403 61.300 -0.455 0.000 1.404 290 I CB -0.213 37.431 38.000 -0.594 0.000 1.071 290 I HN 0.397 nan 8.210 nan 0.000 0.419 291 S N 0.668 115.899 115.700 -0.783 0.000 2.368 291 S HA -0.181 4.287 4.470 -0.002 0.000 0.225 291 S C 2.220 176.763 174.600 -0.094 0.000 1.030 291 S CA 1.483 59.348 58.200 -0.558 0.000 0.999 291 S CB -0.183 62.545 63.200 -0.787 0.000 0.844 291 S HN 0.472 nan 8.310 nan 0.000 0.459 292 A N 0.560 123.263 122.820 -0.195 0.000 1.930 292 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 292 A C 2.399 179.929 177.584 -0.091 0.000 1.175 292 A CA 1.938 53.903 52.037 -0.120 0.000 0.627 292 A CB -0.991 17.926 19.000 -0.138 0.000 0.815 292 A HN 0.569 nan 8.150 nan 0.000 0.443 293 S N -0.015 115.620 115.700 -0.109 0.000 2.383 293 S HA 0.006 4.475 4.470 -0.002 0.000 0.227 293 S C 2.295 176.873 174.600 -0.038 0.000 1.026 293 S CA 1.031 59.189 58.200 -0.070 0.000 0.981 293 S CB -0.425 62.736 63.200 -0.065 0.000 0.818 293 S HN 0.781 nan 8.310 nan 0.000 0.472 294 A N 1.792 124.596 122.820 -0.028 0.000 1.883 294 A HA 0.047 4.365 4.320 -0.002 0.000 0.217 294 A C 2.372 180.010 177.584 0.091 0.000 1.186 294 A CA 1.792 53.851 52.037 0.036 0.000 0.624 294 A CB -1.149 17.860 19.000 0.015 0.000 0.822 294 A HN 0.518 nan 8.150 nan 0.000 0.444 295 A N -0.770 122.128 122.820 0.129 0.000 1.902 295 A HA -0.063 4.256 4.320 -0.002 0.000 0.217 295 A C 2.425 179.903 177.584 -0.177 0.000 1.181 295 A CA 2.003 54.038 52.037 -0.002 0.000 0.623 295 A CB -0.948 17.963 19.000 -0.148 0.000 0.818 295 A HN 0.443 nan 8.150 nan 0.000 0.443 296 S N -0.309 115.303 115.700 -0.147 0.000 2.387 296 S HA -0.087 4.382 4.470 -0.002 0.000 0.230 296 S C 1.862 176.303 174.600 -0.266 0.000 1.035 296 S CA 1.218 59.300 58.200 -0.197 0.000 1.014 296 S CB -0.325 62.816 63.200 -0.098 0.000 0.836 296 S HN 0.800 nan 8.310 nan 0.000 0.466 297 A N 0.169 122.903 122.820 -0.144 0.000 2.302 297 A HA 0.164 4.483 4.320 -0.002 0.000 0.219 297 A C 0.135 177.732 177.584 0.023 0.000 1.243 297 A CA -0.162 51.860 52.037 -0.025 0.000 0.856 297 A CB -0.527 18.498 19.000 0.041 0.000 0.893 297 A HN 0.584 nan 8.150 nan 0.000 0.491 298 H N -1.748 117.355 119.070 0.056 0.000 2.820 298 H HA -0.150 4.405 4.556 -0.002 0.000 0.295 298 H C -0.138 175.238 175.328 0.080 0.000 1.187 298 H CA 1.218 57.302 56.048 0.060 0.000 1.144 298 H CB -2.127 27.661 29.762 0.043 0.000 1.354 298 H HN 0.486 nan 8.280 nan 0.000 0.395 299 L N -0.774 120.523 121.223 0.125 0.000 2.341 299 L HA 0.846 5.185 4.340 -0.002 0.000 0.267 299 L C 0.841 177.807 176.870 0.161 0.000 1.022 299 L CA -0.769 54.144 54.840 0.122 0.000 0.844 299 L CB 1.401 43.511 42.059 0.085 0.000 1.436 299 L HN 0.190 nan 8.230 nan 0.000 0.483 300 A N -0.548 122.322 122.820 0.084 0.000 2.356 300 A HA 0.581 4.900 4.320 -0.002 0.000 0.323 300 A C -2.094 175.340 177.584 -0.249 0.000 1.119 300 A CA -0.294 51.745 52.037 0.004 0.000 0.790 300 A CB 1.195 20.258 19.000 0.105 0.000 1.273 300 A HN 0.669 nan 8.150 nan 0.000 0.452 301 W N 2.482 123.201 121.300 -0.968 0.000 2.471 301 W HA 0.611 5.269 4.660 -0.002 0.000 0.318 301 W C -1.377 174.946 176.519 -0.325 0.000 1.034 301 W CA -0.591 56.382 57.345 -0.620 0.000 1.224 301 W CB 1.320 30.391 29.460 -0.648 0.000 1.335 301 W HN 0.561 nan 8.180 nan 0.000 0.452 302 N N 8.550 126.797 118.700 -0.755 0.000 2.577 302 N HA 0.224 4.962 4.740 -0.002 0.000 0.275 302 N C -2.842 172.240 175.510 -0.713 0.000 1.091 302 N CA -1.224 51.479 53.050 -0.579 0.000 0.843 302 N CB 2.306 40.797 38.487 0.007 0.000 1.295 302 N HN 0.194 nan 8.380 nan 0.000 0.530 303 P HA -0.007 nan 4.420 nan 0.000 0.269 303 P C -0.251 176.910 177.300 -0.230 0.000 1.209 303 P CA 0.101 62.874 63.100 -0.546 0.000 0.776 303 P CB 0.753 32.203 31.700 -0.417 0.000 0.876 304 H N 1.151 120.111 119.070 -0.182 0.000 2.815 304 H HA 0.186 4.741 4.556 -0.002 0.000 0.350 304 H C 0.919 176.172 175.328 -0.125 0.000 1.080 304 H CA 0.953 56.934 56.048 -0.111 0.000 1.433 304 H CB 0.519 30.239 29.762 -0.070 0.000 1.432 304 H HN 0.445 nan 8.280 nan 0.000 0.592 305 T N 1.788 115.967 114.554 -0.624 0.000 3.087 305 T HA 0.076 4.424 4.350 -0.002 0.000 0.283 305 T C 0.019 174.443 174.700 -0.460 0.000 0.956 305 T CA -0.494 61.337 62.100 -0.448 0.000 0.894 305 T CB -0.612 67.914 68.868 -0.570 0.000 1.160 305 T HN 0.357 nan 8.240 nan 0.000 0.532 306 F N 3.119 122.515 119.950 -0.923 0.000 2.439 306 F HA 0.527 5.052 4.527 -0.002 0.000 0.356 306 F C 0.985 176.647 175.800 -0.230 0.000 1.161 306 F CA -0.104 57.576 58.000 -0.533 0.000 1.151 306 F CB 0.223 38.923 39.000 -0.500 0.000 1.222 306 F HN 0.206 nan 8.300 nan 0.000 0.558 307 N N 2.297 120.831 118.700 -0.276 0.000 2.473 307 N HA -0.026 4.713 4.740 -0.002 0.000 0.319 307 N C -1.351 174.000 175.510 -0.264 0.000 0.632 307 N CA 0.614 53.560 53.050 -0.172 0.000 0.968 307 N CB 0.327 38.809 38.487 -0.007 0.000 2.133 307 N HN 0.623 nan 8.380 nan 0.000 1.457 308 D N -0.540 119.716 120.400 -0.240 0.000 2.665 308 D HA 0.197 4.836 4.640 -0.002 0.000 0.287 308 D C 0.391 176.558 176.300 -0.222 0.000 1.266 308 D CA -0.652 53.220 54.000 -0.214 0.000 0.830 308 D CB 0.747 41.481 40.800 -0.109 0.000 1.356 308 D HN -0.053 nan 8.370 nan 0.000 0.437 309 I N 0.243 120.688 120.570 -0.209 0.000 2.614 309 I HA 0.039 4.208 4.170 -0.002 0.000 0.258 309 I C 1.436 177.563 176.117 0.017 0.000 1.189 309 I CA 0.989 62.180 61.300 -0.182 0.000 1.462 309 I CB -0.254 37.585 38.000 -0.269 0.000 1.092 309 I HN 0.539 nan 8.210 nan 0.000 0.442 310 I N -0.217 120.398 120.570 0.075 0.000 2.286 310 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 310 I C 2.460 178.661 176.117 0.141 0.000 1.104 310 I CA 1.674 63.103 61.300 0.214 0.000 1.397 310 I CB -0.874 37.237 38.000 0.185 0.000 1.072 310 I HN 0.337 nan 8.210 nan 0.000 0.417 311 T N -1.188 113.403 114.554 0.061 0.000 2.867 311 T HA -0.080 4.269 4.350 -0.002 0.000 0.268 311 T C 1.871 176.598 174.700 0.045 0.000 1.057 311 T CA 0.948 63.084 62.100 0.059 0.000 1.136 311 T CB -0.830 68.057 68.868 0.032 0.000 0.874 311 T HN 0.100 nan 8.240 nan 0.000 0.466 312 V N 2.312 122.204 119.914 -0.036 0.000 2.261 312 V HA -0.087 4.032 4.120 -0.002 0.000 0.246 312 V C 3.289 179.518 176.094 0.226 0.000 1.047 312 V CA 1.876 64.175 62.300 -0.002 0.000 1.015 312 V CB -1.449 30.190 31.823 -0.307 0.000 0.642 312 V HN 0.695 nan 8.190 nan 0.000 0.446 313 A N -0.329 122.621 122.820 0.217 0.000 1.930 313 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 313 A C 2.397 180.143 177.584 0.271 0.000 1.175 313 A CA 2.000 54.178 52.037 0.234 0.000 0.627 313 A CB -0.756 18.486 19.000 0.404 0.000 0.815 313 A HN 0.578 nan 8.150 nan 0.000 0.443 314 A N 0.484 123.449 122.820 0.241 0.000 1.877 314 A HA -0.228 4.090 4.320 -0.002 0.000 0.216 314 A C 1.885 179.611 177.584 0.236 0.000 1.186 314 A CA 1.938 54.101 52.037 0.211 0.000 0.620 314 A CB -0.837 18.256 19.000 0.154 0.000 0.822 314 A HN 0.653 nan 8.150 nan 0.000 0.443 315 N N -0.531 118.329 118.700 0.266 0.000 2.166 315 N HA -0.108 4.630 4.740 -0.002 0.000 0.186 315 N C 1.532 177.256 175.510 0.356 0.000 1.019 315 N CA 1.203 54.467 53.050 0.357 0.000 0.856 315 N CB -0.237 38.452 38.487 0.337 0.000 0.993 315 N HN 0.394 nan 8.380 nan 0.000 0.426 316 L N 0.713 122.067 121.223 0.219 0.000 2.083 316 L HA -0.149 4.190 4.340 -0.002 0.000 0.209 316 L C 1.887 178.676 176.870 -0.135 0.000 1.083 316 L CA 1.765 56.472 54.840 -0.222 0.000 0.752 316 L CB -0.661 41.135 42.059 -0.440 0.000 0.899 316 L HN 0.343 nan 8.230 nan 0.000 0.433 317 H N -1.092 117.993 119.070 0.025 0.000 2.319 317 H HA -0.144 4.410 4.556 -0.002 0.000 0.299 317 H C 2.227 177.617 175.328 0.103 0.000 1.092 317 H CA 2.104 58.200 56.048 0.080 0.000 1.302 317 H CB -0.043 29.763 29.762 0.073 0.000 1.373 317 H HN 0.284 nan 8.280 nan 0.000 0.497 318 L N -0.069 121.304 121.223 0.250 0.000 2.093 318 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 318 L C 2.710 179.810 176.870 0.384 0.000 1.085 318 L CA 0.680 55.666 54.840 0.243 0.000 0.755 318 L CB -0.423 41.802 42.059 0.277 0.000 0.904 318 L HN -0.001 nan 8.230 nan 0.000 0.435 319 V N -0.475 119.675 119.914 0.394 0.000 2.343 319 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 319 V C 2.660 178.939 176.094 0.308 0.000 1.051 319 V CA 1.660 64.170 62.300 0.350 0.000 1.036 319 V CB -1.050 30.849 31.823 0.126 0.000 0.654 319 V HN 0.507 nan 8.190 nan 0.000 0.451 320 A N -0.193 122.707 122.820 0.134 0.000 1.972 320 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 320 A C 2.221 179.956 177.584 0.252 0.000 1.169 320 A CA 1.952 54.076 52.037 0.145 0.000 0.635 320 A CB -0.538 18.357 19.000 -0.174 0.000 0.810 320 A HN 0.607 nan 8.150 nan 0.000 0.446 321 A N -0.989 121.966 122.820 0.225 0.000 2.251 321 A HA 0.417 4.736 4.320 -0.002 0.000 0.209 321 A C 1.011 178.706 177.584 0.186 0.000 1.187 321 A CA 0.453 52.615 52.037 0.209 0.000 0.823 321 A CB -0.110 18.994 19.000 0.174 0.000 0.846 321 A HN 0.312 nan 8.150 nan 0.000 0.486 322 S N 1.126 116.954 115.700 0.213 0.000 2.565 322 S HA 0.474 4.942 4.470 -0.002 0.000 0.290 322 S C -2.577 171.837 174.600 -0.309 0.000 1.150 322 S CA -1.116 57.120 58.200 0.060 0.000 1.058 322 S CB 1.392 64.797 63.200 0.341 0.000 1.032 322 S HN 0.237 nan 8.310 nan 0.000 0.510 323 P HA 0.185 nan 4.420 nan 0.000 0.220 323 P C -0.830 175.867 177.300 -1.005 0.000 1.778 323 P CA 0.016 62.155 63.100 -1.602 0.000 0.912 323 P CB -0.190 30.892 31.700 -1.031 0.000 1.861 324 H N 0.715 119.616 119.070 -0.281 0.000 2.670 324 H HA 0.410 4.965 4.556 -0.002 0.000 0.361 324 H C -2.190 173.263 175.328 0.208 0.000 1.169 324 H CA -2.225 53.835 56.048 0.020 0.000 1.198 324 H CB 1.324 31.183 29.762 0.160 0.000 1.700 324 H HN 0.049 nan 8.280 nan 0.000 0.542 325 P HA 0.088 nan 4.420 nan 0.000 0.265 325 P C -0.745 176.741 177.300 0.310 0.000 1.193 325 P CA -0.173 63.146 63.100 0.366 0.000 0.765 325 P CB 0.418 32.317 31.700 0.331 0.000 0.823 326 A N 3.500 126.430 122.820 0.183 0.000 2.331 326 A HA 0.629 4.948 4.320 -0.002 0.000 0.283 326 A C -0.088 177.546 177.584 0.082 0.000 1.142 326 A CA -0.125 51.934 52.037 0.037 0.000 0.812 326 A CB -0.113 18.733 19.000 -0.257 0.000 1.074 326 A HN 0.532 nan 8.150 nan 0.000 0.497 327 M N 3.584 123.275 119.600 0.151 0.000 2.151 327 M HA 0.342 4.820 4.480 -0.002 0.000 0.229 327 M C -1.878 174.632 176.300 0.351 0.000 1.029 327 M CA -0.666 54.716 55.300 0.137 0.000 0.765 327 M CB 0.364 32.933 32.600 -0.052 0.000 1.969 327 M HN 0.542 nan 8.290 nan 0.000 0.352 328 F N 2.261 122.285 119.950 0.123 0.000 2.391 328 F HA 0.484 5.010 4.527 -0.002 0.000 0.359 328 F C 0.443 176.106 175.800 -0.229 0.000 1.122 328 F CA -0.397 57.603 58.000 -0.001 0.000 1.120 328 F CB 0.689 39.684 39.000 -0.008 0.000 1.142 328 F HN 0.578 nan 8.300 nan 0.000 0.483 329 E N 6.666 126.204 120.200 -1.104 0.000 2.366 329 E HA -0.049 4.300 4.350 -0.002 0.000 0.266 329 E C -1.313 174.743 176.600 -0.907 0.000 1.015 329 E CA -0.046 55.524 56.400 -1.384 0.000 0.906 329 E CB 0.460 29.658 29.700 -0.835 0.000 0.979 329 E HN 0.677 nan 8.360 nan 0.000 0.443 330 W N 6.253 127.101 121.300 -0.753 0.000 2.587 330 W HA 0.167 4.826 4.660 -0.002 0.000 0.324 330 W C -1.058 175.242 176.519 -0.365 0.000 1.008 330 W CA -0.959 56.169 57.345 -0.362 0.000 1.265 330 W CB 1.214 30.644 29.460 -0.049 0.000 1.328 330 W HN 0.523 nan 8.180 nan 0.000 0.432 331 D N 4.979 125.092 120.400 -0.478 0.000 2.389 331 D HA -0.028 4.611 4.640 -0.002 0.000 0.263 331 D C 0.866 177.059 176.300 -0.177 0.000 1.255 331 D CA 0.325 54.106 54.000 -0.364 0.000 0.914 331 D CB 0.670 40.913 40.800 -0.928 0.000 1.116 331 D HN 0.322 nan 8.370 nan 0.000 0.502 332 I N 0.970 121.445 120.570 -0.160 0.000 3.976 332 I HA 0.176 4.345 4.170 -0.002 0.000 0.337 332 I C 0.856 176.949 176.117 -0.039 0.000 1.359 332 I CA -0.658 60.512 61.300 -0.216 0.000 1.098 332 I CB -0.807 36.587 38.000 -1.010 0.000 1.027 332 I HN 0.193 nan 8.210 nan 0.000 0.394 333 T N -1.419 113.147 114.554 0.020 0.000 2.732 333 T HA 0.139 4.487 4.350 -0.002 0.000 0.287 333 T C 0.315 175.046 174.700 0.052 0.000 0.993 333 T CA -0.241 61.916 62.100 0.095 0.000 0.966 333 T CB 0.353 69.288 68.868 0.112 0.000 1.047 333 T HN 0.351 nan 8.240 nan 0.000 0.527 334 H N 2.202 121.281 119.070 0.016 0.000 2.955 334 H HA 0.209 4.764 4.556 -0.002 0.000 0.290 334 H C -0.593 174.713 175.328 -0.038 0.000 1.047 334 H CA 0.274 56.325 56.048 0.005 0.000 1.484 334 H CB -0.250 29.520 29.762 0.014 0.000 1.501 334 H HN 0.639 nan 8.280 nan 0.000 0.521 335 N N 4.801 123.307 118.700 -0.323 0.000 2.699 335 N HA 0.020 4.759 4.740 -0.002 0.000 0.271 335 N C -0.191 175.168 175.510 -0.251 0.000 1.216 335 N CA -0.510 52.419 53.050 -0.202 0.000 0.844 335 N CB 0.835 39.178 38.487 -0.240 0.000 1.462 335 N HN 0.495 nan 8.380 nan 0.000 0.555 336 D N 2.274 122.571 120.400 -0.171 0.000 2.263 336 D HA -0.038 4.601 4.640 -0.002 0.000 0.208 336 D C 1.599 177.760 176.300 -0.231 0.000 0.971 336 D CA 0.796 54.698 54.000 -0.164 0.000 0.867 336 D CB 0.485 41.294 40.800 0.014 0.000 0.929 336 D HN 0.596 nan 8.370 nan 0.000 0.492 337 L N -0.140 120.985 121.223 -0.164 0.000 2.551 337 L HA 0.007 4.345 4.340 -0.002 0.000 0.228 337 L C 2.034 178.735 176.870 -0.282 0.000 1.153 337 L CA 0.303 55.022 54.840 -0.202 0.000 0.851 337 L CB -0.192 41.801 42.059 -0.110 0.000 0.959 337 L HN -0.029 nan 8.230 nan 0.000 0.451 338 M N -0.922 118.505 119.600 -0.289 0.000 2.509 338 M HA 0.038 4.517 4.480 -0.002 0.000 0.250 338 M C 1.899 178.050 176.300 -0.249 0.000 1.132 338 M CA 1.076 56.205 55.300 -0.285 0.000 1.080 338 M CB -0.482 31.951 32.600 -0.278 0.000 1.408 338 M HN 0.368 nan 8.290 nan 0.000 0.484 339 T N -3.671 110.710 114.554 -0.290 0.000 2.989 339 T HA 0.236 4.585 4.350 -0.002 0.000 0.250 339 T C 1.780 176.266 174.700 -0.356 0.000 0.981 339 T CA -0.154 61.788 62.100 -0.263 0.000 0.980 339 T CB 0.363 69.105 68.868 -0.209 0.000 1.133 339 T HN 0.256 nan 8.240 nan 0.000 0.489 340 R N -0.310 119.855 120.500 -0.557 0.000 2.404 340 R HA 0.481 4.820 4.340 -0.002 0.000 0.237 340 R C 1.690 177.281 176.300 -1.181 0.000 0.907 340 R CA -0.066 55.556 56.100 -0.796 0.000 1.063 340 R CB 0.139 29.947 30.300 -0.820 0.000 1.134 340 R HN 0.184 nan 8.270 nan 0.000 0.529 341 L N 0.154 120.772 121.223 -1.007 0.000 2.209 341 L HA 0.258 4.596 4.340 -0.002 0.000 0.207 341 L C 0.351 176.951 176.870 -0.450 0.000 1.094 341 L CA 1.084 55.483 54.840 -0.736 0.000 0.790 341 L CB 0.264 42.065 42.059 -0.430 0.000 0.932 341 L HN 0.037 nan 8.230 nan 0.000 0.447 342 A N -2.144 120.407 122.820 -0.449 0.000 2.566 342 A HA 0.517 4.836 4.320 -0.002 0.000 0.292 342 A C 0.745 178.132 177.584 -0.328 0.000 1.112 342 A CA 0.119 51.914 52.037 -0.403 0.000 0.707 342 A CB 0.721 19.236 19.000 -0.809 0.000 1.302 342 A HN 0.161 nan 8.150 nan 0.000 0.409 343 S N -0.614 114.982 115.700 -0.174 0.000 2.555 343 S HA -0.003 4.466 4.470 -0.002 0.000 0.230 343 S C 0.281 174.864 174.600 -0.028 0.000 0.978 343 S CA 0.797 58.956 58.200 -0.069 0.000 0.934 343 S CB -0.478 62.749 63.200 0.045 0.000 0.766 343 S HN 0.816 nan 8.310 nan 0.000 0.533 344 Y N 3.143 123.289 120.300 -0.256 0.000 2.350 344 Y HA 0.473 5.022 4.550 -0.002 0.000 0.340 344 Y C -0.692 175.137 175.900 -0.119 0.000 1.006 344 Y CA -1.232 56.788 58.100 -0.134 0.000 1.166 344 Y CB 0.334 38.743 38.460 -0.085 0.000 1.168 344 Y HN 0.058 nan 8.280 nan 0.000 0.502 345 D N 4.695 124.716 120.400 -0.631 0.000 2.450 345 D HA 0.176 4.815 4.640 -0.002 0.000 0.238 345 D C -1.078 174.905 176.300 -0.528 0.000 1.020 345 D CA -0.754 52.990 54.000 -0.427 0.000 1.010 345 D CB 2.073 42.716 40.800 -0.261 0.000 1.342 345 D HN 0.578 nan 8.370 nan 0.000 0.530 346 L N 1.120 122.184 121.223 -0.264 0.000 2.584 346 L HA 0.054 4.392 4.340 -0.002 0.000 0.272 346 L C 0.008 176.562 176.870 -0.527 0.000 1.195 346 L CA 0.953 55.413 54.840 -0.632 0.000 0.920 346 L CB -0.283 41.421 42.059 -0.591 0.000 1.173 346 L HN 0.319 nan 8.230 nan 0.000 0.489 347 K N 5.913 125.974 120.400 -0.565 0.000 2.687 347 K HA 0.410 4.729 4.320 -0.002 0.000 0.249 347 K C -1.691 174.669 176.600 -0.400 0.000 0.994 347 K CA -0.531 55.526 56.287 -0.384 0.000 0.913 347 K CB 0.719 33.059 32.500 -0.268 0.000 1.202 347 K HN 0.627 nan 8.250 nan 0.000 0.460 348 L N 3.503 124.476 121.223 -0.417 0.000 2.289 348 L HA 0.437 4.776 4.340 -0.002 0.000 0.285 348 L C -0.140 176.570 176.870 -0.266 0.000 1.049 348 L CA -0.433 54.168 54.840 -0.399 0.000 0.804 348 L CB 1.399 43.134 42.059 -0.540 0.000 1.195 348 L HN 0.523 nan 8.230 nan 0.000 0.428 349 E N 3.028 123.101 120.200 -0.211 0.000 2.241 349 E HA 0.217 4.566 4.350 -0.002 0.000 0.263 349 E C -0.721 175.802 176.600 -0.129 0.000 0.882 349 E CA -0.605 55.705 56.400 -0.150 0.000 0.769 349 E CB 1.574 31.203 29.700 -0.118 0.000 1.185 349 E HN 0.593 nan 8.360 nan 0.000 0.415 350 N N 1.846 120.481 118.700 -0.110 0.000 2.716 350 N HA -0.281 4.457 4.740 -0.002 0.000 0.250 350 N C 0.728 176.183 175.510 -0.091 0.000 1.033 350 N CA 0.728 53.727 53.050 -0.085 0.000 0.727 350 N CB -0.845 37.604 38.487 -0.063 0.000 0.950 350 N HN 0.981 nan 8.380 nan 0.000 0.541 351 G N -1.958 106.763 108.800 -0.132 0.000 2.179 351 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.260 351 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.260 351 G C -0.001 174.812 174.900 -0.145 0.000 0.977 351 G CA 0.609 45.628 45.100 -0.135 0.000 0.641 351 G HN 0.414 nan 8.290 nan 0.000 0.533 352 L N 0.446 121.576 121.223 -0.155 0.000 2.334 352 L HA 0.817 5.156 4.340 -0.002 0.000 0.273 352 L C 0.829 177.582 176.870 -0.196 0.000 1.013 352 L CA -1.428 53.326 54.840 -0.143 0.000 0.816 352 L CB 1.859 43.852 42.059 -0.111 0.000 1.278 352 L HN 0.194 nan 8.230 nan 0.000 0.431 353 V N -1.017 118.785 119.914 -0.186 0.000 2.850 353 V HA 0.590 4.709 4.120 -0.002 0.000 0.315 353 V C -0.619 175.389 176.094 -0.143 0.000 1.064 353 V CA -0.740 61.445 62.300 -0.192 0.000 0.979 353 V CB 1.794 33.505 31.823 -0.187 0.000 1.039 353 V HN 0.731 nan 8.190 nan 0.000 0.452 354 Q N 1.966 121.718 119.800 -0.080 0.000 2.306 354 Q HA 0.564 4.903 4.340 -0.002 0.000 0.265 354 Q C -2.728 173.243 176.000 -0.049 0.000 1.022 354 Q CA -2.098 53.655 55.803 -0.083 0.000 0.853 354 Q CB 1.895 30.606 28.738 -0.045 0.000 1.327 354 Q HN 0.676 nan 8.270 nan 0.000 0.449 355 P HA 0.179 nan 4.420 nan 0.000 0.271 355 P C -2.484 174.663 177.300 -0.255 0.000 1.218 355 P CA -1.226 61.659 63.100 -0.360 0.000 0.780 355 P CB -0.447 30.909 31.700 -0.573 0.000 0.901 356 P HA -0.025 nan 4.420 nan 0.000 0.266 356 P C 0.629 177.968 177.300 0.064 0.000 1.193 356 P CA 0.380 63.330 63.100 -0.250 0.000 0.770 356 P CB 0.169 31.688 31.700 -0.302 0.000 0.836 357 Q N 1.075 120.953 119.800 0.131 0.000 2.281 357 Q HA 0.210 4.549 4.340 -0.002 0.000 0.215 357 Q C 0.942 177.008 176.000 0.110 0.000 0.867 357 Q CA -0.161 55.748 55.803 0.177 0.000 0.940 357 Q CB 0.060 28.891 28.738 0.156 0.000 1.111 357 Q HN 0.442 nan 8.270 nan 0.000 0.513 358 G N 2.599 111.451 108.800 0.088 0.000 2.611 358 G HA2 0.342 4.301 3.960 -0.002 0.000 0.273 358 G HA3 0.342 4.301 3.960 -0.002 0.000 0.273 358 G C -2.578 172.319 174.900 -0.004 0.000 1.305 358 G CA -1.072 44.055 45.100 0.044 0.000 1.010 358 G HN 0.058 nan 8.290 nan 0.000 0.509 359 P HA 0.288 nan 4.420 nan 0.000 0.272 359 P C 0.991 178.231 177.300 -0.099 0.000 1.223 359 P CA 1.097 64.164 63.100 -0.055 0.000 0.784 359 P CB 0.765 32.446 31.700 -0.031 0.000 0.923 360 G N 1.288 110.013 108.800 -0.124 0.000 2.556 360 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.283 360 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.283 360 G C 0.893 175.603 174.900 -0.316 0.000 1.177 360 G CA 0.313 45.313 45.100 -0.165 0.000 0.978 360 G HN 0.480 nan 8.290 nan 0.000 0.554 361 L N 1.801 122.817 121.223 -0.345 0.000 2.265 361 L HA 0.274 4.612 4.340 -0.002 0.000 0.215 361 L C 2.512 179.159 176.870 -0.372 0.000 1.117 361 L CA 1.761 56.343 54.840 -0.429 0.000 0.782 361 L CB -0.449 41.261 42.059 -0.581 0.000 0.914 361 L HN 2.111 nan 8.230 nan 0.000 0.441 362 G N -0.941 107.615 108.800 -0.407 0.000 2.154 362 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.186 362 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.186 362 G C -0.005 174.850 174.900 -0.075 0.000 1.000 362 G CA -0.050 44.956 45.100 -0.156 0.000 0.664 362 G HN 0.267 nan 8.290 nan 0.000 0.513 363 F N -1.323 118.660 119.950 0.055 0.000 2.754 363 F HA 0.886 5.412 4.527 -0.002 0.000 0.320 363 F C -0.415 175.422 175.800 0.061 0.000 1.156 363 F CA -2.250 55.790 58.000 0.067 0.000 0.950 363 F CB 0.613 39.668 39.000 0.090 0.000 1.388 363 F HN -0.000 nan 8.300 nan 0.000 0.485 364 E N 1.175 121.626 120.200 0.418 0.000 2.212 364 E HA 0.459 4.807 4.350 -0.002 0.000 0.270 364 E C -0.863 175.879 176.600 0.237 0.000 0.956 364 E CA -1.018 55.554 56.400 0.287 0.000 0.825 364 E CB 2.580 32.403 29.700 0.205 0.000 1.167 364 E HN 0.326 nan 8.360 nan 0.000 0.400 365 I N 1.693 122.320 120.570 0.095 0.000 2.519 365 I HA 0.022 4.191 4.170 -0.002 0.000 0.287 365 I C 0.397 176.349 176.117 -0.275 0.000 1.047 365 I CA -0.301 60.859 61.300 -0.233 0.000 1.381 365 I CB 0.542 38.070 38.000 -0.787 0.000 1.417 365 I HN 0.437 nan 8.210 nan 0.000 0.540 366 D N 5.244 125.503 120.400 -0.236 0.000 2.402 366 D HA 0.031 4.670 4.640 -0.002 0.000 0.235 366 D C 0.681 176.942 176.300 -0.065 0.000 1.226 366 D CA -0.168 53.790 54.000 -0.070 0.000 0.918 366 D CB 0.205 40.994 40.800 -0.019 0.000 1.043 366 D HN 0.354 nan 8.370 nan 0.000 0.506 367 W N 2.008 123.372 121.300 0.107 0.000 2.519 367 W HA -0.041 4.617 4.660 -0.003 0.000 0.266 367 W C 1.678 178.251 176.519 0.088 0.000 1.253 367 W CA -0.099 57.292 57.345 0.077 0.000 1.274 367 W CB 0.332 29.816 29.460 0.040 0.000 1.114 367 W HN 0.347 nan 8.180 nan 0.000 0.596 368 D N -0.599 119.966 120.400 0.274 0.000 2.183 368 D HA -0.161 4.478 4.640 -0.002 0.000 0.203 368 D C 1.769 178.193 176.300 0.208 0.000 0.969 368 D CA 0.959 55.082 54.000 0.205 0.000 0.842 368 D CB -0.738 40.163 40.800 0.170 0.000 0.957 368 D HN 0.144 nan 8.370 nan 0.000 0.484 369 F N 1.587 121.594 119.950 0.096 0.000 2.134 369 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 369 F C 2.116 178.040 175.800 0.206 0.000 1.097 369 F CA 0.943 59.031 58.000 0.147 0.000 1.264 369 F CB -0.208 38.790 39.000 -0.003 0.000 1.001 369 F HN -0.241 nan 8.300 nan 0.000 0.479 370 V N 0.699 120.695 119.914 0.137 0.000 2.287 370 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 370 V C 2.751 178.865 176.094 0.033 0.000 1.053 370 V CA 2.007 64.325 62.300 0.031 0.000 1.027 370 V CB -1.587 30.244 31.823 0.013 0.000 0.646 370 V HN 0.491 nan 8.190 nan 0.000 0.447 371 A N -0.431 122.443 122.820 0.089 0.000 2.015 371 A HA 0.067 4.386 4.320 -0.002 0.000 0.219 371 A C 2.214 179.791 177.584 -0.012 0.000 1.163 371 A CA 1.613 53.694 52.037 0.073 0.000 0.646 371 A CB -0.488 18.573 19.000 0.102 0.000 0.806 371 A HN 0.588 nan 8.150 nan 0.000 0.448 372 A N -1.928 120.844 122.820 -0.081 0.000 2.218 372 A HA 0.084 4.403 4.320 -0.002 0.000 0.209 372 A C 1.139 178.391 177.584 -0.553 0.000 1.168 372 A CA 0.365 52.244 52.037 -0.265 0.000 0.804 372 A CB -0.366 18.463 19.000 -0.285 0.000 0.834 372 A HN 0.602 nan 8.150 nan 0.000 0.482 373 H N -0.270 118.641 119.070 -0.264 0.000 2.505 373 H HA 0.399 4.955 4.556 -0.001 0.000 0.260 373 H C 0.430 175.718 175.328 -0.067 0.000 1.168 373 H CA 0.028 55.933 56.048 -0.238 0.000 0.945 373 H CB -0.021 29.432 29.762 -0.515 0.000 1.800 373 H HN 0.445 nan 8.280 nan 0.000 0.586 374 A N 0.981 123.824 122.820 0.038 0.000 2.548 374 A HA -0.072 4.247 4.320 -0.002 0.000 0.247 374 A C -0.045 177.650 177.584 0.185 0.000 1.067 374 A CA -0.239 51.874 52.037 0.127 0.000 0.757 374 A CB -0.097 18.959 19.000 0.094 0.000 0.996 374 A HN 0.563 nan 8.150 nan 0.000 0.504 375 W N 2.776 124.099 121.300 0.039 0.000 2.343 375 W HA 0.164 4.825 4.660 0.001 0.000 0.337 375 W C 0.479 177.011 176.519 0.022 0.000 1.320 375 W CA 0.378 57.743 57.345 0.034 0.000 1.290 375 W CB 0.490 29.978 29.460 0.046 0.000 1.206 375 W HN 0.654 nan 8.180 nan 0.000 0.565 376 K N 4.719 124.908 120.400 -0.352 0.000 2.564 376 K HA 0.300 4.619 4.320 -0.002 0.000 0.205 376 K C 0.840 176.997 176.600 -0.738 0.000 1.053 376 K CA 0.370 56.373 56.287 -0.473 0.000 1.072 376 K CB 0.531 32.907 32.500 -0.208 0.000 0.822 376 K HN 0.828 nan 8.250 nan 0.000 0.497 377 G N 1.500 109.383 108.800 -1.529 0.000 2.179 377 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.220 377 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.220 377 G C -0.285 174.510 174.900 -0.173 0.000 0.990 377 G CA -0.411 44.115 45.100 -0.956 0.000 0.646 377 G HN 0.329 nan 8.290 nan 0.000 0.517 378 E N 1.941 122.135 120.200 -0.009 0.000 2.437 378 E HA 0.387 4.736 4.350 -0.002 0.000 0.263 378 E C -1.618 175.193 176.600 0.352 0.000 1.030 378 E CA -0.501 56.012 56.400 0.188 0.000 0.934 378 E CB 0.758 30.585 29.700 0.211 0.000 0.943 378 E HN 0.335 nan 8.360 nan 0.000 0.444 379 P HA 0.019 nan 4.420 nan 0.000 0.275 379 P C -0.600 176.775 177.300 0.124 0.000 1.227 379 P CA -0.080 63.118 63.100 0.163 0.000 0.781 379 P CB 1.619 33.377 31.700 0.097 0.000 0.906 380 A N 4.025 126.894 122.820 0.081 0.000 1.935 380 A HA 0.185 4.504 4.320 -0.002 0.000 0.214 380 A C 1.066 178.663 177.584 0.023 0.000 1.178 380 A CA 0.919 52.981 52.037 0.041 0.000 0.640 380 A CB -0.311 18.688 19.000 -0.001 0.000 0.825 380 A HN 0.631 nan 8.150 nan 0.000 0.447 381 I N -1.986 118.591 120.570 0.012 0.000 2.743 381 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 381 I C 0.281 176.389 176.117 -0.016 0.000 1.343 381 I CA -0.831 60.462 61.300 -0.011 0.000 1.038 381 I CB 1.659 39.641 38.000 -0.031 0.000 1.311 381 I HN 0.217 nan 8.210 nan 0.000 0.426 382 G N 4.113 112.898 108.800 -0.025 0.000 2.653 382 G HA2 0.534 4.493 3.960 -0.002 0.000 0.265 382 G HA3 0.534 4.493 3.960 -0.002 0.000 0.265 382 G C -0.111 174.746 174.900 -0.071 0.000 1.237 382 G CA -0.046 45.034 45.100 -0.033 0.000 0.946 382 G HN 0.923 nan 8.290 nan 0.000 0.522 383 A N -0.719 122.049 122.820 -0.086 0.000 2.511 383 A HA 0.557 4.876 4.320 -0.002 0.000 0.242 383 A C 1.061 178.494 177.584 -0.252 0.000 1.069 383 A CA 0.475 52.436 52.037 -0.126 0.000 0.763 383 A CB -0.135 18.802 19.000 -0.106 0.000 1.001 383 A HN 1.298 nan 8.150 nan 0.000 0.498 384 G N 0.613 109.283 108.800 -0.216 0.000 2.580 384 G HA2 0.506 4.465 3.960 -0.002 0.000 0.278 384 G HA3 0.506 4.465 3.960 -0.002 0.000 0.278 384 G C -0.074 174.618 174.900 -0.347 0.000 1.212 384 G CA -0.453 44.489 45.100 -0.263 0.000 0.939 384 G HN 0.820 nan 8.290 nan 0.000 0.513 385 H N -1.601 117.499 119.070 0.050 0.000 2.649 385 H HA 0.575 5.130 4.556 -0.002 0.000 0.337 385 H C 0.958 176.336 175.328 0.085 0.000 1.282 385 H CA 0.316 56.425 56.048 0.102 0.000 1.333 385 H CB 1.778 31.667 29.762 0.213 0.000 1.787 385 H HN 0.890 nan 8.280 nan 0.000 0.632 386 G N -0.352 108.594 108.800 0.243 0.000 2.901 386 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.194 386 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.194 386 G C 1.253 176.226 174.900 0.123 0.000 1.020 386 G CA 0.105 45.296 45.100 0.150 0.000 0.787 386 G HN 0.385 nan 8.290 nan 0.000 0.477 387 M N 0.836 120.508 119.600 0.119 0.000 2.202 387 M HA 0.021 4.500 4.480 -0.002 0.000 0.262 387 M C 2.235 178.624 176.300 0.148 0.000 1.063 387 M CA 1.955 57.320 55.300 0.108 0.000 1.097 387 M CB -0.743 31.884 32.600 0.045 0.000 1.382 387 M HN 0.435 nan 8.290 nan 0.000 0.413 388 K N 1.438 121.927 120.400 0.149 0.000 2.002 388 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 388 K C 1.931 178.591 176.600 0.099 0.000 1.048 388 K CA 2.094 58.454 56.287 0.121 0.000 0.930 388 K CB 0.024 32.568 32.500 0.075 0.000 0.714 388 K HN 0.292 nan 8.250 nan 0.000 0.438 389 K N 0.234 120.690 120.400 0.093 0.000 2.217 389 K HA -0.105 4.214 4.320 -0.002 0.000 0.202 389 K C 1.806 178.455 176.600 0.082 0.000 1.051 389 K CA 1.478 57.812 56.287 0.078 0.000 0.952 389 K CB -0.102 32.441 32.500 0.072 0.000 0.736 389 K HN 0.075 nan 8.250 nan 0.000 0.453 390 E N 0.716 120.971 120.200 0.091 0.000 2.118 390 E HA -0.119 4.230 4.350 -0.002 0.000 0.195 390 E C 1.094 177.750 176.600 0.093 0.000 0.992 390 E CA 2.028 58.480 56.400 0.088 0.000 0.804 390 E CB -0.270 29.484 29.700 0.091 0.000 0.741 390 E HN 0.579 nan 8.360 nan 0.000 0.458 391 G N -1.641 107.226 108.800 0.112 0.000 2.870 391 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 391 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 391 G C -0.514 174.460 174.900 0.123 0.000 0.973 391 G CA -0.077 45.084 45.100 0.101 0.000 0.807 391 G HN 0.386 nan 8.290 nan 0.000 0.573 392 H N 1.020 120.135 119.070 0.075 0.000 2.878 392 H HA 0.556 5.111 4.556 -0.002 0.000 0.290 392 H C 0.982 176.371 175.328 0.101 0.000 1.065 392 H CA -0.017 56.083 56.048 0.087 0.000 1.477 392 H CB 0.332 30.138 29.762 0.073 0.000 1.484 392 H HN 0.401 nan 8.280 nan 0.000 0.504 393 H N 0.000 118.976 119.070 -0.157 0.000 2.539 393 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 393 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 393 H CB 0.000 29.700 29.762 -0.104 0.000 1.292 393 H HN 0.000 nan 8.280 nan 0.000 0.496