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 2ier_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLEKTVKEKL SFEGVGIHTG EYSKLIIHPE KEGTGIRFFK NGVYIPARHE DATA SEQUENCE FVVHTNHSTD LGXXXXXFKG QRIKTVEHIL SVLHLLEITN VTIEVIGNEI DATA SEQUENCE PILDGSGWEF YEAIRKNXIL NQNREIDYFV VEEPIIVEDE GRLIKAEPSD DATA SEQUENCE TLEVTYEGEF KNXXXFLGRQ KFTFXXXVEG NEEEIVLART FAFDWEIEHI DATA SEQUENCE KKVGLGKGGS LKNTLVLGKD KVYNPEGLRY ENEPVRHKVF DLIGDLYLLG DATA SEQUENCE SPVKGKFYSF RGGHSLNVKL VKELAKKQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 2 G C 0.000 174.985 174.900 0.142 0.000 0.946 2 G CA 0.000 45.236 45.100 0.226 0.000 0.502 3 L N 0.812 122.087 121.223 0.087 0.000 2.375 3 L HA 0.399 4.728 4.340 -0.019 0.000 0.271 3 L C 0.826 177.709 176.870 0.022 0.000 1.107 3 L CA -0.840 54.028 54.840 0.046 0.000 0.806 3 L CB 1.110 43.193 42.059 0.040 0.000 1.146 3 L HN 0.533 nan 8.230 nan 0.000 0.447 4 E N 2.134 122.333 120.200 -0.001 0.000 2.415 4 E HA 0.127 4.465 4.350 -0.019 0.000 0.262 4 E C -0.857 175.747 176.600 0.006 0.000 1.038 4 E CA 0.258 56.652 56.400 -0.011 0.000 0.921 4 E CB 0.688 30.377 29.700 -0.019 0.000 0.950 4 E HN 0.412 nan 8.360 nan 0.000 0.438 5 K N 0.731 121.138 120.400 0.011 0.000 2.482 5 K HA 0.510 4.818 4.320 -0.019 0.000 0.257 5 K C -0.427 176.178 176.600 0.010 0.000 0.969 5 K CA -0.646 55.650 56.287 0.015 0.000 0.842 5 K CB 2.389 34.906 32.500 0.027 0.000 1.359 5 K HN 0.369 nan 8.250 nan 0.000 0.441 6 T N -0.520 114.037 114.554 0.004 0.000 2.696 6 T HA 0.528 4.867 4.350 -0.019 0.000 0.291 6 T C -1.374 173.325 174.700 -0.002 0.000 1.095 6 T CA -0.692 61.407 62.100 -0.002 0.000 1.026 6 T CB 1.336 70.199 68.868 -0.007 0.000 1.390 6 T HN 0.394 nan 8.240 nan 0.000 0.513 7 V N 1.424 121.335 119.914 -0.005 0.000 2.716 7 V HA 0.612 4.721 4.120 -0.019 0.000 0.304 7 V C 1.303 177.392 176.094 -0.008 0.000 1.053 7 V CA -0.489 61.807 62.300 -0.007 0.000 0.984 7 V CB 1.191 33.008 31.823 -0.011 0.000 1.021 7 V HN 0.943 nan 8.190 nan 0.000 0.467 8 K N 1.337 121.730 120.400 -0.012 0.000 2.097 8 K HA -0.021 4.287 4.320 -0.019 0.000 0.206 8 K C 0.596 177.189 176.600 -0.012 0.000 1.049 8 K CA 2.001 58.281 56.287 -0.011 0.000 0.933 8 K CB 0.117 32.608 32.500 -0.014 0.000 0.717 8 K HN 0.999 nan 8.250 nan 0.000 0.442 9 E N -0.392 119.797 120.200 -0.019 0.000 2.445 9 E HA 0.245 4.583 4.350 -0.019 0.000 0.279 9 E C -1.445 175.128 176.600 -0.044 0.000 1.018 9 E CA -1.012 55.375 56.400 -0.022 0.000 0.816 9 E CB 1.057 30.741 29.700 -0.026 0.000 1.356 9 E HN -0.213 nan 8.360 nan 0.000 0.462 10 K N 1.134 121.503 120.400 -0.053 0.000 2.524 10 K HA 0.111 4.420 4.320 -0.019 0.000 0.279 10 K C -0.414 176.097 176.600 -0.147 0.000 0.993 10 K CA 0.519 56.728 56.287 -0.131 0.000 1.030 10 K CB 0.182 32.599 32.500 -0.138 0.000 0.891 10 K HN 0.318 nan 8.250 nan 0.000 0.488 11 L N 1.980 123.095 121.223 -0.180 0.000 2.385 11 L HA 0.322 4.650 4.340 -0.019 0.000 0.273 11 L C -0.276 176.391 176.870 -0.339 0.000 0.990 11 L CA -0.693 54.000 54.840 -0.245 0.000 0.821 11 L CB 2.071 44.053 42.059 -0.128 0.000 1.279 11 L HN 0.735 nan 8.230 nan 0.000 0.412 12 S N 1.308 116.691 115.700 -0.528 0.000 2.542 12 S HA 0.865 5.324 4.470 -0.019 0.000 0.293 12 S C -1.036 173.172 174.600 -0.653 0.000 1.089 12 S CA -0.683 57.278 58.200 -0.398 0.000 0.961 12 S CB 1.860 64.955 63.200 -0.174 0.000 1.062 12 S HN 0.304 nan 8.310 nan 0.000 0.483 13 F N 0.268 120.267 119.950 0.080 0.000 2.588 13 F HA 0.710 5.226 4.527 -0.018 0.000 0.310 13 F C -0.067 175.783 175.800 0.082 0.000 1.082 13 F CA -0.619 57.457 58.000 0.128 0.000 0.929 13 F CB 2.206 41.385 39.000 0.297 0.000 1.254 13 F HN 0.909 nan 8.300 nan 0.000 0.455 14 E N 0.485 120.828 120.200 0.238 0.000 2.433 14 E HA 0.895 5.234 4.350 -0.019 0.000 0.278 14 E C -0.731 175.920 176.600 0.086 0.000 0.976 14 E CA -1.348 55.104 56.400 0.087 0.000 0.793 14 E CB 2.734 32.520 29.700 0.142 0.000 1.311 14 E HN 0.969 nan 8.360 nan 0.000 0.460 15 G N -0.151 108.623 108.800 -0.043 0.000 2.343 15 G HA2 0.281 4.229 3.960 -0.019 0.000 0.289 15 G HA3 0.281 4.229 3.960 -0.019 0.000 0.289 15 G C -1.485 173.403 174.900 -0.020 0.000 1.295 15 G CA -0.366 44.767 45.100 0.054 0.000 0.869 15 G HN 0.743 nan 8.290 nan 0.000 0.522 16 V N 0.161 120.097 119.914 0.038 0.000 3.003 16 V HA 0.703 4.812 4.120 -0.019 0.000 0.305 16 V C 1.105 177.186 176.094 -0.021 0.000 1.078 16 V CA 0.713 63.025 62.300 0.019 0.000 1.083 16 V CB 1.329 33.171 31.823 0.032 0.000 1.039 16 V HN 1.779 nan 8.190 nan 0.000 0.481 17 G N 3.996 112.778 108.800 -0.030 0.000 2.356 17 G HA2 0.394 4.342 3.960 -0.019 0.000 0.298 17 G HA3 0.394 4.342 3.960 -0.019 0.000 0.298 17 G C 0.581 175.441 174.900 -0.066 0.000 1.145 17 G CA -0.313 44.761 45.100 -0.042 0.000 0.850 17 G HN 0.936 nan 8.290 nan 0.000 0.487 18 I N 0.858 121.350 120.570 -0.130 0.000 2.286 18 I HA -0.164 3.994 4.170 -0.019 0.000 0.248 18 I C 1.894 177.854 176.117 -0.262 0.000 1.115 18 I CA 1.048 62.211 61.300 -0.228 0.000 1.392 18 I CB 0.196 37.989 38.000 -0.345 0.000 1.065 18 I HN 0.554 nan 8.210 nan 0.000 0.418 19 H N -0.585 118.455 119.070 -0.050 0.000 2.418 19 H HA 0.015 4.559 4.556 -0.020 0.000 0.300 19 H C 2.331 177.625 175.328 -0.057 0.000 1.041 19 H CA 1.897 57.911 56.048 -0.057 0.000 1.364 19 H CB -0.424 29.306 29.762 -0.054 0.000 1.439 19 H HN 0.404 nan 8.280 nan 0.000 0.540 20 T N -2.530 112.064 114.554 0.068 0.000 3.043 20 T HA 0.122 4.461 4.350 -0.019 0.000 0.263 20 T C 1.891 176.596 174.700 0.009 0.000 1.094 20 T CA 1.086 63.198 62.100 0.021 0.000 1.127 20 T CB -0.186 68.684 68.868 0.002 0.000 0.905 20 T HN 0.489 nan 8.240 nan 0.000 0.490 21 G N 1.419 110.220 108.800 0.003 0.000 2.184 21 G HA2 -0.259 3.689 3.960 -0.019 0.000 0.264 21 G HA3 -0.259 3.689 3.960 -0.019 0.000 0.264 21 G C -0.160 174.754 174.900 0.022 0.000 0.975 21 G CA 0.385 45.487 45.100 0.003 0.000 0.642 21 G HN 0.705 nan 8.290 nan 0.000 0.536 22 E N -0.796 119.418 120.200 0.024 0.000 2.318 22 E HA 0.536 4.875 4.350 -0.019 0.000 0.265 22 E C -0.166 176.479 176.600 0.074 0.000 1.069 22 E CA -0.986 55.445 56.400 0.052 0.000 0.893 22 E CB 1.053 30.774 29.700 0.035 0.000 1.076 22 E HN 0.362 nan 8.360 nan 0.000 0.414 23 Y N 1.406 121.711 120.300 0.008 0.000 2.304 23 Y HA 0.288 4.826 4.550 -0.019 0.000 0.327 23 Y C -0.377 175.538 175.900 0.025 0.000 1.209 23 Y CA -0.092 58.019 58.100 0.018 0.000 1.299 23 Y CB 0.795 39.264 38.460 0.017 0.000 1.249 23 Y HN 0.554 nan 8.280 nan 0.000 0.519 24 S N 5.064 120.157 115.700 -1.011 0.000 2.625 24 S HA 0.603 5.061 4.470 -0.019 0.000 0.271 24 S C -1.626 172.523 174.600 -0.750 0.000 1.161 24 S CA -1.274 56.508 58.200 -0.697 0.000 0.820 24 S CB 2.168 65.215 63.200 -0.255 0.000 1.137 24 S HN 0.834 nan 8.310 nan 0.000 0.470 25 K N 0.449 120.659 120.400 -0.317 0.000 2.508 25 K HA 0.707 5.016 4.320 -0.019 0.000 0.260 25 K C -1.947 174.672 176.600 0.031 0.000 0.949 25 K CA -0.902 55.323 56.287 -0.102 0.000 0.834 25 K CB 1.566 34.066 32.500 -0.001 0.000 1.365 25 K HN 0.779 nan 8.250 nan 0.000 0.437 26 L N 3.483 124.776 121.223 0.117 0.000 2.354 26 L HA 0.599 4.928 4.340 -0.019 0.000 0.269 26 L C -0.985 175.950 176.870 0.109 0.000 1.005 26 L CA -1.270 53.657 54.840 0.144 0.000 0.819 26 L CB 1.855 44.043 42.059 0.215 0.000 1.311 26 L HN 0.529 nan 8.230 nan 0.000 0.423 27 I N 2.980 123.572 120.570 0.038 0.000 2.503 27 I HA 0.335 4.493 4.170 -0.019 0.000 0.282 27 I C -0.331 175.645 176.117 -0.236 0.000 1.059 27 I CA 0.025 61.250 61.300 -0.125 0.000 1.081 27 I CB 1.641 39.547 38.000 -0.156 0.000 1.210 27 I HN 0.341 nan 8.210 nan 0.000 0.450 28 I N 5.601 126.057 120.570 -0.190 0.000 2.337 28 I HA 0.209 4.368 4.170 -0.019 0.000 0.291 28 I C -0.011 175.943 176.117 -0.272 0.000 1.046 28 I CA -0.281 60.926 61.300 -0.156 0.000 1.324 28 I CB 0.107 38.089 38.000 -0.031 0.000 1.409 28 I HN 0.436 nan 8.210 nan 0.000 0.494 29 H N 6.884 125.937 119.070 -0.029 0.000 2.463 29 H HA 0.371 4.915 4.556 -0.019 0.000 0.332 29 H C -2.294 173.008 175.328 -0.043 0.000 1.127 29 H CA -2.111 53.915 56.048 -0.037 0.000 1.238 29 H CB 1.614 31.349 29.762 -0.046 0.000 1.478 29 H HN 0.251 nan 8.280 nan 0.000 0.499 30 P HA 0.084 nan 4.420 nan 0.000 0.272 30 P C -0.102 177.209 177.300 0.019 0.000 1.223 30 P CA 0.052 63.172 63.100 0.032 0.000 0.784 30 P CB 1.108 32.822 31.700 0.023 0.000 0.923 31 E N 0.745 120.940 120.200 -0.008 0.000 2.433 31 E HA 0.259 4.598 4.350 -0.019 0.000 0.278 31 E C -0.576 176.006 176.600 -0.030 0.000 0.976 31 E CA -0.803 55.580 56.400 -0.027 0.000 0.793 31 E CB 1.824 31.499 29.700 -0.041 0.000 1.311 31 E HN 0.413 nan 8.360 nan 0.000 0.460 32 K N 0.165 120.542 120.400 -0.038 0.000 2.109 32 K HA 0.483 4.791 4.320 -0.019 0.000 0.243 32 K C -0.352 176.226 176.600 -0.035 0.000 1.006 32 K CA -0.711 55.557 56.287 -0.033 0.000 0.917 32 K CB 0.682 33.162 32.500 -0.034 0.000 1.081 32 K HN 0.079 nan 8.250 nan 0.000 0.468 33 E N 0.013 120.197 120.200 -0.027 0.000 2.653 33 E HA 0.016 4.355 4.350 -0.019 0.000 0.264 33 E C 0.975 177.556 176.600 -0.033 0.000 0.949 33 E CA 2.023 58.407 56.400 -0.026 0.000 0.953 33 E CB -0.115 29.574 29.700 -0.019 0.000 0.925 33 E HN 0.876 nan 8.360 nan 0.000 0.475 34 G N 2.027 110.806 108.800 -0.035 0.000 2.225 34 G HA2 -0.370 3.579 3.960 -0.019 0.000 0.254 34 G HA3 -0.370 3.579 3.960 -0.019 0.000 0.254 34 G C 1.285 176.153 174.900 -0.053 0.000 0.988 34 G CA 0.573 45.650 45.100 -0.039 0.000 0.625 34 G HN 0.546 nan 8.290 nan 0.000 0.527 35 T N 0.556 115.073 114.554 -0.062 0.000 2.674 35 T HA 0.353 4.692 4.350 -0.019 0.000 0.265 35 T C 2.002 176.646 174.700 -0.094 0.000 1.039 35 T CA 2.396 64.446 62.100 -0.083 0.000 1.150 35 T CB -0.602 68.216 68.868 -0.083 0.000 0.864 35 T HN 2.332 nan 8.240 nan 0.000 0.427 36 G N 0.874 109.618 108.800 -0.093 0.000 2.685 36 G HA2 -0.073 3.876 3.960 -0.019 0.000 0.387 36 G HA3 -0.073 3.876 3.960 -0.019 0.000 0.387 36 G C -0.942 173.860 174.900 -0.164 0.000 1.324 36 G CA -0.821 44.206 45.100 -0.122 0.000 0.878 36 G HN 0.336 nan 8.290 nan 0.000 0.527 37 I N 1.648 122.071 120.570 -0.246 0.000 2.331 37 I HA 0.597 4.755 4.170 -0.019 0.000 0.292 37 I C 0.908 176.839 176.117 -0.310 0.000 0.998 37 I CA -0.128 60.983 61.300 -0.315 0.000 1.267 37 I CB 0.970 38.692 38.000 -0.463 0.000 1.386 37 I HN 0.891 nan 8.210 nan 0.000 0.476 38 R N 4.506 124.819 120.500 -0.312 0.000 2.707 38 R HA 0.657 4.985 4.340 -0.019 0.000 0.272 38 R C -1.912 174.221 176.300 -0.278 0.000 1.011 38 R CA -0.740 55.232 56.100 -0.215 0.000 0.893 38 R CB 1.460 31.735 30.300 -0.042 0.000 1.233 38 R HN 0.114 nan 8.270 nan 0.000 0.464 39 F N 0.927 120.865 119.950 -0.021 0.000 2.440 39 F HA 0.590 5.106 4.527 -0.019 0.000 0.328 39 F C -0.375 175.448 175.800 0.040 0.000 1.070 39 F CA -0.835 57.166 58.000 0.001 0.000 1.011 39 F CB 1.527 40.488 39.000 -0.065 0.000 1.226 39 F HN 0.435 nan 8.300 nan 0.000 0.491 40 F N 2.793 122.762 119.950 0.031 0.000 2.536 40 F HA 0.515 5.031 4.527 -0.019 0.000 0.322 40 F C -0.980 174.755 175.800 -0.108 0.000 1.144 40 F CA -0.774 57.098 58.000 -0.212 0.000 0.924 40 F CB 1.165 39.959 39.000 -0.343 0.000 1.181 40 F HN 0.385 nan 8.300 nan 0.000 0.438 41 K N 5.396 125.316 120.400 -0.799 0.000 2.581 41 K HA 0.292 4.601 4.320 -0.019 0.000 0.249 41 K C -0.700 175.498 176.600 -0.670 0.000 0.966 41 K CA -0.537 55.418 56.287 -0.553 0.000 0.811 41 K CB 0.954 33.299 32.500 -0.259 0.000 1.223 41 K HN 0.754 nan 8.250 nan 0.000 0.438 42 N N 2.789 121.171 118.700 -0.531 0.000 2.714 42 N HA -0.208 4.520 4.740 -0.019 0.000 0.252 42 N C 0.404 175.659 175.510 -0.424 0.000 1.014 42 N CA 1.619 54.455 53.050 -0.357 0.000 0.735 42 N CB -1.153 37.205 38.487 -0.215 0.000 0.924 42 N HN 1.125 nan 8.380 nan 0.000 0.540 43 G N -2.546 105.831 108.800 -0.706 0.000 2.153 43 G HA2 -0.300 3.649 3.960 -0.019 0.000 0.252 43 G HA3 -0.300 3.649 3.960 -0.019 0.000 0.252 43 G C -0.045 174.668 174.900 -0.311 0.000 0.994 43 G CA 0.459 45.373 45.100 -0.309 0.000 0.698 43 G HN 0.534 nan 8.290 nan 0.000 0.521 44 V N 0.051 119.573 119.914 -0.653 0.000 2.588 44 V HA 0.598 4.707 4.120 -0.019 0.000 0.304 44 V C -0.409 175.514 176.094 -0.284 0.000 1.042 44 V CA -1.286 60.854 62.300 -0.268 0.000 0.877 44 V CB 1.655 33.373 31.823 -0.176 0.000 0.996 44 V HN 0.217 nan 8.190 nan 0.000 0.425 45 Y N 4.505 124.887 120.300 0.137 0.000 2.326 45 Y HA 0.597 5.136 4.550 -0.019 0.000 0.337 45 Y C 0.310 176.213 175.900 0.005 0.000 1.023 45 Y CA -0.458 57.723 58.100 0.135 0.000 1.143 45 Y CB 1.290 39.826 38.460 0.127 0.000 1.183 45 Y HN 0.443 nan 8.280 nan 0.000 0.485 46 I N 6.686 127.279 120.570 0.039 0.000 2.405 46 I HA 0.313 4.471 4.170 -0.019 0.000 0.280 46 I C -2.557 173.376 176.117 -0.305 0.000 1.027 46 I CA -2.361 58.787 61.300 -0.253 0.000 1.161 46 I CB 1.303 39.244 38.000 -0.098 0.000 1.300 46 I HN 0.334 nan 8.210 nan 0.000 0.463 47 P HA 0.018 nan 4.420 nan 0.000 0.269 47 P C -0.044 177.134 177.300 -0.205 0.000 1.209 47 P CA -0.250 62.592 63.100 -0.431 0.000 0.776 47 P CB 0.763 32.175 31.700 -0.481 0.000 0.876 48 A N 4.236 127.006 122.820 -0.084 0.000 3.074 48 A HA 0.147 4.456 4.320 -0.019 0.000 0.251 48 A C 0.338 177.890 177.584 -0.053 0.000 1.695 48 A CA 0.105 52.149 52.037 0.012 0.000 1.343 48 A CB -0.894 18.047 19.000 -0.098 0.000 1.078 48 A HN 0.425 nan 8.150 nan 0.000 0.644 49 R N -0.906 119.619 120.500 0.041 0.000 2.807 49 R HA 0.392 4.720 4.340 -0.019 0.000 0.276 49 R C 0.872 177.169 176.300 -0.007 0.000 0.979 49 R CA -0.560 55.536 56.100 -0.006 0.000 0.928 49 R CB 0.856 31.137 30.300 -0.031 0.000 1.191 49 R HN 0.733 nan 8.270 nan 0.000 0.471 50 H N 0.128 119.207 119.070 0.016 0.000 2.457 50 H HA -0.101 4.444 4.556 -0.019 0.000 0.297 50 H C 0.662 175.944 175.328 -0.077 0.000 1.092 50 H CA 1.713 57.747 56.048 -0.024 0.000 1.309 50 H CB 0.034 29.766 29.762 -0.051 0.000 1.382 50 H HN 0.621 nan 8.280 nan 0.000 0.535 51 E N 0.207 120.065 120.200 -0.570 0.000 2.267 51 E HA -0.090 4.248 4.350 -0.019 0.000 0.197 51 E C 0.602 176.838 176.600 -0.607 0.000 0.998 51 E CA 1.132 57.202 56.400 -0.550 0.000 0.830 51 E CB -0.233 28.951 29.700 -0.860 0.000 0.751 51 E HN 0.676 nan 8.360 nan 0.000 0.491 52 F N -0.382 119.487 119.950 -0.135 0.000 2.693 52 F HA 0.148 4.663 4.527 -0.019 0.000 0.303 52 F C 0.397 176.172 175.800 -0.043 0.000 1.097 52 F CA -0.415 57.532 58.000 -0.089 0.000 1.330 52 F CB 0.295 39.211 39.000 -0.140 0.000 1.067 52 F HN -0.253 nan 8.300 nan 0.000 0.565 53 V N 1.695 121.655 119.914 0.077 0.000 2.655 53 V HA 0.029 4.137 4.120 -0.019 0.000 0.300 53 V C 1.057 177.178 176.094 0.045 0.000 1.044 53 V CA 0.327 62.657 62.300 0.049 0.000 1.095 53 V CB 1.261 33.104 31.823 0.034 0.000 0.952 53 V HN 0.241 nan 8.190 nan 0.000 0.485 54 V N 0.749 120.692 119.914 0.049 0.000 3.451 54 V HA 0.469 4.578 4.120 -0.019 0.000 0.288 54 V C 0.085 176.245 176.094 0.110 0.000 1.502 54 V CA 0.239 62.576 62.300 0.063 0.000 1.026 54 V CB -0.298 31.560 31.823 0.059 0.000 0.840 54 V HN 0.921 nan 8.190 nan 0.000 0.437 55 H N 0.452 119.496 119.070 -0.043 0.000 3.086 55 H HA 0.611 5.156 4.556 -0.019 0.000 0.353 55 H C -0.038 175.248 175.328 -0.068 0.000 1.134 55 H CA 0.637 56.651 56.048 -0.057 0.000 1.248 55 H CB 2.281 32.000 29.762 -0.073 0.000 1.878 55 H HN 0.145 nan 8.280 nan 0.000 0.527 56 T N 0.518 114.770 114.554 -0.502 0.000 3.399 56 T HA 0.269 4.607 4.350 -0.019 0.000 0.305 56 T C -0.444 174.041 174.700 -0.358 0.000 0.983 56 T CA -0.720 61.200 62.100 -0.300 0.000 0.967 56 T CB -0.327 68.459 68.868 -0.138 0.000 1.186 56 T HN 0.445 nan 8.240 nan 0.000 0.504 57 N N 3.106 121.387 118.700 -0.698 0.000 2.457 57 N HA 0.268 4.996 4.740 -0.019 0.000 0.250 57 N C -0.066 175.285 175.510 -0.265 0.000 0.982 57 N CA -0.344 52.399 53.050 -0.512 0.000 0.941 57 N CB 0.378 38.590 38.487 -0.458 0.000 1.120 57 N HN 0.280 nan 8.380 nan 0.000 0.505 58 H N -1.379 117.742 119.070 0.085 0.000 3.415 58 H HA -0.188 4.355 4.556 -0.022 0.000 0.213 58 H C -0.231 175.240 175.328 0.239 0.000 1.091 58 H CA 1.183 57.324 56.048 0.155 0.000 1.182 58 H CB -1.617 28.190 29.762 0.074 0.000 1.160 58 H HN 0.722 nan 8.280 nan 0.000 0.319 59 S N -2.077 113.717 115.700 0.156 0.000 2.707 59 S HA 0.387 4.845 4.470 -0.019 0.000 0.270 59 S C -0.678 173.726 174.600 -0.326 0.000 1.031 59 S CA -0.405 57.724 58.200 -0.118 0.000 0.866 59 S CB 2.200 65.461 63.200 0.102 0.000 1.114 59 S HN 0.147 nan 8.310 nan 0.000 0.465 60 T N 2.493 116.770 114.554 -0.461 0.000 2.756 60 T HA 0.626 4.965 4.350 -0.019 0.000 0.290 60 T C -1.489 173.108 174.700 -0.171 0.000 0.985 60 T CA -0.499 61.422 62.100 -0.298 0.000 0.955 60 T CB 0.695 69.375 68.868 -0.314 0.000 0.930 60 T HN 0.556 nan 8.240 nan 0.000 0.451 61 D N 2.896 123.246 120.400 -0.084 0.000 2.248 61 D HA 0.531 5.159 4.640 -0.019 0.000 0.246 61 D C -0.188 176.068 176.300 -0.072 0.000 1.027 61 D CA -0.480 53.470 54.000 -0.084 0.000 0.853 61 D CB 1.992 42.776 40.800 -0.027 0.000 1.243 61 D HN 0.314 nan 8.370 nan 0.000 0.462 62 L N 0.521 121.665 121.223 -0.132 0.000 2.330 62 L HA 0.850 5.179 4.340 -0.019 0.000 0.271 62 L C 0.748 177.593 176.870 -0.042 0.000 1.013 62 L CA -0.728 54.066 54.840 -0.076 0.000 0.816 62 L CB 2.133 44.089 42.059 -0.171 0.000 1.287 62 L HN 0.482 nan 8.230 nan 0.000 0.435 70 K N 3.896 124.021 120.400 -0.458 0.000 3.077 70 K HA -0.164 4.145 4.320 -0.019 0.000 0.264 70 K C 0.856 177.340 176.600 -0.193 0.000 1.008 70 K CA 1.319 57.356 56.287 -0.418 0.000 0.740 70 K CB -1.808 30.353 32.500 -0.565 0.000 1.273 70 K HN 1.925 nan 8.250 nan 0.000 0.477 71 G N -0.672 108.063 108.800 -0.108 0.000 2.179 71 G HA2 -0.294 3.655 3.960 -0.019 0.000 0.260 71 G HA3 -0.294 3.655 3.960 -0.019 0.000 0.260 71 G C -0.215 174.641 174.900 -0.074 0.000 0.977 71 G CA 0.397 45.450 45.100 -0.078 0.000 0.641 71 G HN 0.289 nan 8.290 nan 0.000 0.533 72 Q N 0.259 120.018 119.800 -0.070 0.000 2.333 72 Q HA 0.612 4.941 4.340 -0.019 0.000 0.265 72 Q C 0.408 176.375 176.000 -0.056 0.000 0.989 72 Q CA -0.206 55.549 55.803 -0.080 0.000 0.842 72 Q CB 1.399 30.068 28.738 -0.116 0.000 1.262 72 Q HN 0.611 nan 8.270 nan 0.000 0.451 73 R N 1.929 122.384 120.500 -0.075 0.000 2.778 73 R HA 0.753 5.082 4.340 -0.019 0.000 0.277 73 R C -0.244 175.982 176.300 -0.122 0.000 0.977 73 R CA -0.683 55.368 56.100 -0.082 0.000 0.950 73 R CB 1.806 32.063 30.300 -0.073 0.000 1.165 73 R HN 0.473 nan 8.270 nan 0.000 0.474 74 I N 1.918 122.388 120.570 -0.165 0.000 2.512 74 I HA 0.310 4.469 4.170 -0.019 0.000 0.287 74 I C -0.566 175.420 176.117 -0.218 0.000 1.069 74 I CA -0.774 60.393 61.300 -0.222 0.000 1.056 74 I CB 2.148 39.921 38.000 -0.379 0.000 1.229 74 I HN 0.349 nan 8.210 nan 0.000 0.429 75 K N 3.318 123.624 120.400 -0.158 0.000 2.098 75 K HA 0.549 4.858 4.320 -0.019 0.000 0.258 75 K C -0.204 176.326 176.600 -0.118 0.000 0.973 75 K CA -0.515 55.701 56.287 -0.117 0.000 0.898 75 K CB 1.262 33.726 32.500 -0.060 0.000 1.057 75 K HN 0.670 nan 8.250 nan 0.000 0.447 76 T N -0.473 114.016 114.554 -0.109 0.000 3.655 76 T HA -0.100 4.239 4.350 -0.019 0.000 0.396 76 T C 0.582 175.180 174.700 -0.170 0.000 0.764 76 T CA 0.707 62.722 62.100 -0.141 0.000 2.058 76 T CB -1.832 66.983 68.868 -0.089 0.000 1.737 76 T HN 0.585 nan 8.240 nan 0.000 0.746 77 V N -0.942 118.855 119.914 -0.195 0.000 3.649 77 V HA 0.057 4.166 4.120 -0.019 0.000 0.275 77 V C 2.360 178.425 176.094 -0.048 0.000 1.281 77 V CA 0.911 63.133 62.300 -0.129 0.000 1.143 77 V CB 0.037 31.718 31.823 -0.237 0.000 0.892 77 V HN 0.768 nan 8.190 nan 0.000 0.441 78 E N 1.359 121.481 120.200 -0.131 0.000 2.085 78 E HA -0.312 4.026 4.350 -0.019 0.000 0.194 78 E C 1.825 178.429 176.600 0.007 0.000 0.994 78 E CA 2.326 58.679 56.400 -0.079 0.000 0.801 78 E CB -0.867 28.779 29.700 -0.090 0.000 0.743 78 E HN 0.845 nan 8.360 nan 0.000 0.453 79 H N -0.065 119.028 119.070 0.038 0.000 2.363 79 H HA 0.019 4.563 4.556 -0.020 0.000 0.301 79 H C 2.227 177.681 175.328 0.211 0.000 1.074 79 H CA 0.725 56.871 56.048 0.163 0.000 1.354 79 H CB 0.141 30.212 29.762 0.516 0.000 1.397 79 H HN 0.120 nan 8.280 nan 0.000 0.516 80 I N 1.177 121.886 120.570 0.231 0.000 2.315 80 I HA -0.188 3.971 4.170 -0.019 0.000 0.248 80 I C 1.870 177.973 176.117 -0.022 0.000 1.117 80 I CA 1.148 62.365 61.300 -0.138 0.000 1.404 80 I CB -0.257 37.497 38.000 -0.410 0.000 1.071 80 I HN 0.191 nan 8.210 nan 0.000 0.419 81 L N -0.755 120.504 121.223 0.060 0.000 2.141 81 L HA -0.153 4.176 4.340 -0.019 0.000 0.209 81 L C 2.614 179.579 176.870 0.160 0.000 1.094 81 L CA 1.389 56.309 54.840 0.133 0.000 0.763 81 L CB -0.751 41.390 42.059 0.137 0.000 0.908 81 L HN 0.279 nan 8.230 nan 0.000 0.437 82 S N -0.241 115.441 115.700 -0.031 0.000 2.356 82 S HA -0.147 4.312 4.470 -0.019 0.000 0.223 82 S C 1.995 176.586 174.600 -0.016 0.000 1.032 82 S CA 1.268 59.353 58.200 -0.191 0.000 1.005 82 S CB -0.094 62.593 63.200 -0.855 0.000 0.867 82 S HN 0.168 nan 8.310 nan 0.000 0.449 83 V N 2.266 122.258 119.914 0.130 0.000 2.287 83 V HA -0.169 3.939 4.120 -0.019 0.000 0.248 83 V C 2.419 178.627 176.094 0.190 0.000 1.053 83 V CA 1.935 64.398 62.300 0.272 0.000 1.027 83 V CB -0.717 31.321 31.823 0.358 0.000 0.646 83 V HN 0.475 nan 8.190 nan 0.000 0.447 84 L N -0.825 120.487 121.223 0.150 0.000 2.046 84 L HA -0.245 4.084 4.340 -0.019 0.000 0.208 84 L C 2.521 179.487 176.870 0.159 0.000 1.077 84 L CA 2.207 57.153 54.840 0.177 0.000 0.747 84 L CB -0.826 41.362 42.059 0.215 0.000 0.896 84 L HN 0.479 nan 8.230 nan 0.000 0.432 85 H N 0.174 119.159 119.070 -0.142 0.000 2.321 85 H HA -0.167 4.377 4.556 -0.020 0.000 0.300 85 H C 2.412 177.575 175.328 -0.276 0.000 1.087 85 H CA 1.351 56.990 56.048 -0.683 0.000 1.319 85 H CB 0.191 29.532 29.762 -0.702 0.000 1.379 85 H HN 0.211 nan 8.280 nan 0.000 0.501 86 L N 0.403 121.599 121.223 -0.046 0.000 2.083 86 L HA -0.184 4.145 4.340 -0.019 0.000 0.209 86 L C 2.167 179.114 176.870 0.128 0.000 1.083 86 L CA 0.782 55.617 54.840 -0.008 0.000 0.752 86 L CB -0.107 41.974 42.059 0.036 0.000 0.899 86 L HN 0.356 nan 8.230 nan 0.000 0.433 87 L N -0.941 120.373 121.223 0.150 0.000 2.591 87 L HA 0.023 4.352 4.340 -0.019 0.000 0.228 87 L C 0.672 177.604 176.870 0.103 0.000 1.133 87 L CA 0.112 55.034 54.840 0.135 0.000 0.880 87 L CB -0.154 41.963 42.059 0.096 0.000 1.033 87 L HN 0.273 nan 8.230 nan 0.000 0.450 88 E N 0.662 120.919 120.200 0.095 0.000 2.513 88 E HA -0.214 4.124 4.350 -0.019 0.000 0.257 88 E C -0.131 176.524 176.600 0.091 0.000 1.098 88 E CA -0.120 56.335 56.400 0.091 0.000 0.752 88 E CB -0.467 29.304 29.700 0.119 0.000 1.324 88 E HN 0.213 nan 8.360 nan 0.000 0.403 89 I N 1.386 122.022 120.570 0.110 0.000 2.436 89 I HA -0.004 4.155 4.170 -0.019 0.000 0.289 89 I C 1.937 178.139 176.117 0.141 0.000 1.083 89 I CA 1.145 62.501 61.300 0.094 0.000 1.372 89 I CB 0.595 38.639 38.000 0.074 0.000 1.408 89 I HN 0.199 nan 8.210 nan 0.000 0.516 90 T N 1.784 116.385 114.554 0.077 0.000 2.990 90 T HA 0.193 4.531 4.350 -0.019 0.000 0.250 90 T C 0.595 175.282 174.700 -0.021 0.000 1.041 90 T CA -0.075 62.061 62.100 0.060 0.000 1.010 90 T CB 0.281 69.164 68.868 0.026 0.000 1.003 90 T HN 0.467 nan 8.240 nan 0.000 0.499 91 N N 1.928 120.612 118.700 -0.027 0.000 2.576 91 N HA 0.536 5.264 4.740 -0.019 0.000 0.269 91 N C -1.164 174.315 175.510 -0.051 0.000 1.058 91 N CA -0.275 52.745 53.050 -0.050 0.000 0.860 91 N CB 2.534 40.998 38.487 -0.039 0.000 1.249 91 N HN 0.442 nan 8.380 nan 0.000 0.525 92 V N -1.105 118.761 119.914 -0.079 0.000 3.204 92 V HA 0.658 4.766 4.120 -0.019 0.000 0.298 92 V C -0.637 175.402 176.094 -0.091 0.000 1.328 92 V CA -0.618 61.640 62.300 -0.070 0.000 1.035 92 V CB 2.080 33.853 31.823 -0.083 0.000 1.095 92 V HN 0.306 nan 8.190 nan 0.000 0.442 93 T N 3.697 118.237 114.554 -0.025 0.000 2.786 93 T HA 0.649 4.987 4.350 -0.019 0.000 0.283 93 T C -0.238 174.462 174.700 -0.001 0.000 0.992 93 T CA -0.044 62.064 62.100 0.013 0.000 0.954 93 T CB 0.868 69.811 68.868 0.125 0.000 0.934 93 T HN 0.659 nan 8.240 nan 0.000 0.440 94 I N 3.364 123.859 120.570 -0.126 0.000 2.276 94 I HA 0.203 4.361 4.170 -0.019 0.000 0.290 94 I C 0.804 176.995 176.117 0.123 0.000 1.109 94 I CA -0.418 60.825 61.300 -0.094 0.000 1.229 94 I CB 0.311 38.092 38.000 -0.365 0.000 1.452 94 I HN 0.516 nan 8.210 nan 0.000 0.497 95 E N 4.493 124.805 120.200 0.187 0.000 2.417 95 E HA 0.178 4.517 4.350 -0.019 0.000 0.261 95 E C -0.838 175.879 176.600 0.194 0.000 1.000 95 E CA -0.022 56.542 56.400 0.273 0.000 0.919 95 E CB 1.160 31.045 29.700 0.308 0.000 0.955 95 E HN 0.291 nan 8.360 nan 0.000 0.455 96 V N 6.101 126.116 119.914 0.169 0.000 2.409 96 V HA 0.277 4.385 4.120 -0.019 0.000 0.291 96 V C -0.003 176.118 176.094 0.045 0.000 1.020 96 V CA -0.562 61.796 62.300 0.096 0.000 0.848 96 V CB 1.344 33.210 31.823 0.072 0.000 0.990 96 V HN 0.580 nan 8.190 nan 0.000 0.430 97 I N 5.280 125.872 120.570 0.037 0.000 2.316 97 I HA 0.707 4.866 4.170 -0.019 0.000 0.286 97 I C 0.847 176.956 176.117 -0.013 0.000 1.107 97 I CA 0.365 61.683 61.300 0.030 0.000 1.219 97 I CB 0.547 38.588 38.000 0.068 0.000 1.455 97 I HN 0.905 nan 8.210 nan 0.000 0.498 98 G N 4.478 113.264 108.800 -0.022 0.000 2.340 98 G HA2 -0.082 3.867 3.960 -0.019 0.000 0.282 98 G HA3 -0.082 3.867 3.960 -0.019 0.000 0.282 98 G C -0.499 174.370 174.900 -0.052 0.000 1.312 98 G CA -0.689 44.390 45.100 -0.036 0.000 0.942 98 G HN 0.359 nan 8.290 nan 0.000 0.495 99 N N 0.631 119.298 118.700 -0.055 0.000 2.187 99 N HA 0.208 4.937 4.740 -0.019 0.000 0.212 99 N C 0.095 175.557 175.510 -0.079 0.000 1.152 99 N CA 0.676 53.684 53.050 -0.069 0.000 0.872 99 N CB 1.935 40.387 38.487 -0.058 0.000 1.025 99 N HN 0.772 nan 8.380 nan 0.000 0.514 100 E N 0.365 120.521 120.200 -0.073 0.000 2.388 100 E HA 0.217 4.555 4.350 -0.019 0.000 0.280 100 E C -1.214 175.354 176.600 -0.054 0.000 1.019 100 E CA -0.635 55.723 56.400 -0.071 0.000 0.806 100 E CB 1.575 31.250 29.700 -0.041 0.000 1.246 100 E HN -0.237 nan 8.360 nan 0.000 0.443 101 I N 2.914 123.460 120.570 -0.040 0.000 2.529 101 I HA 0.220 4.378 4.170 -0.019 0.000 0.284 101 I C -2.068 174.079 176.117 0.051 0.000 1.082 101 I CA -2.271 59.045 61.300 0.028 0.000 1.406 101 I CB -0.033 38.002 38.000 0.058 0.000 1.405 101 I HN 0.416 nan 8.210 nan 0.000 0.548 102 P HA 0.061 nan 4.420 nan 0.000 0.267 102 P C 0.842 178.190 177.300 0.080 0.000 1.205 102 P CA -0.015 63.119 63.100 0.056 0.000 0.765 102 P CB 0.765 32.511 31.700 0.078 0.000 0.828 103 I N 4.665 125.248 120.570 0.022 0.000 2.761 103 I HA -0.104 4.054 4.170 -0.019 0.000 0.261 103 I C 1.180 177.290 176.117 -0.010 0.000 1.198 103 I CA 1.066 62.383 61.300 0.029 0.000 1.482 103 I CB -0.600 37.388 38.000 -0.020 0.000 1.100 103 I HN 0.374 nan 8.210 nan 0.000 0.445 104 L N -0.172 121.026 121.223 -0.041 0.000 6.223 104 L HA -0.420 3.909 4.340 -0.019 0.000 0.053 104 L C 1.208 178.047 176.870 -0.051 0.000 2.244 104 L CA 1.588 56.386 54.840 -0.070 0.000 1.647 104 L CB -1.617 40.321 42.059 -0.202 0.000 2.769 104 L HN 0.401 nan 8.230 nan 0.000 1.016 105 D N 0.936 121.298 120.400 -0.063 0.000 2.328 105 D HA 0.155 4.783 4.640 -0.019 0.000 0.226 105 D C 1.257 177.519 176.300 -0.064 0.000 1.066 105 D CA 0.981 54.952 54.000 -0.049 0.000 0.861 105 D CB 0.663 41.445 40.800 -0.031 0.000 0.912 105 D HN 0.954 nan 8.370 nan 0.000 0.521 106 G N 0.002 108.775 108.800 -0.046 0.000 2.194 106 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.236 106 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.236 106 G C 0.461 175.320 174.900 -0.068 0.000 0.987 106 G CA 0.532 45.617 45.100 -0.025 0.000 0.635 106 G HN 0.832 nan 8.290 nan 0.000 0.520 107 S N -1.350 114.272 115.700 -0.131 0.000 2.786 107 S HA 0.753 5.211 4.470 -0.019 0.000 0.302 107 S C 1.139 175.589 174.600 -0.249 0.000 1.080 107 S CA 0.408 58.440 58.200 -0.280 0.000 0.925 107 S CB 1.526 64.578 63.200 -0.247 0.000 1.325 107 S HN 1.459 nan 8.310 nan 0.000 0.576 108 G N -0.890 107.697 108.800 -0.354 0.000 3.453 108 G HA2 0.126 4.074 3.960 -0.019 0.000 0.263 108 G HA3 0.126 4.074 3.960 -0.019 0.000 0.263 108 G C 0.788 175.744 174.900 0.095 0.000 1.060 108 G CA -0.391 44.729 45.100 0.034 0.000 0.793 108 G HN 0.694 nan 8.290 nan 0.000 0.532 109 W N 1.174 122.385 121.300 -0.148 0.000 2.317 109 W HA -0.163 4.485 4.660 -0.019 0.000 0.318 109 W C 1.728 178.286 176.519 0.065 0.000 1.227 109 W CA 1.654 58.986 57.345 -0.022 0.000 1.269 109 W CB 0.064 29.485 29.460 -0.065 0.000 1.155 109 W HN 0.420 nan 8.180 nan 0.000 0.484 110 E N -0.306 119.798 120.200 -0.160 0.000 2.077 110 E HA -0.240 4.099 4.350 -0.019 0.000 0.193 110 E C 2.239 178.821 176.600 -0.031 0.000 0.989 110 E CA 1.886 58.170 56.400 -0.194 0.000 0.800 110 E CB -0.856 28.782 29.700 -0.104 0.000 0.746 110 E HN 0.317 nan 8.360 nan 0.000 0.452 111 F N -0.642 119.225 119.950 -0.139 0.000 2.075 111 F HA -0.247 4.268 4.527 -0.020 0.000 0.297 111 F C 2.427 178.207 175.800 -0.034 0.000 1.113 111 F CA 0.849 58.703 58.000 -0.244 0.000 1.218 111 F CB -0.465 38.398 39.000 -0.229 0.000 0.984 111 F HN 0.158 nan 8.300 nan 0.000 0.472 112 Y N 1.580 121.926 120.300 0.078 0.000 2.081 112 Y HA -0.278 4.260 4.550 -0.019 0.000 0.280 112 Y C 2.456 178.272 175.900 -0.141 0.000 1.163 112 Y CA 1.779 59.874 58.100 -0.010 0.000 1.135 112 Y CB -0.484 37.975 38.460 -0.001 0.000 0.970 112 Y HN -0.018 nan 8.280 nan 0.000 0.498 113 E N 0.075 120.049 120.200 -0.376 0.000 2.077 113 E HA -0.202 4.136 4.350 -0.019 0.000 0.193 113 E C 2.399 178.859 176.600 -0.234 0.000 0.989 113 E CA 1.155 57.271 56.400 -0.472 0.000 0.800 113 E CB -0.762 28.510 29.700 -0.713 0.000 0.746 113 E HN 0.565 nan 8.360 nan 0.000 0.452 114 A N 1.371 124.151 122.820 -0.067 0.000 1.841 114 A HA -0.139 4.169 4.320 -0.019 0.000 0.214 114 A C 2.380 179.974 177.584 0.017 0.000 1.195 114 A CA 1.287 53.347 52.037 0.038 0.000 0.611 114 A CB -0.787 18.366 19.000 0.254 0.000 0.835 114 A HN 0.164 nan 8.150 nan 0.000 0.443 115 I N -0.933 119.675 120.570 0.064 0.000 2.208 115 I HA -0.277 3.881 4.170 -0.019 0.000 0.245 115 I C 2.710 178.776 176.117 -0.085 0.000 1.097 115 I CA 1.738 63.047 61.300 0.015 0.000 1.363 115 I CB -0.401 37.624 38.000 0.041 0.000 1.051 115 I HN 0.378 nan 8.210 nan 0.000 0.413 116 R N 2.217 122.588 120.500 -0.215 0.000 2.119 116 R HA -0.217 4.112 4.340 -0.019 0.000 0.246 116 R C 1.696 177.905 176.300 -0.153 0.000 1.146 116 R CA 1.945 57.878 56.100 -0.280 0.000 0.962 116 R CB -0.152 29.817 30.300 -0.552 0.000 0.863 116 R HN 0.434 nan 8.270 nan 0.000 0.442 117 K N -0.343 119.982 120.400 -0.125 0.000 2.596 117 K HA 0.165 4.474 4.320 -0.019 0.000 0.211 117 K C -0.358 176.212 176.600 -0.049 0.000 1.046 117 K CA -0.162 56.081 56.287 -0.074 0.000 1.202 117 K CB 0.173 32.634 32.500 -0.066 0.000 0.925 117 K HN 0.054 nan 8.250 nan 0.000 0.486 121 L N 5.565 126.789 121.223 0.001 0.000 2.377 121 L HA 0.564 4.892 4.340 -0.019 0.000 0.270 121 L C -0.691 176.183 176.870 0.007 0.000 0.991 121 L CA -0.037 54.804 54.840 0.002 0.000 0.851 121 L CB 1.175 43.234 42.059 -0.001 0.000 1.218 121 L HN 0.467 nan 8.230 nan 0.000 0.420 122 N N 3.051 121.758 118.700 0.010 0.000 2.479 122 N HA 0.353 5.082 4.740 -0.019 0.000 0.257 122 N C -0.613 174.902 175.510 0.010 0.000 1.232 122 N CA 0.023 53.082 53.050 0.014 0.000 0.920 122 N CB 0.586 39.085 38.487 0.020 0.000 1.105 122 N HN 0.651 nan 8.380 nan 0.000 0.444 123 Q N 0.264 120.069 119.800 0.009 0.000 2.814 123 Q HA 0.424 4.753 4.340 -0.019 0.000 0.283 123 Q C -0.660 175.344 176.000 0.007 0.000 1.071 123 Q CA -0.934 54.871 55.803 0.004 0.000 0.849 123 Q CB 1.030 29.767 28.738 -0.001 0.000 1.437 123 Q HN 0.481 nan 8.270 nan 0.000 0.492 124 N N 1.565 120.267 118.700 0.003 0.000 3.052 124 N HA 0.179 4.907 4.740 -0.019 0.000 0.302 124 N C -1.000 174.513 175.510 0.005 0.000 1.332 124 N CA 0.117 53.170 53.050 0.006 0.000 1.129 124 N CB 0.150 38.639 38.487 0.003 0.000 1.436 124 N HN 0.356 nan 8.380 nan 0.000 0.536 125 R N 0.426 120.930 120.500 0.007 0.000 2.579 125 R HA 0.097 4.426 4.340 -0.019 0.000 0.260 125 R C -1.355 174.951 176.300 0.011 0.000 1.103 125 R CA -0.607 55.496 56.100 0.006 0.000 0.942 125 R CB 1.648 31.946 30.300 -0.003 0.000 1.251 125 R HN 0.022 nan 8.270 nan 0.000 0.450 126 E N 3.756 123.969 120.200 0.021 0.000 2.338 126 E HA 0.162 4.500 4.350 -0.019 0.000 0.272 126 E C -0.457 176.146 176.600 0.005 0.000 1.029 126 E CA -0.178 56.245 56.400 0.038 0.000 0.872 126 E CB 0.651 30.388 29.700 0.062 0.000 1.015 126 E HN 0.445 nan 8.360 nan 0.000 0.417 127 I N 3.490 124.038 120.570 -0.037 0.000 2.648 127 I HA -0.017 4.141 4.170 -0.019 0.000 0.284 127 I C 0.523 176.546 176.117 -0.158 0.000 1.153 127 I CA 0.503 61.668 61.300 -0.225 0.000 1.426 127 I CB 0.518 38.131 38.000 -0.645 0.000 1.381 127 I HN 0.535 nan 8.210 nan 0.000 0.571 128 D N 7.445 127.772 120.400 -0.123 0.000 2.518 128 D HA 0.129 4.758 4.640 -0.019 0.000 0.230 128 D C -0.567 175.755 176.300 0.037 0.000 1.138 128 D CA -0.426 53.584 54.000 0.015 0.000 0.964 128 D CB 0.192 41.008 40.800 0.026 0.000 1.011 128 D HN 0.188 nan 8.370 nan 0.000 0.517 129 Y N 1.215 121.579 120.300 0.106 0.000 2.550 129 Y HA 0.045 4.583 4.550 -0.019 0.000 0.343 129 Y C 0.621 176.620 175.900 0.166 0.000 1.245 129 Y CA -0.168 58.025 58.100 0.155 0.000 1.462 129 Y CB 0.352 38.899 38.460 0.144 0.000 1.340 129 Y HN 0.257 nan 8.280 nan 0.000 0.604 130 F N 2.860 122.979 119.950 0.282 0.000 2.421 130 F HA 0.483 4.999 4.527 -0.019 0.000 0.358 130 F C -0.780 175.156 175.800 0.226 0.000 1.115 130 F CA -0.705 57.423 58.000 0.212 0.000 1.160 130 F CB 0.191 39.309 39.000 0.197 0.000 1.123 130 F HN 0.103 nan 8.300 nan 0.000 0.508 131 V N 7.343 127.156 119.914 -0.169 0.000 2.384 131 V HA 0.214 4.322 4.120 -0.019 0.000 0.287 131 V C -0.277 175.755 176.094 -0.104 0.000 1.020 131 V CA -1.012 61.275 62.300 -0.021 0.000 0.850 131 V CB 1.363 33.170 31.823 -0.026 0.000 0.987 131 V HN 0.513 nan 8.190 nan 0.000 0.436 132 V N 5.372 125.348 119.914 0.103 0.000 2.458 132 V HA 0.040 4.148 4.120 -0.019 0.000 0.287 132 V C 1.189 177.279 176.094 -0.007 0.000 1.009 132 V CA 0.480 62.835 62.300 0.092 0.000 1.091 132 V CB 0.249 32.102 31.823 0.049 0.000 0.960 132 V HN 1.010 nan 8.190 nan 0.000 0.476 133 E N 3.247 123.431 120.200 -0.026 0.000 2.166 133 E HA 0.042 4.381 4.350 -0.019 0.000 0.192 133 E C 0.438 177.025 176.600 -0.021 0.000 0.967 133 E CA 0.493 56.872 56.400 -0.035 0.000 0.840 133 E CB 0.413 30.085 29.700 -0.048 0.000 0.795 133 E HN 0.941 nan 8.360 nan 0.000 0.470 134 E N 0.426 120.621 120.200 -0.008 0.000 2.367 134 E HA 0.411 4.749 4.350 -0.019 0.000 0.273 134 E C -2.905 173.690 176.600 -0.008 0.000 0.903 134 E CA -2.744 53.651 56.400 -0.009 0.000 0.764 134 E CB 1.635 31.334 29.700 -0.002 0.000 1.252 134 E HN -0.283 nan 8.360 nan 0.000 0.446 135 P HA 0.119 nan 4.420 nan 0.000 0.267 135 P C -0.812 176.490 177.300 0.003 0.000 1.200 135 P CA 0.196 63.286 63.100 -0.017 0.000 0.772 135 P CB 0.436 32.125 31.700 -0.019 0.000 0.855 136 I N 1.881 122.457 120.570 0.012 0.000 2.842 136 I HA 0.458 4.616 4.170 -0.019 0.000 0.297 136 I C -1.745 174.402 176.117 0.050 0.000 1.380 136 I CA -0.793 60.528 61.300 0.035 0.000 1.018 136 I CB 1.431 39.463 38.000 0.054 0.000 1.311 136 I HN 0.169 nan 8.210 nan 0.000 0.439 137 I N 6.995 127.597 120.570 0.053 0.000 2.686 137 I HA 0.555 4.714 4.170 -0.019 0.000 0.295 137 I C -0.994 175.161 176.117 0.064 0.000 1.114 137 I CA -0.971 60.370 61.300 0.068 0.000 1.038 137 I CB 2.185 40.219 38.000 0.057 0.000 1.238 137 I HN 0.344 nan 8.210 nan 0.000 0.420 138 V N 1.338 121.297 119.914 0.075 0.000 2.656 138 V HA 0.689 4.798 4.120 -0.019 0.000 0.307 138 V C -0.802 175.330 176.094 0.063 0.000 1.051 138 V CA -0.431 61.905 62.300 0.060 0.000 0.893 138 V CB 1.845 33.702 31.823 0.057 0.000 0.999 138 V HN 0.811 nan 8.190 nan 0.000 0.426 139 E N 2.121 122.351 120.200 0.051 0.000 2.359 139 E HA 0.680 5.019 4.350 -0.019 0.000 0.266 139 E C -1.631 174.992 176.600 0.038 0.000 0.920 139 E CA -0.713 55.719 56.400 0.054 0.000 0.788 139 E CB 2.491 32.223 29.700 0.053 0.000 1.279 139 E HN 0.863 nan 8.360 nan 0.000 0.438 140 D N 1.797 122.220 120.400 0.038 0.000 2.296 140 D HA 0.029 4.658 4.640 -0.019 0.000 0.224 140 D C -1.322 174.991 176.300 0.022 0.000 1.324 140 D CA -0.145 53.869 54.000 0.023 0.000 0.940 140 D CB 0.493 41.301 40.800 0.014 0.000 1.492 140 D HN 0.624 nan 8.370 nan 0.000 0.531 141 E N 1.544 121.758 120.200 0.024 0.000 2.272 141 E HA -0.224 4.115 4.350 -0.019 0.000 0.160 141 E C 1.020 177.639 176.600 0.030 0.000 1.627 141 E CA 0.992 57.405 56.400 0.023 0.000 0.641 141 E CB -1.055 28.652 29.700 0.011 0.000 1.060 141 E HN 0.909 nan 8.360 nan 0.000 0.324 142 G N 1.044 109.880 108.800 0.060 0.000 2.579 142 G HA2 -0.391 3.558 3.960 -0.019 0.000 0.222 142 G HA3 -0.391 3.558 3.960 -0.019 0.000 0.222 142 G C 0.383 175.361 174.900 0.131 0.000 1.201 142 G CA 0.181 45.342 45.100 0.103 0.000 0.710 142 G HN 0.391 nan 8.290 nan 0.000 0.516 143 R N 0.452 120.973 120.500 0.035 0.000 2.590 143 R HA 0.670 4.998 4.340 -0.019 0.000 0.274 143 R C -0.055 176.298 176.300 0.088 0.000 1.061 143 R CA 0.457 56.557 56.100 0.001 0.000 1.081 143 R CB 0.950 31.229 30.300 -0.036 0.000 0.984 143 R HN 0.571 nan 8.270 nan 0.000 0.448 144 L N 3.124 124.416 121.223 0.116 0.000 2.549 144 L HA 0.531 4.860 4.340 -0.019 0.000 0.259 144 L C -1.640 175.299 176.870 0.115 0.000 0.934 144 L CA -0.596 54.330 54.840 0.144 0.000 0.865 144 L CB 1.653 43.842 42.059 0.217 0.000 1.352 144 L HN 0.602 nan 8.230 nan 0.000 0.410 145 I N 4.232 124.871 120.570 0.116 0.000 2.498 145 I HA 0.476 4.635 4.170 -0.019 0.000 0.290 145 I C -0.944 175.281 176.117 0.180 0.000 1.032 145 I CA -0.642 60.737 61.300 0.131 0.000 1.073 145 I CB 2.172 40.246 38.000 0.125 0.000 1.251 145 I HN 0.531 nan 8.210 nan 0.000 0.426 146 K N 5.102 125.644 120.400 0.237 0.000 2.324 146 K HA 0.872 5.180 4.320 -0.019 0.000 0.253 146 K C -1.550 175.136 176.600 0.144 0.000 0.932 146 K CA -0.441 55.958 56.287 0.188 0.000 0.799 146 K CB 2.260 34.878 32.500 0.197 0.000 1.154 146 K HN 0.744 nan 8.250 nan 0.000 0.425 147 A N 3.512 126.350 122.820 0.029 0.000 2.414 147 A HA 0.584 4.892 4.320 -0.019 0.000 0.306 147 A C -1.491 175.983 177.584 -0.185 0.000 1.054 147 A CA -0.685 51.223 52.037 -0.215 0.000 0.724 147 A CB 1.150 20.033 19.000 -0.194 0.000 1.267 147 A HN 0.899 nan 8.150 nan 0.000 0.418 148 E N 1.433 121.470 120.200 -0.272 0.000 2.412 148 E HA 0.580 4.918 4.350 -0.019 0.000 0.279 148 E C -3.107 173.395 176.600 -0.164 0.000 0.984 148 E CA -2.249 54.059 56.400 -0.153 0.000 0.788 148 E CB 1.500 31.143 29.700 -0.095 0.000 1.277 148 E HN 0.250 nan 8.360 nan 0.000 0.455 149 P HA 0.005 nan 4.420 nan 0.000 0.266 149 P C -0.854 176.410 177.300 -0.060 0.000 1.186 149 P CA 0.342 63.402 63.100 -0.066 0.000 0.767 149 P CB 0.617 32.290 31.700 -0.044 0.000 0.820 150 S N 1.146 116.823 115.700 -0.038 0.000 2.556 150 S HA 0.160 4.618 4.470 -0.019 0.000 0.280 150 S C 0.111 174.703 174.600 -0.014 0.000 1.141 150 S CA -0.666 57.520 58.200 -0.024 0.000 0.883 150 S CB 0.639 63.830 63.200 -0.016 0.000 1.103 150 S HN 0.278 nan 8.310 nan 0.000 0.453 151 D N 1.989 122.374 120.400 -0.025 0.000 2.312 151 D HA 0.073 4.702 4.640 -0.019 0.000 0.211 151 D C 1.067 177.338 176.300 -0.049 0.000 0.964 151 D CA 1.341 55.316 54.000 -0.042 0.000 0.877 151 D CB 0.155 40.929 40.800 -0.044 0.000 0.924 151 D HN 0.750 nan 8.370 nan 0.000 0.515 152 T N -1.934 112.611 114.554 -0.016 0.000 2.887 152 T HA 0.470 4.809 4.350 -0.019 0.000 0.292 152 T C -0.473 174.274 174.700 0.079 0.000 1.087 152 T CA -1.050 61.052 62.100 0.003 0.000 1.009 152 T CB 2.220 71.078 68.868 -0.017 0.000 1.203 152 T HN -0.141 nan 8.240 nan 0.000 0.518 153 L N 1.458 122.760 121.223 0.133 0.000 2.283 153 L HA 0.555 4.884 4.340 -0.019 0.000 0.287 153 L C -0.007 177.020 176.870 0.263 0.000 1.073 153 L CA 0.132 55.126 54.840 0.257 0.000 0.822 153 L CB -0.108 42.111 42.059 0.267 0.000 1.186 153 L HN 0.897 nan 8.230 nan 0.000 0.436 154 E N 4.100 124.474 120.200 0.290 0.000 2.218 154 E HA 0.570 4.908 4.350 -0.019 0.000 0.263 154 E C -1.854 174.975 176.600 0.382 0.000 0.879 154 E CA -0.689 55.849 56.400 0.231 0.000 0.762 154 E CB 1.689 31.447 29.700 0.097 0.000 1.166 154 E HN 0.467 nan 8.360 nan 0.000 0.415 155 V N 3.782 123.948 119.914 0.421 0.000 2.483 155 V HA 0.403 4.511 4.120 -0.019 0.000 0.297 155 V C -0.350 175.943 176.094 0.333 0.000 1.027 155 V CA -0.619 61.918 62.300 0.396 0.000 0.855 155 V CB 1.942 33.952 31.823 0.312 0.000 0.995 155 V HN 0.721 nan 8.190 nan 0.000 0.424 156 T N 4.612 119.347 114.554 0.301 0.000 2.807 156 T HA 0.577 4.915 4.350 -0.019 0.000 0.279 156 T C -1.365 173.468 174.700 0.221 0.000 0.993 156 T CA -0.320 61.942 62.100 0.270 0.000 0.970 156 T CB 1.189 70.235 68.868 0.296 0.000 0.950 156 T HN 0.558 nan 8.240 nan 0.000 0.441 157 Y N 1.928 122.307 120.300 0.131 0.000 2.376 157 Y HA 0.509 5.046 4.550 -0.021 0.000 0.340 157 Y C -0.265 175.688 175.900 0.088 0.000 0.965 157 Y CA -0.815 57.311 58.100 0.043 0.000 1.078 157 Y CB 1.365 39.889 38.460 0.107 0.000 1.193 157 Y HN 0.586 nan 8.280 nan 0.000 0.452 158 E N 4.056 124.019 120.200 -0.396 0.000 2.182 158 E HA 0.492 4.831 4.350 -0.019 0.000 0.258 158 E C -0.852 175.628 176.600 -0.200 0.000 0.879 158 E CA -0.732 55.654 56.400 -0.023 0.000 0.754 158 E CB 1.029 30.871 29.700 0.236 0.000 1.162 158 E HN 0.923 nan 8.360 nan 0.000 0.419 159 G N 2.932 111.790 108.800 0.097 0.000 2.389 159 G HA2 0.309 4.258 3.960 -0.019 0.000 0.328 159 G HA3 0.309 4.258 3.960 -0.019 0.000 0.328 159 G C -0.916 173.821 174.900 -0.271 0.000 1.133 159 G CA -0.440 44.571 45.100 -0.149 0.000 0.891 159 G HN 0.537 nan 8.290 nan 0.000 0.485 160 E N 1.628 121.444 120.200 -0.641 0.000 2.402 160 E HA 0.390 4.729 4.350 -0.019 0.000 0.244 160 E C -1.297 175.008 176.600 -0.491 0.000 0.945 160 E CA -0.582 55.629 56.400 -0.316 0.000 0.774 160 E CB 0.610 30.233 29.700 -0.127 0.000 1.296 160 E HN 0.251 nan 8.360 nan 0.000 0.414 161 F N 2.078 122.045 119.950 0.029 0.000 2.397 161 F HA 0.389 4.905 4.527 -0.018 0.000 0.331 161 F C 1.106 176.872 175.800 -0.057 0.000 1.090 161 F CA -0.894 57.098 58.000 -0.013 0.000 1.065 161 F CB 1.295 40.283 39.000 -0.020 0.000 1.184 161 F HN 0.235 nan 8.300 nan 0.000 0.499 162 K N 2.637 123.072 120.400 0.058 0.000 3.173 162 K HA 0.134 4.442 4.320 -0.019 0.000 0.255 162 K C -0.489 176.085 176.600 -0.043 0.000 1.235 162 K CA -0.184 56.078 56.287 -0.042 0.000 1.250 162 K CB -0.672 31.732 32.500 -0.161 0.000 1.382 162 K HN 0.667 nan 8.250 nan 0.000 0.421 168 L N 1.928 122.917 121.223 -0.389 0.000 2.081 168 L HA 0.148 4.476 4.340 -0.019 0.000 0.212 168 L C 2.139 179.085 176.870 0.127 0.000 1.080 168 L CA 1.835 56.581 54.840 -0.156 0.000 0.754 168 L CB -1.385 40.374 42.059 -0.500 0.000 0.893 168 L HN 0.746 nan 8.230 nan 0.000 0.433 169 G N -0.163 108.739 108.800 0.170 0.000 2.583 169 G HA2 -0.385 3.563 3.960 -0.019 0.000 0.292 169 G HA3 -0.385 3.563 3.960 -0.019 0.000 0.292 169 G C 0.209 175.270 174.900 0.268 0.000 1.203 169 G CA 0.339 45.557 45.100 0.197 0.000 0.987 169 G HN 0.336 nan 8.290 nan 0.000 0.554 170 R N 1.421 122.047 120.500 0.210 0.000 2.246 170 R HA 0.493 4.822 4.340 -0.019 0.000 0.332 170 R C -0.347 176.093 176.300 0.232 0.000 0.974 170 R CA -0.169 56.059 56.100 0.213 0.000 0.837 170 R CB 0.454 30.853 30.300 0.165 0.000 1.145 170 R HN 0.631 nan 8.270 nan 0.000 0.467 171 Q N 3.115 123.094 119.800 0.299 0.000 2.413 171 Q HA 0.424 4.753 4.340 -0.019 0.000 0.276 171 Q C -1.171 175.015 176.000 0.310 0.000 1.099 171 Q CA -1.075 54.897 55.803 0.282 0.000 0.814 171 Q CB 3.132 32.038 28.738 0.279 0.000 1.379 171 Q HN 0.505 nan 8.270 nan 0.000 0.436 172 K N 0.522 121.094 120.400 0.286 0.000 2.502 172 K HA 0.700 5.009 4.320 -0.019 0.000 0.257 172 K C -1.734 175.071 176.600 0.341 0.000 0.938 172 K CA -0.738 55.735 56.287 0.309 0.000 0.819 172 K CB 2.037 34.690 32.500 0.254 0.000 1.333 172 K HN 0.537 nan 8.250 nan 0.000 0.434 173 F N 0.728 120.796 119.950 0.196 0.000 2.591 173 F HA 0.464 4.979 4.527 -0.020 0.000 0.309 173 F C -1.503 174.398 175.800 0.168 0.000 1.098 173 F CA -0.199 57.890 58.000 0.147 0.000 0.937 173 F CB 2.756 41.824 39.000 0.112 0.000 1.250 173 F HN 0.601 nan 8.300 nan 0.000 0.447 174 T N 6.497 120.635 114.554 -0.693 0.000 2.812 174 T HA 0.408 4.747 4.350 -0.019 0.000 0.282 174 T C -1.066 173.367 174.700 -0.445 0.000 0.990 174 T CA -0.277 61.625 62.100 -0.331 0.000 0.960 174 T CB 0.908 69.656 68.868 -0.199 0.000 0.948 174 T HN 0.484 nan 8.240 nan 0.000 0.438 180 E N 1.725 121.518 120.200 -0.678 0.000 2.765 180 E HA 0.360 4.698 4.350 -0.019 0.000 0.256 180 E C 1.268 177.768 176.600 -0.166 0.000 0.935 180 E CA 1.842 58.104 56.400 -0.229 0.000 0.954 180 E CB 0.437 30.119 29.700 -0.030 0.000 0.908 180 E HN 1.806 nan 8.360 nan 0.000 0.500 181 G N 3.720 112.521 108.800 0.001 0.000 2.238 181 G HA2 -0.227 3.721 3.960 -0.019 0.000 0.217 181 G HA3 -0.227 3.721 3.960 -0.019 0.000 0.217 181 G C 0.497 175.439 174.900 0.070 0.000 0.996 181 G CA -0.205 44.919 45.100 0.040 0.000 0.632 181 G HN 0.515 nan 8.290 nan 0.000 0.503 182 N N 1.151 119.872 118.700 0.034 0.000 2.321 182 N HA 0.369 5.098 4.740 -0.019 0.000 0.242 182 N C 1.367 177.098 175.510 0.368 0.000 1.141 182 N CA 0.424 53.555 53.050 0.135 0.000 0.864 182 N CB 0.513 39.015 38.487 0.025 0.000 1.100 182 N HN 0.456 nan 8.380 nan 0.000 0.510 183 E N 1.061 121.511 120.200 0.417 0.000 2.086 183 E HA -0.200 4.138 4.350 -0.019 0.000 0.200 183 E C 1.103 177.702 176.600 -0.001 0.000 1.012 183 E CA 1.259 57.815 56.400 0.259 0.000 0.812 183 E CB -0.106 29.712 29.700 0.198 0.000 0.743 183 E HN 0.484 nan 8.360 nan 0.000 0.453 184 E N 0.327 120.542 120.200 0.024 0.000 2.463 184 E HA -0.169 4.170 4.350 -0.019 0.000 0.201 184 E C 1.189 177.794 176.600 0.009 0.000 1.045 184 E CA 0.506 56.905 56.400 -0.002 0.000 0.872 184 E CB -0.062 29.727 29.700 0.148 0.000 0.797 184 E HN 0.445 nan 8.360 nan 0.000 0.538 185 E N 0.049 120.271 120.200 0.036 0.000 2.447 185 E HA -0.016 4.323 4.350 -0.019 0.000 0.195 185 E C 1.934 178.377 176.600 -0.262 0.000 1.028 185 E CA 0.442 56.811 56.400 -0.052 0.000 0.876 185 E CB 0.262 30.049 29.700 0.146 0.000 0.885 185 E HN 0.427 nan 8.360 nan 0.000 0.500 186 I N -2.594 117.880 120.570 -0.161 0.000 4.403 186 I HA 0.069 4.228 4.170 -0.019 0.000 0.331 186 I C 1.847 177.742 176.117 -0.370 0.000 1.327 186 I CA -0.034 61.112 61.300 -0.257 0.000 1.175 186 I CB 0.333 38.280 38.000 -0.089 0.000 1.165 186 I HN -0.142 nan 8.210 nan 0.000 0.413 187 V N -0.735 118.980 119.914 -0.332 0.000 3.305 187 V HA 0.108 4.217 4.120 -0.019 0.000 0.269 187 V C 1.714 177.623 176.094 -0.308 0.000 1.157 187 V CA 1.040 63.073 62.300 -0.445 0.000 1.157 187 V CB -0.617 30.985 31.823 -0.369 0.000 0.772 187 V HN 0.495 nan 8.190 nan 0.000 0.498 188 L N 0.481 121.585 121.223 -0.198 0.000 2.638 188 L HA 0.572 4.900 4.340 -0.019 0.000 0.232 188 L C 1.599 178.405 176.870 -0.107 0.000 1.099 188 L CA 0.398 55.161 54.840 -0.129 0.000 0.883 188 L CB -0.055 41.925 42.059 -0.133 0.000 1.136 188 L HN 0.277 nan 8.230 nan 0.000 0.492 189 A N 1.269 124.022 122.820 -0.111 0.000 2.491 189 A HA 0.321 4.630 4.320 -0.019 0.000 0.261 189 A C 0.237 177.799 177.584 -0.036 0.000 1.101 189 A CA 0.020 52.043 52.037 -0.024 0.000 0.772 189 A CB -0.036 18.916 19.000 -0.081 0.000 1.043 189 A HN 0.266 nan 8.150 nan 0.000 0.501 190 R N 0.926 121.372 120.500 -0.090 0.000 2.543 190 R HA 0.460 4.789 4.340 -0.019 0.000 0.268 190 R C 0.712 176.692 176.300 -0.534 0.000 1.067 190 R CA 0.058 56.029 56.100 -0.217 0.000 1.142 190 R CB 0.646 30.845 30.300 -0.167 0.000 1.110 190 R HN 0.803 nan 8.270 nan 0.000 0.549 191 T N -0.349 113.784 114.554 -0.701 0.000 2.918 191 T HA 0.338 4.677 4.350 -0.019 0.000 0.302 191 T C -0.141 174.360 174.700 -0.332 0.000 1.045 191 T CA -0.491 61.136 62.100 -0.789 0.000 1.114 191 T CB 0.192 68.859 68.868 -0.335 0.000 0.965 191 T HN 0.437 nan 8.240 nan 0.000 0.540 192 F N -0.069 119.640 119.950 -0.402 0.000 2.611 192 F HA 0.927 5.440 4.527 -0.022 0.000 0.324 192 F C -0.586 174.941 175.800 -0.455 0.000 1.061 192 F CA -1.561 56.197 58.000 -0.403 0.000 0.954 192 F CB 1.298 40.030 39.000 -0.446 0.000 1.301 192 F HN 0.906 nan 8.300 nan 0.000 0.482 193 A N 1.412 123.958 122.820 -0.456 0.000 2.594 193 A HA 0.754 5.062 4.320 -0.019 0.000 0.295 193 A C -2.009 175.164 177.584 -0.685 0.000 1.071 193 A CA -0.763 50.924 52.037 -0.583 0.000 0.685 193 A CB 0.899 19.678 19.000 -0.368 0.000 1.285 193 A HN 0.714 nan 8.150 nan 0.000 0.405 194 F N 1.251 120.964 119.950 -0.395 0.000 2.399 194 F HA 0.304 4.824 4.527 -0.012 0.000 0.334 194 F C 1.494 176.938 175.800 -0.593 0.000 1.097 194 F CA -0.158 57.405 58.000 -0.727 0.000 1.076 194 F CB 1.476 39.436 39.000 -1.733 0.000 1.162 194 F HN 0.815 nan 8.300 nan 0.000 0.495 195 D N 1.011 121.306 120.400 -0.176 0.000 2.190 195 D HA -0.288 4.341 4.640 -0.019 0.000 0.200 195 D C 1.578 177.902 176.300 0.040 0.000 0.992 195 D CA 1.330 55.282 54.000 -0.080 0.000 0.854 195 D CB -0.957 39.870 40.800 0.045 0.000 0.936 195 D HN 0.722 nan 8.370 nan 0.000 0.462 196 W N 1.637 123.040 121.300 0.172 0.000 2.961 196 W HA 0.174 4.833 4.660 -0.001 0.000 0.240 196 W C 0.941 177.538 176.519 0.130 0.000 1.305 196 W CA 0.481 57.904 57.345 0.129 0.000 1.465 196 W CB -0.667 28.859 29.460 0.111 0.000 1.135 196 W HN 0.225 nan 8.180 nan 0.000 0.688 197 E N -0.224 119.969 120.200 -0.012 0.000 2.526 197 E HA 0.048 4.387 4.350 -0.019 0.000 0.208 197 E C 1.715 178.345 176.600 0.051 0.000 0.997 197 E CA -0.139 56.319 56.400 0.096 0.000 0.961 197 E CB -0.306 29.430 29.700 0.062 0.000 1.030 197 E HN 0.179 nan 8.360 nan 0.000 0.483 198 I N 2.226 122.786 120.570 -0.016 0.000 2.226 198 I HA -0.216 3.943 4.170 -0.019 0.000 0.245 198 I C 2.059 178.168 176.117 -0.013 0.000 1.100 198 I CA 1.507 62.776 61.300 -0.052 0.000 1.374 198 I CB -0.941 37.009 38.000 -0.083 0.000 1.057 198 I HN 0.233 nan 8.210 nan 0.000 0.413 199 E N -0.235 119.991 120.200 0.043 0.000 2.077 199 E HA -0.274 4.064 4.350 -0.019 0.000 0.193 199 E C 2.136 178.773 176.600 0.061 0.000 0.989 199 E CA 1.370 57.800 56.400 0.049 0.000 0.800 199 E CB -0.307 29.440 29.700 0.078 0.000 0.746 199 E HN 0.565 nan 8.360 nan 0.000 0.452 200 H N 1.142 120.226 119.070 0.023 0.000 2.270 200 H HA -0.096 4.455 4.556 -0.009 0.000 0.299 200 H C 1.964 177.282 175.328 -0.017 0.000 1.077 200 H CA 1.908 57.972 56.048 0.027 0.000 1.294 200 H CB -0.330 29.470 29.762 0.064 0.000 1.371 200 H HN 0.044 nan 8.280 nan 0.000 0.491 201 I N 0.469 120.870 120.570 -0.281 0.000 2.151 201 I HA -0.329 3.830 4.170 -0.019 0.000 0.243 201 I C 2.394 178.361 176.117 -0.251 0.000 1.080 201 I CA 1.541 62.607 61.300 -0.390 0.000 1.339 201 I CB -0.332 37.497 38.000 -0.285 0.000 1.039 201 I HN 0.273 nan 8.210 nan 0.000 0.409 202 K N 0.691 121.002 120.400 -0.147 0.000 2.057 202 K HA -0.193 4.116 4.320 -0.019 0.000 0.207 202 K C 2.115 178.658 176.600 -0.095 0.000 1.049 202 K CA 1.236 57.466 56.287 -0.094 0.000 0.931 202 K CB -0.391 32.074 32.500 -0.059 0.000 0.714 202 K HN 0.092 nan 8.250 nan 0.000 0.440 203 K N 1.307 121.649 120.400 -0.097 0.000 2.063 203 K HA -0.105 4.203 4.320 -0.019 0.000 0.208 203 K C 1.616 178.161 176.600 -0.091 0.000 1.048 203 K CA 1.034 57.281 56.287 -0.066 0.000 0.928 203 K CB -0.254 32.235 32.500 -0.019 0.000 0.713 203 K HN 0.115 nan 8.250 nan 0.000 0.442 204 V N -2.315 117.492 119.914 -0.179 0.000 3.544 204 V HA 0.334 4.442 4.120 -0.019 0.000 0.304 204 V C 0.937 176.964 176.094 -0.112 0.000 1.256 204 V CA 0.440 62.654 62.300 -0.144 0.000 1.232 204 V CB -0.817 30.880 31.823 -0.209 0.000 1.065 204 V HN 0.393 nan 8.190 nan 0.000 0.423 205 G N 0.056 108.798 108.800 -0.096 0.000 2.184 205 G HA2 -0.252 3.696 3.960 -0.019 0.000 0.264 205 G HA3 -0.252 3.696 3.960 -0.019 0.000 0.264 205 G C -0.015 174.835 174.900 -0.083 0.000 0.975 205 G CA 0.762 45.813 45.100 -0.081 0.000 0.642 205 G HN 0.602 nan 8.290 nan 0.000 0.536 206 L N -1.279 119.886 121.223 -0.098 0.000 2.421 206 L HA 0.690 5.019 4.340 -0.019 0.000 0.267 206 L C 1.987 178.897 176.870 0.066 0.000 1.036 206 L CA -0.327 54.488 54.840 -0.042 0.000 0.829 206 L CB 0.724 42.670 42.059 -0.188 0.000 1.437 206 L HN 0.866 nan 8.230 nan 0.000 0.488 207 G N -0.239 108.750 108.800 0.315 0.000 2.212 207 G HA2 -0.329 3.620 3.960 -0.019 0.000 0.267 207 G HA3 -0.329 3.620 3.960 -0.019 0.000 0.267 207 G C 0.916 175.809 174.900 -0.012 0.000 1.002 207 G CA 0.930 46.074 45.100 0.074 0.000 0.729 207 G HN 0.708 nan 8.290 nan 0.000 0.517 208 K N -0.295 120.110 120.400 0.009 0.000 2.360 208 K HA 0.010 4.318 4.320 -0.019 0.000 0.201 208 K C 2.233 178.817 176.600 -0.027 0.000 1.046 208 K CA 1.048 57.327 56.287 -0.014 0.000 0.940 208 K CB -0.042 32.455 32.500 -0.005 0.000 0.748 208 K HN 0.439 nan 8.250 nan 0.000 0.465 209 G N 0.783 109.556 108.800 -0.044 0.000 3.453 209 G HA2 0.149 4.098 3.960 -0.019 0.000 0.263 209 G HA3 0.149 4.098 3.960 -0.019 0.000 0.263 209 G C 0.270 175.124 174.900 -0.077 0.000 1.060 209 G CA -0.278 44.791 45.100 -0.051 0.000 0.793 209 G HN 0.222 nan 8.290 nan 0.000 0.532 210 G N 0.446 109.188 108.800 -0.097 0.000 2.467 210 G HA2 0.490 4.439 3.960 -0.019 0.000 0.257 210 G HA3 0.490 4.439 3.960 -0.019 0.000 0.257 210 G C 0.046 174.892 174.900 -0.090 0.000 1.227 210 G CA 0.654 45.686 45.100 -0.114 0.000 0.835 210 G HN 0.984 nan 8.290 nan 0.000 0.556 211 S N 0.480 116.127 115.700 -0.090 0.000 2.611 211 S HA 0.276 4.735 4.470 -0.019 0.000 0.268 211 S C 0.657 175.212 174.600 -0.075 0.000 1.156 211 S CA -0.851 57.304 58.200 -0.074 0.000 0.817 211 S CB 0.688 63.856 63.200 -0.052 0.000 1.122 211 S HN 0.381 nan 8.310 nan 0.000 0.466 212 L N 0.823 122.009 121.223 -0.061 0.000 2.456 212 L HA 0.043 4.371 4.340 -0.019 0.000 0.224 212 L C 2.169 179.009 176.870 -0.049 0.000 1.148 212 L CA 0.886 55.696 54.840 -0.050 0.000 0.825 212 L CB -0.512 41.531 42.059 -0.025 0.000 0.937 212 L HN 0.702 nan 8.230 nan 0.000 0.450 213 K N 0.527 120.899 120.400 -0.047 0.000 2.305 213 K HA -0.035 4.273 4.320 -0.019 0.000 0.199 213 K C 0.990 177.559 176.600 -0.051 0.000 1.047 213 K CA 1.067 57.329 56.287 -0.042 0.000 0.976 213 K CB 0.099 32.582 32.500 -0.030 0.000 0.765 213 K HN 0.448 nan 8.250 nan 0.000 0.474 214 N N -1.138 117.524 118.700 -0.063 0.000 2.118 214 N HA 0.016 4.744 4.740 -0.019 0.000 0.226 214 N C -0.695 174.759 175.510 -0.095 0.000 1.305 214 N CA -0.248 52.759 53.050 -0.070 0.000 0.890 214 N CB 1.013 39.463 38.487 -0.062 0.000 1.118 214 N HN -0.265 nan 8.380 nan 0.000 0.511 215 T N 0.700 115.192 114.554 -0.104 0.000 2.933 215 T HA 0.369 4.708 4.350 -0.019 0.000 0.305 215 T C -1.511 173.123 174.700 -0.111 0.000 1.092 215 T CA -0.612 61.410 62.100 -0.130 0.000 1.008 215 T CB 2.166 70.941 68.868 -0.154 0.000 1.102 215 T HN 0.093 nan 8.240 nan 0.000 0.469 216 L N 4.094 125.251 121.223 -0.109 0.000 2.261 216 L HA 0.577 4.905 4.340 -0.019 0.000 0.289 216 L C -0.810 176.012 176.870 -0.080 0.000 1.059 216 L CA -0.245 54.553 54.840 -0.070 0.000 0.816 216 L CB 0.334 42.358 42.059 -0.058 0.000 1.191 216 L HN 0.479 nan 8.230 nan 0.000 0.431 217 V N 6.946 126.835 119.914 -0.042 0.000 2.364 217 V HA 0.384 4.492 4.120 -0.019 0.000 0.272 217 V C 0.194 176.384 176.094 0.160 0.000 1.036 217 V CA -0.482 61.787 62.300 -0.052 0.000 0.880 217 V CB 1.016 32.745 31.823 -0.156 0.000 0.991 217 V HN 0.577 nan 8.190 nan 0.000 0.460 218 L N 4.455 125.732 121.223 0.091 0.000 2.334 218 L HA 0.836 5.164 4.340 -0.019 0.000 0.276 218 L C 0.776 177.910 176.870 0.440 0.000 1.014 218 L CA -0.335 54.682 54.840 0.295 0.000 0.815 218 L CB 1.782 43.946 42.059 0.176 0.000 1.268 218 L HN 0.716 nan 8.230 nan 0.000 0.428 219 G N 0.358 109.482 108.800 0.540 0.000 2.705 219 G HA2 0.248 4.197 3.960 -0.019 0.000 0.299 219 G HA3 0.248 4.197 3.960 -0.019 0.000 0.299 219 G C 0.388 175.634 174.900 0.576 0.000 1.315 219 G CA -0.500 44.930 45.100 0.551 0.000 1.045 219 G HN 0.717 nan 8.290 nan 0.000 0.517 220 K N -0.795 119.938 120.400 0.555 0.000 2.211 220 K HA -0.134 4.174 4.320 -0.019 0.000 0.204 220 K C 0.315 177.166 176.600 0.418 0.000 1.047 220 K CA 2.060 58.603 56.287 0.427 0.000 0.935 220 K CB 0.101 32.744 32.500 0.238 0.000 0.728 220 K HN 0.566 nan 8.250 nan 0.000 0.452 221 D N -1.238 119.420 120.400 0.430 0.000 2.936 221 D HA 0.047 4.676 4.640 -0.019 0.000 0.297 221 D C -1.022 175.341 176.300 0.105 0.000 1.677 221 D CA -0.540 53.700 54.000 0.399 0.000 0.821 221 D CB -0.306 40.606 40.800 0.187 0.000 1.358 221 D HN 0.259 nan 8.370 nan 0.000 0.448 222 K N -0.928 119.586 120.400 0.189 0.000 2.512 222 K HA 0.759 5.068 4.320 -0.019 0.000 0.263 222 K C -1.422 175.193 176.600 0.025 0.000 0.966 222 K CA -1.147 55.096 56.287 -0.073 0.000 0.851 222 K CB 2.510 34.870 32.500 -0.234 0.000 1.395 222 K HN -0.141 nan 8.250 nan 0.000 0.440 223 V N 3.040 122.884 119.914 -0.116 0.000 2.325 223 V HA 0.155 4.263 4.120 -0.019 0.000 0.280 223 V C -0.169 175.899 176.094 -0.044 0.000 1.016 223 V CA -0.654 61.656 62.300 0.017 0.000 0.818 223 V CB 0.318 32.139 31.823 -0.003 0.000 1.019 223 V HN 0.774 nan 8.190 nan 0.000 0.434 224 Y N 1.781 122.094 120.300 0.022 0.000 2.274 224 Y HA -0.101 4.436 4.550 -0.021 0.000 0.290 224 Y C 1.399 177.287 175.900 -0.020 0.000 1.145 224 Y CA 0.540 58.641 58.100 0.001 0.000 1.203 224 Y CB -0.338 38.123 38.460 0.002 0.000 0.984 224 Y HN 0.575 nan 8.280 nan 0.000 0.533 225 N N 2.895 121.671 118.700 0.127 0.000 2.411 225 N HA -0.039 4.690 4.740 -0.019 0.000 0.261 225 N C -1.637 173.876 175.510 0.005 0.000 1.248 225 N CA -0.586 52.489 53.050 0.041 0.000 0.885 225 N CB 0.239 38.727 38.487 0.002 0.000 1.062 225 N HN 0.107 nan 8.380 nan 0.000 0.471 226 P HA -0.221 nan 4.420 nan 0.000 0.218 226 P C 0.784 178.058 177.300 -0.042 0.000 1.148 226 P CA 1.271 64.357 63.100 -0.023 0.000 0.822 226 P CB 0.286 31.975 31.700 -0.018 0.000 0.784 227 E N 0.573 120.744 120.200 -0.049 0.000 2.418 227 E HA 0.017 4.355 4.350 -0.019 0.000 0.197 227 E C 1.179 177.729 176.600 -0.082 0.000 1.026 227 E CA 1.003 57.361 56.400 -0.070 0.000 0.862 227 E CB -0.956 28.695 29.700 -0.081 0.000 0.799 227 E HN 0.220 nan 8.360 nan 0.000 0.518 228 G N 1.263 110.021 108.800 -0.069 0.000 2.645 228 G HA2 -0.270 3.678 3.960 -0.019 0.000 0.239 228 G HA3 -0.270 3.678 3.960 -0.019 0.000 0.239 228 G C -0.351 174.496 174.900 -0.088 0.000 1.331 228 G CA -0.024 45.032 45.100 -0.074 0.000 0.890 228 G HN 0.233 nan 8.290 nan 0.000 0.572 229 L N 0.468 121.638 121.223 -0.088 0.000 2.395 229 L HA 0.386 4.715 4.340 -0.019 0.000 0.269 229 L C 2.039 178.791 176.870 -0.197 0.000 1.133 229 L CA -0.525 54.251 54.840 -0.107 0.000 0.812 229 L CB 1.108 43.136 42.059 -0.053 0.000 1.125 229 L HN 0.710 nan 8.230 nan 0.000 0.452 230 R N 1.618 121.936 120.500 -0.303 0.000 2.193 230 R HA 0.074 4.403 4.340 -0.019 0.000 0.213 230 R C -0.771 174.980 176.300 -0.914 0.000 1.055 230 R CA 0.834 56.559 56.100 -0.625 0.000 0.995 230 R CB 0.165 30.002 30.300 -0.772 0.000 0.893 230 R HN 0.447 nan 8.270 nan 0.000 0.459 231 Y N -0.807 119.427 120.300 -0.110 0.000 2.552 231 Y HA 0.050 4.589 4.550 -0.020 0.000 0.337 231 Y C 0.835 176.693 175.900 -0.070 0.000 1.094 231 Y CA -1.224 56.822 58.100 -0.090 0.000 1.028 231 Y CB 1.093 39.478 38.460 -0.124 0.000 1.321 231 Y HN -0.149 nan 8.280 nan 0.000 0.456 232 E N 0.852 121.123 120.200 0.118 0.000 2.209 232 E HA -0.209 4.129 4.350 -0.019 0.000 0.196 232 E C -0.045 176.595 176.600 0.068 0.000 0.993 232 E CA 1.948 58.397 56.400 0.082 0.000 0.819 232 E CB -0.210 29.541 29.700 0.086 0.000 0.745 232 E HN 0.792 nan 8.360 nan 0.000 0.477 233 N N 0.519 119.259 118.700 0.066 0.000 2.338 233 N HA 0.017 4.746 4.740 -0.019 0.000 0.251 233 N C 1.027 176.484 175.510 -0.089 0.000 1.199 233 N CA 0.183 53.233 53.050 0.001 0.000 0.879 233 N CB 0.429 38.959 38.487 0.072 0.000 1.159 233 N HN 0.273 nan 8.380 nan 0.000 0.514 234 E N 1.031 121.211 120.200 -0.033 0.000 2.114 234 E HA -0.157 4.181 4.350 -0.019 0.000 0.199 234 E C -0.911 175.586 176.600 -0.171 0.000 1.008 234 E CA 1.511 57.899 56.400 -0.020 0.000 0.810 234 E CB -0.476 29.252 29.700 0.047 0.000 0.739 234 E HN 0.292 nan 8.360 nan 0.000 0.456 235 P HA -0.169 nan 4.420 nan 0.000 0.215 235 P C 1.618 178.745 177.300 -0.288 0.000 1.153 235 P CA 2.044 64.710 63.100 -0.724 0.000 0.853 235 P CB -0.130 30.675 31.700 -1.493 0.000 0.788 236 V N -2.579 117.254 119.914 -0.135 0.000 2.809 236 V HA -0.056 4.053 4.120 -0.019 0.000 0.256 236 V C 2.113 178.174 176.094 -0.056 0.000 1.080 236 V CA 1.221 63.543 62.300 0.037 0.000 1.102 236 V CB -1.213 30.808 31.823 0.330 0.000 0.705 236 V HN -0.023 nan 8.190 nan 0.000 0.475 237 R N -0.215 120.162 120.500 -0.205 0.000 2.092 237 R HA -0.102 4.226 4.340 -0.019 0.000 0.231 237 R C 2.370 178.574 176.300 -0.160 0.000 1.119 237 R CA 1.783 57.641 56.100 -0.405 0.000 0.970 237 R CB -0.555 29.312 30.300 -0.722 0.000 0.864 237 R HN 0.699 nan 8.270 nan 0.000 0.440 238 H N 1.186 120.182 119.070 -0.124 0.000 2.357 238 H HA -0.015 4.529 4.556 -0.020 0.000 0.301 238 H C 1.781 177.145 175.328 0.061 0.000 1.082 238 H CA 1.428 57.489 56.048 0.023 0.000 1.342 238 H CB 0.278 30.116 29.762 0.127 0.000 1.389 238 H HN -0.147 nan 8.280 nan 0.000 0.511 239 K N 0.045 120.393 120.400 -0.087 0.000 2.057 239 K HA -0.086 4.223 4.320 -0.019 0.000 0.207 239 K C 2.313 178.740 176.600 -0.288 0.000 1.049 239 K CA 1.046 57.099 56.287 -0.389 0.000 0.931 239 K CB -0.650 31.094 32.500 -1.261 0.000 0.714 239 K HN 0.229 nan 8.250 nan 0.000 0.440 240 V N 1.182 121.014 119.914 -0.136 0.000 2.295 240 V HA -0.239 3.870 4.120 -0.019 0.000 0.246 240 V C 2.146 178.215 176.094 -0.041 0.000 1.049 240 V CA 1.707 64.027 62.300 0.034 0.000 1.024 240 V CB -0.549 31.402 31.823 0.214 0.000 0.648 240 V HN 0.139 nan 8.190 nan 0.000 0.447 241 F N 1.531 121.333 119.950 -0.247 0.000 2.091 241 F HA -0.235 4.280 4.527 -0.020 0.000 0.299 241 F C 2.229 177.890 175.800 -0.231 0.000 1.103 241 F CA 2.171 59.995 58.000 -0.293 0.000 1.228 241 F CB -0.513 38.255 39.000 -0.386 0.000 0.984 241 F HN 0.228 nan 8.300 nan 0.000 0.477 242 D N 0.258 120.485 120.400 -0.287 0.000 2.117 242 D HA -0.176 4.452 4.640 -0.019 0.000 0.197 242 D C 2.286 178.509 176.300 -0.129 0.000 0.987 242 D CA 1.392 55.283 54.000 -0.182 0.000 0.829 242 D CB -0.651 40.093 40.800 -0.094 0.000 0.961 242 D HN 0.326 nan 8.370 nan 0.000 0.460 243 L N 1.022 122.168 121.223 -0.128 0.000 2.083 243 L HA -0.121 4.207 4.340 -0.019 0.000 0.209 243 L C 1.995 178.776 176.870 -0.149 0.000 1.083 243 L CA 1.206 55.989 54.840 -0.095 0.000 0.752 243 L CB -0.484 41.548 42.059 -0.044 0.000 0.899 243 L HN -0.021 nan 8.230 nan 0.000 0.433 244 I N -0.267 120.178 120.570 -0.208 0.000 2.226 244 I HA -0.184 3.974 4.170 -0.019 0.000 0.245 244 I C 2.517 178.596 176.117 -0.063 0.000 1.100 244 I CA 1.395 62.561 61.300 -0.224 0.000 1.374 244 I CB -2.085 35.685 38.000 -0.383 0.000 1.057 244 I HN 0.396 nan 8.210 nan 0.000 0.413 245 G N 0.666 109.367 108.800 -0.166 0.000 2.402 245 G HA2 -0.216 3.732 3.960 -0.019 0.000 0.216 245 G HA3 -0.216 3.732 3.960 -0.019 0.000 0.216 245 G C 1.305 176.221 174.900 0.026 0.000 1.162 245 G CA 0.584 45.645 45.100 -0.064 0.000 0.777 245 G HN 0.298 nan 8.290 nan 0.000 0.539 246 D N 0.470 120.870 120.400 0.001 0.000 2.144 246 D HA -0.034 4.595 4.640 -0.019 0.000 0.200 246 D C 2.592 178.892 176.300 0.001 0.000 0.978 246 D CA 0.326 54.337 54.000 0.019 0.000 0.833 246 D CB -0.153 40.675 40.800 0.046 0.000 0.961 246 D HN 0.268 nan 8.370 nan 0.000 0.470 247 L N -0.063 121.143 121.223 -0.027 0.000 2.191 247 L HA -0.183 4.146 4.340 -0.019 0.000 0.212 247 L C 2.245 179.110 176.870 -0.010 0.000 1.103 247 L CA 0.640 55.443 54.840 -0.062 0.000 0.769 247 L CB -0.313 41.662 42.059 -0.139 0.000 0.908 247 L HN 0.076 nan 8.230 nan 0.000 0.438 248 Y N 0.651 120.842 120.300 -0.180 0.000 2.574 248 Y HA -0.108 4.430 4.550 -0.020 0.000 0.294 248 Y C 2.094 177.879 175.900 -0.193 0.000 1.142 248 Y CA 0.593 58.470 58.100 -0.372 0.000 1.314 248 Y CB -0.384 37.871 38.460 -0.342 0.000 0.991 248 Y HN 0.147 nan 8.280 nan 0.000 0.555 249 L N -0.633 120.600 121.223 0.016 0.000 2.633 249 L HA -0.174 4.154 4.340 -0.019 0.000 0.235 249 L C 1.912 178.793 176.870 0.019 0.000 1.163 249 L CA 0.389 55.227 54.840 -0.002 0.000 0.859 249 L CB -0.397 41.691 42.059 0.049 0.000 0.973 249 L HN 0.163 nan 8.230 nan 0.000 0.451 250 L N -0.423 120.774 121.223 -0.043 0.000 2.551 250 L HA -0.018 4.310 4.340 -0.019 0.000 0.228 250 L C 1.697 178.558 176.870 -0.015 0.000 1.153 250 L CA 0.861 55.625 54.840 -0.127 0.000 0.851 250 L CB -0.295 41.449 42.059 -0.525 0.000 0.959 250 L HN 0.529 nan 8.230 nan 0.000 0.451 251 G N -0.751 108.031 108.800 -0.030 0.000 2.254 251 G HA2 -0.253 3.695 3.960 -0.019 0.000 0.225 251 G HA3 -0.253 3.695 3.960 -0.019 0.000 0.225 251 G C 0.217 175.115 174.900 -0.004 0.000 1.003 251 G CA 0.125 45.203 45.100 -0.037 0.000 0.622 251 G HN 0.449 nan 8.290 nan 0.000 0.507 252 S N -0.824 114.960 115.700 0.140 0.000 2.615 252 S HA 0.709 5.167 4.470 -0.019 0.000 0.269 252 S C -3.484 171.290 174.600 0.289 0.000 1.161 252 S CA -1.176 57.171 58.200 0.244 0.000 0.817 252 S CB 2.263 65.555 63.200 0.153 0.000 1.131 252 S HN 0.127 nan 8.310 nan 0.000 0.467 253 P HA 0.187 nan 4.420 nan 0.000 0.263 253 P C -0.889 176.692 177.300 0.469 0.000 1.175 253 P CA -0.043 63.153 63.100 0.161 0.000 0.761 253 P CB 0.282 32.074 31.700 0.153 0.000 0.794 254 V N 4.937 125.232 119.914 0.635 0.000 2.612 254 V HA 0.375 4.484 4.120 -0.019 0.000 0.301 254 V C 0.303 176.692 176.094 0.491 0.000 1.046 254 V CA -0.269 62.375 62.300 0.573 0.000 0.946 254 V CB 1.540 33.665 31.823 0.503 0.000 1.003 254 V HN 0.366 nan 8.190 nan 0.000 0.459 255 K N 3.018 123.673 120.400 0.426 0.000 2.535 255 K HA 0.774 5.083 4.320 -0.019 0.000 0.253 255 K C -0.107 176.648 176.600 0.259 0.000 0.953 255 K CA -0.170 56.267 56.287 0.251 0.000 0.863 255 K CB 1.654 34.201 32.500 0.079 0.000 1.111 255 K HN 1.053 nan 8.250 nan 0.000 0.431 256 G N 1.335 110.290 108.800 0.258 0.000 2.387 256 G HA2 0.192 4.140 3.960 -0.019 0.000 0.294 256 G HA3 0.192 4.140 3.960 -0.019 0.000 0.294 256 G C -1.728 173.154 174.900 -0.030 0.000 1.509 256 G CA -0.811 44.309 45.100 0.034 0.000 0.806 256 G HN 0.254 nan 8.290 nan 0.000 0.546 257 K N 0.461 120.696 120.400 -0.274 0.000 2.293 257 K HA 0.676 4.985 4.320 -0.019 0.000 0.267 257 K C -1.246 175.180 176.600 -0.290 0.000 1.010 257 K CA -0.596 55.622 56.287 -0.114 0.000 0.875 257 K CB 0.552 33.017 32.500 -0.058 0.000 1.106 257 K HN 0.237 nan 8.250 nan 0.000 0.450 258 F N 3.404 123.443 119.950 0.147 0.000 2.508 258 F HA 0.353 4.868 4.527 -0.020 0.000 0.325 258 F C -0.635 175.288 175.800 0.205 0.000 1.090 258 F CA -0.945 57.152 58.000 0.162 0.000 0.945 258 F CB 1.245 40.330 39.000 0.143 0.000 1.156 258 F HN 0.389 nan 8.300 nan 0.000 0.463 259 Y N 1.727 122.172 120.300 0.242 0.000 2.329 259 Y HA 0.548 5.086 4.550 -0.020 0.000 0.328 259 Y C -0.939 175.049 175.900 0.147 0.000 0.992 259 Y CA -0.712 57.485 58.100 0.162 0.000 1.151 259 Y CB 1.592 40.103 38.460 0.085 0.000 1.150 259 Y HN 0.537 nan 8.280 nan 0.000 0.450 260 S N 7.268 122.639 115.700 -0.550 0.000 2.456 260 S HA 0.512 4.970 4.470 -0.019 0.000 0.316 260 S C -1.633 172.420 174.600 -0.912 0.000 1.089 260 S CA -0.460 57.443 58.200 -0.495 0.000 1.101 260 S CB 0.214 63.333 63.200 -0.135 0.000 0.995 260 S HN 0.558 nan 8.310 nan 0.000 0.468 261 F N 6.125 125.629 119.950 -0.745 0.000 2.332 261 F HA 0.547 5.061 4.527 -0.022 0.000 0.368 261 F C 0.901 176.459 175.800 -0.403 0.000 1.110 261 F CA -0.629 57.026 58.000 -0.576 0.000 1.087 261 F CB 0.138 39.034 39.000 -0.172 0.000 1.235 261 F HN 0.925 nan 8.300 nan 0.000 0.470 262 R N 2.233 122.115 120.500 -1.031 0.000 3.951 262 R HA -0.177 4.152 4.340 -0.019 0.000 0.352 262 R C 0.720 176.892 176.300 -0.212 0.000 1.178 262 R CA 0.587 56.298 56.100 -0.648 0.000 0.949 262 R CB -2.060 27.741 30.300 -0.831 0.000 1.452 262 R HN 0.841 nan 8.270 nan 0.000 0.540 263 G N 0.024 108.743 108.800 -0.135 0.000 2.636 263 G HA2 0.478 4.427 3.960 -0.019 0.000 0.246 263 G HA3 0.478 4.427 3.960 -0.019 0.000 0.246 263 G C 0.433 175.424 174.900 0.151 0.000 1.216 263 G CA 0.321 45.459 45.100 0.063 0.000 0.854 263 G HN 0.279 nan 8.290 nan 0.000 0.572 264 G N -1.828 106.992 108.800 0.034 0.000 2.766 264 G HA2 0.453 4.402 3.960 -0.019 0.000 0.288 264 G HA3 0.453 4.402 3.960 -0.019 0.000 0.288 264 G C 0.477 175.325 174.900 -0.088 0.000 1.408 264 G CA -0.436 44.623 45.100 -0.067 0.000 0.852 264 G HN 0.498 nan 8.290 nan 0.000 0.487 265 H N -0.055 119.012 119.070 -0.004 0.000 2.390 265 H HA -0.120 4.424 4.556 -0.019 0.000 0.298 265 H C 2.775 178.077 175.328 -0.044 0.000 1.106 265 H CA 1.892 57.923 56.048 -0.029 0.000 1.297 265 H CB -0.282 29.452 29.762 -0.047 0.000 1.375 265 H HN 0.379 nan 8.280 nan 0.000 0.509 266 S N 0.205 115.937 115.700 0.053 0.000 2.359 266 S HA -0.123 4.336 4.470 -0.019 0.000 0.224 266 S C 2.158 176.760 174.600 0.003 0.000 1.035 266 S CA 1.056 59.252 58.200 -0.006 0.000 1.018 266 S CB -0.270 62.902 63.200 -0.046 0.000 0.876 266 S HN 0.209 nan 8.310 nan 0.000 0.448 267 L N 2.242 123.470 121.223 0.009 0.000 2.131 267 L HA 0.109 4.438 4.340 -0.019 0.000 0.206 267 L C 1.772 178.658 176.870 0.028 0.000 1.087 267 L CA 1.526 56.376 54.840 0.017 0.000 0.767 267 L CB -0.973 41.097 42.059 0.019 0.000 0.917 267 L HN 0.215 nan 8.230 nan 0.000 0.441 268 N N -0.465 118.255 118.700 0.033 0.000 2.069 268 N HA -0.172 4.557 4.740 -0.019 0.000 0.191 268 N C 1.889 177.410 175.510 0.020 0.000 1.031 268 N CA 1.817 54.886 53.050 0.032 0.000 0.852 268 N CB -0.698 37.813 38.487 0.041 0.000 1.018 268 N HN 0.243 nan 8.380 nan 0.000 0.423 269 V N 1.415 121.343 119.914 0.023 0.000 2.343 269 V HA -0.196 3.913 4.120 -0.019 0.000 0.247 269 V C 2.410 178.494 176.094 -0.017 0.000 1.051 269 V CA 1.449 63.752 62.300 0.006 0.000 1.036 269 V CB -0.485 31.344 31.823 0.010 0.000 0.654 269 V HN 0.359 nan 8.190 nan 0.000 0.451 270 K N -0.042 120.354 120.400 -0.007 0.000 2.063 270 K HA -0.234 4.074 4.320 -0.019 0.000 0.208 270 K C 2.166 178.760 176.600 -0.012 0.000 1.048 270 K CA 1.852 58.131 56.287 -0.012 0.000 0.928 270 K CB -0.252 32.248 32.500 0.000 0.000 0.713 270 K HN 0.367 nan 8.250 nan 0.000 0.442 271 L N 0.822 122.053 121.223 0.013 0.000 2.046 271 L HA -0.133 4.195 4.340 -0.019 0.000 0.208 271 L C 1.980 178.852 176.870 0.005 0.000 1.077 271 L CA 1.374 56.238 54.840 0.040 0.000 0.747 271 L CB -0.388 41.726 42.059 0.092 0.000 0.896 271 L HN -0.007 nan 8.230 nan 0.000 0.432 272 V N -0.002 119.888 119.914 -0.040 0.000 2.287 272 V HA -0.334 3.774 4.120 -0.019 0.000 0.248 272 V C 2.604 178.549 176.094 -0.248 0.000 1.053 272 V CA 2.288 64.515 62.300 -0.122 0.000 1.027 272 V CB -0.674 31.087 31.823 -0.102 0.000 0.646 272 V HN 0.487 nan 8.190 nan 0.000 0.447 273 K N -0.593 119.648 120.400 -0.264 0.000 2.211 273 K HA -0.193 4.116 4.320 -0.019 0.000 0.203 273 K C 2.146 178.632 176.600 -0.190 0.000 1.050 273 K CA 1.268 57.331 56.287 -0.373 0.000 0.945 273 K CB -0.088 32.277 32.500 -0.225 0.000 0.732 273 K HN 0.371 nan 8.250 nan 0.000 0.451 274 E N 1.048 121.196 120.200 -0.087 0.000 2.046 274 E HA -0.070 4.269 4.350 -0.019 0.000 0.190 274 E C 1.750 178.364 176.600 0.024 0.000 0.982 274 E CA 0.879 57.269 56.400 -0.017 0.000 0.800 274 E CB -0.005 29.705 29.700 0.016 0.000 0.756 274 E HN 0.147 nan 8.360 nan 0.000 0.449 275 L N -0.277 120.973 121.223 0.044 0.000 2.056 275 L HA -0.136 4.193 4.340 -0.019 0.000 0.207 275 L C 2.389 179.394 176.870 0.224 0.000 1.078 275 L CA 1.103 56.044 54.840 0.168 0.000 0.749 275 L CB -0.468 41.707 42.059 0.193 0.000 0.901 275 L HN 0.168 nan 8.230 nan 0.000 0.433 276 A N -0.106 122.740 122.820 0.043 0.000 1.877 276 A HA -0.252 4.056 4.320 -0.019 0.000 0.216 276 A C 2.384 180.028 177.584 0.100 0.000 1.186 276 A CA 1.829 53.919 52.037 0.088 0.000 0.620 276 A CB -0.459 18.438 19.000 -0.171 0.000 0.822 276 A HN 0.282 nan 8.150 nan 0.000 0.443 277 K N 0.090 120.504 120.400 0.023 0.000 2.113 277 K HA -0.141 4.168 4.320 -0.019 0.000 0.208 277 K C 0.803 177.439 176.600 0.060 0.000 1.047 277 K CA 1.532 57.840 56.287 0.035 0.000 0.928 277 K CB -0.158 32.347 32.500 0.009 0.000 0.716 277 K HN 0.389 nan 8.250 nan 0.000 0.446 278 K N 2.221 122.669 120.400 0.079 0.000 3.025 278 K HA -0.042 4.267 4.320 -0.019 0.000 0.260 278 K C -0.296 176.353 176.600 0.081 0.000 1.023 278 K CA 0.141 56.472 56.287 0.074 0.000 1.194 278 K CB -0.228 32.319 32.500 0.079 0.000 1.094 278 K HN 0.269 nan 8.250 nan 0.000 0.460 279 Q N 0.035 119.889 119.800 0.090 0.000 2.300 279 Q HA -0.284 4.045 4.340 -0.019 0.000 0.352 279 Q C -0.624 175.406 176.000 0.050 0.000 1.238 279 Q CA 1.150 57.004 55.803 0.085 0.000 1.080 279 Q CB -1.163 27.607 28.738 0.052 0.000 1.325 279 Q HN 0.337 nan 8.270 nan 0.000 0.423 280 K N 0.000 120.439 120.400 0.065 0.000 2.780 280 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 280 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 280 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543