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 1ujp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTLEAFAKA RSEGRAALIP YLTAGFPSRE GFLQAVEEVL PYADLLEIGL DATA SEQUENCE PYSDXXXXGP VIQRASELAL RKGMSVQGAL ELVREVRALT EKPLFLMTYL DATA SEQUENCE NPVLAWGPER FFGLFKQAGA TGVILPDLPP DEDPGLVRLA QEIGLETVFL DATA SEQUENCE LAPTSTDARI ATVVRHATGF VYAVSVXXXX XXXXXXXXEV KDLVRRIKAR DATA SEQUENCE TALPVAVGFG VSGKATAAQA AVADGVVVGS ALVRALEEGR SLAPLLQEIR DATA SEQUENCE QGLQRLXXXX XXXXXXXXPL P 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 T N -0.218 114.363 114.554 0.045 0.000 2.748 2 T HA 0.329 4.969 4.350 0.484 0.000 0.304 2 T C 1.030 175.800 174.700 0.116 0.000 1.041 2 T CA 0.435 62.580 62.100 0.075 0.000 1.033 2 T CB 0.556 69.470 68.868 0.076 0.000 0.995 2 T HN 0.629 nan 8.240 nan 0.000 0.536 3 T N 0.905 115.575 114.554 0.193 0.000 2.684 3 T HA -0.102 4.538 4.350 0.484 0.000 0.267 3 T C 1.840 176.734 174.700 0.323 0.000 1.036 3 T CA 1.381 63.661 62.100 0.301 0.000 1.148 3 T CB -0.477 68.687 68.868 0.494 0.000 0.863 3 T HN 0.477 nan 8.240 nan 0.000 0.436 4 L N 1.331 122.710 121.223 0.260 0.000 2.046 4 L HA -0.069 4.562 4.340 0.484 0.000 0.208 4 L C 2.303 179.282 176.870 0.181 0.000 1.077 4 L CA 1.816 56.792 54.840 0.227 0.000 0.747 4 L CB -0.623 41.518 42.059 0.136 0.000 0.896 4 L HN 0.278 nan 8.230 nan 0.000 0.432 5 E N -0.679 119.591 120.200 0.118 0.000 2.110 5 E HA -0.203 4.437 4.350 0.484 0.000 0.193 5 E C 2.173 178.802 176.600 0.048 0.000 0.988 5 E CA 1.045 57.488 56.400 0.072 0.000 0.804 5 E CB -0.292 29.436 29.700 0.047 0.000 0.745 5 E HN 0.659 nan 8.360 nan 0.000 0.458 6 A N 0.664 123.498 122.820 0.023 0.000 1.877 6 A HA -0.160 4.451 4.320 0.484 0.000 0.216 6 A C 1.901 179.411 177.584 -0.123 0.000 1.186 6 A CA 1.124 53.107 52.037 -0.090 0.000 0.620 6 A CB -0.757 18.132 19.000 -0.185 0.000 0.822 6 A HN 0.191 nan 8.150 nan 0.000 0.443 7 F N 0.058 119.989 119.950 -0.031 0.000 2.186 7 F HA -0.069 4.755 4.527 0.495 0.000 0.299 7 F C 2.792 178.574 175.800 -0.028 0.000 1.090 7 F CA 0.969 58.940 58.000 -0.049 0.000 1.307 7 F CB -0.203 38.764 39.000 -0.054 0.000 1.019 7 F HN 0.269 nan 8.300 nan 0.000 0.489 8 A N -0.127 122.796 122.820 0.171 0.000 1.902 8 A HA -0.233 4.377 4.320 0.484 0.000 0.217 8 A C 2.183 179.799 177.584 0.052 0.000 1.181 8 A CA 1.813 53.907 52.037 0.094 0.000 0.623 8 A CB -0.698 18.346 19.000 0.073 0.000 0.818 8 A HN 0.340 nan 8.150 nan 0.000 0.443 9 K N -0.319 120.099 120.400 0.030 0.000 2.057 9 K HA -0.097 4.514 4.320 0.484 0.000 0.207 9 K C 2.156 178.756 176.600 -0.000 0.000 1.049 9 K CA 1.227 57.516 56.287 0.004 0.000 0.931 9 K CB -0.323 32.168 32.500 -0.015 0.000 0.714 9 K HN 0.371 nan 8.250 nan 0.000 0.440 10 A N 1.403 124.221 122.820 -0.004 0.000 1.877 10 A HA -0.192 4.419 4.320 0.484 0.000 0.216 10 A C 2.132 179.727 177.584 0.019 0.000 1.186 10 A CA 1.693 53.727 52.037 -0.005 0.000 0.620 10 A CB -0.582 18.407 19.000 -0.019 0.000 0.822 10 A HN 0.414 nan 8.150 nan 0.000 0.443 11 R N 0.462 120.987 120.500 0.042 0.000 2.081 11 R HA -0.141 4.490 4.340 0.484 0.000 0.235 11 R C 2.383 178.696 176.300 0.021 0.000 1.131 11 R CA 2.098 58.220 56.100 0.037 0.000 0.960 11 R CB -0.371 29.958 30.300 0.048 0.000 0.856 11 R HN 0.619 nan 8.270 nan 0.000 0.436 12 S N -0.144 115.568 115.700 0.019 0.000 2.442 12 S HA -0.115 4.646 4.470 0.484 0.000 0.236 12 S C 1.263 175.867 174.600 0.005 0.000 1.007 12 S CA 1.261 59.467 58.200 0.011 0.000 0.965 12 S CB -0.072 63.134 63.200 0.010 0.000 0.773 12 S HN 0.514 nan 8.310 nan 0.000 0.504 13 E N 0.744 120.946 120.200 0.003 0.000 2.479 13 E HA 0.296 4.936 4.350 0.484 0.000 0.193 13 E C 0.949 177.550 176.600 0.001 0.000 1.049 13 E CA 0.093 56.492 56.400 -0.001 0.000 0.870 13 E CB -0.086 29.609 29.700 -0.008 0.000 0.944 13 E HN 0.693 nan 8.360 nan 0.000 0.492 14 G N 2.728 111.531 108.800 0.005 0.000 2.198 14 G HA2 -0.323 3.928 3.960 0.484 0.000 0.257 14 G HA3 -0.323 3.928 3.960 0.484 0.000 0.257 14 G C 0.022 174.925 174.900 0.006 0.000 1.042 14 G CA 0.712 45.815 45.100 0.006 0.000 0.791 14 G HN 0.340 nan 8.290 nan 0.000 0.502 15 R N -1.574 118.932 120.500 0.009 0.000 2.774 15 R HA 0.842 5.472 4.340 0.484 0.000 0.272 15 R C -0.022 176.289 176.300 0.017 0.000 1.000 15 R CA -0.499 55.608 56.100 0.010 0.000 0.906 15 R CB 0.991 31.295 30.300 0.007 0.000 1.227 15 R HN 1.021 nan 8.270 nan 0.000 0.468 16 A N 1.373 124.203 122.820 0.018 0.000 2.388 16 A HA 0.599 5.210 4.320 0.484 0.000 0.257 16 A C 0.308 177.900 177.584 0.013 0.000 1.095 16 A CA -0.135 51.920 52.037 0.030 0.000 0.791 16 A CB 0.491 19.506 19.000 0.025 0.000 1.029 16 A HN 0.906 nan 8.150 nan 0.000 0.489 17 A N 1.560 124.384 122.820 0.007 0.000 2.445 17 A HA 0.489 5.099 4.320 0.484 0.000 0.242 17 A C -0.006 177.529 177.584 -0.081 0.000 1.075 17 A CA -0.142 51.840 52.037 -0.093 0.000 0.777 17 A CB 0.053 18.882 19.000 -0.286 0.000 1.013 17 A HN 1.165 nan 8.150 nan 0.000 0.493 18 L N 2.737 123.911 121.223 -0.081 0.000 2.287 18 L HA 0.593 5.223 4.340 0.484 0.000 0.287 18 L C -1.005 175.819 176.870 -0.077 0.000 1.022 18 L CA -0.459 54.359 54.840 -0.037 0.000 0.814 18 L CB 0.737 42.813 42.059 0.028 0.000 1.217 18 L HN 0.635 nan 8.230 nan 0.000 0.420 19 I N 6.981 127.507 120.570 -0.072 0.000 2.460 19 I HA 0.328 4.788 4.170 0.484 0.000 0.277 19 I C -2.261 173.861 176.117 0.008 0.000 1.057 19 I CA -1.906 59.341 61.300 -0.089 0.000 1.179 19 I CB 1.212 39.093 38.000 -0.198 0.000 1.329 19 I HN 0.403 nan 8.210 nan 0.000 0.478 20 P HA -0.012 nan 4.420 nan 0.000 0.271 20 P C -1.248 176.160 177.300 0.180 0.000 1.216 20 P CA 0.142 63.298 63.100 0.095 0.000 0.776 20 P CB 0.345 32.087 31.700 0.070 0.000 0.881 21 Y N 4.154 124.483 120.300 0.048 0.000 2.326 21 Y HA 0.556 5.393 4.550 0.478 0.000 0.329 21 Y C -1.838 174.128 175.900 0.109 0.000 0.973 21 Y CA -1.362 56.782 58.100 0.073 0.000 1.162 21 Y CB 0.630 39.125 38.460 0.059 0.000 1.147 21 Y HN 0.191 nan 8.280 nan 0.000 0.456 22 L N 5.686 127.066 121.223 0.261 0.000 2.362 22 L HA 0.482 5.113 4.340 0.484 0.000 0.275 22 L C 0.021 177.032 176.870 0.235 0.000 0.998 22 L CA -0.908 54.036 54.840 0.173 0.000 0.820 22 L CB 2.372 44.605 42.059 0.291 0.000 1.270 22 L HN 0.540 nan 8.230 nan 0.000 0.415 23 T N 2.403 117.001 114.554 0.073 0.000 2.814 23 T HA 0.333 4.974 4.350 0.484 0.000 0.297 23 T C 0.452 175.204 174.700 0.087 0.000 0.956 23 T CA -0.386 61.754 62.100 0.066 0.000 1.123 23 T CB 1.121 69.952 68.868 -0.062 0.000 0.902 23 T HN 0.648 nan 8.240 nan 0.000 0.528 24 A N 2.764 125.499 122.820 -0.141 0.000 2.548 24 A HA 0.491 5.102 4.320 0.484 0.000 0.247 24 A C 1.580 178.944 177.584 -0.367 0.000 1.067 24 A CA 0.261 51.899 52.037 -0.665 0.000 0.757 24 A CB -0.811 17.922 19.000 -0.444 0.000 0.996 24 A HN 1.561 nan 8.150 nan 0.000 0.504 25 G N 0.905 109.435 108.800 -0.450 0.000 2.159 25 G HA2 -0.223 4.027 3.960 0.484 0.000 0.256 25 G HA3 -0.223 4.027 3.960 0.484 0.000 0.256 25 G C -0.072 174.900 174.900 0.120 0.000 0.977 25 G CA 0.476 45.535 45.100 -0.068 0.000 0.652 25 G HN 1.539 nan 8.290 nan 0.000 0.531 26 F N 1.262 121.250 119.950 0.064 0.000 2.458 26 F HA 0.679 5.495 4.527 0.480 0.000 0.336 26 F C -1.529 174.352 175.800 0.134 0.000 1.114 26 F CA -2.457 55.593 58.000 0.083 0.000 0.987 26 F CB 2.047 41.079 39.000 0.053 0.000 1.130 26 F HN -0.126 nan 8.300 nan 0.000 0.458 27 P HA 0.027 nan 4.420 nan 0.000 0.229 27 P C -0.702 176.418 177.300 -0.300 0.000 1.160 27 P CA 0.887 63.395 63.100 -0.987 0.000 0.777 27 P CB 0.152 31.375 31.700 -0.796 0.000 0.814 28 S N -3.021 112.605 115.700 -0.124 0.000 2.643 28 S HA 0.407 5.167 4.470 0.484 0.000 0.270 28 S C 0.776 175.411 174.600 0.059 0.000 1.166 28 S CA -0.933 57.254 58.200 -0.022 0.000 0.815 28 S CB 1.755 64.934 63.200 -0.034 0.000 1.139 28 S HN -0.164 nan 8.310 nan 0.000 0.472 29 R N 1.062 121.599 120.500 0.061 0.000 2.073 29 R HA -0.129 4.502 4.340 0.484 0.000 0.234 29 R C 2.162 178.553 176.300 0.152 0.000 1.134 29 R CA 2.253 58.414 56.100 0.102 0.000 0.952 29 R CB -0.527 29.811 30.300 0.062 0.000 0.850 29 R HN 0.904 nan 8.270 nan 0.000 0.433 30 E N -1.128 119.123 120.200 0.085 0.000 2.106 30 E HA -0.097 4.543 4.350 0.484 0.000 0.192 30 E C 1.912 178.546 176.600 0.057 0.000 0.984 30 E CA 1.201 57.640 56.400 0.065 0.000 0.806 30 E CB -0.441 29.276 29.700 0.030 0.000 0.750 30 E HN 0.444 nan 8.360 nan 0.000 0.458 31 G N 0.847 109.673 108.800 0.042 0.000 2.422 31 G HA2 -0.283 3.967 3.960 0.484 0.000 0.218 31 G HA3 -0.283 3.967 3.960 0.484 0.000 0.218 31 G C 1.345 176.277 174.900 0.054 0.000 1.146 31 G CA 0.710 45.815 45.100 0.009 0.000 0.769 31 G HN 0.379 nan 8.290 nan 0.000 0.547 32 F N 1.130 121.073 119.950 -0.011 0.000 2.102 32 F HA 0.032 4.853 4.527 0.490 0.000 0.298 32 F C 2.381 178.201 175.800 0.033 0.000 1.105 32 F CA 1.212 59.231 58.000 0.032 0.000 1.239 32 F CB -0.151 38.884 39.000 0.059 0.000 0.991 32 F HN 0.038 nan 8.300 nan 0.000 0.474 33 L N 0.032 121.249 121.223 -0.009 0.000 2.131 33 L HA -0.208 4.423 4.340 0.484 0.000 0.210 33 L C 2.473 179.258 176.870 -0.141 0.000 1.092 33 L CA 1.436 56.206 54.840 -0.117 0.000 0.759 33 L CB -0.708 41.383 42.059 0.054 0.000 0.903 33 L HN 0.262 nan 8.230 nan 0.000 0.435 34 Q N 0.069 119.820 119.800 -0.082 0.000 2.123 34 Q HA -0.089 4.542 4.340 0.484 0.000 0.199 34 Q C 2.182 178.126 176.000 -0.093 0.000 0.966 34 Q CA 1.662 57.425 55.803 -0.067 0.000 0.845 34 Q CB -0.124 28.592 28.738 -0.036 0.000 0.907 34 Q HN 0.414 nan 8.270 nan 0.000 0.439 35 A N -0.597 122.147 122.820 -0.127 0.000 1.902 35 A HA -0.118 4.493 4.320 0.484 0.000 0.217 35 A C 2.239 179.724 177.584 -0.166 0.000 1.181 35 A CA 1.551 53.516 52.037 -0.121 0.000 0.623 35 A CB -0.844 18.096 19.000 -0.099 0.000 0.818 35 A HN 0.257 nan 8.150 nan 0.000 0.443 36 V N 0.177 119.906 119.914 -0.308 0.000 2.287 36 V HA -0.308 4.102 4.120 0.484 0.000 0.248 36 V C 2.564 178.583 176.094 -0.127 0.000 1.053 36 V CA 2.436 64.573 62.300 -0.272 0.000 1.027 36 V CB -0.715 30.870 31.823 -0.397 0.000 0.646 36 V HN 0.811 nan 8.190 nan 0.000 0.447 37 E N 0.002 120.139 120.200 -0.106 0.000 2.085 37 E HA -0.271 4.369 4.350 0.484 0.000 0.194 37 E C 2.158 178.746 176.600 -0.021 0.000 0.994 37 E CA 1.707 58.076 56.400 -0.052 0.000 0.801 37 E CB -0.091 29.584 29.700 -0.043 0.000 0.743 37 E HN 0.718 nan 8.360 nan 0.000 0.453 38 E N -0.118 120.070 120.200 -0.019 0.000 2.106 38 E HA -0.145 4.495 4.350 0.484 0.000 0.192 38 E C 2.233 178.877 176.600 0.074 0.000 0.984 38 E CA 1.380 57.794 56.400 0.022 0.000 0.806 38 E CB 0.173 29.875 29.700 0.004 0.000 0.750 38 E HN 0.369 nan 8.360 nan 0.000 0.458 39 V N -1.336 118.604 119.914 0.043 0.000 3.052 39 V HA -0.020 4.390 4.120 0.484 0.000 0.254 39 V C 2.029 178.189 176.094 0.110 0.000 1.100 39 V CA 0.579 62.935 62.300 0.093 0.000 1.112 39 V CB -0.457 31.387 31.823 0.035 0.000 0.738 39 V HN 0.151 nan 8.190 nan 0.000 0.469 40 L N 0.287 121.535 121.223 0.042 0.000 2.051 40 L HA -0.102 4.529 4.340 0.484 0.000 0.214 40 L C 0.201 177.070 176.870 -0.000 0.000 1.076 40 L CA 2.288 57.136 54.840 0.015 0.000 0.758 40 L CB -1.696 40.356 42.059 -0.012 0.000 0.890 40 L HN 0.374 nan 8.230 nan 0.000 0.433 41 P HA -0.172 nan 4.420 nan 0.000 0.223 41 P C 0.613 177.736 177.300 -0.294 0.000 1.144 41 P CA 1.420 64.426 63.100 -0.157 0.000 0.783 41 P CB -0.007 31.578 31.700 -0.193 0.000 0.771 42 Y N -1.771 118.511 120.300 -0.030 0.000 2.467 42 Y HA 0.405 4.944 4.550 -0.018 0.000 0.250 42 Y C 1.094 176.969 175.900 -0.042 0.000 1.155 42 Y CA -0.463 57.618 58.100 -0.031 0.000 1.249 42 Y CB 0.016 38.462 38.460 -0.023 0.000 1.146 42 Y HN -0.209 nan 8.280 nan 0.000 0.524 43 A N 0.285 123.143 122.820 0.064 0.000 2.289 43 A HA 0.243 4.854 4.320 0.484 0.000 0.298 43 A C 0.477 178.031 177.584 -0.051 0.000 1.208 43 A CA -0.391 51.652 52.037 0.009 0.000 0.845 43 A CB 0.324 19.332 19.000 0.014 0.000 1.125 43 A HN 0.293 nan 8.150 nan 0.000 0.517 44 D N 1.143 121.482 120.400 -0.102 0.000 2.240 44 D HA 0.166 5.096 4.640 0.484 0.000 0.206 44 D C -0.173 176.015 176.300 -0.186 0.000 0.963 44 D CA 1.294 55.196 54.000 -0.164 0.000 0.863 44 D CB 0.245 40.899 40.800 -0.244 0.000 0.973 44 D HN 0.429 nan 8.370 nan 0.000 0.501 45 L N -0.127 120.987 121.223 -0.182 0.000 2.469 45 L HA 0.421 5.051 4.340 0.484 0.000 0.256 45 L C -1.251 175.600 176.870 -0.033 0.000 1.006 45 L CA -0.822 53.951 54.840 -0.113 0.000 0.832 45 L CB 2.416 44.332 42.059 -0.238 0.000 1.421 45 L HN -0.244 nan 8.230 nan 0.000 0.410 46 L N 1.053 122.318 121.223 0.069 0.000 2.410 46 L HA 0.609 5.240 4.340 0.484 0.000 0.270 46 L C -0.788 176.187 176.870 0.174 0.000 0.983 46 L CA -0.075 54.825 54.840 0.100 0.000 0.822 46 L CB 1.912 44.027 42.059 0.093 0.000 1.285 46 L HN 0.700 nan 8.230 nan 0.000 0.409 47 E N 4.996 125.300 120.200 0.172 0.000 2.166 47 E HA 0.528 5.168 4.350 0.484 0.000 0.275 47 E C -1.431 175.359 176.600 0.317 0.000 0.941 47 E CA -0.548 55.963 56.400 0.185 0.000 0.784 47 E CB 1.194 30.885 29.700 -0.016 0.000 1.115 47 E HN 0.661 nan 8.360 nan 0.000 0.399 48 I N 3.664 124.403 120.570 0.282 0.000 2.389 48 I HA 0.369 4.830 4.170 0.484 0.000 0.288 48 I C 0.386 176.670 176.117 0.278 0.000 0.999 48 I CA -0.831 60.670 61.300 0.336 0.000 1.129 48 I CB 1.955 40.129 38.000 0.290 0.000 1.288 48 I HN 0.571 nan 8.210 nan 0.000 0.444 49 G N 5.999 115.023 108.800 0.375 0.000 2.356 49 G HA2 0.505 4.756 3.960 0.484 0.000 0.298 49 G HA3 0.505 4.756 3.960 0.484 0.000 0.298 49 G C -1.012 173.983 174.900 0.159 0.000 1.145 49 G CA -0.464 44.832 45.100 0.326 0.000 0.850 49 G HN 0.434 nan 8.290 nan 0.000 0.487 50 L N 4.498 125.798 121.223 0.128 0.000 2.261 50 L HA 0.450 5.081 4.340 0.484 0.000 0.289 50 L C -2.010 174.978 176.870 0.197 0.000 1.059 50 L CA -2.188 52.724 54.840 0.121 0.000 0.816 50 L CB 0.876 42.991 42.059 0.094 0.000 1.191 50 L HN 0.211 nan 8.230 nan 0.000 0.431 51 P HA 0.059 nan 4.420 nan 0.000 0.264 51 P C -1.846 175.619 177.300 0.275 0.000 1.183 51 P CA 0.484 63.693 63.100 0.183 0.000 0.763 51 P CB 0.147 31.917 31.700 0.117 0.000 0.807 52 Y N 1.360 121.718 120.300 0.097 0.000 2.479 52 Y HA 0.255 5.095 4.550 0.483 0.000 0.338 52 Y C 1.332 177.215 175.900 -0.029 0.000 1.055 52 Y CA -0.621 57.511 58.100 0.053 0.000 1.023 52 Y CB 1.288 39.798 38.460 0.083 0.000 1.287 52 Y HN 0.433 nan 8.280 nan 0.000 0.447 53 S N 2.056 117.341 115.700 -0.691 0.000 2.368 53 S HA -0.161 4.600 4.470 0.484 0.000 0.226 53 S C 0.267 174.490 174.600 -0.627 0.000 1.044 53 S CA 1.834 59.696 58.200 -0.564 0.000 1.062 53 S CB -0.375 62.542 63.200 -0.471 0.000 0.931 53 S HN 0.727 nan 8.310 nan 0.000 0.440 60 P HA 0.004 nan 4.420 nan 0.000 0.221 60 P C 1.952 179.236 177.300 -0.027 0.000 1.150 60 P CA 0.864 63.957 63.100 -0.011 0.000 0.800 60 P CB 0.226 31.921 31.700 -0.009 0.000 0.787 61 V N 0.965 120.863 119.914 -0.027 0.000 2.261 61 V HA -0.208 4.203 4.120 0.484 0.000 0.246 61 V C 2.679 178.704 176.094 -0.114 0.000 1.047 61 V CA 1.556 63.821 62.300 -0.057 0.000 1.015 61 V CB -1.063 30.736 31.823 -0.040 0.000 0.642 61 V HN -0.018 nan 8.190 nan 0.000 0.446 62 I N -0.008 120.513 120.570 -0.082 0.000 2.286 62 I HA -0.237 4.223 4.170 0.484 0.000 0.248 62 I C 2.612 178.670 176.117 -0.097 0.000 1.115 62 I CA 1.538 62.772 61.300 -0.111 0.000 1.392 62 I CB -1.368 36.641 38.000 0.016 0.000 1.065 62 I HN 0.459 nan 8.210 nan 0.000 0.418 63 Q N 0.159 119.933 119.800 -0.044 0.000 2.135 63 Q HA -0.233 4.398 4.340 0.484 0.000 0.204 63 Q C 2.379 178.335 176.000 -0.073 0.000 0.981 63 Q CA 1.496 57.274 55.803 -0.042 0.000 0.856 63 Q CB -0.211 28.508 28.738 -0.032 0.000 0.902 63 Q HN 0.410 nan 8.270 nan 0.000 0.425 64 R N 0.270 120.714 120.500 -0.094 0.000 2.073 64 R HA -0.155 4.475 4.340 0.484 0.000 0.234 64 R C 2.193 178.398 176.300 -0.159 0.000 1.134 64 R CA 1.340 57.387 56.100 -0.088 0.000 0.952 64 R CB -0.246 30.010 30.300 -0.074 0.000 0.850 64 R HN 0.256 nan 8.270 nan 0.000 0.433 65 A N -0.271 122.302 122.820 -0.411 0.000 1.902 65 A HA -0.129 4.482 4.320 0.484 0.000 0.217 65 A C 2.171 179.597 177.584 -0.262 0.000 1.181 65 A CA 1.908 53.428 52.037 -0.861 0.000 0.623 65 A CB -0.525 17.748 19.000 -1.213 0.000 0.818 65 A HN 0.395 nan 8.150 nan 0.000 0.443 66 S N -0.544 115.071 115.700 -0.141 0.000 2.382 66 S HA -0.143 4.618 4.470 0.484 0.000 0.228 66 S C 1.949 176.561 174.600 0.019 0.000 1.027 66 S CA 1.496 59.689 58.200 -0.011 0.000 0.991 66 S CB -0.257 62.958 63.200 0.024 0.000 0.823 66 S HN 0.702 nan 8.310 nan 0.000 0.469 67 E N 1.556 121.755 120.200 -0.003 0.000 2.038 67 E HA -0.150 4.491 4.350 0.484 0.000 0.195 67 E C 1.945 178.581 176.600 0.061 0.000 1.000 67 E CA 1.015 57.422 56.400 0.013 0.000 0.803 67 E CB -0.529 29.171 29.700 0.000 0.000 0.750 67 E HN 0.322 nan 8.360 nan 0.000 0.448 68 L N 0.284 121.578 121.223 0.120 0.000 2.046 68 L HA -0.004 4.627 4.340 0.484 0.000 0.208 68 L C 2.205 179.173 176.870 0.163 0.000 1.077 68 L CA 2.252 57.195 54.840 0.172 0.000 0.747 68 L CB -1.080 41.164 42.059 0.308 0.000 0.896 68 L HN 0.219 nan 8.230 nan 0.000 0.432 69 A N -0.622 122.320 122.820 0.204 0.000 1.940 69 A HA -0.185 4.426 4.320 0.484 0.000 0.219 69 A C 2.275 179.912 177.584 0.088 0.000 1.176 69 A CA 2.052 54.179 52.037 0.150 0.000 0.631 69 A CB -0.847 18.242 19.000 0.148 0.000 0.814 69 A HN 0.509 nan 8.150 nan 0.000 0.446 70 L N -1.281 119.988 121.223 0.077 0.000 2.056 70 L HA -0.145 4.485 4.340 0.484 0.000 0.207 70 L C 2.825 179.724 176.870 0.049 0.000 1.078 70 L CA 1.262 56.137 54.840 0.059 0.000 0.749 70 L CB -0.447 41.637 42.059 0.042 0.000 0.901 70 L HN 0.337 nan 8.230 nan 0.000 0.433 71 R N 0.319 120.847 120.500 0.047 0.000 2.159 71 R HA -0.145 4.486 4.340 0.484 0.000 0.237 71 R C 1.634 177.956 176.300 0.037 0.000 1.131 71 R CA 1.027 57.150 56.100 0.038 0.000 0.982 71 R CB -0.158 30.165 30.300 0.038 0.000 0.868 71 R HN 0.336 nan 8.270 nan 0.000 0.453 72 K N -0.469 119.957 120.400 0.044 0.000 2.476 72 K HA 0.094 4.704 4.320 0.484 0.000 0.196 72 K C 0.602 177.222 176.600 0.034 0.000 1.025 72 K CA 0.486 56.794 56.287 0.035 0.000 1.138 72 K CB 0.932 33.452 32.500 0.033 0.000 0.860 72 K HN 0.373 nan 8.250 nan 0.000 0.515 73 G N 1.553 110.376 108.800 0.039 0.000 2.159 73 G HA2 -0.255 3.995 3.960 0.484 0.000 0.227 73 G HA3 -0.255 3.995 3.960 0.484 0.000 0.227 73 G C 0.043 174.971 174.900 0.047 0.000 0.986 73 G CA -0.082 45.042 45.100 0.041 0.000 0.651 73 G HN 0.209 nan 8.290 nan 0.000 0.523 74 M N 2.246 121.875 119.600 0.048 0.000 2.249 74 M HA 0.562 5.333 4.480 0.484 0.000 0.340 74 M C 0.750 177.096 176.300 0.077 0.000 1.166 74 M CA 0.326 55.654 55.300 0.046 0.000 1.115 74 M CB 0.701 33.322 32.600 0.036 0.000 1.606 74 M HN 1.117 nan 8.290 nan 0.000 0.448 75 S N 2.663 118.414 115.700 0.084 0.000 2.705 75 S HA 0.570 5.331 4.470 0.484 0.000 0.280 75 S C 0.350 175.027 174.600 0.129 0.000 1.174 75 S CA -0.609 57.672 58.200 0.134 0.000 0.823 75 S CB 0.774 64.060 63.200 0.145 0.000 1.162 75 S HN 0.472 nan 8.310 nan 0.000 0.487 76 V N 1.532 121.554 119.914 0.180 0.000 2.343 76 V HA -0.160 4.250 4.120 0.484 0.000 0.247 76 V C 2.766 178.796 176.094 -0.107 0.000 1.051 76 V CA 2.017 64.348 62.300 0.052 0.000 1.036 76 V CB -0.904 30.846 31.823 -0.121 0.000 0.654 76 V HN 0.794 nan 8.190 nan 0.000 0.451 77 Q N 0.111 119.899 119.800 -0.019 0.000 2.124 77 Q HA -0.129 4.502 4.340 0.484 0.000 0.202 77 Q C 2.413 178.375 176.000 -0.064 0.000 0.977 77 Q CA 1.860 57.622 55.803 -0.068 0.000 0.850 77 Q CB -0.798 27.981 28.738 0.067 0.000 0.901 77 Q HN 0.693 nan 8.270 nan 0.000 0.429 78 G N 0.489 109.285 108.800 -0.006 0.000 2.408 78 G HA2 -0.146 4.104 3.960 0.484 0.000 0.217 78 G HA3 -0.146 4.104 3.960 0.484 0.000 0.217 78 G C 1.518 176.398 174.900 -0.033 0.000 1.150 78 G CA 1.002 46.095 45.100 -0.011 0.000 0.776 78 G HN 0.441 nan 8.290 nan 0.000 0.542 79 A N 0.363 123.175 122.820 -0.014 0.000 1.968 79 A HA 0.220 4.831 4.320 0.484 0.000 0.217 79 A C 2.389 179.983 177.584 0.016 0.000 1.169 79 A CA 0.866 52.919 52.037 0.026 0.000 0.638 79 A CB -0.295 18.794 19.000 0.149 0.000 0.812 79 A HN 0.341 nan 8.150 nan 0.000 0.446 80 L N -0.751 120.362 121.223 -0.184 0.000 2.046 80 L HA -0.202 4.429 4.340 0.484 0.000 0.208 80 L C 2.669 179.423 176.870 -0.192 0.000 1.077 80 L CA 1.821 56.414 54.840 -0.411 0.000 0.747 80 L CB -0.358 41.320 42.059 -0.634 0.000 0.896 80 L HN 0.477 nan 8.230 nan 0.000 0.432 81 E N 0.510 120.638 120.200 -0.121 0.000 2.106 81 E HA -0.181 4.460 4.350 0.484 0.000 0.192 81 E C 2.153 178.751 176.600 -0.002 0.000 0.984 81 E CA 1.210 57.575 56.400 -0.059 0.000 0.806 81 E CB -0.213 29.465 29.700 -0.037 0.000 0.750 81 E HN 0.377 nan 8.360 nan 0.000 0.458 82 L N -0.496 120.738 121.223 0.018 0.000 2.093 82 L HA -0.128 4.502 4.340 0.484 0.000 0.208 82 L C 2.354 179.311 176.870 0.145 0.000 1.085 82 L CA 0.736 55.636 54.840 0.100 0.000 0.755 82 L CB -0.311 41.766 42.059 0.030 0.000 0.904 82 L HN 0.100 nan 8.230 nan 0.000 0.435 83 V N -0.215 119.761 119.914 0.103 0.000 2.343 83 V HA -0.268 4.142 4.120 0.484 0.000 0.247 83 V C 2.604 178.737 176.094 0.065 0.000 1.051 83 V CA 1.647 64.018 62.300 0.118 0.000 1.036 83 V CB -0.580 31.327 31.823 0.140 0.000 0.654 83 V HN 0.413 nan 8.190 nan 0.000 0.451 84 R N -0.217 120.294 120.500 0.017 0.000 2.081 84 R HA -0.159 4.472 4.340 0.484 0.000 0.235 84 R C 2.279 178.593 176.300 0.025 0.000 1.131 84 R CA 1.642 57.742 56.100 0.001 0.000 0.960 84 R CB -0.251 30.031 30.300 -0.029 0.000 0.856 84 R HN 0.621 nan 8.270 nan 0.000 0.436 85 E N 0.020 120.249 120.200 0.048 0.000 2.152 85 E HA -0.107 4.534 4.350 0.484 0.000 0.192 85 E C 1.979 178.616 176.600 0.062 0.000 0.983 85 E CA 0.929 57.361 56.400 0.054 0.000 0.818 85 E CB 0.167 29.912 29.700 0.075 0.000 0.758 85 E HN 0.112 nan 8.360 nan 0.000 0.467 86 V N 1.273 121.243 119.914 0.092 0.000 2.379 86 V HA -0.198 4.212 4.120 0.484 0.000 0.245 86 V C 2.322 178.443 176.094 0.045 0.000 1.044 86 V CA 1.537 63.883 62.300 0.075 0.000 1.036 86 V CB -0.365 31.534 31.823 0.126 0.000 0.664 86 V HN 0.100 nan 8.190 nan 0.000 0.453 87 R N 1.559 122.084 120.500 0.042 0.000 2.120 87 R HA -0.062 4.569 4.340 0.484 0.000 0.234 87 R C 1.984 178.290 176.300 0.011 0.000 1.123 87 R CA 1.770 57.883 56.100 0.021 0.000 0.975 87 R CB -0.906 29.401 30.300 0.012 0.000 0.866 87 R HN 0.441 nan 8.270 nan 0.000 0.446 88 A N -0.207 122.621 122.820 0.013 0.000 2.119 88 A HA 0.040 4.651 4.320 0.484 0.000 0.217 88 A C 1.940 179.526 177.584 0.004 0.000 1.153 88 A CA 0.968 53.008 52.037 0.006 0.000 0.692 88 A CB -0.264 18.741 19.000 0.008 0.000 0.799 88 A HN 0.360 nan 8.150 nan 0.000 0.458 89 L N -1.827 119.400 121.223 0.006 0.000 2.513 89 L HA 0.163 4.793 4.340 0.484 0.000 0.222 89 L C 0.963 177.831 176.870 -0.004 0.000 1.096 89 L CA 0.656 55.496 54.840 -0.001 0.000 0.857 89 L CB 0.317 42.373 42.059 -0.004 0.000 1.026 89 L HN 0.337 nan 8.230 nan 0.000 0.469 90 T N -1.503 113.051 114.554 -0.000 0.000 2.853 90 T HA 0.233 4.874 4.350 0.484 0.000 0.311 90 T C -0.243 174.457 174.700 -0.002 0.000 1.307 90 T CA -0.474 61.624 62.100 -0.003 0.000 1.019 90 T CB 1.769 70.635 68.868 -0.003 0.000 1.264 90 T HN 0.104 nan 8.240 nan 0.000 0.497 91 E N 0.824 121.021 120.200 -0.005 0.000 2.481 91 E HA 0.183 4.824 4.350 0.484 0.000 0.198 91 E C 0.099 176.698 176.600 -0.002 0.000 1.027 91 E CA -0.100 56.298 56.400 -0.004 0.000 0.900 91 E CB 0.512 30.208 29.700 -0.006 0.000 0.993 91 E HN 0.377 nan 8.360 nan 0.000 0.482 92 K N 1.953 122.353 120.400 -0.001 0.000 2.319 92 K HA 0.126 4.737 4.320 0.484 0.000 0.265 92 K C -2.507 174.107 176.600 0.023 0.000 1.000 92 K CA -1.639 54.650 56.287 0.003 0.000 0.943 92 K CB 0.038 32.534 32.500 -0.007 0.000 0.950 92 K HN -0.179 nan 8.250 nan 0.000 0.485 93 P HA 0.001 nan 4.420 nan 0.000 0.264 93 P C -1.009 176.372 177.300 0.134 0.000 1.193 93 P CA 0.441 63.604 63.100 0.105 0.000 0.763 93 P CB 0.411 32.262 31.700 0.251 0.000 0.810 94 L N 4.261 125.498 121.223 0.023 0.000 2.349 94 L HA 0.493 5.124 4.340 0.484 0.000 0.278 94 L C -0.466 176.344 176.870 -0.100 0.000 0.996 94 L CA -0.506 54.365 54.840 0.052 0.000 0.825 94 L CB 0.931 43.005 42.059 0.026 0.000 1.243 94 L HN 0.280 nan 8.230 nan 0.000 0.412 95 F N 3.360 123.336 119.950 0.043 0.000 2.482 95 F HA 0.449 5.266 4.527 0.483 0.000 0.331 95 F C -0.120 175.663 175.800 -0.027 0.000 1.115 95 F CA -0.659 57.343 58.000 0.003 0.000 0.955 95 F CB 2.086 41.096 39.000 0.017 0.000 1.136 95 F HN 0.257 nan 8.300 nan 0.000 0.452 96 L N 5.769 127.008 121.223 0.027 0.000 2.264 96 L HA 0.462 5.093 4.340 0.484 0.000 0.289 96 L C -0.460 176.373 176.870 -0.061 0.000 1.044 96 L CA -0.332 54.475 54.840 -0.056 0.000 0.807 96 L CB 0.707 42.599 42.059 -0.278 0.000 1.192 96 L HN 0.558 nan 8.230 nan 0.000 0.425 97 M N 5.387 124.956 119.600 -0.052 0.000 2.108 97 M HA 0.363 5.133 4.480 0.484 0.000 0.354 97 M C -0.792 175.453 176.300 -0.091 0.000 1.229 97 M CA 0.310 55.544 55.300 -0.111 0.000 1.081 97 M CB 0.446 32.950 32.600 -0.161 0.000 1.606 97 M HN 0.776 nan 8.290 nan 0.000 0.467 98 T N 4.771 119.234 114.554 -0.152 0.000 2.923 98 T HA 0.540 5.180 4.350 0.484 0.000 0.311 98 T C -1.298 173.250 174.700 -0.255 0.000 1.183 98 T CA -0.343 61.678 62.100 -0.132 0.000 1.020 98 T CB 0.789 69.610 68.868 -0.078 0.000 1.165 98 T HN 0.520 nan 8.240 nan 0.000 0.482 99 Y N 2.459 122.664 120.300 -0.159 0.000 2.299 99 Y HA 0.336 5.177 4.550 0.485 0.000 0.335 99 Y C 1.365 177.063 175.900 -0.337 0.000 1.287 99 Y CA -0.493 57.471 58.100 -0.226 0.000 1.424 99 Y CB 0.564 38.829 38.460 -0.324 0.000 1.326 99 Y HN 0.506 nan 8.280 nan 0.000 0.567 100 L N 1.543 122.695 121.223 -0.118 0.000 2.156 100 L HA -0.168 4.463 4.340 0.484 0.000 0.208 100 L C 2.042 178.754 176.870 -0.264 0.000 1.095 100 L CA 1.389 56.117 54.840 -0.187 0.000 0.770 100 L CB -0.925 41.085 42.059 -0.082 0.000 0.914 100 L HN 0.758 nan 8.230 nan 0.000 0.439 101 N N 0.085 118.600 118.700 -0.308 0.000 2.037 101 N HA -0.179 4.851 4.740 0.484 0.000 0.196 101 N C -0.866 174.523 175.510 -0.202 0.000 1.034 101 N CA 2.329 55.227 53.050 -0.253 0.000 0.861 101 N CB -0.920 37.375 38.487 -0.321 0.000 1.039 101 N HN 0.270 nan 8.380 nan 0.000 0.427 102 P HA -0.049 nan 4.420 nan 0.000 0.218 102 P C 1.840 179.052 177.300 -0.146 0.000 1.149 102 P CA 0.816 63.892 63.100 -0.040 0.000 0.817 102 P CB -0.074 31.652 31.700 0.043 0.000 0.785 103 V N 0.319 119.884 119.914 -0.582 0.000 2.358 103 V HA -0.198 4.212 4.120 0.484 0.000 0.246 103 V C 2.733 178.641 176.094 -0.308 0.000 1.047 103 V CA 1.489 63.266 62.300 -0.873 0.000 1.035 103 V CB -1.224 29.991 31.823 -1.014 0.000 0.658 103 V HN 0.020 nan 8.190 nan 0.000 0.452 104 L N 0.213 121.319 121.223 -0.194 0.000 2.093 104 L HA -0.091 4.540 4.340 0.484 0.000 0.208 104 L C 2.757 179.621 176.870 -0.011 0.000 1.085 104 L CA 1.396 56.188 54.840 -0.081 0.000 0.755 104 L CB -0.909 41.110 42.059 -0.066 0.000 0.904 104 L HN 0.347 nan 8.230 nan 0.000 0.435 105 A N -0.350 122.485 122.820 0.024 0.000 1.902 105 A HA -0.212 4.398 4.320 0.484 0.000 0.217 105 A C 1.870 179.468 177.584 0.023 0.000 1.181 105 A CA 1.477 53.533 52.037 0.032 0.000 0.623 105 A CB -0.848 18.194 19.000 0.069 0.000 0.818 105 A HN 0.511 nan 8.150 nan 0.000 0.443 106 W N -1.026 120.290 121.300 0.026 0.000 2.658 106 W HA 0.371 5.323 4.660 0.487 0.000 0.263 106 W C 1.156 177.701 176.519 0.044 0.000 1.274 106 W CA 1.402 58.793 57.345 0.077 0.000 1.343 106 W CB -0.035 29.555 29.460 0.217 0.000 1.106 106 W HN 0.676 nan 8.180 nan 0.000 0.615 107 G N -0.641 108.275 108.800 0.194 0.000 3.355 107 G HA2 -0.158 4.093 3.960 0.484 0.000 0.686 107 G HA3 -0.158 4.093 3.960 0.484 0.000 0.686 107 G C -1.852 173.097 174.900 0.081 0.000 1.097 107 G CA -0.729 44.435 45.100 0.106 0.000 0.881 107 G HN -0.132 nan 8.290 nan 0.000 0.550 108 P HA -0.150 nan 4.420 nan 0.000 0.215 108 P C 1.618 178.935 177.300 0.029 0.000 1.163 108 P CA 1.768 64.777 63.100 -0.151 0.000 0.894 108 P CB 0.227 31.928 31.700 0.002 0.000 0.791 109 E N -0.604 119.688 120.200 0.153 0.000 2.085 109 E HA -0.263 4.378 4.350 0.484 0.000 0.194 109 E C 2.290 179.004 176.600 0.189 0.000 0.994 109 E CA 1.020 57.544 56.400 0.206 0.000 0.801 109 E CB -0.174 29.614 29.700 0.147 0.000 0.743 109 E HN -0.004 nan 8.360 nan 0.000 0.453 110 R N -0.503 120.098 120.500 0.169 0.000 2.066 110 R HA -0.145 4.486 4.340 0.484 0.000 0.232 110 R C 2.294 178.692 176.300 0.163 0.000 1.131 110 R CA 1.432 57.637 56.100 0.176 0.000 0.955 110 R CB -0.481 29.959 30.300 0.234 0.000 0.851 110 R HN 0.221 nan 8.270 nan 0.000 0.432 111 F N 0.524 120.479 119.950 0.009 0.000 2.069 111 F HA -0.231 4.586 4.527 0.483 0.000 0.298 111 F C 1.611 177.437 175.800 0.042 0.000 1.113 111 F CA 1.693 59.642 58.000 -0.084 0.000 1.214 111 F CB -0.307 38.541 39.000 -0.253 0.000 0.978 111 F HN -0.023 nan 8.300 nan 0.000 0.474 112 F N 0.792 120.980 119.950 0.396 0.000 2.171 112 F HA -0.006 4.812 4.527 0.484 0.000 0.300 112 F C 2.682 178.540 175.800 0.098 0.000 1.090 112 F CA 1.065 59.215 58.000 0.250 0.000 1.293 112 F CB -1.671 37.450 39.000 0.201 0.000 1.013 112 F HN 0.062 nan 8.300 nan 0.000 0.486 113 G N 0.178 109.127 108.800 0.247 0.000 2.421 113 G HA2 -0.200 4.050 3.960 0.484 0.000 0.216 113 G HA3 -0.200 4.050 3.960 0.484 0.000 0.216 113 G C 1.841 176.744 174.900 0.005 0.000 1.171 113 G CA 0.806 45.974 45.100 0.113 0.000 0.775 113 G HN 0.323 nan 8.290 nan 0.000 0.543 114 L N -0.964 120.203 121.223 -0.093 0.000 2.046 114 L HA 0.019 4.649 4.340 0.484 0.000 0.208 114 L C 2.712 179.350 176.870 -0.386 0.000 1.077 114 L CA 0.885 55.553 54.840 -0.286 0.000 0.747 114 L CB -0.386 41.382 42.059 -0.485 0.000 0.896 114 L HN 0.154 nan 8.230 nan 0.000 0.432 115 F N 0.179 119.966 119.950 -0.272 0.000 2.259 115 F HA -0.188 4.629 4.527 0.484 0.000 0.298 115 F C 2.577 178.302 175.800 -0.125 0.000 1.088 115 F CA 1.175 59.035 58.000 -0.234 0.000 1.358 115 F CB -0.137 38.694 39.000 -0.283 0.000 1.040 115 F HN -0.048 nan 8.300 nan 0.000 0.505 116 K N 0.687 121.132 120.400 0.075 0.000 2.057 116 K HA -0.177 4.433 4.320 0.484 0.000 0.206 116 K C 1.950 178.539 176.600 -0.019 0.000 1.050 116 K CA 1.511 57.813 56.287 0.025 0.000 0.935 116 K CB -0.467 32.052 32.500 0.033 0.000 0.715 116 K HN 0.220 nan 8.250 nan 0.000 0.439 117 Q N -0.730 119.044 119.800 -0.043 0.000 2.135 117 Q HA -0.100 4.530 4.340 0.484 0.000 0.204 117 Q C 1.844 177.797 176.000 -0.078 0.000 0.981 117 Q CA 1.584 57.350 55.803 -0.061 0.000 0.856 117 Q CB -0.209 28.482 28.738 -0.079 0.000 0.902 117 Q HN 0.479 nan 8.270 nan 0.000 0.425 118 A N -0.708 122.042 122.820 -0.116 0.000 2.119 118 A HA 0.107 4.718 4.320 0.484 0.000 0.217 118 A C 1.489 179.042 177.584 -0.052 0.000 1.153 118 A CA 1.279 53.245 52.037 -0.118 0.000 0.692 118 A CB -0.125 18.748 19.000 -0.213 0.000 0.799 118 A HN 0.526 nan 8.150 nan 0.000 0.458 119 G N -2.825 105.955 108.800 -0.033 0.000 2.205 119 G HA2 0.222 4.473 3.960 0.484 0.000 0.180 119 G HA3 0.222 4.473 3.960 0.484 0.000 0.180 119 G C 0.311 175.197 174.900 -0.024 0.000 1.004 119 G CA 0.034 45.121 45.100 -0.022 0.000 0.670 119 G HN 1.420 nan 8.290 nan 0.000 0.496 120 A N 0.348 123.162 122.820 -0.010 0.000 2.440 120 A HA 0.658 5.268 4.320 0.484 0.000 0.251 120 A C 1.466 178.955 177.584 -0.159 0.000 1.089 120 A CA 1.417 53.421 52.037 -0.056 0.000 0.779 120 A CB 0.408 19.415 19.000 0.012 0.000 1.022 120 A HN 0.599 nan 8.150 nan 0.000 0.492 121 T N 1.210 115.577 114.554 -0.311 0.000 2.978 121 T HA 0.378 5.018 4.350 0.484 0.000 0.262 121 T C 0.979 175.324 174.700 -0.592 0.000 1.063 121 T CA 1.231 63.085 62.100 -0.410 0.000 1.140 121 T CB -0.027 68.560 68.868 -0.468 0.000 0.886 121 T HN 1.281 nan 8.240 nan 0.000 0.470 122 G N 0.337 108.621 108.800 -0.860 0.000 2.489 122 G HA2 0.522 4.772 3.960 0.484 0.000 0.305 122 G HA3 0.522 4.772 3.960 0.484 0.000 0.305 122 G C -1.824 172.866 174.900 -0.350 0.000 1.311 122 G CA -0.260 44.456 45.100 -0.640 0.000 0.813 122 G HN 0.415 nan 8.290 nan 0.000 0.480 123 V N -2.208 117.642 119.914 -0.107 0.000 2.962 123 V HA 0.853 5.264 4.120 0.484 0.000 0.313 123 V C -0.585 175.461 176.094 -0.079 0.000 1.099 123 V CA -1.154 61.123 62.300 -0.038 0.000 0.971 123 V CB 1.810 33.627 31.823 -0.011 0.000 1.028 123 V HN 0.753 nan 8.190 nan 0.000 0.430 124 I N 3.529 124.029 120.570 -0.116 0.000 2.389 124 I HA 0.454 4.915 4.170 0.484 0.000 0.288 124 I C -0.725 175.261 176.117 -0.218 0.000 0.999 124 I CA -0.389 60.762 61.300 -0.249 0.000 1.129 124 I CB 1.758 39.609 38.000 -0.249 0.000 1.288 124 I HN 0.480 nan 8.210 nan 0.000 0.444 125 L N 8.804 129.883 121.223 -0.240 0.000 2.435 125 L HA 0.329 4.960 4.340 0.484 0.000 0.253 125 L C -1.414 175.427 176.870 -0.048 0.000 1.087 125 L CA -1.264 53.508 54.840 -0.113 0.000 0.950 125 L CB 0.747 42.821 42.059 0.026 0.000 1.304 125 L HN 0.403 nan 8.230 nan 0.000 0.453 126 P HA -0.185 nan 4.420 nan 0.000 0.218 126 P C 0.449 177.741 177.300 -0.014 0.000 1.148 126 P CA 1.306 64.350 63.100 -0.093 0.000 0.822 126 P CB 0.201 31.772 31.700 -0.215 0.000 0.784 127 D N -0.735 119.661 120.400 -0.007 0.000 2.525 127 D HA 0.132 5.063 4.640 0.484 0.000 0.229 127 D C -0.121 176.214 176.300 0.059 0.000 1.202 127 D CA -0.597 53.450 54.000 0.078 0.000 0.828 127 D CB -0.592 40.327 40.800 0.198 0.000 1.008 127 D HN 0.109 nan 8.370 nan 0.000 0.493 128 L N 0.618 121.883 121.223 0.070 0.000 2.377 128 L HA 0.515 5.145 4.340 0.484 0.000 0.270 128 L C -2.976 173.888 176.870 -0.010 0.000 0.991 128 L CA -1.918 52.951 54.840 0.048 0.000 0.851 128 L CB 2.111 44.231 42.059 0.102 0.000 1.218 128 L HN -0.303 nan 8.230 nan 0.000 0.420 129 P HA 0.275 nan 4.420 nan 0.000 0.275 129 P C -2.032 175.058 177.300 -0.349 0.000 1.276 129 P CA -1.200 61.803 63.100 -0.161 0.000 0.782 129 P CB 0.548 32.186 31.700 -0.104 0.000 0.851 130 P HA -0.254 nan 4.420 nan 0.000 0.216 130 P C 0.825 177.591 177.300 -0.889 0.000 1.150 130 P CA 1.635 64.104 63.100 -1.052 0.000 0.843 130 P CB -0.006 30.661 31.700 -1.723 0.000 0.787 131 D N 0.312 120.346 120.400 -0.611 0.000 2.309 131 D HA -0.174 4.757 4.640 0.484 0.000 0.212 131 D C 1.467 177.628 176.300 -0.231 0.000 0.968 131 D CA 0.865 54.651 54.000 -0.356 0.000 0.882 131 D CB -0.700 40.043 40.800 -0.094 0.000 0.918 131 D HN 0.319 nan 8.370 nan 0.000 0.503 132 E N -0.205 119.861 120.200 -0.223 0.000 2.371 132 E HA -0.031 4.609 4.350 0.484 0.000 0.194 132 E C 0.071 176.596 176.600 -0.126 0.000 1.012 132 E CA 0.425 56.743 56.400 -0.136 0.000 0.860 132 E CB 0.351 29.988 29.700 -0.104 0.000 0.811 132 E HN 0.086 nan 8.360 nan 0.000 0.502 133 D N -0.836 119.456 120.400 -0.179 0.000 2.978 133 D HA 0.112 5.042 4.640 0.484 0.000 0.268 133 D C -2.294 173.915 176.300 -0.151 0.000 1.252 133 D CA -1.726 52.202 54.000 -0.119 0.000 0.771 133 D CB 0.854 41.614 40.800 -0.068 0.000 1.361 133 D HN -0.191 nan 8.370 nan 0.000 0.558 134 P HA -0.005 nan 4.420 nan 0.000 0.220 134 P C 1.467 178.751 177.300 -0.027 0.000 1.148 134 P CA 0.898 63.922 63.100 -0.126 0.000 0.803 134 P CB 0.403 32.089 31.700 -0.023 0.000 0.782 135 G N 0.386 109.180 108.800 -0.010 0.000 2.418 135 G HA2 -0.235 4.015 3.960 0.484 0.000 0.217 135 G HA3 -0.235 4.015 3.960 0.484 0.000 0.217 135 G C 1.412 176.339 174.900 0.044 0.000 1.158 135 G CA 0.273 45.386 45.100 0.021 0.000 0.771 135 G HN 0.218 nan 8.290 nan 0.000 0.545 136 L N 1.093 122.344 121.223 0.047 0.000 2.056 136 L HA -0.011 4.619 4.340 0.484 0.000 0.207 136 L C 2.911 179.840 176.870 0.099 0.000 1.078 136 L CA 1.450 56.358 54.840 0.114 0.000 0.749 136 L CB -0.786 41.344 42.059 0.119 0.000 0.901 136 L HN 0.170 nan 8.230 nan 0.000 0.433 137 V N 0.663 120.606 119.914 0.048 0.000 2.295 137 V HA -0.273 4.138 4.120 0.484 0.000 0.246 137 V C 2.763 178.876 176.094 0.031 0.000 1.049 137 V CA 1.860 64.201 62.300 0.069 0.000 1.024 137 V CB -0.685 31.167 31.823 0.049 0.000 0.648 137 V HN 0.454 nan 8.190 nan 0.000 0.447 138 R N -0.513 120.010 120.500 0.040 0.000 2.120 138 R HA -0.154 4.476 4.340 0.484 0.000 0.234 138 R C 2.232 178.541 176.300 0.016 0.000 1.123 138 R CA 1.412 57.532 56.100 0.034 0.000 0.975 138 R CB -0.582 29.743 30.300 0.042 0.000 0.866 138 R HN 0.393 nan 8.270 nan 0.000 0.446 139 L N 0.893 122.136 121.223 0.033 0.000 2.017 139 L HA -0.127 4.504 4.340 0.484 0.000 0.208 139 L C 2.280 179.141 176.870 -0.015 0.000 1.073 139 L CA 2.080 56.957 54.840 0.062 0.000 0.745 139 L CB -0.743 41.412 42.059 0.161 0.000 0.894 139 L HN 0.109 nan 8.230 nan 0.000 0.432 140 A N -1.155 121.534 122.820 -0.218 0.000 1.902 140 A HA -0.249 4.362 4.320 0.484 0.000 0.217 140 A C 2.168 179.602 177.584 -0.249 0.000 1.181 140 A CA 1.828 53.541 52.037 -0.540 0.000 0.623 140 A CB -0.594 17.735 19.000 -1.119 0.000 0.818 140 A HN 0.689 nan 8.150 nan 0.000 0.443 141 Q N -0.654 119.060 119.800 -0.143 0.000 2.119 141 Q HA -0.173 4.458 4.340 0.484 0.000 0.201 141 Q C 1.942 177.919 176.000 -0.037 0.000 0.972 141 Q CA 1.465 57.226 55.803 -0.070 0.000 0.847 141 Q CB -0.189 28.538 28.738 -0.019 0.000 0.903 141 Q HN 0.749 nan 8.270 nan 0.000 0.433 142 E N 0.598 120.787 120.200 -0.019 0.000 2.150 142 E HA -0.138 4.503 4.350 0.484 0.000 0.193 142 E C 1.825 178.429 176.600 0.006 0.000 0.985 142 E CA 0.652 57.054 56.400 0.003 0.000 0.814 142 E CB 0.007 29.719 29.700 0.019 0.000 0.752 142 E HN 0.372 nan 8.360 nan 0.000 0.466 143 I N -0.385 120.187 120.570 0.003 0.000 2.830 143 I HA -0.099 4.362 4.170 0.484 0.000 0.263 143 I C 1.463 177.580 176.117 -0.000 0.000 1.230 143 I CA 0.884 62.196 61.300 0.021 0.000 1.480 143 I CB 0.106 38.142 38.000 0.060 0.000 1.095 143 I HN 0.286 nan 8.210 nan 0.000 0.455 144 G N 0.807 109.592 108.800 -0.025 0.000 2.175 144 G HA2 -0.170 4.081 3.960 0.484 0.000 0.182 144 G HA3 -0.170 4.081 3.960 0.484 0.000 0.182 144 G C 0.031 174.896 174.900 -0.058 0.000 1.003 144 G CA -0.608 44.474 45.100 -0.031 0.000 0.666 144 G HN 0.175 nan 8.290 nan 0.000 0.506 145 L N 1.029 122.198 121.223 -0.092 0.000 2.307 145 L HA 0.557 5.188 4.340 0.484 0.000 0.282 145 L C 0.677 177.468 176.870 -0.131 0.000 1.051 145 L CA -0.834 53.923 54.840 -0.137 0.000 0.804 145 L CB 1.321 43.273 42.059 -0.179 0.000 1.197 145 L HN 0.138 nan 8.230 nan 0.000 0.431 146 E N 1.009 121.138 120.200 -0.120 0.000 2.366 146 E HA 0.233 4.873 4.350 0.484 0.000 0.266 146 E C -0.486 176.066 176.600 -0.080 0.000 1.051 146 E CA -0.213 56.170 56.400 -0.028 0.000 0.884 146 E CB 1.116 30.895 29.700 0.132 0.000 1.006 146 E HN 0.562 nan 8.360 nan 0.000 0.417 147 T N -1.157 113.310 114.554 -0.144 0.000 2.864 147 T HA 0.414 5.055 4.350 0.484 0.000 0.299 147 T C -0.423 173.871 174.700 -0.677 0.000 1.011 147 T CA -0.886 60.978 62.100 -0.393 0.000 0.975 147 T CB 0.618 69.291 68.868 -0.324 0.000 0.962 147 T HN 0.078 nan 8.240 nan 0.000 0.448 148 V N 4.738 124.191 119.914 -0.769 0.000 2.432 148 V HA 0.555 4.966 4.120 0.484 0.000 0.275 148 V C -0.509 175.031 176.094 -0.925 0.000 1.043 148 V CA -0.545 61.256 62.300 -0.832 0.000 0.925 148 V CB 0.175 31.384 31.823 -1.024 0.000 0.985 148 V HN 0.845 nan 8.190 nan 0.000 0.466 149 F N 3.956 123.829 119.950 -0.128 0.000 2.575 149 F HA 0.696 5.515 4.527 0.487 0.000 0.330 149 F C -0.228 175.562 175.800 -0.018 0.000 1.056 149 F CA -1.042 56.922 58.000 -0.060 0.000 0.964 149 F CB 1.615 40.592 39.000 -0.038 0.000 1.258 149 F HN 0.185 nan 8.300 nan 0.000 0.484 150 L N 1.931 123.266 121.223 0.187 0.000 2.344 150 L HA 0.612 5.243 4.340 0.484 0.000 0.272 150 L C -0.633 176.265 176.870 0.046 0.000 1.035 150 L CA -0.382 54.506 54.840 0.080 0.000 0.807 150 L CB 1.385 43.452 42.059 0.014 0.000 1.237 150 L HN 0.423 nan 8.230 nan 0.000 0.442 151 L N 1.183 122.403 121.223 -0.004 0.000 2.371 151 L HA 0.927 5.558 4.340 0.484 0.000 0.262 151 L C -0.557 176.278 176.870 -0.058 0.000 1.006 151 L CA -0.645 54.190 54.840 -0.008 0.000 0.818 151 L CB 2.126 44.198 42.059 0.021 0.000 1.354 151 L HN 0.742 nan 8.230 nan 0.000 0.415 152 A N 1.673 124.466 122.820 -0.045 0.000 2.435 152 A HA 0.775 5.386 4.320 0.484 0.000 0.296 152 A C -2.415 175.152 177.584 -0.028 0.000 1.147 152 A CA -1.419 50.576 52.037 -0.070 0.000 0.775 152 A CB 1.254 20.212 19.000 -0.071 0.000 1.340 152 A HN 0.535 nan 8.150 nan 0.000 0.427 153 P HA -0.106 nan 4.420 nan 0.000 0.221 153 P C 1.340 178.648 177.300 0.013 0.000 1.145 153 P CA 2.166 65.279 63.100 0.022 0.000 0.795 153 P CB 0.051 31.769 31.700 0.031 0.000 0.775 154 T N -5.328 109.223 114.554 -0.005 0.000 3.088 154 T HA 0.068 4.708 4.350 0.484 0.000 0.259 154 T C 0.930 175.630 174.700 -0.000 0.000 1.122 154 T CA -0.029 62.070 62.100 -0.002 0.000 1.095 154 T CB -0.820 68.043 68.868 -0.009 0.000 0.930 154 T HN -0.099 nan 8.240 nan 0.000 0.508 155 S N 3.489 119.189 115.700 0.000 0.000 2.544 155 S HA 0.255 5.016 4.470 0.484 0.000 0.290 155 S C 0.950 175.554 174.600 0.006 0.000 1.276 155 S CA -0.231 57.971 58.200 0.003 0.000 1.075 155 S CB 0.317 63.520 63.200 0.006 0.000 0.849 155 S HN 0.786 nan 8.310 nan 0.000 0.494 156 T N 0.891 115.448 114.554 0.004 0.000 2.766 156 T HA 0.160 4.800 4.350 0.484 0.000 0.295 156 T C 0.727 175.430 174.700 0.005 0.000 1.024 156 T CA -0.733 61.369 62.100 0.004 0.000 1.018 156 T CB 0.436 69.305 68.868 0.002 0.000 1.002 156 T HN 0.436 nan 8.240 nan 0.000 0.532 157 D N 0.744 121.147 120.400 0.004 0.000 2.144 157 D HA -0.068 4.862 4.640 0.484 0.000 0.199 157 D C 2.323 178.624 176.300 0.002 0.000 0.984 157 D CA 1.564 55.566 54.000 0.004 0.000 0.834 157 D CB -0.684 40.117 40.800 0.002 0.000 0.955 157 D HN 0.735 nan 8.370 nan 0.000 0.465 158 A N 0.985 123.806 122.820 0.001 0.000 1.898 158 A HA -0.170 4.441 4.320 0.484 0.000 0.216 158 A C 2.213 179.798 177.584 0.001 0.000 1.181 158 A CA 1.630 53.666 52.037 -0.000 0.000 0.620 158 A CB -0.407 18.593 19.000 -0.001 0.000 0.819 158 A HN 0.118 nan 8.150 nan 0.000 0.442 159 R N -0.075 120.426 120.500 0.003 0.000 2.115 159 R HA 0.074 4.704 4.340 0.484 0.000 0.226 159 R C 1.742 178.048 176.300 0.010 0.000 1.100 159 R CA 1.214 57.317 56.100 0.004 0.000 0.980 159 R CB -0.517 29.784 30.300 0.002 0.000 0.875 159 R HN 0.535 nan 8.270 nan 0.000 0.445 160 I N 0.549 121.126 120.570 0.011 0.000 2.163 160 I HA -0.272 4.189 4.170 0.484 0.000 0.243 160 I C 2.398 178.523 176.117 0.013 0.000 1.085 160 I CA 1.435 62.745 61.300 0.016 0.000 1.347 160 I CB -0.504 37.504 38.000 0.014 0.000 1.044 160 I HN 0.328 nan 8.210 nan 0.000 0.408 161 A N 0.331 123.154 122.820 0.005 0.000 1.908 161 A HA -0.227 4.383 4.320 0.484 0.000 0.218 161 A C 2.380 179.959 177.584 -0.009 0.000 1.181 161 A CA 2.590 54.624 52.037 -0.005 0.000 0.627 161 A CB -1.140 17.855 19.000 -0.009 0.000 0.818 161 A HN 0.408 nan 8.150 nan 0.000 0.445 162 T N -0.472 114.084 114.554 0.003 0.000 2.708 162 T HA -0.105 4.535 4.350 0.484 0.000 0.266 162 T C 1.883 176.619 174.700 0.060 0.000 1.037 162 T CA 1.601 63.713 62.100 0.019 0.000 1.146 162 T CB -0.400 68.484 68.868 0.027 0.000 0.865 162 T HN 0.163 nan 8.240 nan 0.000 0.435 163 V N 2.199 122.146 119.914 0.054 0.000 2.358 163 V HA -0.124 4.287 4.120 0.484 0.000 0.246 163 V C 2.782 178.936 176.094 0.100 0.000 1.047 163 V CA 1.645 63.994 62.300 0.081 0.000 1.035 163 V CB -0.826 31.039 31.823 0.070 0.000 0.658 163 V HN 0.546 nan 8.190 nan 0.000 0.452 164 V N 0.781 120.726 119.914 0.052 0.000 3.078 164 V HA -0.135 4.275 4.120 0.484 0.000 0.265 164 V C 2.207 178.298 176.094 -0.005 0.000 1.122 164 V CA 1.876 64.200 62.300 0.038 0.000 1.141 164 V CB -1.243 30.590 31.823 0.017 0.000 0.735 164 V HN 0.723 nan 8.190 nan 0.000 0.498 165 R N -1.440 119.014 120.500 -0.077 0.000 2.297 165 R HA 0.109 4.740 4.340 0.484 0.000 0.197 165 R C 1.686 177.801 176.300 -0.308 0.000 0.943 165 R CA 0.783 56.766 56.100 -0.196 0.000 1.038 165 R CB -0.403 29.732 30.300 -0.275 0.000 0.957 165 R HN 0.611 nan 8.270 nan 0.000 0.484 166 H N 0.183 119.261 119.070 0.013 0.000 2.681 166 H HA 0.328 5.175 4.556 0.484 0.000 0.268 166 H C 0.431 175.894 175.328 0.225 0.000 0.967 166 H CA 0.387 56.459 56.048 0.040 0.000 1.233 166 H CB 0.569 30.236 29.762 -0.157 0.000 1.445 166 H HN 0.265 nan 8.280 nan 0.000 0.494 167 A N 2.075 125.111 122.820 0.359 0.000 2.425 167 A HA 0.407 5.017 4.320 0.484 0.000 0.249 167 A C 0.635 178.280 177.584 0.101 0.000 1.084 167 A CA 0.304 52.510 52.037 0.280 0.000 0.781 167 A CB 0.017 19.128 19.000 0.186 0.000 1.019 167 A HN 0.361 nan 8.150 nan 0.000 0.490 168 T N -1.249 113.317 114.554 0.020 0.000 2.896 168 T HA 0.724 5.364 4.350 0.484 0.000 0.297 168 T C 0.766 175.470 174.700 0.007 0.000 1.108 168 T CA 0.289 62.403 62.100 0.023 0.000 1.004 168 T CB 1.397 70.287 68.868 0.038 0.000 1.159 168 T HN 2.459 nan 8.240 nan 0.000 0.499 169 G N 1.530 110.386 108.800 0.094 0.000 5.045 169 G HA2 -0.050 4.201 3.960 0.484 0.000 0.229 169 G HA3 -0.050 4.201 3.960 0.484 0.000 0.229 169 G C -0.105 174.936 174.900 0.236 0.000 1.440 169 G CA 0.824 46.065 45.100 0.234 0.000 0.936 169 G HN 1.993 nan 8.290 nan 0.000 0.690 170 F N -2.228 117.662 119.950 -0.100 0.000 2.773 170 F HA 0.789 5.614 4.527 0.498 0.000 0.314 170 F C -0.832 174.891 175.800 -0.128 0.000 1.160 170 F CA -0.730 57.151 58.000 -0.199 0.000 0.920 170 F CB 1.423 40.236 39.000 -0.311 0.000 1.323 170 F HN 0.811 nan 8.300 nan 0.000 0.457 171 V N 1.781 121.761 119.914 0.110 0.000 2.581 171 V HA 0.546 4.957 4.120 0.484 0.000 0.303 171 V C -1.924 174.343 176.094 0.288 0.000 1.041 171 V CA -0.787 61.565 62.300 0.086 0.000 0.907 171 V CB 1.956 33.827 31.823 0.079 0.000 0.994 171 V HN 0.882 nan 8.190 nan 0.000 0.442 172 Y N 5.340 125.676 120.300 0.060 0.000 2.328 172 Y HA 0.749 5.589 4.550 0.484 0.000 0.336 172 Y C 0.098 176.044 175.900 0.077 0.000 0.960 172 Y CA -0.786 57.383 58.100 0.115 0.000 1.134 172 Y CB 1.525 40.023 38.460 0.063 0.000 1.166 172 Y HN 0.847 nan 8.280 nan 0.000 0.464 173 A N 6.496 129.323 122.820 0.013 0.000 2.258 173 A HA 0.605 5.216 4.320 0.484 0.000 0.316 173 A C -1.610 175.778 177.584 -0.326 0.000 1.279 173 A CA -0.569 51.412 52.037 -0.094 0.000 0.876 173 A CB 1.068 20.126 19.000 0.096 0.000 1.170 173 A HN 0.577 nan 8.150 nan 0.000 0.520 174 V N 2.647 122.276 119.914 -0.475 0.000 2.680 174 V HA 0.779 5.189 4.120 0.484 0.000 0.309 174 V C -0.110 175.646 176.094 -0.563 0.000 1.052 174 V CA -0.152 61.794 62.300 -0.591 0.000 0.908 174 V CB 2.275 33.731 31.823 -0.612 0.000 1.001 174 V HN 0.997 nan 8.190 nan 0.000 0.431 175 S N 5.405 120.613 115.700 -0.819 0.000 2.542 175 S HA 0.573 5.334 4.470 0.484 0.000 0.245 175 S C -0.598 173.741 174.600 -0.435 0.000 1.325 175 S CA -0.463 57.297 58.200 -0.734 0.000 1.176 175 S CB 0.621 63.025 63.200 -1.326 0.000 1.045 175 S HN 0.671 nan 8.310 nan 0.000 0.481 190 V N 2.603 122.374 119.914 -0.239 0.000 3.250 190 V HA 0.028 4.438 4.120 0.484 0.000 0.240 190 V C 2.217 178.206 176.094 -0.175 0.000 1.275 190 V CA 0.929 62.996 62.300 -0.389 0.000 1.206 190 V CB 0.214 31.678 31.823 -0.599 0.000 0.976 190 V HN 0.494 nan 8.190 nan 0.000 0.467 191 K N 1.049 121.377 120.400 -0.121 0.000 2.044 191 K HA -0.327 4.284 4.320 0.484 0.000 0.210 191 K C 1.798 178.376 176.600 -0.038 0.000 1.049 191 K CA 2.609 58.855 56.287 -0.068 0.000 0.927 191 K CB -0.251 32.218 32.500 -0.052 0.000 0.713 191 K HN 0.509 nan 8.250 nan 0.000 0.443 192 D N 0.086 120.471 120.400 -0.025 0.000 2.097 192 D HA -0.193 4.738 4.640 0.484 0.000 0.195 192 D C 1.960 178.265 176.300 0.009 0.000 0.989 192 D CA 1.096 55.093 54.000 -0.003 0.000 0.827 192 D CB -0.062 40.742 40.800 0.007 0.000 0.966 192 D HN 0.203 nan 8.370 nan 0.000 0.456 193 L N -0.006 121.231 121.223 0.023 0.000 2.046 193 L HA -0.085 4.545 4.340 0.484 0.000 0.208 193 L C 2.253 179.143 176.870 0.033 0.000 1.077 193 L CA 1.350 56.219 54.840 0.049 0.000 0.747 193 L CB -0.630 41.498 42.059 0.115 0.000 0.896 193 L HN 0.049 nan 8.230 nan 0.000 0.432 194 V N 0.189 120.110 119.914 0.012 0.000 2.343 194 V HA -0.299 4.112 4.120 0.484 0.000 0.247 194 V C 2.800 178.894 176.094 0.001 0.000 1.051 194 V CA 2.108 64.411 62.300 0.005 0.000 1.036 194 V CB -0.789 31.023 31.823 -0.019 0.000 0.654 194 V HN 0.561 nan 8.190 nan 0.000 0.451 195 R N 0.123 120.621 120.500 -0.004 0.000 2.083 195 R HA -0.190 4.440 4.340 0.484 0.000 0.237 195 R C 2.487 178.787 176.300 0.001 0.000 1.137 195 R CA 1.855 57.952 56.100 -0.004 0.000 0.951 195 R CB -0.210 30.087 30.300 -0.006 0.000 0.851 195 R HN 0.393 nan 8.270 nan 0.000 0.434 196 R N -0.058 120.446 120.500 0.007 0.000 2.115 196 R HA -0.007 4.624 4.340 0.484 0.000 0.230 196 R C 2.264 178.570 176.300 0.010 0.000 1.111 196 R CA 1.435 57.540 56.100 0.009 0.000 0.976 196 R CB -0.130 30.178 30.300 0.013 0.000 0.870 196 R HN 0.325 nan 8.270 nan 0.000 0.445 197 I N 0.526 121.104 120.570 0.014 0.000 2.277 197 I HA -0.220 4.241 4.170 0.484 0.000 0.243 197 I C 1.925 178.045 176.117 0.004 0.000 1.094 197 I CA 1.191 62.499 61.300 0.015 0.000 1.393 197 I CB -0.161 37.855 38.000 0.026 0.000 1.078 197 I HN 0.052 nan 8.210 nan 0.000 0.417 198 K N 1.047 121.446 120.400 -0.001 0.000 2.280 198 K HA -0.108 4.502 4.320 0.484 0.000 0.202 198 K C 2.093 178.688 176.600 -0.008 0.000 1.047 198 K CA 1.256 57.538 56.287 -0.009 0.000 0.942 198 K CB -0.162 32.330 32.500 -0.013 0.000 0.739 198 K HN 0.312 nan 8.250 nan 0.000 0.457 199 A N 1.003 123.820 122.820 -0.004 0.000 2.066 199 A HA -0.071 4.540 4.320 0.484 0.000 0.218 199 A C 1.763 179.344 177.584 -0.005 0.000 1.157 199 A CA 1.003 53.037 52.037 -0.005 0.000 0.670 199 A CB 0.046 19.045 19.000 -0.003 0.000 0.804 199 A HN 0.078 nan 8.150 nan 0.000 0.453 200 R N -1.202 119.296 120.500 -0.004 0.000 2.397 200 R HA 0.169 4.800 4.340 0.484 0.000 0.241 200 R C -0.281 176.015 176.300 -0.008 0.000 0.914 200 R CA 0.639 56.736 56.100 -0.005 0.000 1.071 200 R CB 0.108 30.407 30.300 -0.002 0.000 1.116 200 R HN 0.403 nan 8.270 nan 0.000 0.524 201 T N -2.025 112.524 114.554 -0.009 0.000 2.886 201 T HA 0.447 5.087 4.350 0.484 0.000 0.330 201 T C -0.722 173.967 174.700 -0.018 0.000 1.488 201 T CA -0.109 61.984 62.100 -0.012 0.000 1.054 201 T CB 1.664 70.527 68.868 -0.008 0.000 1.348 201 T HN -0.009 nan 8.240 nan 0.000 0.489 202 A N 3.147 125.955 122.820 -0.021 0.000 2.267 202 A HA 0.483 5.093 4.320 0.484 0.000 0.213 202 A C 0.852 178.410 177.584 -0.043 0.000 1.192 202 A CA -0.062 51.959 52.037 -0.027 0.000 0.851 202 A CB -0.373 18.616 19.000 -0.018 0.000 0.881 202 A HN 0.713 nan 8.150 nan 0.000 0.494 203 L N 1.109 122.307 121.223 -0.041 0.000 2.485 203 L HA 0.130 4.761 4.340 0.484 0.000 0.275 203 L C -2.194 174.597 176.870 -0.132 0.000 1.207 203 L CA -1.515 53.288 54.840 -0.062 0.000 0.855 203 L CB 0.349 42.391 42.059 -0.030 0.000 1.114 203 L HN 0.079 nan 8.230 nan 0.000 0.485 204 P HA 0.038 nan 4.420 nan 0.000 0.268 204 P C -1.035 176.055 177.300 -0.350 0.000 1.205 204 P CA -0.102 62.682 63.100 -0.526 0.000 0.771 204 P CB 0.704 31.582 31.700 -1.370 0.000 0.858 205 V N 2.861 122.627 119.914 -0.246 0.000 2.357 205 V HA 0.610 5.021 4.120 0.484 0.000 0.284 205 V C 0.306 176.398 176.094 -0.004 0.000 1.018 205 V CA -0.615 61.654 62.300 -0.053 0.000 0.841 205 V CB 1.031 32.850 31.823 -0.006 0.000 0.991 205 V HN 0.630 nan 8.190 nan 0.000 0.437 206 A N 4.923 127.827 122.820 0.139 0.000 2.325 206 A HA 0.951 5.562 4.320 0.484 0.000 0.333 206 A C -0.390 177.429 177.584 0.392 0.000 1.155 206 A CA -0.551 51.604 52.037 0.196 0.000 0.814 206 A CB 1.757 20.785 19.000 0.047 0.000 1.206 206 A HN 1.376 nan 8.150 nan 0.000 0.482 207 V N -0.973 119.156 119.914 0.359 0.000 2.914 207 V HA 0.966 5.377 4.120 0.484 0.000 0.314 207 V C -0.010 176.391 176.094 0.512 0.000 1.084 207 V CA -0.130 62.422 62.300 0.420 0.000 0.963 207 V CB 1.715 33.735 31.823 0.329 0.000 1.025 207 V HN 1.493 nan 8.190 nan 0.000 0.432 208 G N 1.752 110.803 108.800 0.418 0.000 2.728 208 G HA2 0.675 4.925 3.960 0.484 0.000 0.296 208 G HA3 0.675 4.925 3.960 0.484 0.000 0.296 208 G C -1.137 173.872 174.900 0.183 0.000 1.401 208 G CA -0.257 45.042 45.100 0.332 0.000 1.007 208 G HN 0.725 nan 8.290 nan 0.000 0.527 209 F N 1.705 121.691 119.950 0.060 0.000 2.815 209 F HA 0.313 5.129 4.527 0.483 0.000 0.335 209 F C 1.506 177.331 175.800 0.040 0.000 1.179 209 F CA -0.019 58.000 58.000 0.033 0.000 1.204 209 F CB 1.465 40.479 39.000 0.023 0.000 1.050 209 F HN 0.728 nan 8.300 nan 0.000 0.510 210 G N 1.148 110.052 108.800 0.173 0.000 2.221 210 G HA2 -0.280 3.971 3.960 0.484 0.000 0.265 210 G HA3 -0.280 3.971 3.960 0.484 0.000 0.265 210 G C 0.098 175.069 174.900 0.118 0.000 1.041 210 G CA 0.052 45.225 45.100 0.122 0.000 0.807 210 G HN 0.167 nan 8.290 nan 0.000 0.502 211 V N 0.777 120.772 119.914 0.136 0.000 2.557 211 V HA 0.318 4.729 4.120 0.484 0.000 0.301 211 V C 1.489 177.621 176.094 0.064 0.000 1.026 211 V CA 1.568 63.925 62.300 0.095 0.000 1.137 211 V CB 1.303 33.181 31.823 0.091 0.000 0.917 211 V HN 1.153 nan 8.190 nan 0.000 0.484 212 S N 1.993 117.720 115.700 0.044 0.000 2.787 212 S HA 0.543 5.304 4.470 0.484 0.000 0.255 212 S C 0.339 174.945 174.600 0.011 0.000 1.051 212 S CA 0.187 58.404 58.200 0.027 0.000 1.124 212 S CB 0.883 64.100 63.200 0.028 0.000 1.104 212 S HN 1.240 nan 8.310 nan 0.000 0.623 213 G N 1.103 109.910 108.800 0.011 0.000 2.489 213 G HA2 0.374 4.624 3.960 0.484 0.000 0.305 213 G HA3 0.374 4.624 3.960 0.484 0.000 0.305 213 G C -0.191 174.711 174.900 0.003 0.000 1.311 213 G CA -0.290 44.811 45.100 0.001 0.000 0.813 213 G HN 0.038 nan 8.290 nan 0.000 0.480 214 K N -0.618 119.782 120.400 0.000 0.000 2.032 214 K HA -0.042 4.568 4.320 0.484 0.000 0.209 214 K C 2.633 179.234 176.600 0.003 0.000 1.048 214 K CA 2.183 58.471 56.287 0.002 0.000 0.927 214 K CB -0.409 32.093 32.500 0.003 0.000 0.712 214 K HN 0.498 nan 8.250 nan 0.000 0.441 215 A N 0.776 123.599 122.820 0.004 0.000 1.877 215 A HA -0.178 4.432 4.320 0.484 0.000 0.216 215 A C 2.208 179.793 177.584 0.002 0.000 1.186 215 A CA 2.517 54.555 52.037 0.002 0.000 0.620 215 A CB -1.242 17.761 19.000 0.004 0.000 0.822 215 A HN 0.655 nan 8.150 nan 0.000 0.443 216 T N -2.030 112.529 114.554 0.009 0.000 2.867 216 T HA 0.132 4.772 4.350 0.484 0.000 0.268 216 T C 1.941 176.643 174.700 0.004 0.000 1.057 216 T CA 1.475 63.583 62.100 0.013 0.000 1.136 216 T CB -0.528 68.360 68.868 0.034 0.000 0.874 216 T HN 0.553 nan 8.240 nan 0.000 0.466 217 A N 1.965 124.789 122.820 0.007 0.000 1.898 217 A HA 0.361 4.971 4.320 0.484 0.000 0.216 217 A C 2.815 180.393 177.584 -0.010 0.000 1.181 217 A CA 1.688 53.728 52.037 0.004 0.000 0.620 217 A CB -1.368 17.638 19.000 0.009 0.000 0.819 217 A HN 0.709 nan 8.150 nan 0.000 0.442 218 A N -0.531 122.283 122.820 -0.011 0.000 1.978 218 A HA -0.228 4.383 4.320 0.484 0.000 0.220 218 A C 2.076 179.641 177.584 -0.033 0.000 1.170 218 A CA 1.679 53.707 52.037 -0.016 0.000 0.636 218 A CB -0.539 18.454 19.000 -0.011 0.000 0.810 218 A HN 0.681 nan 8.150 nan 0.000 0.448 219 Q N -1.050 118.724 119.800 -0.043 0.000 2.230 219 Q HA 0.051 4.682 4.340 0.484 0.000 0.202 219 Q C 2.007 177.936 176.000 -0.119 0.000 0.963 219 Q CA 1.113 56.873 55.803 -0.072 0.000 0.866 219 Q CB -0.211 28.484 28.738 -0.071 0.000 0.931 219 Q HN 0.673 nan 8.270 nan 0.000 0.452 220 A N 0.313 123.067 122.820 -0.110 0.000 2.267 220 A HA 0.342 4.953 4.320 0.484 0.000 0.213 220 A C 2.051 179.590 177.584 -0.075 0.000 1.192 220 A CA 0.574 52.527 52.037 -0.141 0.000 0.851 220 A CB -0.080 18.851 19.000 -0.114 0.000 0.881 220 A HN 0.295 nan 8.150 nan 0.000 0.494 221 A N -0.257 122.535 122.820 -0.046 0.000 2.139 221 A HA -0.075 4.536 4.320 0.484 0.000 0.221 221 A C 2.095 179.667 177.584 -0.022 0.000 1.159 221 A CA 1.624 53.647 52.037 -0.023 0.000 0.662 221 A CB -0.787 18.204 19.000 -0.016 0.000 0.796 221 A HN 0.861 nan 8.150 nan 0.000 0.463 222 V N -0.626 119.264 119.914 -0.039 0.000 2.759 222 V HA 0.144 4.555 4.120 0.484 0.000 0.256 222 V C 1.477 177.558 176.094 -0.023 0.000 1.080 222 V CA 1.100 63.380 62.300 -0.033 0.000 1.101 222 V CB -0.968 30.827 31.823 -0.047 0.000 0.698 222 V HN 0.667 nan 8.190 nan 0.000 0.477 223 A N -0.032 122.774 122.820 -0.023 0.000 2.366 223 A HA 0.188 4.798 4.320 0.484 0.000 0.249 223 A C 1.119 178.718 177.584 0.024 0.000 1.084 223 A CA 0.328 52.365 52.037 0.000 0.000 0.794 223 A CB -0.006 19.004 19.000 0.017 0.000 1.034 223 A HN 0.507 nan 8.150 nan 0.000 0.491 224 D N 0.300 120.713 120.400 0.021 0.000 2.224 224 D HA 0.110 5.041 4.640 0.484 0.000 0.205 224 D C 0.850 177.284 176.300 0.223 0.000 0.965 224 D CA 1.789 55.830 54.000 0.068 0.000 0.852 224 D CB 0.130 40.875 40.800 -0.092 0.000 0.947 224 D HN 0.677 nan 8.370 nan 0.000 0.494 225 G N -0.579 108.335 108.800 0.190 0.000 2.718 225 G HA2 0.490 4.740 3.960 0.484 0.000 0.295 225 G HA3 0.490 4.740 3.960 0.484 0.000 0.295 225 G C -1.597 173.354 174.900 0.085 0.000 1.421 225 G CA -0.403 44.798 45.100 0.168 0.000 0.902 225 G HN -0.062 nan 8.290 nan 0.000 0.501 226 V N 0.997 120.936 119.914 0.042 0.000 2.525 226 V HA 0.448 4.859 4.120 0.484 0.000 0.299 226 V C -0.009 176.124 176.094 0.064 0.000 1.034 226 V CA -0.721 61.627 62.300 0.081 0.000 0.863 226 V CB 1.599 33.461 31.823 0.065 0.000 0.999 226 V HN 0.651 nan 8.190 nan 0.000 0.423 227 V N 5.445 125.435 119.914 0.127 0.000 2.607 227 V HA 0.398 4.809 4.120 0.484 0.000 0.289 227 V C -0.046 176.143 176.094 0.158 0.000 1.053 227 V CA -0.295 62.069 62.300 0.108 0.000 0.996 227 V CB 1.819 33.714 31.823 0.120 0.000 0.995 227 V HN 0.612 nan 8.190 nan 0.000 0.476 228 V N 4.397 124.396 119.914 0.142 0.000 2.325 228 V HA 0.617 5.028 4.120 0.484 0.000 0.280 228 V C 0.671 176.863 176.094 0.164 0.000 1.016 228 V CA 0.449 62.826 62.300 0.129 0.000 0.818 228 V CB 0.788 32.653 31.823 0.069 0.000 1.019 228 V HN 1.004 nan 8.190 nan 0.000 0.434 229 G N 2.660 111.570 108.800 0.184 0.000 2.766 229 G HA2 0.008 4.259 3.960 0.484 0.000 0.201 229 G HA3 0.008 4.259 3.960 0.484 0.000 0.201 229 G C 1.559 176.456 174.900 -0.005 0.000 1.177 229 G CA 0.931 46.099 45.100 0.115 0.000 0.773 229 G HN 0.676 nan 8.290 nan 0.000 0.648 230 S N 1.688 117.410 115.700 0.037 0.000 2.383 230 S HA 0.019 4.780 4.470 0.484 0.000 0.229 230 S C 2.559 177.162 174.600 0.006 0.000 1.030 230 S CA 1.799 59.999 58.200 0.001 0.000 1.002 230 S CB -0.576 62.641 63.200 0.028 0.000 0.829 230 S HN 0.699 nan 8.310 nan 0.000 0.467 231 A N 1.743 124.579 122.820 0.028 0.000 1.972 231 A HA 0.162 4.773 4.320 0.484 0.000 0.219 231 A C 2.302 179.897 177.584 0.019 0.000 1.169 231 A CA 1.312 53.363 52.037 0.023 0.000 0.635 231 A CB -0.749 18.266 19.000 0.025 0.000 0.810 231 A HN 0.557 nan 8.150 nan 0.000 0.446 232 L N -0.833 120.400 121.223 0.017 0.000 2.179 232 L HA -0.095 4.536 4.340 0.484 0.000 0.208 232 L C 2.445 179.353 176.870 0.064 0.000 1.096 232 L CA 0.544 55.400 54.840 0.028 0.000 0.779 232 L CB -0.373 41.700 42.059 0.024 0.000 0.922 232 L HN 0.232 nan 8.230 nan 0.000 0.443 233 V N -0.009 119.920 119.914 0.024 0.000 2.295 233 V HA -0.279 4.131 4.120 0.484 0.000 0.246 233 V C 2.627 178.799 176.094 0.129 0.000 1.049 233 V CA 1.736 64.066 62.300 0.051 0.000 1.024 233 V CB -0.581 31.148 31.823 -0.157 0.000 0.648 233 V HN 0.422 nan 8.190 nan 0.000 0.447 234 R N 0.094 120.631 120.500 0.062 0.000 2.073 234 R HA -0.140 4.491 4.340 0.484 0.000 0.234 234 R C 2.463 178.804 176.300 0.068 0.000 1.134 234 R CA 1.537 57.675 56.100 0.063 0.000 0.952 234 R CB -0.691 29.630 30.300 0.035 0.000 0.850 234 R HN 0.534 nan 8.270 nan 0.000 0.433 235 A N 1.337 124.190 122.820 0.054 0.000 1.908 235 A HA -0.143 4.468 4.320 0.484 0.000 0.218 235 A C 2.222 179.836 177.584 0.050 0.000 1.181 235 A CA 1.233 53.293 52.037 0.038 0.000 0.627 235 A CB -0.544 18.467 19.000 0.018 0.000 0.818 235 A HN 0.176 nan 8.150 nan 0.000 0.445 236 L N -0.963 120.315 121.223 0.092 0.000 2.056 236 L HA -0.187 4.443 4.340 0.484 0.000 0.207 236 L C 2.627 179.527 176.870 0.051 0.000 1.078 236 L CA 1.580 56.467 54.840 0.078 0.000 0.749 236 L CB -0.562 41.598 42.059 0.167 0.000 0.901 236 L HN 0.462 nan 8.230 nan 0.000 0.433 237 E N 0.118 120.401 120.200 0.138 0.000 2.085 237 E HA -0.237 4.404 4.350 0.484 0.000 0.194 237 E C 1.792 178.421 176.600 0.049 0.000 0.994 237 E CA 1.274 57.743 56.400 0.115 0.000 0.801 237 E CB 0.015 29.817 29.700 0.170 0.000 0.743 237 E HN 0.534 nan 8.360 nan 0.000 0.453 238 E N -0.667 119.559 120.200 0.044 0.000 2.502 238 E HA 0.040 4.681 4.350 0.484 0.000 0.194 238 E C 0.751 177.356 176.600 0.009 0.000 1.062 238 E CA 0.264 56.678 56.400 0.024 0.000 0.867 238 E CB 0.435 30.149 29.700 0.023 0.000 0.888 238 E HN 0.341 nan 8.360 nan 0.000 0.510 239 G N 2.438 111.240 108.800 0.003 0.000 2.221 239 G HA2 -0.333 3.917 3.960 0.484 0.000 0.265 239 G HA3 -0.333 3.917 3.960 0.484 0.000 0.265 239 G C -0.052 174.845 174.900 -0.005 0.000 1.041 239 G CA 0.216 45.310 45.100 -0.009 0.000 0.807 239 G HN 0.153 nan 8.290 nan 0.000 0.502 240 R N -0.082 120.418 120.500 -0.001 0.000 2.536 240 R HA 0.568 5.199 4.340 0.484 0.000 0.279 240 R C 0.480 176.775 176.300 -0.008 0.000 1.001 240 R CA -0.453 55.645 56.100 -0.004 0.000 1.027 240 R CB 0.908 31.207 30.300 -0.002 0.000 1.096 240 R HN 0.196 nan 8.270 nan 0.000 0.502 241 S N 1.841 117.534 115.700 -0.011 0.000 2.549 241 S HA 0.040 4.800 4.470 0.484 0.000 0.286 241 S C 1.521 176.105 174.600 -0.027 0.000 1.314 241 S CA -0.294 57.898 58.200 -0.014 0.000 1.062 241 S CB 0.446 63.641 63.200 -0.009 0.000 0.865 241 S HN 0.464 nan 8.310 nan 0.000 0.498 242 L N 2.053 123.257 121.223 -0.032 0.000 2.209 242 L HA 0.010 4.641 4.340 0.484 0.000 0.207 242 L C 2.622 179.416 176.870 -0.127 0.000 1.094 242 L CA 0.845 55.648 54.840 -0.062 0.000 0.790 242 L CB -0.812 41.219 42.059 -0.046 0.000 0.932 242 L HN 0.812 nan 8.230 nan 0.000 0.447 243 A N 1.217 123.985 122.820 -0.087 0.000 1.883 243 A HA -0.138 4.473 4.320 0.484 0.000 0.217 243 A C 0.006 177.479 177.584 -0.185 0.000 1.186 243 A CA 1.757 53.719 52.037 -0.124 0.000 0.624 243 A CB -1.761 17.287 19.000 0.079 0.000 0.822 243 A HN 0.256 nan 8.150 nan 0.000 0.444 244 P HA -0.150 nan 4.420 nan 0.000 0.215 244 P C 1.693 178.927 177.300 -0.109 0.000 1.153 244 P CA 1.070 64.130 63.100 -0.068 0.000 0.853 244 P CB -0.084 31.595 31.700 -0.034 0.000 0.788 245 L N -0.876 120.271 121.223 -0.125 0.000 2.017 245 L HA -0.124 4.506 4.340 0.484 0.000 0.208 245 L C 2.117 178.874 176.870 -0.189 0.000 1.073 245 L CA 1.860 56.628 54.840 -0.119 0.000 0.745 245 L CB -1.420 40.585 42.059 -0.090 0.000 0.894 245 L HN -0.123 nan 8.230 nan 0.000 0.432 246 L N -0.774 120.238 121.223 -0.352 0.000 2.141 246 L HA -0.172 4.459 4.340 0.484 0.000 0.209 246 L C 2.603 179.167 176.870 -0.509 0.000 1.094 246 L CA 1.118 55.643 54.840 -0.525 0.000 0.763 246 L CB -0.557 40.947 42.059 -0.926 0.000 0.908 246 L HN 0.414 nan 8.230 nan 0.000 0.437 247 Q N 0.330 119.864 119.800 -0.443 0.000 2.079 247 Q HA -0.198 4.433 4.340 0.484 0.000 0.200 247 Q C 2.084 178.079 176.000 -0.008 0.000 0.974 247 Q CA 1.519 57.293 55.803 -0.049 0.000 0.840 247 Q CB 0.005 28.773 28.738 0.051 0.000 0.898 247 Q HN 0.297 nan 8.270 nan 0.000 0.430 248 E N 0.006 120.177 120.200 -0.048 0.000 2.077 248 E HA -0.138 4.503 4.350 0.484 0.000 0.193 248 E C 2.089 178.681 176.600 -0.013 0.000 0.989 248 E CA 1.153 57.541 56.400 -0.020 0.000 0.800 248 E CB -0.188 29.497 29.700 -0.026 0.000 0.746 248 E HN 0.488 nan 8.360 nan 0.000 0.452 249 I N 0.644 121.194 120.570 -0.033 0.000 2.252 249 I HA -0.262 4.198 4.170 0.484 0.000 0.245 249 I C 2.814 178.940 176.117 0.014 0.000 1.102 249 I CA 0.986 62.278 61.300 -0.013 0.000 1.385 249 I CB -0.273 37.711 38.000 -0.027 0.000 1.064 249 I HN 0.034 nan 8.210 nan 0.000 0.414 250 R N 1.154 121.677 120.500 0.038 0.000 2.091 250 R HA -0.238 4.392 4.340 0.484 0.000 0.238 250 R C 2.212 178.546 176.300 0.056 0.000 1.136 250 R CA 1.763 57.915 56.100 0.086 0.000 0.959 250 R CB -0.200 30.219 30.300 0.198 0.000 0.856 250 R HN 0.428 nan 8.270 nan 0.000 0.437 251 Q N -0.983 118.845 119.800 0.047 0.000 2.226 251 Q HA -0.074 4.556 4.340 0.484 0.000 0.204 251 Q C 1.938 177.950 176.000 0.019 0.000 0.975 251 Q CA 1.276 57.097 55.803 0.032 0.000 0.866 251 Q CB 0.026 28.780 28.738 0.028 0.000 0.915 251 Q HN 0.598 nan 8.270 nan 0.000 0.440 252 G N 0.164 108.974 108.800 0.015 0.000 2.551 252 G HA2 -0.076 4.175 3.960 0.484 0.000 0.216 252 G HA3 -0.076 4.175 3.960 0.484 0.000 0.216 252 G C 1.254 176.158 174.900 0.007 0.000 1.137 252 G CA -0.011 45.094 45.100 0.008 0.000 0.798 252 G HN 0.168 nan 8.290 nan 0.000 0.536 253 L N -0.048 121.183 121.223 0.013 0.000 2.492 253 L HA 0.152 4.783 4.340 0.484 0.000 0.223 253 L C 1.268 178.145 176.870 0.010 0.000 1.132 253 L CA -0.107 54.740 54.840 0.012 0.000 0.850 253 L CB -0.013 42.057 42.059 0.018 0.000 0.966 253 L HN 0.155 nan 8.230 nan 0.000 0.454 254 Q N 1.647 121.455 119.800 0.012 0.000 2.293 254 Q HA 0.139 4.770 4.340 0.484 0.000 0.263 254 Q C -0.258 175.745 176.000 0.004 0.000 1.002 254 Q CA 0.157 55.965 55.803 0.009 0.000 0.910 254 Q CB 0.570 29.315 28.738 0.011 0.000 1.185 254 Q HN 0.150 nan 8.270 nan 0.000 0.401 255 R N 3.255 123.756 120.500 0.003 0.000 2.594 255 R HA 0.215 4.846 4.340 0.484 0.000 0.272 255 R C 0.109 176.408 176.300 -0.001 0.000 1.074 255 R CA -0.341 55.759 56.100 -0.001 0.000 1.105 255 R CB 0.389 30.689 30.300 -0.001 0.000 1.008 255 R HN 0.618 nan 8.270 nan 0.000 0.472 270 L N 3.606 124.829 121.223 -0.001 0.000 2.439 270 L HA 0.434 5.064 4.340 0.484 0.000 0.269 270 L C -0.575 176.295 176.870 0.000 0.000 1.179 270 L CA -1.157 53.682 54.840 -0.000 0.000 0.828 270 L CB -0.028 42.031 42.059 -0.000 0.000 1.106 270 L HN 0.439 nan 8.230 nan 0.000 0.467 271 P HA 0.000 nan 4.420 nan 0.000 0.216 271 P CA 0.000 63.101 63.100 0.001 0.000 0.800 271 P CB 0.000 31.701 31.700 0.001 0.000 0.726