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 1lua_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKKLLFQFDT DATPSVFDVV VGYDGGADHI TGYGNVTPDN VGAYVDGTIY DATA SEQUENCE TRGGKEKQST AIFVGGGDMA AGERVFEAVK KRFFGPFRVS CMLDSNGSNT DATA SEQUENCE TAAAGVALVV KAAGGSVKGK KAVVLAGTGP VGMRSAALLA GEGAEVVLCG DATA SEQUENCE RKLDKAQAAA DSVNKRFKVN VTAAETADDA SRAEAVKGAH FVFTAGAIGL DATA SEQUENCE ELLPQAAWQN ESSIEIVADY NAQPPLGIGG IDATDKGKEY GGKRAFGALG DATA SEQUENCE IGGLKLKLHR ACIAKLFESS EGVFDAEEIY KLAKEMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 K N 1.706 122.113 120.400 0.012 0.000 2.355 3 K HA 0.241 4.561 4.320 -0.000 0.000 0.270 3 K C -0.167 176.385 176.600 -0.080 0.000 1.003 3 K CA -0.028 56.254 56.287 -0.009 0.000 0.957 3 K CB 0.374 32.941 32.500 0.110 0.000 0.939 3 K HN 0.492 nan 8.250 nan 0.000 0.482 4 K N 3.051 123.290 120.400 -0.269 0.000 2.292 4 K HA 0.205 4.525 4.320 -0.000 0.000 0.290 4 K C -0.249 176.124 176.600 -0.377 0.000 1.083 4 K CA -0.081 55.823 56.287 -0.639 0.000 0.918 4 K CB 0.227 31.927 32.500 -1.334 0.000 1.089 4 K HN 0.279 nan 8.250 nan 0.000 0.473 5 L N 5.077 126.277 121.223 -0.037 0.000 2.287 5 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 5 L C -0.644 176.301 176.870 0.126 0.000 1.022 5 L CA -1.052 53.806 54.840 0.031 0.000 0.814 5 L CB 0.814 42.930 42.059 0.094 0.000 1.217 5 L HN 0.367 nan 8.230 nan 0.000 0.420 6 L N 3.608 124.797 121.223 -0.057 0.000 2.295 6 L HA 0.547 4.887 4.340 -0.000 0.000 0.285 6 L C -1.084 175.531 176.870 -0.425 0.000 1.035 6 L CA 0.238 55.044 54.840 -0.058 0.000 0.806 6 L CB 1.015 43.052 42.059 -0.036 0.000 1.214 6 L HN 0.221 nan 8.230 nan 0.000 0.426 7 F N 3.823 123.738 119.950 -0.059 0.000 2.388 7 F HA 0.410 4.937 4.527 -0.000 0.000 0.358 7 F C 0.223 175.771 175.800 -0.421 0.000 1.122 7 F CA -0.313 57.579 58.000 -0.180 0.000 1.056 7 F CB 1.353 40.236 39.000 -0.196 0.000 1.155 7 F HN 0.469 nan 8.300 nan 0.000 0.461 8 Q N 5.336 125.078 119.800 -0.097 0.000 2.331 8 Q HA 0.388 4.728 4.340 -0.000 0.000 0.257 8 Q C -1.635 174.481 176.000 0.194 0.000 0.957 8 Q CA -0.241 55.582 55.803 0.033 0.000 0.923 8 Q CB 0.642 29.428 28.738 0.079 0.000 1.212 8 Q HN 0.639 nan 8.270 nan 0.000 0.443 9 F N 3.360 123.496 119.950 0.309 0.000 2.347 9 F HA 0.295 4.822 4.527 -0.000 0.000 0.366 9 F C 0.261 176.185 175.800 0.207 0.000 1.107 9 F CA -1.083 57.062 58.000 0.241 0.000 1.058 9 F CB 1.225 40.341 39.000 0.194 0.000 1.236 9 F HN 0.465 nan 8.300 nan 0.000 0.456 10 D N 2.208 122.837 120.400 0.381 0.000 2.217 10 D HA 0.107 4.746 4.640 -0.000 0.000 0.243 10 D C 0.950 177.371 176.300 0.202 0.000 1.054 10 D CA -0.163 53.990 54.000 0.256 0.000 0.838 10 D CB 2.185 43.120 40.800 0.225 0.000 1.162 10 D HN 0.608 nan 8.370 nan 0.000 0.472 11 T N -0.040 114.602 114.554 0.146 0.000 3.055 11 T HA -0.007 4.342 4.350 -0.000 0.000 0.265 11 T C 0.607 175.364 174.700 0.095 0.000 1.111 11 T CA 0.151 62.317 62.100 0.110 0.000 1.118 11 T CB 0.206 69.119 68.868 0.075 0.000 0.909 11 T HN 0.234 nan 8.240 nan 0.000 0.501 12 D N 1.008 121.466 120.400 0.098 0.000 2.398 12 D HA 0.526 5.166 4.640 -0.000 0.000 0.247 12 D C 1.606 177.960 176.300 0.090 0.000 1.227 12 D CA 0.165 54.214 54.000 0.082 0.000 0.980 12 D CB 0.943 41.789 40.800 0.077 0.000 1.106 12 D HN 0.203 nan 8.370 nan 0.000 0.493 13 A N 0.143 123.008 122.820 0.074 0.000 1.940 13 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 13 A C 1.104 178.737 177.584 0.082 0.000 1.176 13 A CA 1.827 53.909 52.037 0.074 0.000 0.631 13 A CB -0.483 18.552 19.000 0.058 0.000 0.814 13 A HN 0.615 nan 8.150 nan 0.000 0.446 14 T N -4.304 110.298 114.554 0.080 0.000 2.906 14 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 14 T C -3.397 171.360 174.700 0.094 0.000 1.075 14 T CA -2.203 59.943 62.100 0.078 0.000 1.005 14 T CB 1.908 70.811 68.868 0.059 0.000 1.136 14 T HN -0.075 nan 8.240 nan 0.000 0.498 15 P HA 0.307 nan 4.420 nan 0.000 0.275 15 P C -0.187 177.176 177.300 0.106 0.000 1.227 15 P CA -0.372 62.797 63.100 0.116 0.000 0.781 15 P CB 0.581 32.343 31.700 0.103 0.000 0.906 16 S N 2.242 118.022 115.700 0.133 0.000 2.546 16 S HA 0.003 4.473 4.470 -0.000 0.000 0.290 16 S C 1.435 176.110 174.600 0.126 0.000 1.262 16 S CA -0.403 57.882 58.200 0.141 0.000 1.083 16 S CB -0.307 63.005 63.200 0.186 0.000 0.859 16 S HN 0.185 nan 8.310 nan 0.000 0.495 17 V N 6.779 126.763 119.914 0.117 0.000 2.343 17 V HA -0.117 4.002 4.120 -0.000 0.000 0.247 17 V C 1.753 177.904 176.094 0.095 0.000 1.051 17 V CA 2.223 64.574 62.300 0.086 0.000 1.036 17 V CB -1.121 30.747 31.823 0.075 0.000 0.654 17 V HN 0.976 nan 8.190 nan 0.000 0.451 18 F N 1.432 121.389 119.950 0.011 0.000 2.095 18 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 18 F C 2.261 178.031 175.800 -0.050 0.000 1.104 18 F CA 2.169 60.168 58.000 -0.001 0.000 1.232 18 F CB -0.184 38.838 39.000 0.038 0.000 0.987 18 F HN 0.226 nan 8.300 nan 0.000 0.475 19 D N -0.186 120.380 120.400 0.276 0.000 2.219 19 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 19 D C 2.452 178.623 176.300 -0.215 0.000 0.970 19 D CA 1.125 55.149 54.000 0.039 0.000 0.851 19 D CB -0.351 40.472 40.800 0.039 0.000 0.943 19 D HN 0.245 nan 8.370 nan 0.000 0.488 20 V N 0.501 120.340 119.914 -0.125 0.000 2.323 20 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 20 V C 2.652 178.669 176.094 -0.129 0.000 1.041 20 V CA 0.908 63.118 62.300 -0.150 0.000 1.025 20 V CB -0.359 31.453 31.823 -0.017 0.000 0.656 20 V HN 0.046 nan 8.190 nan 0.000 0.451 21 V N -0.092 119.753 119.914 -0.115 0.000 2.295 21 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 21 V C 2.433 178.403 176.094 -0.207 0.000 1.049 21 V CA 1.956 64.189 62.300 -0.112 0.000 1.024 21 V CB -0.550 31.152 31.823 -0.203 0.000 0.648 21 V HN 0.407 nan 8.190 nan 0.000 0.447 22 V N 1.029 120.713 119.914 -0.384 0.000 2.407 22 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 22 V C 2.653 178.519 176.094 -0.381 0.000 1.055 22 V CA 2.116 64.132 62.300 -0.474 0.000 1.049 22 V CB -1.480 29.851 31.823 -0.820 0.000 0.662 22 V HN 0.611 nan 8.190 nan 0.000 0.455 23 G N -1.466 107.097 108.800 -0.395 0.000 2.440 23 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 23 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 23 G C 1.498 176.223 174.900 -0.291 0.000 1.154 23 G CA 0.966 45.846 45.100 -0.367 0.000 0.767 23 G HN 0.543 nan 8.290 nan 0.000 0.552 24 Y N 0.771 120.970 120.300 -0.169 0.000 2.263 24 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 24 Y C 2.578 178.396 175.900 -0.137 0.000 1.130 24 Y CA 0.996 59.008 58.100 -0.147 0.000 1.179 24 Y CB 0.188 38.558 38.460 -0.150 0.000 0.998 24 Y HN 0.119 nan 8.280 nan 0.000 0.532 25 D N -0.805 119.591 120.400 -0.006 0.000 2.310 25 D HA -0.084 4.555 4.640 -0.000 0.000 0.212 25 D C 2.095 178.362 176.300 -0.054 0.000 0.965 25 D CA 1.060 55.031 54.000 -0.048 0.000 0.879 25 D CB -0.382 40.362 40.800 -0.093 0.000 0.921 25 D HN 0.417 nan 8.370 nan 0.000 0.510 26 G N -0.745 108.014 108.800 -0.069 0.000 2.920 26 G HA2 0.247 4.207 3.960 -0.000 0.000 0.208 26 G HA3 0.247 4.207 3.960 -0.000 0.000 0.208 26 G C 1.211 176.118 174.900 0.012 0.000 1.159 26 G CA 0.505 45.582 45.100 -0.039 0.000 0.784 26 G HN 0.405 nan 8.290 nan 0.000 0.535 27 G N -1.379 107.421 108.800 0.000 0.000 2.184 27 G HA2 0.149 4.109 3.960 -0.000 0.000 0.206 27 G HA3 0.149 4.109 3.960 -0.000 0.000 0.206 27 G C 0.567 175.420 174.900 -0.078 0.000 0.995 27 G CA 0.116 45.208 45.100 -0.014 0.000 0.651 27 G HN 1.267 nan 8.290 nan 0.000 0.511 28 A N 0.457 123.252 122.820 -0.041 0.000 2.498 28 A HA 0.499 4.819 4.320 -0.000 0.000 0.239 28 A C 1.174 178.658 177.584 -0.166 0.000 1.068 28 A CA 1.002 52.939 52.037 -0.167 0.000 0.766 28 A CB 0.275 19.194 19.000 -0.135 0.000 1.003 28 A HN 0.199 nan 8.150 nan 0.000 0.497 29 D N 0.027 120.260 120.400 -0.279 0.000 2.249 29 D HA 0.062 4.701 4.640 -0.000 0.000 0.205 29 D C -0.165 175.820 176.300 -0.526 0.000 0.962 29 D CA 1.510 55.311 54.000 -0.332 0.000 0.860 29 D CB 0.089 40.695 40.800 -0.323 0.000 0.955 29 D HN 0.766 nan 8.370 nan 0.000 0.505 30 H N -1.413 117.660 119.070 0.006 0.000 3.038 30 H HA 0.468 5.024 4.556 -0.000 0.000 0.362 30 H C -0.793 174.420 175.328 -0.192 0.000 1.167 30 H CA -0.510 55.560 56.048 0.037 0.000 1.197 30 H CB 2.158 31.901 29.762 -0.033 0.000 1.840 30 H HN -0.220 nan 8.280 nan 0.000 0.540 31 I N 2.329 122.838 120.570 -0.103 0.000 2.466 31 I HA 0.319 4.489 4.170 -0.000 0.000 0.289 31 I C -0.596 175.410 176.117 -0.184 0.000 1.026 31 I CA -0.440 60.676 61.300 -0.306 0.000 1.078 31 I CB 2.088 39.768 38.000 -0.534 0.000 1.249 31 I HN 0.545 nan 8.210 nan 0.000 0.429 32 T N 4.441 118.825 114.554 -0.283 0.000 2.791 32 T HA 0.546 4.895 4.350 -0.000 0.000 0.288 32 T C 0.112 174.796 174.700 -0.027 0.000 0.999 32 T CA -0.628 61.385 62.100 -0.145 0.000 0.952 32 T CB 1.540 70.350 68.868 -0.097 0.000 0.938 32 T HN 0.766 nan 8.240 nan 0.000 0.444 33 G N 1.886 110.633 108.800 -0.087 0.000 2.420 33 G HA2 0.671 4.630 3.960 -0.000 0.000 0.331 33 G HA3 0.671 4.630 3.960 -0.000 0.000 0.331 33 G C -1.767 173.018 174.900 -0.191 0.000 1.168 33 G CA -0.538 44.563 45.100 0.001 0.000 0.936 33 G HN 0.575 nan 8.290 nan 0.000 0.479 34 Y N -0.354 120.029 120.300 0.139 0.000 2.442 34 Y HA 0.622 5.172 4.550 -0.000 0.000 0.344 34 Y C 0.755 176.748 175.900 0.155 0.000 0.976 34 Y CA -0.539 57.626 58.100 0.108 0.000 1.040 34 Y CB 2.589 41.042 38.460 -0.012 0.000 1.228 34 Y HN 0.796 nan 8.280 nan 0.000 0.451 35 G N 0.672 109.620 108.800 0.247 0.000 2.552 35 G HA2 0.328 4.288 3.960 -0.000 0.000 0.324 35 G HA3 0.328 4.288 3.960 -0.000 0.000 0.324 35 G C -0.383 174.641 174.900 0.208 0.000 1.217 35 G CA -0.990 44.231 45.100 0.202 0.000 0.989 35 G HN 0.739 nan 8.290 nan 0.000 0.490 36 N N -1.548 117.247 118.700 0.158 0.000 2.721 36 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 36 N C 0.213 175.808 175.510 0.141 0.000 1.072 36 N CA 0.688 53.815 53.050 0.129 0.000 0.710 36 N CB -1.154 37.398 38.487 0.109 0.000 0.993 36 N HN 0.327 nan 8.380 nan 0.000 0.547 37 V N 0.351 120.366 119.914 0.168 0.000 2.614 37 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 37 V C 1.201 177.331 176.094 0.061 0.000 1.049 37 V CA 0.230 62.617 62.300 0.144 0.000 1.038 37 V CB 1.584 33.518 31.823 0.184 0.000 0.980 37 V HN 0.481 nan 8.190 nan 0.000 0.481 38 T N 2.213 116.764 114.554 -0.004 0.000 2.888 38 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 38 T C -2.350 172.310 174.700 -0.066 0.000 1.063 38 T CA -2.047 60.038 62.100 -0.024 0.000 1.010 38 T CB 2.109 70.959 68.868 -0.031 0.000 1.214 38 T HN 0.311 nan 8.240 nan 0.000 0.533 39 P HA 0.041 nan 4.420 nan 0.000 0.222 39 P C 0.761 177.995 177.300 -0.110 0.000 1.147 39 P CA 0.776 63.830 63.100 -0.077 0.000 0.790 39 P CB 0.095 31.762 31.700 -0.055 0.000 0.780 40 D N -0.979 119.356 120.400 -0.108 0.000 2.183 40 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 40 D C 1.424 177.611 176.300 -0.190 0.000 0.962 40 D CA 1.013 54.937 54.000 -0.127 0.000 0.849 40 D CB -0.403 40.338 40.800 -0.098 0.000 0.978 40 D HN 0.296 nan 8.370 nan 0.000 0.488 41 N N 0.394 118.956 118.700 -0.229 0.000 2.373 41 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 41 N C 1.530 176.661 175.510 -0.632 0.000 1.082 41 N CA 0.156 52.975 53.050 -0.386 0.000 0.885 41 N CB -0.369 37.909 38.487 -0.348 0.000 0.977 41 N HN -0.034 nan 8.380 nan 0.000 0.462 42 V N 0.383 120.026 119.914 -0.451 0.000 2.626 42 V HA 0.040 4.159 4.120 -0.000 0.000 0.252 42 V C 2.071 177.915 176.094 -0.418 0.000 1.067 42 V CA 1.837 63.841 62.300 -0.494 0.000 1.081 42 V CB -1.038 30.581 31.823 -0.340 0.000 0.686 42 V HN 0.457 nan 8.190 nan 0.000 0.468 43 G N -0.300 108.311 108.800 -0.315 0.000 2.476 43 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 43 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 43 G C 1.754 176.531 174.900 -0.206 0.000 1.164 43 G CA 1.063 46.031 45.100 -0.221 0.000 0.768 43 G HN 0.706 nan 8.290 nan 0.000 0.560 44 A N -0.087 122.557 122.820 -0.293 0.000 1.933 44 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 44 A C 2.183 179.676 177.584 -0.151 0.000 1.175 44 A CA 1.347 53.250 52.037 -0.224 0.000 0.628 44 A CB -0.573 18.257 19.000 -0.284 0.000 0.814 44 A HN 0.547 nan 8.150 nan 0.000 0.444 45 Y N -0.693 119.440 120.300 -0.279 0.000 2.200 45 Y HA -0.171 4.379 4.550 -0.000 0.000 0.290 45 Y C 2.549 178.349 175.900 -0.167 0.000 1.137 45 Y CA 0.727 58.626 58.100 -0.335 0.000 1.163 45 Y CB -0.230 37.804 38.460 -0.711 0.000 0.988 45 Y HN 0.124 nan 8.280 nan 0.000 0.518 46 V N 0.262 120.188 119.914 0.020 0.000 2.407 46 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 46 V C 1.578 177.693 176.094 0.035 0.000 1.055 46 V CA 1.922 64.275 62.300 0.088 0.000 1.049 46 V CB -0.547 31.294 31.823 0.030 0.000 0.662 46 V HN 0.413 nan 8.190 nan 0.000 0.455 47 D N 0.936 121.344 120.400 0.013 0.000 2.149 47 D HA -0.141 4.498 4.640 -0.000 0.000 0.198 47 D C 2.213 178.557 176.300 0.073 0.000 0.990 47 D CA 1.660 55.692 54.000 0.054 0.000 0.839 47 D CB -0.605 40.315 40.800 0.200 0.000 0.948 47 D HN 0.492 nan 8.370 nan 0.000 0.460 48 G N 0.028 108.851 108.800 0.038 0.000 2.470 48 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 48 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 48 G C 1.657 176.521 174.900 -0.060 0.000 1.121 48 G CA 1.656 46.757 45.100 0.001 0.000 0.766 48 G HN 0.448 nan 8.290 nan 0.000 0.553 49 T N -1.000 113.510 114.554 -0.075 0.000 3.051 49 T HA 0.112 4.461 4.350 -0.000 0.000 0.255 49 T C 2.308 177.016 174.700 0.015 0.000 1.085 49 T CA 0.756 62.836 62.100 -0.034 0.000 1.109 49 T CB -0.156 68.733 68.868 0.036 0.000 0.921 49 T HN 0.469 nan 8.240 nan 0.000 0.488 50 I N -3.224 117.304 120.570 -0.070 0.000 3.783 50 I HA 0.365 4.534 4.170 -0.000 0.000 0.310 50 I C 0.986 177.036 176.117 -0.113 0.000 1.274 50 I CA -0.157 61.060 61.300 -0.139 0.000 1.294 50 I CB -0.198 37.658 38.000 -0.240 0.000 1.051 50 I HN 0.060 nan 8.210 nan 0.000 0.435 51 Y N 1.603 121.997 120.300 0.156 0.000 2.584 51 Y HA 0.217 4.767 4.550 -0.000 0.000 0.254 51 Y C 1.827 177.794 175.900 0.112 0.000 1.177 51 Y CA 0.030 58.215 58.100 0.142 0.000 1.216 51 Y CB 0.500 38.978 38.460 0.031 0.000 1.172 51 Y HN 0.211 nan 8.280 nan 0.000 0.529 52 T N -2.840 111.839 114.554 0.207 0.000 2.985 52 T HA 0.374 4.724 4.350 -0.000 0.000 0.254 52 T C 0.529 175.310 174.700 0.135 0.000 1.021 52 T CA -0.120 62.073 62.100 0.156 0.000 0.957 52 T CB 0.386 69.330 68.868 0.127 0.000 1.047 52 T HN 0.020 nan 8.240 nan 0.000 0.511 53 R N -0.353 120.227 120.500 0.133 0.000 2.740 53 R HA 0.697 5.037 4.340 -0.000 0.000 0.273 53 R C -0.691 175.663 176.300 0.091 0.000 0.998 53 R CA -0.900 55.263 56.100 0.104 0.000 0.900 53 R CB 2.266 32.625 30.300 0.099 0.000 1.223 53 R HN 0.281 nan 8.270 nan 0.000 0.466 54 G N -0.587 108.251 108.800 0.064 0.000 2.730 54 G HA2 0.574 4.533 3.960 -0.000 0.000 0.289 54 G HA3 0.574 4.533 3.960 -0.000 0.000 0.289 54 G C 0.085 174.990 174.900 0.009 0.000 1.341 54 G CA -0.225 44.894 45.100 0.032 0.000 0.932 54 G HN 0.766 nan 8.290 nan 0.000 0.481 55 G N 0.627 109.414 108.800 -0.021 0.000 2.652 55 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.318 55 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.318 55 G C 1.453 176.348 174.900 -0.009 0.000 1.295 55 G CA 1.568 46.656 45.100 -0.020 0.000 0.999 55 G HN 1.347 nan 8.290 nan 0.000 0.548 56 K N 0.874 121.276 120.400 0.003 0.000 2.209 56 K HA -0.039 4.280 4.320 -0.000 0.000 0.204 56 K C 2.271 178.888 176.600 0.027 0.000 1.048 56 K CA 2.315 58.610 56.287 0.013 0.000 0.940 56 K CB -0.164 32.344 32.500 0.014 0.000 0.729 56 K HN 0.478 nan 8.250 nan 0.000 0.451 57 E N 0.665 120.884 120.200 0.032 0.000 2.274 57 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 57 E C 1.589 178.228 176.600 0.065 0.000 0.996 57 E CA 0.722 57.151 56.400 0.049 0.000 0.840 57 E CB -0.062 29.668 29.700 0.051 0.000 0.772 57 E HN 0.397 nan 8.360 nan 0.000 0.491 58 K N 1.042 121.470 120.400 0.046 0.000 2.113 58 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 58 K C 2.203 178.848 176.600 0.074 0.000 1.047 58 K CA 1.639 57.954 56.287 0.047 0.000 0.928 58 K CB -0.156 32.340 32.500 -0.007 0.000 0.716 58 K HN 0.253 nan 8.250 nan 0.000 0.446 59 Q N -0.181 119.663 119.800 0.073 0.000 2.500 59 Q HA -0.031 4.308 4.340 -0.000 0.000 0.213 59 Q C 1.007 177.148 176.000 0.235 0.000 0.974 59 Q CA 1.203 57.072 55.803 0.111 0.000 0.918 59 Q CB 0.135 28.926 28.738 0.088 0.000 0.980 59 Q HN -0.040 nan 8.270 nan 0.000 0.505 60 S N 0.150 115.980 115.700 0.215 0.000 2.593 60 S HA 0.092 4.562 4.470 -0.000 0.000 0.217 60 S C -0.168 174.649 174.600 0.363 0.000 0.966 60 S CA 0.054 58.406 58.200 0.254 0.000 0.914 60 S CB 0.475 63.728 63.200 0.088 0.000 0.776 60 S HN 0.347 nan 8.310 nan 0.000 0.523 61 T N 2.195 116.967 114.554 0.364 0.000 2.841 61 T HA 0.786 5.136 4.350 -0.000 0.000 0.283 61 T C -0.418 174.466 174.700 0.307 0.000 1.000 61 T CA -0.459 61.880 62.100 0.397 0.000 0.977 61 T CB 1.820 70.878 68.868 0.316 0.000 0.979 61 T HN 0.194 nan 8.240 nan 0.000 0.446 62 A N 2.600 125.586 122.820 0.276 0.000 2.593 62 A HA 0.909 5.229 4.320 -0.000 0.000 0.290 62 A C -1.667 175.988 177.584 0.120 0.000 1.126 62 A CA -0.737 51.326 52.037 0.043 0.000 0.695 62 A CB 1.188 19.943 19.000 -0.408 0.000 1.290 62 A HN 0.771 nan 8.150 nan 0.000 0.414 63 I N 0.289 120.916 120.570 0.095 0.000 2.545 63 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 63 I C -1.364 174.824 176.117 0.119 0.000 1.040 63 I CA -0.374 60.965 61.300 0.064 0.000 1.068 63 I CB 2.067 40.160 38.000 0.155 0.000 1.251 63 I HN 0.633 nan 8.210 nan 0.000 0.424 64 F N 6.835 126.718 119.950 -0.112 0.000 2.507 64 F HA 0.649 5.176 4.527 -0.000 0.000 0.328 64 F C -1.296 174.513 175.800 0.015 0.000 1.136 64 F CA -0.610 57.374 58.000 -0.027 0.000 0.930 64 F CB 1.347 40.318 39.000 -0.048 0.000 1.166 64 F HN 0.033 nan 8.300 nan 0.000 0.436 65 V N 6.215 125.852 119.914 -0.463 0.000 2.398 65 V HA 0.857 4.977 4.120 -0.000 0.000 0.286 65 V C 0.231 175.996 176.094 -0.548 0.000 1.026 65 V CA -0.047 62.123 62.300 -0.218 0.000 0.868 65 V CB 0.817 32.662 31.823 0.038 0.000 0.982 65 V HN 1.010 nan 8.190 nan 0.000 0.443 66 G N 2.314 111.031 108.800 -0.138 0.000 2.921 66 G HA2 0.917 4.877 3.960 -0.000 0.000 0.291 66 G HA3 0.917 4.877 3.960 -0.000 0.000 0.291 66 G C -0.355 174.592 174.900 0.078 0.000 1.370 66 G CA -0.288 44.796 45.100 -0.027 0.000 0.847 66 G HN 1.381 nan 8.290 nan 0.000 0.532 67 G N -2.663 106.191 108.800 0.090 0.000 2.351 67 G HA2 0.483 4.443 3.960 -0.000 0.000 0.353 67 G HA3 0.483 4.443 3.960 -0.000 0.000 0.353 67 G C 0.666 175.587 174.900 0.035 0.000 1.358 67 G CA 0.275 45.421 45.100 0.076 0.000 0.995 67 G HN 1.689 nan 8.290 nan 0.000 0.611 68 G N -1.121 107.697 108.800 0.030 0.000 2.511 68 G HA2 0.247 4.207 3.960 -0.000 0.000 0.217 68 G HA3 0.247 4.207 3.960 -0.000 0.000 0.217 68 G C 0.381 175.278 174.900 -0.006 0.000 1.133 68 G CA 1.292 46.396 45.100 0.008 0.000 0.792 68 G HN 0.705 nan 8.290 nan 0.000 0.539 69 D N 0.200 120.600 120.400 -0.001 0.000 2.412 69 D HA 0.270 4.909 4.640 -0.000 0.000 0.224 69 D C 1.408 177.697 176.300 -0.019 0.000 1.093 69 D CA -0.661 53.335 54.000 -0.008 0.000 0.850 69 D CB 1.400 42.202 40.800 0.003 0.000 1.046 69 D HN -0.057 nan 8.370 nan 0.000 0.507 70 M N 4.644 124.224 119.600 -0.033 0.000 2.108 70 M HA -0.109 4.371 4.480 -0.000 0.000 0.261 70 M C 1.688 177.967 176.300 -0.035 0.000 1.066 70 M CA 1.892 57.164 55.300 -0.047 0.000 1.107 70 M CB -0.335 32.232 32.600 -0.055 0.000 1.356 70 M HN 0.436 nan 8.290 nan 0.000 0.406 71 A N -0.279 122.527 122.820 -0.023 0.000 1.902 71 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 71 A C 2.377 179.957 177.584 -0.007 0.000 1.181 71 A CA 2.144 54.172 52.037 -0.015 0.000 0.623 71 A CB -1.455 17.538 19.000 -0.012 0.000 0.818 71 A HN 0.658 nan 8.150 nan 0.000 0.443 72 A N -0.577 122.242 122.820 -0.003 0.000 1.898 72 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 72 A C 2.411 180.004 177.584 0.015 0.000 1.181 72 A CA 1.859 53.901 52.037 0.008 0.000 0.620 72 A CB -1.353 17.656 19.000 0.014 0.000 0.819 72 A HN 0.727 nan 8.150 nan 0.000 0.442 73 G N -0.469 108.332 108.800 0.002 0.000 2.418 73 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 73 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 73 G C 1.423 176.334 174.900 0.019 0.000 1.158 73 G CA 0.981 46.080 45.100 -0.003 0.000 0.771 73 G HN 0.650 nan 8.290 nan 0.000 0.545 74 E N 0.071 120.273 120.200 0.003 0.000 2.110 74 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 74 E C 2.762 179.403 176.600 0.069 0.000 0.988 74 E CA 0.500 56.924 56.400 0.040 0.000 0.804 74 E CB -0.079 29.623 29.700 0.004 0.000 0.745 74 E HN 0.343 nan 8.360 nan 0.000 0.458 75 R N 0.274 120.794 120.500 0.033 0.000 2.081 75 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 75 R C 2.434 178.748 176.300 0.024 0.000 1.131 75 R CA 1.074 57.184 56.100 0.016 0.000 0.960 75 R CB -0.281 30.019 30.300 0.001 0.000 0.856 75 R HN 0.047 nan 8.270 nan 0.000 0.436 76 V N 0.493 120.436 119.914 0.048 0.000 2.358 76 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 76 V C 1.914 178.067 176.094 0.098 0.000 1.047 76 V CA 1.577 63.910 62.300 0.055 0.000 1.035 76 V CB -0.522 31.352 31.823 0.085 0.000 0.658 76 V HN 0.200 nan 8.190 nan 0.000 0.452 77 F N 1.118 121.048 119.950 -0.034 0.000 2.171 77 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 77 F C 2.459 178.215 175.800 -0.073 0.000 1.090 77 F CA 1.627 59.602 58.000 -0.042 0.000 1.293 77 F CB -0.154 38.817 39.000 -0.048 0.000 1.013 77 F HN 0.151 nan 8.300 nan 0.000 0.486 78 E N 0.157 120.355 120.200 -0.003 0.000 2.150 78 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 78 E C 2.401 178.896 176.600 -0.175 0.000 0.985 78 E CA 1.050 57.380 56.400 -0.118 0.000 0.814 78 E CB -0.730 28.940 29.700 -0.050 0.000 0.752 78 E HN 0.449 nan 8.360 nan 0.000 0.466 79 A N 0.936 123.676 122.820 -0.134 0.000 1.969 79 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 79 A C 2.588 180.027 177.584 -0.242 0.000 1.169 79 A CA 1.074 53.017 52.037 -0.156 0.000 0.635 79 A CB -0.505 18.424 19.000 -0.118 0.000 0.810 79 A HN 0.118 nan 8.150 nan 0.000 0.445 80 V N 0.293 120.039 119.914 -0.280 0.000 2.261 80 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 80 V C 2.438 178.039 176.094 -0.822 0.000 1.047 80 V CA 2.400 64.443 62.300 -0.427 0.000 1.015 80 V CB -0.676 30.970 31.823 -0.295 0.000 0.642 80 V HN 0.553 nan 8.190 nan 0.000 0.446 81 K N 0.069 120.017 120.400 -0.754 0.000 2.103 81 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 81 K C 2.217 178.545 176.600 -0.454 0.000 1.048 81 K CA 1.590 57.451 56.287 -0.709 0.000 0.930 81 K CB -0.219 32.020 32.500 -0.435 0.000 0.716 81 K HN 0.372 nan 8.250 nan 0.000 0.444 82 K N 1.075 121.282 120.400 -0.321 0.000 2.211 82 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 82 K C 2.122 178.646 176.600 -0.127 0.000 1.050 82 K CA 1.013 57.199 56.287 -0.167 0.000 0.945 82 K CB 0.098 32.520 32.500 -0.130 0.000 0.732 82 K HN -0.142 nan 8.250 nan 0.000 0.451 83 R N -0.136 120.222 120.500 -0.236 0.000 2.148 83 R HA 0.038 4.377 4.340 -0.000 0.000 0.223 83 R C -0.168 176.168 176.300 0.061 0.000 1.088 83 R CA 0.552 56.581 56.100 -0.119 0.000 0.985 83 R CB -0.195 30.000 30.300 -0.175 0.000 0.880 83 R HN -0.019 nan 8.270 nan 0.000 0.451 84 F N -0.284 119.686 119.950 0.034 0.000 2.545 84 F HA 0.191 4.718 4.527 -0.000 0.000 0.348 84 F C 0.080 175.998 175.800 0.195 0.000 1.163 84 F CA -0.137 57.910 58.000 0.079 0.000 1.331 84 F CB 0.015 39.030 39.000 0.025 0.000 1.138 84 F HN -0.136 nan 8.300 nan 0.000 0.602 85 F N 0.942 121.064 119.950 0.287 0.000 2.630 85 F HA 0.506 5.032 4.527 -0.000 0.000 0.325 85 F C 0.288 176.251 175.800 0.271 0.000 1.184 85 F CA 0.070 58.204 58.000 0.223 0.000 1.011 85 F CB 1.105 40.218 39.000 0.188 0.000 1.268 85 F HN 0.769 nan 8.300 nan 0.000 0.480 86 G N 6.588 115.284 108.800 -0.173 0.000 2.622 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.307 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.307 86 G C -1.782 173.101 174.900 -0.029 0.000 1.226 86 G CA 0.134 45.186 45.100 -0.081 0.000 0.997 86 G HN 0.601 nan 8.290 nan 0.000 0.551 87 P HA 0.211 nan 4.420 nan 0.000 0.249 87 P C 0.276 177.360 177.300 -0.359 0.000 1.229 87 P CA 0.327 63.264 63.100 -0.271 0.000 0.788 87 P CB -0.027 31.456 31.700 -0.360 0.000 1.072 88 F N 3.455 123.404 119.950 -0.001 0.000 2.509 88 F HA 0.276 4.802 4.527 -0.000 0.000 0.350 88 F C 1.462 177.149 175.800 -0.189 0.000 1.220 88 F CA -0.204 57.757 58.000 -0.066 0.000 1.151 88 F CB 0.086 39.081 39.000 -0.009 0.000 1.379 88 F HN -0.021 nan 8.300 nan 0.000 0.610 89 R N 0.514 120.842 120.500 -0.286 0.000 2.712 89 R HA 0.854 5.194 4.340 -0.000 0.000 0.272 89 R C -1.907 174.017 176.300 -0.627 0.000 1.032 89 R CA -1.185 54.372 56.100 -0.906 0.000 0.874 89 R CB 1.634 31.243 30.300 -1.152 0.000 1.256 89 R HN 0.186 nan 8.270 nan 0.000 0.468 90 V N -2.148 117.326 119.914 -0.733 0.000 3.181 90 V HA 0.650 4.769 4.120 -0.000 0.000 0.308 90 V C -0.193 175.813 176.094 -0.147 0.000 1.214 90 V CA -1.093 61.064 62.300 -0.239 0.000 1.053 90 V CB 1.937 33.753 31.823 -0.011 0.000 1.069 90 V HN 0.842 nan 8.190 nan 0.000 0.441 91 S N 0.838 116.521 115.700 -0.028 0.000 2.572 91 S HA 0.580 5.050 4.470 -0.000 0.000 0.279 91 S C 0.039 174.727 174.600 0.147 0.000 1.341 91 S CA 0.204 58.440 58.200 0.060 0.000 1.043 91 S CB 0.276 63.490 63.200 0.023 0.000 0.887 91 S HN 1.521 nan 8.310 nan 0.000 0.516 92 C N 2.285 121.742 119.300 0.262 0.000 3.090 92 C HA 0.879 5.339 4.460 -0.000 0.000 0.305 92 C C -0.568 174.694 174.990 0.453 0.000 1.292 92 C CA -1.099 58.123 59.018 0.339 0.000 1.482 92 C CB 0.671 28.632 27.740 0.369 0.000 1.897 92 C HN 0.918 nan 8.230 nan 0.000 0.469 93 M N 2.237 122.060 119.600 0.371 0.000 2.501 93 M HA 0.790 5.270 4.480 -0.000 0.000 0.293 93 M C -2.231 173.896 176.300 -0.288 0.000 1.192 93 M CA -0.670 54.722 55.300 0.153 0.000 0.886 93 M CB 2.116 34.788 32.600 0.120 0.000 1.710 93 M HN 0.937 nan 8.290 nan 0.000 0.457 94 L N 3.463 124.272 121.223 -0.691 0.000 2.356 94 L HA 0.613 4.953 4.340 -0.000 0.000 0.277 94 L C -1.522 174.974 176.870 -0.624 0.000 0.996 94 L CA 0.445 54.721 54.840 -0.940 0.000 0.822 94 L CB 1.716 42.888 42.059 -1.479 0.000 1.256 94 L HN 0.817 nan 8.230 nan 0.000 0.413 95 D N 2.122 122.140 120.400 -0.637 0.000 3.216 95 D HA 0.200 4.840 4.640 -0.000 0.000 0.348 95 D C -0.828 175.345 176.300 -0.211 0.000 1.407 95 D CA -0.064 53.725 54.000 -0.352 0.000 0.744 95 D CB 0.550 41.204 40.800 -0.243 0.000 1.264 95 D HN 0.472 nan 8.370 nan 0.000 0.543 96 S N 0.974 116.546 115.700 -0.213 0.000 2.575 96 S HA -0.040 4.430 4.470 -0.000 0.000 0.295 96 S C 1.107 175.661 174.600 -0.077 0.000 1.267 96 S CA 0.282 58.418 58.200 -0.107 0.000 1.074 96 S CB 0.211 63.351 63.200 -0.099 0.000 0.829 96 S HN 0.555 nan 8.310 nan 0.000 0.497 97 N N 1.641 120.316 118.700 -0.041 0.000 2.681 97 N HA -0.266 4.473 4.740 -0.000 0.000 0.250 97 N C 0.751 176.200 175.510 -0.102 0.000 1.133 97 N CA 0.488 53.499 53.050 -0.066 0.000 0.732 97 N CB -1.098 37.350 38.487 -0.065 0.000 1.107 97 N HN 1.214 nan 8.380 nan 0.000 0.559 98 G N -1.642 107.105 108.800 -0.088 0.000 2.168 98 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.257 98 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.257 98 G C 0.793 175.628 174.900 -0.108 0.000 0.997 98 G CA 0.824 45.866 45.100 -0.098 0.000 0.708 98 G HN 0.501 nan 8.290 nan 0.000 0.520 99 S N -0.125 115.501 115.700 -0.123 0.000 2.382 99 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 99 S C 2.255 176.770 174.600 -0.142 0.000 1.027 99 S CA 1.361 59.474 58.200 -0.145 0.000 0.991 99 S CB -0.182 62.935 63.200 -0.137 0.000 0.823 99 S HN 0.605 nan 8.310 nan 0.000 0.469 100 N N 1.196 119.823 118.700 -0.122 0.000 2.135 100 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 100 N C 2.120 177.601 175.510 -0.049 0.000 1.027 100 N CA 1.867 54.861 53.050 -0.093 0.000 0.849 100 N CB -0.864 37.566 38.487 -0.095 0.000 1.002 100 N HN 0.623 nan 8.380 nan 0.000 0.425 101 T N -2.354 112.175 114.554 -0.041 0.000 2.867 101 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 101 T C 1.928 176.657 174.700 0.048 0.000 1.057 101 T CA 1.379 63.493 62.100 0.022 0.000 1.136 101 T CB -0.655 68.232 68.868 0.033 0.000 0.874 101 T HN 0.016 nan 8.240 nan 0.000 0.466 102 T N 2.044 116.600 114.554 0.003 0.000 2.770 102 T HA 0.189 4.539 4.350 -0.000 0.000 0.263 102 T C 2.500 177.226 174.700 0.043 0.000 1.039 102 T CA 1.178 63.296 62.100 0.031 0.000 1.142 102 T CB -0.775 68.059 68.868 -0.056 0.000 0.868 102 T HN 0.575 nan 8.240 nan 0.000 0.435 103 A N 1.316 124.068 122.820 -0.114 0.000 1.933 103 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 103 A C 2.575 180.159 177.584 -0.001 0.000 1.175 103 A CA 1.762 53.716 52.037 -0.137 0.000 0.628 103 A CB -0.963 17.883 19.000 -0.258 0.000 0.814 103 A HN 0.494 nan 8.150 nan 0.000 0.444 104 A N -0.199 122.643 122.820 0.037 0.000 1.930 104 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 104 A C 2.477 180.192 177.584 0.219 0.000 1.175 104 A CA 1.855 53.996 52.037 0.172 0.000 0.627 104 A CB -0.902 18.215 19.000 0.195 0.000 0.815 104 A HN 0.967 nan 8.150 nan 0.000 0.443 105 A N -0.372 122.543 122.820 0.159 0.000 1.898 105 A HA 0.162 4.481 4.320 -0.000 0.000 0.216 105 A C 2.406 180.059 177.584 0.116 0.000 1.181 105 A CA 1.862 53.978 52.037 0.133 0.000 0.620 105 A CB -1.385 17.695 19.000 0.132 0.000 0.819 105 A HN 0.678 nan 8.150 nan 0.000 0.442 106 G N -0.434 108.487 108.800 0.202 0.000 2.459 106 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 106 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 106 G C 1.520 176.509 174.900 0.150 0.000 1.183 106 G CA 1.375 46.581 45.100 0.177 0.000 0.776 106 G HN 0.323 nan 8.290 nan 0.000 0.552 107 V N 1.603 121.617 119.914 0.167 0.000 2.343 107 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 107 V C 3.332 179.512 176.094 0.143 0.000 1.051 107 V CA 1.940 64.292 62.300 0.086 0.000 1.036 107 V CB -0.880 30.825 31.823 -0.197 0.000 0.654 107 V HN 0.485 nan 8.190 nan 0.000 0.451 108 A N -0.139 122.838 122.820 0.263 0.000 1.908 108 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 108 A C 2.220 179.780 177.584 -0.041 0.000 1.181 108 A CA 1.868 53.993 52.037 0.147 0.000 0.627 108 A CB -0.528 18.499 19.000 0.044 0.000 0.818 108 A HN 0.512 nan 8.150 nan 0.000 0.445 109 L N -0.809 120.326 121.223 -0.145 0.000 2.056 109 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 109 L C 2.505 179.060 176.870 -0.525 0.000 1.078 109 L CA 0.883 55.507 54.840 -0.360 0.000 0.749 109 L CB -0.468 41.240 42.059 -0.586 0.000 0.901 109 L HN 0.240 nan 8.230 nan 0.000 0.433 110 V N -0.875 118.739 119.914 -0.500 0.000 2.358 110 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 110 V C 2.378 178.302 176.094 -0.284 0.000 1.047 110 V CA 1.357 63.406 62.300 -0.419 0.000 1.035 110 V CB -0.089 31.565 31.823 -0.281 0.000 0.658 110 V HN 0.181 nan 8.190 nan 0.000 0.452 111 V N 0.034 119.833 119.914 -0.192 0.000 2.407 111 V HA -0.272 3.847 4.120 -0.000 0.000 0.248 111 V C 2.405 178.444 176.094 -0.092 0.000 1.055 111 V CA 2.303 64.510 62.300 -0.154 0.000 1.049 111 V CB -0.633 31.171 31.823 -0.032 0.000 0.662 111 V HN 0.568 nan 8.190 nan 0.000 0.455 112 K N 0.478 120.835 120.400 -0.073 0.000 2.025 112 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 112 K C 2.125 178.730 176.600 0.008 0.000 1.049 112 K CA 1.512 57.782 56.287 -0.029 0.000 0.933 112 K CB -0.309 32.178 32.500 -0.021 0.000 0.714 112 K HN 0.413 nan 8.250 nan 0.000 0.438 113 A N 0.671 123.504 122.820 0.022 0.000 2.067 113 A HA 0.010 4.329 4.320 -0.000 0.000 0.219 113 A C 2.061 179.704 177.584 0.098 0.000 1.158 113 A CA 1.454 53.559 52.037 0.114 0.000 0.661 113 A CB -0.451 18.715 19.000 0.276 0.000 0.801 113 A HN 0.458 nan 8.150 nan 0.000 0.452 114 A N -1.926 120.916 122.820 0.036 0.000 2.238 114 A HA 0.409 4.729 4.320 -0.000 0.000 0.208 114 A C 1.730 179.365 177.584 0.085 0.000 1.177 114 A CA 1.280 53.371 52.037 0.090 0.000 0.804 114 A CB -0.654 18.325 19.000 -0.036 0.000 0.823 114 A HN 1.735 nan 8.150 nan 0.000 0.482 115 G N -3.201 105.630 108.800 0.051 0.000 2.184 115 G HA2 0.210 4.170 3.960 -0.000 0.000 0.206 115 G HA3 0.210 4.170 3.960 -0.000 0.000 0.206 115 G C 1.376 176.291 174.900 0.025 0.000 0.995 115 G CA 0.681 45.808 45.100 0.044 0.000 0.651 115 G HN 2.012 nan 8.290 nan 0.000 0.511 116 G N -1.584 107.221 108.800 0.009 0.000 2.218 116 G HA2 0.200 4.159 3.960 -0.000 0.000 0.216 116 G HA3 0.200 4.159 3.960 -0.000 0.000 0.216 116 G C 0.284 175.187 174.900 0.005 0.000 0.994 116 G CA 1.367 46.468 45.100 0.001 0.000 0.637 116 G HN 2.199 nan 8.290 nan 0.000 0.505 117 S N -0.782 114.927 115.700 0.016 0.000 2.575 117 S HA 0.611 5.081 4.470 -0.000 0.000 0.278 117 S C 0.353 174.981 174.600 0.047 0.000 1.139 117 S CA 0.417 58.633 58.200 0.025 0.000 0.954 117 S CB 1.929 65.146 63.200 0.028 0.000 1.054 117 S HN 1.628 nan 8.310 nan 0.000 0.483 118 V N 1.877 121.821 119.914 0.051 0.000 3.166 118 V HA 0.535 4.655 4.120 -0.000 0.000 0.332 118 V C 0.239 176.402 176.094 0.115 0.000 1.434 118 V CA -0.514 61.863 62.300 0.129 0.000 1.121 118 V CB -0.543 31.321 31.823 0.069 0.000 1.062 118 V HN 0.718 nan 8.190 nan 0.000 0.489 119 K N 2.092 122.530 120.400 0.063 0.000 2.472 119 K HA 0.400 4.720 4.320 -0.000 0.000 0.280 119 K C 1.396 178.021 176.600 0.042 0.000 1.028 119 K CA 1.520 57.835 56.287 0.046 0.000 1.045 119 K CB -0.042 32.476 32.500 0.031 0.000 0.902 119 K HN 1.037 nan 8.250 nan 0.000 0.478 120 G N 2.947 111.774 108.800 0.045 0.000 2.168 120 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 120 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 120 G C -0.289 174.633 174.900 0.036 0.000 0.977 120 G CA 0.630 45.752 45.100 0.037 0.000 0.659 120 G HN 0.582 nan 8.290 nan 0.000 0.533 121 K N -0.071 120.366 120.400 0.062 0.000 2.095 121 K HA 0.494 4.814 4.320 -0.000 0.000 0.252 121 K C 0.144 176.883 176.600 0.233 0.000 0.977 121 K CA -0.768 55.541 56.287 0.037 0.000 0.900 121 K CB 1.477 33.943 32.500 -0.056 0.000 1.060 121 K HN 0.101 nan 8.250 nan 0.000 0.449 122 K N 1.270 121.926 120.400 0.427 0.000 2.227 122 K HA 0.344 4.663 4.320 -0.000 0.000 0.280 122 K C -1.299 175.424 176.600 0.205 0.000 1.041 122 K CA -0.302 56.120 56.287 0.225 0.000 0.905 122 K CB 1.082 33.632 32.500 0.083 0.000 1.068 122 K HN 0.694 nan 8.250 nan 0.000 0.470 123 A N 3.767 126.718 122.820 0.219 0.000 2.343 123 A HA 0.525 4.845 4.320 -0.000 0.000 0.316 123 A C -1.241 176.448 177.584 0.176 0.000 1.104 123 A CA -0.722 51.486 52.037 0.286 0.000 0.768 123 A CB 1.541 20.752 19.000 0.353 0.000 1.213 123 A HN 0.459 nan 8.150 nan 0.000 0.456 124 V N 2.927 122.953 119.914 0.187 0.000 2.448 124 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 124 V C -0.483 175.713 176.094 0.170 0.000 1.025 124 V CA -0.479 61.897 62.300 0.127 0.000 0.859 124 V CB 1.695 33.568 31.823 0.083 0.000 0.988 124 V HN 0.639 nan 8.190 nan 0.000 0.431 125 V N 6.711 126.691 119.914 0.110 0.000 2.313 125 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 125 V C 0.059 176.203 176.094 0.082 0.000 1.017 125 V CA -0.418 61.952 62.300 0.116 0.000 0.823 125 V CB 1.221 33.056 31.823 0.020 0.000 1.010 125 V HN 0.629 nan 8.190 nan 0.000 0.443 126 L N 3.877 125.158 121.223 0.096 0.000 2.397 126 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 126 L C 1.228 178.134 176.870 0.061 0.000 1.148 126 L CA 0.075 54.954 54.840 0.065 0.000 0.825 126 L CB 0.870 42.964 42.059 0.057 0.000 1.117 126 L HN 0.879 nan 8.230 nan 0.000 0.456 127 A N 2.720 125.564 122.820 0.040 0.000 2.687 127 A HA -0.181 4.138 4.320 -0.000 0.000 0.299 127 A C 1.200 178.799 177.584 0.024 0.000 1.497 127 A CA 0.733 52.788 52.037 0.030 0.000 0.751 127 A CB -2.006 17.016 19.000 0.036 0.000 1.048 127 A HN 1.088 nan 8.150 nan 0.000 0.464 128 G N -0.666 108.144 108.800 0.016 0.000 3.262 128 G HA2 0.286 4.245 3.960 -0.000 0.000 0.228 128 G HA3 0.286 4.245 3.960 -0.000 0.000 0.228 128 G C 1.053 175.938 174.900 -0.024 0.000 1.197 128 G CA 1.276 46.372 45.100 -0.006 0.000 0.819 128 G HN 1.365 nan 8.290 nan 0.000 0.531 129 T N -2.547 111.998 114.554 -0.015 0.000 3.129 129 T HA 0.321 4.671 4.350 -0.000 0.000 0.251 129 T C 1.329 176.014 174.700 -0.026 0.000 1.117 129 T CA 0.219 62.308 62.100 -0.018 0.000 1.034 129 T CB 0.763 69.626 68.868 -0.009 0.000 0.968 129 T HN 0.176 nan 8.240 nan 0.000 0.526 130 G N 1.741 110.519 108.800 -0.036 0.000 2.557 130 G HA2 0.485 4.445 3.960 -0.000 0.000 0.292 130 G HA3 0.485 4.445 3.960 -0.000 0.000 0.292 130 G C -1.742 173.117 174.900 -0.069 0.000 1.237 130 G CA -1.650 43.422 45.100 -0.046 0.000 0.978 130 G HN -0.041 nan 8.290 nan 0.000 0.498 131 P HA -0.098 nan 4.420 nan 0.000 0.215 131 P C 2.044 179.255 177.300 -0.149 0.000 1.153 131 P CA 0.638 63.681 63.100 -0.095 0.000 0.853 131 P CB 0.110 31.755 31.700 -0.091 0.000 0.788 132 V N -0.312 119.482 119.914 -0.200 0.000 2.358 132 V HA -0.131 3.988 4.120 -0.000 0.000 0.246 132 V C 2.553 178.450 176.094 -0.328 0.000 1.047 132 V CA 2.438 64.534 62.300 -0.340 0.000 1.035 132 V CB -1.818 29.713 31.823 -0.487 0.000 0.658 132 V HN 0.179 nan 8.190 nan 0.000 0.452 133 G N -0.872 107.807 108.800 -0.203 0.000 2.402 133 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 133 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 133 G C 1.639 176.446 174.900 -0.155 0.000 1.162 133 G CA 0.905 45.923 45.100 -0.136 0.000 0.777 133 G HN 0.397 nan 8.290 nan 0.000 0.539 134 M N -0.217 119.303 119.600 -0.133 0.000 2.099 134 M HA 0.012 4.492 4.480 -0.000 0.000 0.262 134 M C 2.819 179.008 176.300 -0.184 0.000 1.067 134 M CA 1.029 56.260 55.300 -0.115 0.000 1.124 134 M CB -0.153 32.414 32.600 -0.056 0.000 1.353 134 M HN 0.020 nan 8.290 nan 0.000 0.410 135 R N -0.108 120.266 120.500 -0.210 0.000 2.096 135 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 135 R C 2.283 178.343 176.300 -0.399 0.000 1.127 135 R CA 1.324 57.242 56.100 -0.303 0.000 0.968 135 R CB -1.168 28.992 30.300 -0.233 0.000 0.861 135 R HN 0.342 nan 8.270 nan 0.000 0.440 136 S N 1.060 116.544 115.700 -0.361 0.000 2.359 136 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 136 S C 2.073 176.397 174.600 -0.460 0.000 1.035 136 S CA 1.373 59.315 58.200 -0.430 0.000 1.018 136 S CB -0.275 62.676 63.200 -0.415 0.000 0.876 136 S HN 0.490 nan 8.310 nan 0.000 0.448 137 A N 1.649 124.257 122.820 -0.353 0.000 1.908 137 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 137 A C 2.366 179.760 177.584 -0.316 0.000 1.181 137 A CA 1.890 53.757 52.037 -0.283 0.000 0.627 137 A CB -1.182 17.711 19.000 -0.178 0.000 0.818 137 A HN 0.530 nan 8.150 nan 0.000 0.445 138 A N -0.205 122.366 122.820 -0.415 0.000 1.883 138 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 138 A C 2.187 179.433 177.584 -0.563 0.000 1.186 138 A CA 1.626 53.316 52.037 -0.579 0.000 0.624 138 A CB -0.665 17.588 19.000 -1.245 0.000 0.822 138 A HN 0.490 nan 8.150 nan 0.000 0.444 139 L N -0.870 119.978 121.223 -0.625 0.000 2.093 139 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 139 L C 2.566 179.129 176.870 -0.512 0.000 1.085 139 L CA 0.887 55.325 54.840 -0.671 0.000 0.755 139 L CB -0.568 40.935 42.059 -0.927 0.000 0.904 139 L HN 0.360 nan 8.230 nan 0.000 0.435 140 L N -0.227 120.744 121.223 -0.420 0.000 2.046 140 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 140 L C 2.892 179.662 176.870 -0.166 0.000 1.077 140 L CA 1.221 55.899 54.840 -0.270 0.000 0.747 140 L CB -0.709 41.200 42.059 -0.250 0.000 0.896 140 L HN 0.217 nan 8.230 nan 0.000 0.432 141 A N 0.177 122.895 122.820 -0.170 0.000 1.933 141 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 141 A C 2.360 179.897 177.584 -0.079 0.000 1.175 141 A CA 1.677 53.655 52.037 -0.098 0.000 0.628 141 A CB -1.197 17.748 19.000 -0.092 0.000 0.814 141 A HN 0.454 nan 8.150 nan 0.000 0.444 142 G N -1.011 107.716 108.800 -0.121 0.000 2.484 142 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 142 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 142 G C 1.235 176.116 174.900 -0.032 0.000 1.130 142 G CA 0.662 45.721 45.100 -0.067 0.000 0.784 142 G HN 0.504 nan 8.290 nan 0.000 0.543 143 E N 0.047 120.218 120.200 -0.049 0.000 2.489 143 E HA 0.135 4.484 4.350 -0.000 0.000 0.193 143 E C 1.862 178.467 176.600 0.008 0.000 1.057 143 E CA 0.568 56.968 56.400 -0.001 0.000 0.866 143 E CB 0.231 29.929 29.700 -0.003 0.000 0.916 143 E HN 0.442 nan 8.360 nan 0.000 0.500 144 G N 1.010 109.810 108.800 0.000 0.000 2.176 144 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 144 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 144 G C 0.537 175.456 174.900 0.032 0.000 0.986 144 G CA 0.104 45.214 45.100 0.016 0.000 0.643 144 G HN 0.489 nan 8.290 nan 0.000 0.522 145 A N 0.070 122.913 122.820 0.038 0.000 2.366 145 A HA 0.602 4.922 4.320 -0.000 0.000 0.249 145 A C 0.392 178.014 177.584 0.063 0.000 1.084 145 A CA 0.188 52.276 52.037 0.084 0.000 0.794 145 A CB 0.291 19.366 19.000 0.125 0.000 1.034 145 A HN 0.432 nan 8.150 nan 0.000 0.491 146 E N 0.550 120.803 120.200 0.088 0.000 2.105 146 E HA 0.393 4.743 4.350 -0.000 0.000 0.285 146 E C -1.090 175.550 176.600 0.066 0.000 1.055 146 E CA -0.237 56.202 56.400 0.065 0.000 0.843 146 E CB 1.014 30.757 29.700 0.072 0.000 1.067 146 E HN 0.370 nan 8.360 nan 0.000 0.398 147 V N 3.867 123.801 119.914 0.033 0.000 2.483 147 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 147 V C -0.062 176.041 176.094 0.015 0.000 1.035 147 V CA -0.850 61.463 62.300 0.022 0.000 0.896 147 V CB 1.837 33.645 31.823 -0.024 0.000 0.986 147 V HN 0.348 nan 8.190 nan 0.000 0.447 148 V N 5.940 125.868 119.914 0.024 0.000 2.350 148 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 148 V C -0.274 175.829 176.094 0.015 0.000 1.014 148 V CA -0.381 61.930 62.300 0.019 0.000 0.831 148 V CB 1.595 33.432 31.823 0.025 0.000 1.000 148 V HN 0.740 nan 8.190 nan 0.000 0.433 149 L N 5.807 127.032 121.223 0.003 0.000 2.260 149 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 149 L C -0.387 176.487 176.870 0.007 0.000 1.057 149 L CA 0.069 54.908 54.840 -0.001 0.000 0.811 149 L CB 0.391 42.441 42.059 -0.016 0.000 1.184 149 L HN 0.697 nan 8.230 nan 0.000 0.429 150 C N 3.638 122.946 119.300 0.014 0.000 2.397 150 C HA 0.978 5.438 4.460 -0.000 0.000 0.343 150 C C 0.659 175.658 174.990 0.014 0.000 1.188 150 C CA -0.458 58.570 59.018 0.016 0.000 1.992 150 C CB 0.747 28.500 27.740 0.023 0.000 2.358 150 C HN 0.998 nan 8.230 nan 0.000 0.518 151 G N 0.717 109.524 108.800 0.012 0.000 2.608 151 G HA2 0.460 4.420 3.960 -0.000 0.000 0.291 151 G HA3 0.460 4.420 3.960 -0.000 0.000 0.291 151 G C -0.158 174.748 174.900 0.010 0.000 1.425 151 G CA -0.691 44.415 45.100 0.011 0.000 0.787 151 G HN 0.654 nan 8.290 nan 0.000 0.484 152 R N -0.611 119.895 120.500 0.010 0.000 2.237 152 R HA 0.034 4.374 4.340 -0.000 0.000 0.219 152 R C 0.102 176.406 176.300 0.007 0.000 1.080 152 R CA 0.920 57.026 56.100 0.009 0.000 0.995 152 R CB -0.065 30.240 30.300 0.009 0.000 0.875 152 R HN 0.283 nan 8.270 nan 0.000 0.462 153 K N 0.375 120.779 120.400 0.006 0.000 2.613 153 K HA 0.092 4.412 4.320 -0.000 0.000 0.248 153 K C -0.200 176.402 176.600 0.004 0.000 0.959 153 K CA -0.421 55.868 56.287 0.005 0.000 0.855 153 K CB 2.104 34.607 32.500 0.004 0.000 1.143 153 K HN -0.186 nan 8.250 nan 0.000 0.437 154 L N 3.324 124.550 121.223 0.004 0.000 2.064 154 L HA -0.329 4.011 4.340 -0.000 0.000 0.216 154 L C 1.597 178.469 176.870 0.002 0.000 1.077 154 L CA 2.629 57.471 54.840 0.004 0.000 0.766 154 L CB -0.489 41.572 42.059 0.004 0.000 0.890 154 L HN 0.848 nan 8.230 nan 0.000 0.435 155 D N -1.091 119.310 120.400 0.002 0.000 2.103 155 D HA -0.316 4.324 4.640 -0.000 0.000 0.190 155 D C 2.105 178.405 176.300 0.000 0.000 0.997 155 D CA 1.961 55.962 54.000 0.001 0.000 0.833 155 D CB -0.594 40.207 40.800 0.001 0.000 0.961 155 D HN 0.445 nan 8.370 nan 0.000 0.447 156 K N 0.413 120.813 120.400 0.000 0.000 2.097 156 K HA -0.037 4.282 4.320 -0.000 0.000 0.205 156 K C 2.175 178.774 176.600 -0.001 0.000 1.050 156 K CA 1.087 57.373 56.287 -0.001 0.000 0.938 156 K CB -0.239 32.260 32.500 -0.001 0.000 0.718 156 K HN 0.223 nan 8.250 nan 0.000 0.442 157 A N 0.779 123.599 122.820 0.000 0.000 1.930 157 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 157 A C 2.029 179.612 177.584 -0.000 0.000 1.175 157 A CA 1.511 53.548 52.037 -0.000 0.000 0.627 157 A CB -0.487 18.514 19.000 0.002 0.000 0.815 157 A HN 0.425 nan 8.150 nan 0.000 0.443 158 Q N -0.181 119.619 119.800 0.001 0.000 2.230 158 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 158 Q C 1.891 177.891 176.000 0.000 0.000 0.963 158 Q CA 1.689 57.493 55.803 0.001 0.000 0.866 158 Q CB -0.516 28.223 28.738 0.001 0.000 0.931 158 Q HN 0.532 nan 8.270 nan 0.000 0.452 159 A N 0.094 122.914 122.820 -0.001 0.000 1.929 159 A HA 0.094 4.413 4.320 -0.000 0.000 0.216 159 A C 2.256 179.840 177.584 -0.000 0.000 1.176 159 A CA 1.435 53.471 52.037 -0.001 0.000 0.628 159 A CB -0.998 18.000 19.000 -0.002 0.000 0.816 159 A HN 0.478 nan 8.150 nan 0.000 0.444 160 A N 0.037 122.856 122.820 -0.002 0.000 1.902 160 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 160 A C 2.491 180.076 177.584 0.002 0.000 1.181 160 A CA 2.062 54.098 52.037 -0.002 0.000 0.623 160 A CB -0.980 18.015 19.000 -0.008 0.000 0.818 160 A HN 0.993 nan 8.150 nan 0.000 0.443 161 A N 0.051 122.871 122.820 0.000 0.000 1.877 161 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 161 A C 1.784 179.375 177.584 0.012 0.000 1.186 161 A CA 1.841 53.880 52.037 0.003 0.000 0.620 161 A CB -0.590 18.410 19.000 0.000 0.000 0.822 161 A HN 0.459 nan 8.150 nan 0.000 0.443 162 D N -0.468 119.937 120.400 0.008 0.000 2.117 162 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 162 D C 2.259 178.567 176.300 0.013 0.000 0.987 162 D CA 1.551 55.556 54.000 0.008 0.000 0.829 162 D CB -0.469 40.333 40.800 0.003 0.000 0.961 162 D HN 0.397 nan 8.370 nan 0.000 0.460 163 S N -0.032 115.675 115.700 0.013 0.000 2.351 163 S HA -0.153 4.317 4.470 -0.000 0.000 0.220 163 S C 2.213 176.840 174.600 0.045 0.000 1.035 163 S CA 1.344 59.552 58.200 0.014 0.000 1.031 163 S CB -0.406 62.801 63.200 0.012 0.000 0.928 163 S HN 0.052 nan 8.310 nan 0.000 0.433 164 V N 2.905 122.867 119.914 0.080 0.000 2.287 164 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 164 V C 2.398 178.600 176.094 0.180 0.000 1.053 164 V CA 2.172 64.581 62.300 0.182 0.000 1.027 164 V CB -1.049 30.830 31.823 0.093 0.000 0.646 164 V HN 0.493 nan 8.190 nan 0.000 0.447 165 N N 0.066 118.816 118.700 0.084 0.000 2.104 165 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 165 N C 1.829 177.367 175.510 0.046 0.000 1.024 165 N CA 1.588 54.676 53.050 0.063 0.000 0.853 165 N CB -0.326 38.179 38.487 0.031 0.000 1.008 165 N HN 0.534 nan 8.380 nan 0.000 0.424 166 K N 0.570 120.980 120.400 0.017 0.000 2.076 166 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 166 K C 2.082 178.642 176.600 -0.066 0.000 1.051 166 K CA 0.660 56.936 56.287 -0.018 0.000 0.949 166 K CB 0.127 32.611 32.500 -0.026 0.000 0.726 166 K HN -0.108 nan 8.250 nan 0.000 0.443 167 R N 0.126 120.557 120.500 -0.115 0.000 2.081 167 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 167 R C 1.142 177.141 176.300 -0.503 0.000 1.131 167 R CA 1.753 57.644 56.100 -0.349 0.000 0.960 167 R CB -0.360 29.636 30.300 -0.507 0.000 0.856 167 R HN 0.222 nan 8.270 nan 0.000 0.436 168 F N 0.596 120.527 119.950 -0.033 0.000 2.653 168 F HA 0.376 4.903 4.527 -0.000 0.000 0.304 168 F C -0.011 175.771 175.800 -0.031 0.000 1.092 168 F CA -0.446 57.532 58.000 -0.036 0.000 1.279 168 F CB 0.307 39.275 39.000 -0.053 0.000 1.044 168 F HN -0.141 nan 8.300 nan 0.000 0.564 169 K N 1.175 121.630 120.400 0.093 0.000 3.419 169 K HA -0.142 4.178 4.320 -0.000 0.000 0.272 169 K C -0.488 176.149 176.600 0.061 0.000 0.973 169 K CA 0.560 56.880 56.287 0.055 0.000 0.749 169 K CB -1.844 30.675 32.500 0.033 0.000 1.403 169 K HN 0.304 nan 8.250 nan 0.000 0.456 170 V N -3.367 116.586 119.914 0.065 0.000 3.105 170 V HA 0.612 4.731 4.120 -0.000 0.000 0.311 170 V C -0.246 175.863 176.094 0.026 0.000 1.287 170 V CA -1.092 61.231 62.300 0.038 0.000 1.066 170 V CB 2.299 34.138 31.823 0.026 0.000 1.105 170 V HN 0.235 nan 8.190 nan 0.000 0.462 171 N N 0.506 119.214 118.700 0.013 0.000 2.791 171 N HA 0.387 5.127 4.740 -0.000 0.000 0.265 171 N C -0.990 174.523 175.510 0.004 0.000 1.580 171 N CA 0.043 53.099 53.050 0.010 0.000 0.809 171 N CB 1.280 39.774 38.487 0.010 0.000 1.178 171 N HN 0.610 nan 8.380 nan 0.000 0.499 172 V N 1.681 121.595 119.914 -0.000 0.000 2.686 172 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 172 V C 1.101 177.195 176.094 -0.000 0.000 1.055 172 V CA -0.097 62.198 62.300 -0.008 0.000 1.050 172 V CB 1.224 33.035 31.823 -0.021 0.000 0.984 172 V HN 0.531 nan 8.190 nan 0.000 0.482 173 T N 2.060 116.615 114.554 0.002 0.000 2.952 173 T HA 0.863 5.212 4.350 -0.000 0.000 0.286 173 T C -0.262 174.441 174.700 0.004 0.000 1.024 173 T CA -0.374 61.729 62.100 0.005 0.000 1.029 173 T CB 1.971 70.844 68.868 0.008 0.000 1.094 173 T HN 0.992 nan 8.240 nan 0.000 0.515 174 A N 0.419 123.242 122.820 0.004 0.000 2.350 174 A HA 1.004 5.324 4.320 -0.000 0.000 0.318 174 A C -0.312 177.276 177.584 0.006 0.000 1.132 174 A CA -0.737 51.303 52.037 0.004 0.000 0.811 174 A CB 1.140 20.142 19.000 0.003 0.000 1.313 174 A HN 1.769 nan 8.150 nan 0.000 0.454 175 A N 0.139 122.963 122.820 0.007 0.000 2.589 175 A HA 0.649 4.969 4.320 -0.000 0.000 0.296 175 A C -0.979 176.610 177.584 0.009 0.000 1.062 175 A CA -0.389 51.653 52.037 0.009 0.000 0.686 175 A CB 1.021 20.027 19.000 0.011 0.000 1.282 175 A HN 0.874 nan 8.150 nan 0.000 0.404 176 E N 0.850 121.055 120.200 0.008 0.000 2.174 176 E HA 0.548 4.898 4.350 -0.000 0.000 0.282 176 E C -0.525 176.081 176.600 0.010 0.000 0.992 176 E CA -0.137 56.268 56.400 0.009 0.000 0.803 176 E CB 0.831 30.535 29.700 0.007 0.000 1.090 176 E HN 0.699 nan 8.360 nan 0.000 0.396 177 T N 1.507 116.068 114.554 0.012 0.000 3.133 177 T HA 0.496 4.846 4.350 -0.000 0.000 0.368 177 T C 0.337 175.045 174.700 0.014 0.000 1.190 177 T CA -0.409 61.700 62.100 0.014 0.000 1.282 177 T CB 1.169 70.047 68.868 0.018 0.000 1.042 177 T HN 0.331 nan 8.240 nan 0.000 0.536 178 A N 2.434 125.261 122.820 0.011 0.000 2.169 178 A HA 0.389 4.709 4.320 -0.000 0.000 0.212 178 A C 0.783 178.374 177.584 0.012 0.000 1.153 178 A CA 0.513 52.557 52.037 0.011 0.000 0.756 178 A CB -0.270 18.735 19.000 0.009 0.000 0.813 178 A HN 0.888 nan 8.150 nan 0.000 0.471 179 D N -3.062 117.346 120.400 0.013 0.000 2.579 179 D HA 0.282 4.921 4.640 -0.000 0.000 0.257 179 D C -0.506 175.804 176.300 0.016 0.000 1.176 179 D CA -0.535 53.473 54.000 0.014 0.000 0.914 179 D CB 0.020 40.827 40.800 0.011 0.000 1.431 179 D HN -0.155 nan 8.370 nan 0.000 0.454 180 D N 0.437 120.847 120.400 0.017 0.000 2.127 180 D HA -0.212 4.427 4.640 -0.000 0.000 0.190 180 D C 2.029 178.341 176.300 0.020 0.000 1.000 180 D CA 2.989 57.001 54.000 0.020 0.000 0.839 180 D CB -0.848 39.964 40.800 0.019 0.000 0.955 180 D HN 0.573 nan 8.370 nan 0.000 0.446 181 A N 0.867 123.696 122.820 0.015 0.000 1.903 181 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 181 A C 2.357 179.949 177.584 0.014 0.000 1.191 181 A CA 3.382 55.427 52.037 0.013 0.000 0.638 181 A CB -1.005 18.000 19.000 0.009 0.000 0.823 181 A HN 0.384 nan 8.150 nan 0.000 0.451 182 S N -0.654 115.054 115.700 0.013 0.000 2.382 182 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 182 S C 2.014 176.624 174.600 0.017 0.000 1.027 182 S CA 1.377 59.585 58.200 0.013 0.000 0.991 182 S CB -0.379 62.829 63.200 0.012 0.000 0.823 182 S HN 0.549 nan 8.310 nan 0.000 0.469 183 R N 1.616 122.129 120.500 0.021 0.000 2.070 183 R HA 0.133 4.473 4.340 -0.000 0.000 0.233 183 R C 2.702 179.021 176.300 0.031 0.000 1.137 183 R CA 1.444 57.560 56.100 0.027 0.000 0.945 183 R CB -0.975 29.343 30.300 0.031 0.000 0.845 183 R HN 0.533 nan 8.270 nan 0.000 0.430 184 A N 0.749 123.588 122.820 0.032 0.000 1.940 184 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 184 A C 1.830 179.429 177.584 0.025 0.000 1.176 184 A CA 1.618 53.676 52.037 0.036 0.000 0.631 184 A CB -0.389 18.629 19.000 0.030 0.000 0.814 184 A HN 0.267 nan 8.150 nan 0.000 0.446 185 E N -0.168 120.043 120.200 0.018 0.000 2.107 185 E HA -0.053 4.296 4.350 -0.000 0.000 0.191 185 E C 2.312 178.917 176.600 0.009 0.000 0.982 185 E CA 1.137 57.543 56.400 0.011 0.000 0.809 185 E CB -0.666 29.038 29.700 0.008 0.000 0.756 185 E HN 0.573 nan 8.360 nan 0.000 0.459 186 A N 1.330 124.159 122.820 0.014 0.000 2.019 186 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 186 A C 2.355 179.946 177.584 0.012 0.000 1.164 186 A CA 1.611 53.656 52.037 0.013 0.000 0.644 186 A CB -0.570 18.441 19.000 0.019 0.000 0.805 186 A HN 0.203 nan 8.150 nan 0.000 0.449 187 V N -2.970 116.954 119.914 0.017 0.000 3.623 187 V HA 0.142 4.262 4.120 -0.000 0.000 0.271 187 V C 0.480 176.568 176.094 -0.010 0.000 1.248 187 V CA 0.023 62.331 62.300 0.013 0.000 1.156 187 V CB -0.894 30.952 31.823 0.038 0.000 0.870 187 V HN 0.355 nan 8.190 nan 0.000 0.453 188 K N 1.565 121.957 120.400 -0.013 0.000 2.368 188 K HA 0.484 4.803 4.320 -0.000 0.000 0.282 188 K C 1.246 177.808 176.600 -0.064 0.000 1.035 188 K CA 0.657 56.925 56.287 -0.031 0.000 0.973 188 K CB 0.714 33.203 32.500 -0.020 0.000 0.957 188 K HN 0.532 nan 8.250 nan 0.000 0.474 189 G N 1.261 109.999 108.800 -0.103 0.000 2.199 189 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 189 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 189 G C 0.188 174.905 174.900 -0.304 0.000 0.982 189 G CA 0.088 45.089 45.100 -0.165 0.000 0.632 189 G HN 0.818 nan 8.290 nan 0.000 0.529 190 A N -0.157 122.514 122.820 -0.248 0.000 2.340 190 A HA 0.715 5.034 4.320 -0.000 0.000 0.268 190 A C 1.021 178.331 177.584 -0.455 0.000 1.100 190 A CA 0.364 52.226 52.037 -0.292 0.000 0.803 190 A CB 0.317 19.259 19.000 -0.097 0.000 1.043 190 A HN 0.393 nan 8.150 nan 0.000 0.488 191 H N 0.735 119.620 119.070 -0.308 0.000 2.516 191 H HA 0.190 4.745 4.556 -0.000 0.000 0.284 191 H C -0.662 174.225 175.328 -0.736 0.000 0.999 191 H CA 0.923 56.582 56.048 -0.648 0.000 1.303 191 H CB 0.274 29.374 29.762 -1.104 0.000 1.452 191 H HN 0.614 nan 8.280 nan 0.000 0.530 192 F N 0.573 120.613 119.950 0.150 0.000 2.547 192 F HA 0.473 5.000 4.527 -0.000 0.000 0.316 192 F C -0.495 175.345 175.800 0.067 0.000 1.121 192 F CA -1.105 56.944 58.000 0.080 0.000 0.911 192 F CB 2.360 41.458 39.000 0.163 0.000 1.179 192 F HN -0.360 nan 8.300 nan 0.000 0.443 193 V N 3.478 123.444 119.914 0.086 0.000 2.531 193 V HA 0.475 4.595 4.120 -0.000 0.000 0.301 193 V C -0.987 175.032 176.094 -0.126 0.000 1.034 193 V CA -0.877 61.448 62.300 0.041 0.000 0.865 193 V CB 1.834 33.629 31.823 -0.047 0.000 0.995 193 V HN 0.517 nan 8.190 nan 0.000 0.424 194 F N 1.956 121.896 119.950 -0.016 0.000 2.495 194 F HA 0.642 5.169 4.527 -0.000 0.000 0.327 194 F C 0.558 176.353 175.800 -0.009 0.000 1.103 194 F CA -0.647 57.330 58.000 -0.038 0.000 0.949 194 F CB 2.400 41.420 39.000 0.034 0.000 1.142 194 F HN 0.481 nan 8.300 nan 0.000 0.457 195 T N -0.212 114.418 114.554 0.125 0.000 2.788 195 T HA 0.687 5.037 4.350 -0.000 0.000 0.296 195 T C -0.020 174.817 174.700 0.230 0.000 1.009 195 T CA -0.719 61.450 62.100 0.115 0.000 0.949 195 T CB 1.376 70.256 68.868 0.020 0.000 0.946 195 T HN 0.746 nan 8.240 nan 0.000 0.453 196 A N 2.842 125.798 122.820 0.226 0.000 2.793 196 A HA 0.728 5.048 4.320 -0.000 0.000 0.301 196 A C 1.001 178.643 177.584 0.098 0.000 1.172 196 A CA -0.587 51.585 52.037 0.226 0.000 0.973 196 A CB -0.435 18.646 19.000 0.136 0.000 1.164 196 A HN 1.076 nan 8.150 nan 0.000 0.542 197 G N -0.283 108.571 108.800 0.090 0.000 2.539 197 G HA2 0.521 4.481 3.960 -0.000 0.000 0.258 197 G HA3 0.521 4.481 3.960 -0.000 0.000 0.258 197 G C 0.542 175.467 174.900 0.041 0.000 1.202 197 G CA 0.143 45.274 45.100 0.052 0.000 0.851 197 G HN 0.936 nan 8.290 nan 0.000 0.556 198 A N 0.532 123.367 122.820 0.025 0.000 2.536 198 A HA 0.271 4.591 4.320 -0.000 0.000 0.234 198 A C 0.846 178.445 177.584 0.025 0.000 1.076 198 A CA -0.265 51.782 52.037 0.018 0.000 0.769 198 A CB 0.047 19.055 19.000 0.012 0.000 1.020 198 A HN 0.924 nan 8.150 nan 0.000 0.508 199 I N 0.739 121.322 120.570 0.022 0.000 2.815 199 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 199 I C 1.374 177.506 176.117 0.024 0.000 1.209 199 I CA 1.722 63.037 61.300 0.026 0.000 1.431 199 I CB 0.284 38.297 38.000 0.021 0.000 1.351 199 I HN 1.315 nan 8.210 nan 0.000 0.585 200 G N 6.164 114.980 108.800 0.027 0.000 2.153 200 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 200 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 200 G C -0.299 174.615 174.900 0.023 0.000 0.994 200 G CA 0.265 45.380 45.100 0.024 0.000 0.698 200 G HN 0.537 nan 8.290 nan 0.000 0.521 201 L N -0.232 121.007 121.223 0.026 0.000 2.362 201 L HA 0.645 4.984 4.340 -0.000 0.000 0.271 201 L C 0.263 177.149 176.870 0.026 0.000 1.002 201 L CA -0.940 53.915 54.840 0.025 0.000 0.818 201 L CB 2.065 44.139 42.059 0.024 0.000 1.298 201 L HN 0.234 nan 8.230 nan 0.000 0.420 202 E N 2.366 122.581 120.200 0.026 0.000 2.216 202 E HA 0.377 4.726 4.350 -0.000 0.000 0.279 202 E C -0.233 176.385 176.600 0.029 0.000 0.997 202 E CA -0.335 56.082 56.400 0.028 0.000 0.817 202 E CB 1.250 30.968 29.700 0.030 0.000 1.096 202 E HN 0.624 nan 8.360 nan 0.000 0.393 203 L N 4.007 125.247 121.223 0.030 0.000 2.840 203 L HA 0.274 4.614 4.340 -0.000 0.000 0.249 203 L C -0.100 176.793 176.870 0.039 0.000 1.119 203 L CA -0.051 54.808 54.840 0.032 0.000 0.930 203 L CB 0.754 42.832 42.059 0.031 0.000 1.295 203 L HN 0.422 nan 8.230 nan 0.000 0.534 204 L N 1.525 122.776 121.223 0.047 0.000 2.514 204 L HA 0.535 4.874 4.340 -0.000 0.000 0.257 204 L C -2.697 174.269 176.870 0.159 0.000 1.101 204 L CA -1.426 53.467 54.840 0.088 0.000 0.911 204 L CB 1.171 43.257 42.059 0.045 0.000 1.162 204 L HN -0.252 nan 8.230 nan 0.000 0.477 205 P HA 0.062 nan 4.420 nan 0.000 0.269 205 P C 0.426 177.822 177.300 0.161 0.000 1.215 205 P CA 0.012 63.184 63.100 0.119 0.000 0.780 205 P CB 0.653 32.387 31.700 0.057 0.000 0.898 206 Q N 2.396 122.242 119.800 0.077 0.000 2.156 206 Q HA -0.296 4.044 4.340 -0.000 0.000 0.211 206 Q C 1.623 177.417 176.000 -0.343 0.000 0.995 206 Q CA 2.400 58.109 55.803 -0.158 0.000 0.877 206 Q CB -0.656 27.995 28.738 -0.146 0.000 0.920 206 Q HN 0.546 nan 8.270 nan 0.000 0.416 207 A N -0.580 122.148 122.820 -0.153 0.000 2.209 207 A HA 0.159 4.478 4.320 -0.000 0.000 0.212 207 A C 1.805 179.341 177.584 -0.081 0.000 1.158 207 A CA 1.047 53.003 52.037 -0.135 0.000 0.742 207 A CB -0.288 18.668 19.000 -0.074 0.000 0.790 207 A HN 0.497 nan 8.150 nan 0.000 0.472 208 A N -1.147 121.670 122.820 -0.005 0.000 2.267 208 A HA 0.272 4.592 4.320 -0.000 0.000 0.213 208 A C 1.673 179.351 177.584 0.157 0.000 1.192 208 A CA 0.737 52.819 52.037 0.075 0.000 0.851 208 A CB -0.339 18.730 19.000 0.115 0.000 0.881 208 A HN 0.998 nan 8.150 nan 0.000 0.494 209 W N -2.059 119.217 121.300 -0.039 0.000 3.520 209 W HA 0.169 4.829 4.660 -0.000 0.000 0.223 209 W C 0.918 177.415 176.519 -0.038 0.000 1.110 209 W CA 0.589 57.908 57.345 -0.042 0.000 1.552 209 W CB -0.195 29.233 29.460 -0.053 0.000 0.775 209 W HN 0.237 nan 8.180 nan 0.000 0.794 210 Q N 1.275 120.643 119.800 -0.719 0.000 2.364 210 Q HA -0.087 4.253 4.340 -0.000 0.000 0.209 210 Q C 0.887 176.739 176.000 -0.246 0.000 0.977 210 Q CA 1.115 56.537 55.803 -0.635 0.000 0.885 210 Q CB -0.110 28.105 28.738 -0.872 0.000 0.941 210 Q HN 0.265 nan 8.270 nan 0.000 0.464 211 N N 0.567 119.168 118.700 -0.165 0.000 2.214 211 N HA 0.016 4.756 4.740 -0.000 0.000 0.214 211 N C -0.592 174.895 175.510 -0.039 0.000 1.132 211 N CA 0.174 53.170 53.050 -0.089 0.000 0.856 211 N CB 0.714 39.149 38.487 -0.087 0.000 1.020 211 N HN 0.099 nan 8.380 nan 0.000 0.509 212 E N 0.845 121.040 120.200 -0.008 0.000 2.081 212 E HA 0.193 4.543 4.350 -0.000 0.000 0.276 212 E C 0.976 177.582 176.600 0.011 0.000 0.950 212 E CA -0.363 56.041 56.400 0.006 0.000 0.776 212 E CB 0.755 30.472 29.700 0.028 0.000 1.094 212 E HN 0.109 nan 8.360 nan 0.000 0.402 213 S N 2.385 118.083 115.700 -0.003 0.000 2.382 213 S HA -0.238 4.232 4.470 -0.000 0.000 0.228 213 S C 1.842 176.442 174.600 0.001 0.000 1.027 213 S CA 1.342 59.544 58.200 0.004 0.000 0.991 213 S CB -0.580 62.620 63.200 -0.001 0.000 0.823 213 S HN 0.505 nan 8.310 nan 0.000 0.469 214 S N 1.829 117.506 115.700 -0.037 0.000 2.419 214 S HA 0.073 4.543 4.470 -0.000 0.000 0.233 214 S C 0.826 175.367 174.600 -0.098 0.000 1.016 214 S CA 0.260 58.403 58.200 -0.095 0.000 0.974 214 S CB -1.041 62.027 63.200 -0.220 0.000 0.786 214 S HN 0.588 nan 8.310 nan 0.000 0.492 215 I N 2.324 122.868 120.570 -0.043 0.000 2.517 215 I HA 0.101 4.271 4.170 -0.000 0.000 0.285 215 I C 1.204 177.359 176.117 0.064 0.000 1.106 215 I CA 0.080 61.378 61.300 -0.004 0.000 1.402 215 I CB 0.805 38.854 38.000 0.082 0.000 1.399 215 I HN 0.322 nan 8.210 nan 0.000 0.535 216 E N 5.892 126.125 120.200 0.054 0.000 2.206 216 E HA 0.306 4.656 4.350 -0.000 0.000 0.195 216 E C -0.125 176.602 176.600 0.213 0.000 0.935 216 E CA 0.519 57.005 56.400 0.145 0.000 0.875 216 E CB 0.696 30.499 29.700 0.173 0.000 0.841 216 E HN 0.490 nan 8.360 nan 0.000 0.477 217 I N 1.393 122.114 120.570 0.251 0.000 2.656 217 I HA 0.236 4.405 4.170 -0.000 0.000 0.292 217 I C -0.922 175.191 176.117 -0.006 0.000 1.144 217 I CA -1.259 60.156 61.300 0.191 0.000 1.038 217 I CB 2.491 40.663 38.000 0.287 0.000 1.244 217 I HN -0.191 nan 8.210 nan 0.000 0.420 218 V N 2.130 121.926 119.914 -0.197 0.000 2.769 218 V HA 1.028 5.148 4.120 -0.000 0.000 0.312 218 V C -0.423 175.417 176.094 -0.424 0.000 1.061 218 V CA -0.499 61.540 62.300 -0.434 0.000 0.931 218 V CB 1.674 33.018 31.823 -0.797 0.000 1.010 218 V HN 0.873 nan 8.190 nan 0.000 0.433 219 A N 2.342 124.813 122.820 -0.582 0.000 2.455 219 A HA 0.787 5.106 4.320 -0.000 0.000 0.300 219 A C -1.478 175.829 177.584 -0.462 0.000 1.040 219 A CA -0.356 51.363 52.037 -0.531 0.000 0.697 219 A CB 1.808 20.295 19.000 -0.856 0.000 1.265 219 A HN 1.007 nan 8.150 nan 0.000 0.407 220 D N 0.819 121.006 120.400 -0.355 0.000 2.505 220 D HA 0.513 5.153 4.640 -0.000 0.000 0.249 220 D C -0.475 175.696 176.300 -0.215 0.000 1.082 220 D CA -0.159 53.701 54.000 -0.233 0.000 0.839 220 D CB 1.016 41.726 40.800 -0.149 0.000 1.317 220 D HN 0.423 nan 8.370 nan 0.000 0.497 221 Y N 1.490 121.811 120.300 0.036 0.000 2.462 221 Y HA 0.155 4.705 4.550 -0.000 0.000 0.261 221 Y C 0.903 176.816 175.900 0.023 0.000 1.146 221 Y CA -0.466 57.657 58.100 0.038 0.000 1.283 221 Y CB 0.285 38.770 38.460 0.041 0.000 1.090 221 Y HN 0.295 nan 8.280 nan 0.000 0.526 222 N N 1.259 120.044 118.700 0.142 0.000 2.411 222 N HA 0.224 4.963 4.740 -0.000 0.000 0.259 222 N C 0.387 175.934 175.510 0.061 0.000 1.103 222 N CA 0.271 53.373 53.050 0.088 0.000 0.954 222 N CB 1.355 39.880 38.487 0.063 0.000 1.085 222 N HN 0.194 nan 8.380 nan 0.000 0.485 223 A N 3.367 126.223 122.820 0.061 0.000 2.308 223 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 223 A C 0.666 178.275 177.584 0.041 0.000 1.216 223 A CA 0.010 52.077 52.037 0.051 0.000 0.864 223 A CB -0.206 18.829 19.000 0.058 0.000 0.902 223 A HN 0.733 nan 8.150 nan 0.000 0.499 224 Q N 1.164 120.987 119.800 0.038 0.000 2.314 224 Q HA 0.355 4.695 4.340 -0.000 0.000 0.259 224 Q C -2.857 173.161 176.000 0.029 0.000 0.951 224 Q CA -2.531 53.291 55.803 0.032 0.000 0.909 224 Q CB 1.430 30.186 28.738 0.029 0.000 1.236 224 Q HN 0.069 nan 8.270 nan 0.000 0.444 225 P HA 0.031 nan 4.420 nan 0.000 0.265 225 P C -2.462 174.852 177.300 0.023 0.000 1.193 225 P CA -0.662 62.453 63.100 0.025 0.000 0.765 225 P CB 0.114 31.829 31.700 0.025 0.000 0.823 226 P HA 0.098 nan 4.420 nan 0.000 0.276 226 P C -0.232 177.082 177.300 0.024 0.000 1.253 226 P CA 0.111 63.225 63.100 0.024 0.000 0.766 226 P CB 0.593 32.306 31.700 0.023 0.000 0.845 227 L N 2.214 123.451 121.223 0.023 0.000 2.479 227 L HA 0.067 4.406 4.340 -0.000 0.000 0.270 227 L C 2.287 179.165 176.870 0.014 0.000 1.236 227 L CA 0.128 54.979 54.840 0.018 0.000 0.823 227 L CB -0.366 41.698 42.059 0.010 0.000 1.098 227 L HN 0.493 nan 8.230 nan 0.000 0.500 228 G N 2.390 111.194 108.800 0.008 0.000 2.432 228 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 228 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 228 G C 0.625 175.515 174.900 -0.016 0.000 1.135 228 G CA 0.307 45.410 45.100 0.005 0.000 0.767 228 G HN 0.416 nan 8.290 nan 0.000 0.550 229 I N 0.802 121.345 120.570 -0.046 0.000 2.406 229 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 229 I C 0.572 176.705 176.117 0.027 0.000 0.999 229 I CA -0.964 60.297 61.300 -0.065 0.000 1.124 229 I CB 2.046 39.890 38.000 -0.260 0.000 1.289 229 I HN 0.028 nan 8.210 nan 0.000 0.441 230 G N 2.694 111.575 108.800 0.135 0.000 2.420 230 G HA2 0.483 4.443 3.960 -0.000 0.000 0.284 230 G HA3 0.483 4.443 3.960 -0.000 0.000 0.284 230 G C 0.756 175.769 174.900 0.188 0.000 1.177 230 G CA 0.253 45.432 45.100 0.131 0.000 0.841 230 G HN 1.066 nan 8.290 nan 0.000 0.527 231 G N -0.063 108.787 108.800 0.083 0.000 2.175 231 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 231 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 231 G C 0.339 175.218 174.900 -0.036 0.000 0.982 231 G CA 0.626 45.748 45.100 0.036 0.000 0.641 231 G HN 1.640 nan 8.290 nan 0.000 0.527 232 I N -2.649 117.910 120.570 -0.019 0.000 3.206 232 I HA 0.914 5.084 4.170 -0.000 0.000 0.313 232 I C -0.755 175.395 176.117 0.054 0.000 1.103 232 I CA -1.415 59.869 61.300 -0.027 0.000 0.985 232 I CB 2.135 40.057 38.000 -0.131 0.000 1.240 232 I HN -0.036 nan 8.210 nan 0.000 0.464 233 D N 0.839 121.292 120.400 0.088 0.000 2.269 233 D HA 0.636 5.276 4.640 -0.000 0.000 0.244 233 D C 0.805 177.128 176.300 0.038 0.000 0.992 233 D CA -0.259 53.779 54.000 0.063 0.000 0.894 233 D CB 2.335 43.178 40.800 0.072 0.000 1.248 233 D HN 0.732 nan 8.370 nan 0.000 0.468 234 A N 1.203 124.042 122.820 0.032 0.000 2.019 234 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 234 A C 1.867 179.472 177.584 0.035 0.000 1.164 234 A CA 2.050 54.105 52.037 0.029 0.000 0.644 234 A CB -0.950 18.071 19.000 0.035 0.000 0.805 234 A HN 0.700 nan 8.150 nan 0.000 0.449 235 T N -2.444 112.132 114.554 0.037 0.000 3.113 235 T HA 0.053 4.403 4.350 -0.000 0.000 0.256 235 T C 0.028 174.741 174.700 0.022 0.000 1.131 235 T CA 0.112 62.233 62.100 0.035 0.000 1.074 235 T CB -0.416 68.472 68.868 0.032 0.000 0.944 235 T HN 0.252 nan 8.240 nan 0.000 0.516 236 D N 2.458 122.867 120.400 0.015 0.000 2.493 236 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 236 D C 0.055 176.297 176.300 -0.097 0.000 1.142 236 D CA 0.640 54.625 54.000 -0.024 0.000 0.872 236 D CB 0.693 41.505 40.800 0.020 0.000 1.173 236 D HN 0.414 nan 8.370 nan 0.000 0.467 237 K N 1.128 121.414 120.400 -0.191 0.000 2.827 237 K HA 0.391 4.711 4.320 -0.000 0.000 0.186 237 K C 0.327 176.546 176.600 -0.635 0.000 1.093 237 K CA -0.367 55.756 56.287 -0.274 0.000 0.993 237 K CB 0.111 32.619 32.500 0.013 0.000 1.199 237 K HN 0.541 nan 8.250 nan 0.000 0.598 238 G N 2.220 110.166 108.800 -1.424 0.000 2.157 238 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.239 238 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.239 238 G C -0.028 174.634 174.900 -0.398 0.000 0.982 238 G CA 0.298 44.802 45.100 -0.992 0.000 0.650 238 G HN 0.509 nan 8.290 nan 0.000 0.527 239 K N 1.216 121.436 120.400 -0.301 0.000 2.489 239 K HA 0.235 4.555 4.320 -0.000 0.000 0.278 239 K C 0.395 176.915 176.600 -0.133 0.000 1.000 239 K CA 0.232 56.410 56.287 -0.180 0.000 1.012 239 K CB 0.185 32.603 32.500 -0.137 0.000 0.903 239 K HN 0.454 nan 8.250 nan 0.000 0.485 240 E N 3.127 123.217 120.200 -0.185 0.000 2.313 240 E HA 0.082 4.432 4.350 -0.000 0.000 0.276 240 E C -1.232 175.205 176.600 -0.271 0.000 1.031 240 E CA -0.244 56.090 56.400 -0.109 0.000 0.857 240 E CB 0.697 30.351 29.700 -0.076 0.000 1.040 240 E HN 0.414 nan 8.360 nan 0.000 0.408 241 Y N 1.534 121.876 120.300 0.069 0.000 2.526 241 Y HA 0.329 4.879 4.550 -0.000 0.000 0.328 241 Y C 0.880 176.806 175.900 0.043 0.000 0.995 241 Y CA 0.047 58.190 58.100 0.072 0.000 1.304 241 Y CB 1.484 40.052 38.460 0.180 0.000 1.096 241 Y HN 0.878 nan 8.280 nan 0.000 0.499 242 G N 2.158 111.008 108.800 0.083 0.000 2.561 242 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.289 242 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.289 242 G C 1.111 176.049 174.900 0.063 0.000 1.169 242 G CA 0.070 45.202 45.100 0.053 0.000 0.980 242 G HN 1.111 nan 8.290 nan 0.000 0.550 243 G N 0.503 109.349 108.800 0.076 0.000 3.371 243 G HA2 0.527 4.486 3.960 -0.000 0.000 0.248 243 G HA3 0.527 4.486 3.960 -0.000 0.000 0.248 243 G C 0.457 175.429 174.900 0.120 0.000 1.161 243 G CA 0.948 46.095 45.100 0.078 0.000 0.796 243 G HN 0.706 nan 8.290 nan 0.000 0.539 244 K N 0.160 120.666 120.400 0.177 0.000 2.295 244 K HA 0.687 5.007 4.320 -0.000 0.000 0.239 244 K C -0.455 176.288 176.600 0.238 0.000 0.991 244 K CA -0.869 55.559 56.287 0.235 0.000 0.845 244 K CB 2.011 34.725 32.500 0.358 0.000 1.197 244 K HN -0.021 nan 8.250 nan 0.000 0.441 245 R N 0.275 120.892 120.500 0.195 0.000 2.670 245 R HA 0.678 5.018 4.340 -0.000 0.000 0.289 245 R C -1.117 175.210 176.300 0.045 0.000 0.965 245 R CA -1.020 55.147 56.100 0.111 0.000 0.899 245 R CB 2.048 32.389 30.300 0.070 0.000 1.173 245 R HN 0.671 nan 8.270 nan 0.000 0.456 246 A N 2.415 125.196 122.820 -0.064 0.000 2.401 246 A HA 0.783 5.103 4.320 -0.000 0.000 0.310 246 A C -1.389 175.960 177.584 -0.392 0.000 1.075 246 A CA -0.608 51.325 52.037 -0.174 0.000 0.746 246 A CB 0.968 19.881 19.000 -0.146 0.000 1.277 246 A HN 0.570 nan 8.150 nan 0.000 0.425 247 F N 1.146 120.992 119.950 -0.173 0.000 2.460 247 F HA 0.563 5.090 4.527 -0.000 0.000 0.341 247 F C 0.947 176.646 175.800 -0.169 0.000 1.130 247 F CA -0.277 57.637 58.000 -0.143 0.000 0.962 247 F CB 2.316 41.209 39.000 -0.178 0.000 1.171 247 F HN 0.759 nan 8.300 nan 0.000 0.436 248 G N 0.894 109.707 108.800 0.021 0.000 2.504 248 G HA2 0.466 4.425 3.960 -0.000 0.000 0.288 248 G HA3 0.466 4.425 3.960 -0.000 0.000 0.288 248 G C 0.779 175.692 174.900 0.021 0.000 1.182 248 G CA -0.207 44.890 45.100 -0.005 0.000 0.894 248 G HN 0.858 nan 8.290 nan 0.000 0.521 249 A N 0.479 123.308 122.820 0.015 0.000 1.917 249 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 249 A C 2.311 179.946 177.584 0.085 0.000 1.182 249 A CA 1.425 53.496 52.037 0.057 0.000 0.633 249 A CB -0.434 18.611 19.000 0.076 0.000 0.819 249 A HN 0.549 nan 8.150 nan 0.000 0.448 250 L N -1.178 120.089 121.223 0.073 0.000 2.156 250 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 250 L C 2.781 179.706 176.870 0.091 0.000 1.095 250 L CA 0.793 55.682 54.840 0.082 0.000 0.770 250 L CB -0.764 41.334 42.059 0.067 0.000 0.914 250 L HN 0.491 nan 8.230 nan 0.000 0.439 251 G N 0.503 109.358 108.800 0.092 0.000 2.408 251 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 251 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 251 G C 1.602 176.594 174.900 0.154 0.000 1.150 251 G CA 0.474 45.645 45.100 0.118 0.000 0.776 251 G HN 0.240 nan 8.290 nan 0.000 0.542 252 I N 1.202 121.859 120.570 0.146 0.000 2.252 252 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 252 I C 3.078 179.279 176.117 0.140 0.000 1.102 252 I CA 0.941 62.320 61.300 0.133 0.000 1.385 252 I CB -0.473 37.587 38.000 0.101 0.000 1.064 252 I HN 0.242 nan 8.210 nan 0.000 0.414 253 G N 0.561 109.444 108.800 0.139 0.000 2.462 253 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 253 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 253 G C 1.684 176.667 174.900 0.139 0.000 1.121 253 G CA 0.866 46.052 45.100 0.144 0.000 0.758 253 G HN 0.514 nan 8.290 nan 0.000 0.559 254 G N 0.698 109.569 108.800 0.118 0.000 2.422 254 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.218 254 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.218 254 G C 1.689 176.649 174.900 0.100 0.000 1.146 254 G CA 1.053 46.213 45.100 0.101 0.000 0.769 254 G HN 0.431 nan 8.290 nan 0.000 0.547 255 L N 0.660 121.946 121.223 0.106 0.000 2.072 255 L HA 0.181 4.520 4.340 -0.000 0.000 0.205 255 L C 2.507 179.446 176.870 0.115 0.000 1.079 255 L CA 1.932 56.830 54.840 0.097 0.000 0.752 255 L CB -0.493 41.619 42.059 0.088 0.000 0.906 255 L HN 0.079 nan 8.230 nan 0.000 0.436 256 K N 0.038 120.520 120.400 0.137 0.000 2.089 256 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 256 K C 2.142 178.865 176.600 0.205 0.000 1.048 256 K CA 2.241 58.627 56.287 0.165 0.000 0.926 256 K CB -0.788 31.815 32.500 0.171 0.000 0.714 256 K HN 0.391 nan 8.250 nan 0.000 0.448 257 L N 1.611 122.948 121.223 0.189 0.000 2.027 257 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 257 L C 2.214 179.146 176.870 0.105 0.000 1.074 257 L CA 1.867 56.809 54.840 0.170 0.000 0.745 257 L CB -0.416 41.714 42.059 0.119 0.000 0.898 257 L HN 0.094 nan 8.230 nan 0.000 0.433 258 K N -0.928 119.522 120.400 0.083 0.000 2.097 258 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 258 K C 1.997 178.643 176.600 0.077 0.000 1.049 258 K CA 1.523 57.844 56.287 0.057 0.000 0.933 258 K CB -0.431 32.097 32.500 0.048 0.000 0.717 258 K HN 0.241 nan 8.250 nan 0.000 0.442 259 L N 0.694 121.982 121.223 0.109 0.000 2.017 259 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 259 L C 2.252 179.220 176.870 0.165 0.000 1.073 259 L CA 1.908 56.819 54.840 0.119 0.000 0.745 259 L CB -0.704 41.430 42.059 0.125 0.000 0.894 259 L HN 0.266 nan 8.230 nan 0.000 0.432 260 H N -0.735 118.381 119.070 0.075 0.000 2.352 260 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 260 H C 2.365 177.702 175.328 0.014 0.000 1.097 260 H CA 1.622 57.716 56.048 0.077 0.000 1.311 260 H CB 0.169 30.012 29.762 0.136 0.000 1.377 260 H HN 0.302 nan 8.280 nan 0.000 0.504 261 R N 0.093 120.633 120.500 0.067 0.000 2.081 261 R HA -0.108 4.231 4.340 -0.000 0.000 0.235 261 R C 2.638 178.939 176.300 0.003 0.000 1.131 261 R CA 1.051 57.132 56.100 -0.032 0.000 0.960 261 R CB -0.247 30.021 30.300 -0.052 0.000 0.856 261 R HN 0.336 nan 8.270 nan 0.000 0.436 262 A N 0.529 123.364 122.820 0.025 0.000 1.933 262 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 262 A C 2.373 179.932 177.584 -0.042 0.000 1.175 262 A CA 1.354 53.397 52.037 0.009 0.000 0.628 262 A CB -0.764 18.255 19.000 0.032 0.000 0.814 262 A HN 0.452 nan 8.150 nan 0.000 0.444 263 C N -0.364 118.908 119.300 -0.048 0.000 2.432 263 C HA -0.102 4.357 4.460 -0.000 0.000 0.277 263 C C 2.535 177.314 174.990 -0.353 0.000 1.249 263 C CA 0.801 59.663 59.018 -0.260 0.000 1.725 263 C CB -1.101 26.558 27.740 -0.134 0.000 2.028 263 C HN 0.586 nan 8.230 nan 0.000 0.477 264 I N 1.756 122.244 120.570 -0.138 0.000 2.163 264 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 264 I C 2.787 178.825 176.117 -0.133 0.000 1.085 264 I CA 2.122 63.336 61.300 -0.143 0.000 1.347 264 I CB -1.740 36.228 38.000 -0.053 0.000 1.044 264 I HN 0.289 nan 8.210 nan 0.000 0.408 265 A N 0.649 123.445 122.820 -0.039 0.000 1.940 265 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 265 A C 2.248 179.833 177.584 0.003 0.000 1.176 265 A CA 1.400 53.471 52.037 0.057 0.000 0.631 265 A CB -0.397 18.626 19.000 0.038 0.000 0.814 265 A HN 0.267 nan 8.150 nan 0.000 0.446 266 K N -0.067 120.253 120.400 -0.135 0.000 2.147 266 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 266 K C 1.773 178.266 176.600 -0.180 0.000 1.049 266 K CA 0.874 57.081 56.287 -0.132 0.000 0.936 266 K CB -0.589 31.782 32.500 -0.214 0.000 0.722 266 K HN 0.585 nan 8.250 nan 0.000 0.446 267 L N -0.370 120.620 121.223 -0.389 0.000 2.187 267 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 267 L C 1.660 178.288 176.870 -0.403 0.000 1.100 267 L CA 1.218 55.793 54.840 -0.442 0.000 0.765 267 L CB -0.395 41.264 42.059 -0.666 0.000 0.904 267 L HN 0.053 nan 8.230 nan 0.000 0.437 268 F N -0.722 119.215 119.950 -0.021 0.000 2.732 268 F HA 0.059 4.586 4.527 -0.000 0.000 0.303 268 F C 1.866 177.671 175.800 0.008 0.000 1.110 268 F CA -0.024 57.975 58.000 -0.002 0.000 1.355 268 F CB 0.011 39.003 39.000 -0.013 0.000 1.081 268 F HN 0.035 nan 8.300 nan 0.000 0.565 269 E N -0.083 120.195 120.200 0.130 0.000 2.472 269 E HA 0.074 4.423 4.350 -0.000 0.000 0.196 269 E C 0.507 177.154 176.600 0.078 0.000 1.033 269 E CA 0.174 56.634 56.400 0.100 0.000 0.886 269 E CB 0.416 30.166 29.700 0.084 0.000 0.944 269 E HN 0.312 nan 8.360 nan 0.000 0.492 270 S N -1.127 114.616 115.700 0.072 0.000 2.636 270 S HA 0.211 4.681 4.470 -0.000 0.000 0.268 270 S C -0.009 174.609 174.600 0.030 0.000 1.159 270 S CA -0.528 57.701 58.200 0.048 0.000 0.815 270 S CB 1.252 64.481 63.200 0.049 0.000 1.130 270 S HN -0.025 nan 8.310 nan 0.000 0.471 271 S N -0.952 114.745 115.700 -0.004 0.000 2.602 271 S HA 0.387 4.857 4.470 -0.000 0.000 0.240 271 S C 0.068 174.610 174.600 -0.095 0.000 0.992 271 S CA -0.375 57.797 58.200 -0.045 0.000 0.971 271 S CB -0.545 62.617 63.200 -0.062 0.000 0.855 271 S HN 0.739 nan 8.310 nan 0.000 0.481 272 E N 0.978 121.150 120.200 -0.046 0.000 2.676 272 E HA 0.240 4.590 4.350 -0.000 0.000 0.222 272 E C 0.759 177.371 176.600 0.020 0.000 0.968 272 E CA -0.450 55.918 56.400 -0.053 0.000 1.090 272 E CB 0.690 30.359 29.700 -0.051 0.000 1.066 272 E HN 0.512 nan 8.360 nan 0.000 0.496 273 G N 1.170 110.025 108.800 0.093 0.000 2.441 273 G HA2 0.314 4.274 3.960 -0.000 0.000 0.243 273 G HA3 0.314 4.274 3.960 -0.000 0.000 0.243 273 G C -0.158 174.885 174.900 0.238 0.000 1.281 273 G CA -0.124 45.098 45.100 0.203 0.000 0.854 273 G HN 0.021 nan 8.290 nan 0.000 0.560 274 V N 2.849 122.849 119.914 0.144 0.000 2.398 274 V HA 0.254 4.374 4.120 -0.000 0.000 0.282 274 V C -1.044 175.122 176.094 0.121 0.000 1.014 274 V CA -0.638 61.792 62.300 0.216 0.000 0.838 274 V CB 0.887 32.788 31.823 0.129 0.000 1.018 274 V HN 0.603 nan 8.190 nan 0.000 0.432 275 F N 3.400 123.469 119.950 0.198 0.000 2.351 275 F HA 0.509 5.036 4.527 -0.000 0.000 0.362 275 F C 0.564 176.377 175.800 0.022 0.000 1.131 275 F CA -0.202 57.860 58.000 0.102 0.000 1.187 275 F CB 0.545 39.581 39.000 0.061 0.000 1.434 275 F HN 0.453 nan 8.300 nan 0.000 0.553 276 D N 1.056 121.512 120.400 0.093 0.000 2.666 276 D HA 0.546 5.186 4.640 -0.000 0.000 0.252 276 D C 1.414 177.747 176.300 0.055 0.000 1.143 276 D CA -0.077 53.926 54.000 0.005 0.000 1.096 276 D CB 1.628 42.475 40.800 0.079 0.000 1.260 276 D HN 0.305 nan 8.370 nan 0.000 0.633 277 A N 0.210 123.083 122.820 0.089 0.000 1.903 277 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 277 A C 1.833 179.481 177.584 0.106 0.000 1.191 277 A CA 2.469 54.558 52.037 0.088 0.000 0.638 277 A CB -0.855 18.200 19.000 0.090 0.000 0.823 277 A HN 0.646 nan 8.150 nan 0.000 0.451 278 E N -0.121 120.170 120.200 0.152 0.000 2.031 278 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 278 E C 2.099 178.744 176.600 0.076 0.000 0.994 278 E CA 1.438 57.915 56.400 0.127 0.000 0.800 278 E CB -0.193 29.583 29.700 0.127 0.000 0.752 278 E HN 0.588 nan 8.360 nan 0.000 0.447 279 E N 0.273 120.454 120.200 -0.032 0.000 2.107 279 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 279 E C 2.245 178.818 176.600 -0.044 0.000 0.982 279 E CA 0.616 56.906 56.400 -0.184 0.000 0.809 279 E CB -0.119 29.223 29.700 -0.597 0.000 0.756 279 E HN 0.346 nan 8.360 nan 0.000 0.459 280 I N 0.368 120.997 120.570 0.097 0.000 2.286 280 I HA -0.284 3.885 4.170 -0.000 0.000 0.248 280 I C 2.430 178.644 176.117 0.162 0.000 1.115 280 I CA 0.986 62.416 61.300 0.218 0.000 1.392 280 I CB -0.255 37.856 38.000 0.186 0.000 1.065 280 I HN 0.064 nan 8.210 nan 0.000 0.418 281 Y N 2.038 122.347 120.300 0.014 0.000 2.242 281 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 281 Y C 2.362 178.260 175.900 -0.002 0.000 1.137 281 Y CA 1.443 59.537 58.100 -0.010 0.000 1.181 281 Y CB -0.213 38.217 38.460 -0.050 0.000 0.989 281 Y HN -0.011 nan 8.280 nan 0.000 0.527 282 K N -0.492 119.840 120.400 -0.115 0.000 2.063 282 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 282 K C 1.934 178.447 176.600 -0.144 0.000 1.048 282 K CA 1.594 57.773 56.287 -0.182 0.000 0.928 282 K CB -0.477 31.977 32.500 -0.077 0.000 0.713 282 K HN 0.286 nan 8.250 nan 0.000 0.442 283 L N 1.019 122.222 121.223 -0.032 0.000 2.109 283 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 283 L C 2.186 179.040 176.870 -0.028 0.000 1.086 283 L CA 1.521 56.374 54.840 0.021 0.000 0.760 283 L CB -0.639 41.506 42.059 0.144 0.000 0.910 283 L HN 0.102 nan 8.230 nan 0.000 0.437 284 A N -0.399 122.389 122.820 -0.054 0.000 1.908 284 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 284 A C 2.310 179.811 177.584 -0.138 0.000 1.181 284 A CA 2.051 54.053 52.037 -0.059 0.000 0.627 284 A CB -0.523 18.470 19.000 -0.012 0.000 0.818 284 A HN 0.522 nan 8.150 nan 0.000 0.445 285 K N -0.393 119.832 120.400 -0.292 0.000 2.097 285 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 285 K C 1.892 178.413 176.600 -0.132 0.000 1.049 285 K CA 1.485 57.615 56.287 -0.262 0.000 0.933 285 K CB -0.180 32.092 32.500 -0.381 0.000 0.717 285 K HN 0.641 nan 8.250 nan 0.000 0.442 286 E N 0.446 120.586 120.200 -0.100 0.000 2.110 286 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 286 E C 1.857 178.441 176.600 -0.027 0.000 0.988 286 E CA 1.217 57.587 56.400 -0.049 0.000 0.804 286 E CB 0.000 29.685 29.700 -0.025 0.000 0.745 286 E HN 0.320 nan 8.360 nan 0.000 0.458 287 M N 0.269 119.856 119.600 -0.021 0.000 2.501 287 M HA 0.147 4.627 4.480 -0.000 0.000 0.261 287 M C 1.176 177.479 176.300 0.005 0.000 1.129 287 M CA -0.195 55.105 55.300 0.001 0.000 1.126 287 M CB 0.291 32.901 32.600 0.016 0.000 1.359 287 M HN -0.055 nan 8.290 nan 0.000 0.471 288 A N 0.000 122.815 122.820 -0.009 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.038 52.037 0.003 0.000 0.836 288 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486