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 3jz7_1_A DATA FIRST_RESID 25 DATA SEQUENCE PEQRIEKAKG ETAYLPcKFT LSPEDQGPLD IEWLISPSDN QIVDQVIILY DATA SEQUENCE SGDKIYDNYY PDLKGRVHFT SNDVKSGDAS INVTNLQLSD IGTYQcKVKK DATA SEQUENCE APGVANKKFL LTVLVKPSGT RcFVDGSEEI GNDFKLKcEP KEGSLPLQFE DATA SEQUENCE WQKLSDSQTM PTPWLAEMTS PVISVKNASS EYSGTYScTV QNRVGSDQcM DATA SEQUENCE LRLDVVPPS 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.221 177.300 -0.132 0.000 1.155 25 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 25 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 26 E N 1.381 121.519 120.200 -0.104 0.000 2.121 26 E HA 0.211 4.562 4.350 0.002 0.000 0.255 26 E C -0.621 175.925 176.600 -0.090 0.000 0.906 26 E CA -0.496 55.837 56.400 -0.111 0.000 0.745 26 E CB 1.239 30.909 29.700 -0.050 0.000 1.155 26 E HN 0.296 nan 8.360 nan 0.000 0.424 27 Q N 3.144 122.846 119.800 -0.165 0.000 2.286 27 Q HA 0.086 4.427 4.340 0.002 0.000 0.267 27 Q C -0.368 175.670 176.000 0.063 0.000 1.028 27 Q CA 0.047 55.811 55.803 -0.066 0.000 0.901 27 Q CB 0.599 29.265 28.738 -0.121 0.000 1.183 27 Q HN 0.304 nan 8.270 nan 0.000 0.392 28 R N 3.599 124.138 120.500 0.065 0.000 2.340 28 R HA 0.317 4.658 4.340 0.002 0.000 0.300 28 R C -0.405 175.958 176.300 0.105 0.000 1.069 28 R CA -0.229 55.922 56.100 0.086 0.000 0.984 28 R CB 0.667 31.001 30.300 0.055 0.000 1.003 28 R HN 0.532 nan 8.270 nan 0.000 0.459 29 I N 2.204 122.838 120.570 0.106 0.000 2.498 29 I HA 0.308 4.479 4.170 0.002 0.000 0.290 29 I C -0.262 175.875 176.117 0.032 0.000 1.032 29 I CA -0.475 60.863 61.300 0.064 0.000 1.073 29 I CB 1.884 39.902 38.000 0.029 0.000 1.251 29 I HN 0.628 nan 8.210 nan 0.000 0.426 30 E N 4.519 124.733 120.200 0.023 0.000 2.241 30 E HA 0.556 4.907 4.350 0.002 0.000 0.263 30 E C -1.286 175.318 176.600 0.006 0.000 0.882 30 E CA -0.603 55.807 56.400 0.016 0.000 0.769 30 E CB 2.220 31.934 29.700 0.022 0.000 1.185 30 E HN 0.400 nan 8.360 nan 0.000 0.415 31 K N 1.052 121.450 120.400 -0.002 0.000 2.466 31 K HA 0.723 5.044 4.320 0.002 0.000 0.260 31 K C -1.420 175.178 176.600 -0.004 0.000 1.011 31 K CA -0.613 55.670 56.287 -0.007 0.000 0.871 31 K CB 1.993 34.481 32.500 -0.020 0.000 1.404 31 K HN 0.458 nan 8.250 nan 0.000 0.450 32 A N 1.344 124.161 122.820 -0.006 0.000 2.302 32 A HA 0.378 4.699 4.320 0.002 0.000 0.285 32 A C -0.567 177.015 177.584 -0.005 0.000 1.105 32 A CA -0.319 51.715 52.037 -0.005 0.000 0.816 32 A CB 0.258 19.255 19.000 -0.007 0.000 1.067 32 A HN 0.662 nan 8.150 nan 0.000 0.489 33 K N 0.399 120.798 120.400 -0.001 0.000 2.530 33 K HA 0.201 4.522 4.320 0.002 0.000 0.280 33 K C 1.266 177.865 176.600 -0.002 0.000 1.004 33 K CA 1.453 57.741 56.287 0.001 0.000 1.071 33 K CB -0.184 32.319 32.500 0.004 0.000 0.876 33 K HN 1.653 nan 8.250 nan 0.000 0.487 34 G N 2.654 111.453 108.800 -0.001 0.000 2.267 34 G HA2 -0.284 3.677 3.960 0.002 0.000 0.257 34 G HA3 -0.284 3.677 3.960 0.002 0.000 0.257 34 G C -0.055 174.841 174.900 -0.007 0.000 0.998 34 G CA 0.540 45.638 45.100 -0.003 0.000 0.620 34 G HN 0.700 nan 8.290 nan 0.000 0.529 35 E N 0.144 120.338 120.200 -0.010 0.000 2.359 35 E HA 0.556 4.907 4.350 0.002 0.000 0.255 35 E C -0.284 176.305 176.600 -0.019 0.000 1.191 35 E CA -0.111 56.281 56.400 -0.014 0.000 0.952 35 E CB 0.576 30.268 29.700 -0.014 0.000 1.152 35 E HN 0.105 nan 8.360 nan 0.000 0.496 36 T N 0.756 115.297 114.554 -0.022 0.000 2.794 36 T HA 0.447 4.798 4.350 0.002 0.000 0.280 36 T C -0.556 174.121 174.700 -0.037 0.000 0.987 36 T CA -0.649 61.434 62.100 -0.029 0.000 0.993 36 T CB 1.270 70.127 68.868 -0.019 0.000 0.939 36 T HN 0.500 nan 8.240 nan 0.000 0.449 37 A N 3.093 125.867 122.820 -0.078 0.000 2.328 37 A HA 0.524 4.845 4.320 0.002 0.000 0.284 37 A C -0.911 176.625 177.584 -0.080 0.000 1.160 37 A CA -0.396 51.576 52.037 -0.109 0.000 0.818 37 A CB 0.025 18.893 19.000 -0.220 0.000 1.087 37 A HN 0.798 nan 8.150 nan 0.000 0.504 38 Y N 3.452 123.645 120.300 -0.179 0.000 2.353 38 Y HA 0.536 5.088 4.550 0.002 0.000 0.340 38 Y C -1.224 174.535 175.900 -0.236 0.000 0.972 38 Y CA -1.422 56.571 58.100 -0.178 0.000 1.157 38 Y CB 1.019 39.423 38.460 -0.093 0.000 1.157 38 Y HN 0.424 nan 8.280 nan 0.000 0.495 39 L N 10.087 130.882 121.223 -0.714 0.000 2.313 39 L HA 0.460 4.801 4.340 0.002 0.000 0.273 39 L C -2.369 174.054 176.870 -0.746 0.000 1.028 39 L CA -2.322 51.954 54.840 -0.940 0.000 0.871 39 L CB 0.910 42.274 42.059 -1.158 0.000 1.242 39 L HN 0.511 nan 8.230 nan 0.000 0.434 40 P HA 0.159 nan 4.420 nan 0.000 0.279 40 P C -0.362 177.051 177.300 0.188 0.000 1.239 40 P CA -0.405 62.465 63.100 -0.385 0.000 0.789 40 P CB 1.578 33.084 31.700 -0.322 0.000 0.933 41 c N 4.173 122.932 118.600 0.265 0.000 3.253 41 c HA 0.273 4.844 4.570 0.002 0.000 0.230 41 c C -0.084 174.205 174.090 0.332 0.000 1.124 41 c CA -0.574 55.971 56.329 0.361 0.000 1.143 41 c CB -0.859 41.945 42.510 0.489 0.000 1.794 41 c HN 0.500 nan 8.230 nan 0.000 0.617 42 K N 2.087 122.618 120.400 0.217 0.000 2.185 42 K HA 0.746 5.067 4.320 0.002 0.000 0.271 42 K C -0.504 176.193 176.600 0.163 0.000 1.013 42 K CA -0.064 56.286 56.287 0.106 0.000 0.943 42 K CB 0.964 33.486 32.500 0.037 0.000 0.998 42 K HN 0.573 nan 8.250 nan 0.000 0.468 43 F N -2.347 117.625 119.950 0.036 0.000 2.631 43 F HA 0.448 4.976 4.527 0.002 0.000 0.308 43 F C -0.807 174.999 175.800 0.010 0.000 1.097 43 F CA -1.074 56.936 58.000 0.017 0.000 0.952 43 F CB 1.219 40.224 39.000 0.008 0.000 1.307 43 F HN 0.195 nan 8.300 nan 0.000 0.450 44 T N 3.240 117.902 114.554 0.180 0.000 2.867 44 T HA 0.602 4.953 4.350 0.002 0.000 0.282 44 T C -0.349 174.479 174.700 0.212 0.000 1.000 44 T CA -0.556 61.604 62.100 0.100 0.000 1.042 44 T CB 1.364 70.268 68.868 0.061 0.000 0.973 44 T HN 0.560 nan 8.240 nan 0.000 0.465 45 L N 2.318 123.640 121.223 0.165 0.000 2.307 45 L HA 0.466 4.807 4.340 0.002 0.000 0.282 45 L C 0.855 177.773 176.870 0.080 0.000 1.051 45 L CA -0.694 54.236 54.840 0.151 0.000 0.804 45 L CB 1.496 43.648 42.059 0.155 0.000 1.197 45 L HN 0.608 nan 8.230 nan 0.000 0.431 46 S N 3.463 119.201 115.700 0.063 0.000 2.565 46 S HA 0.268 4.739 4.470 0.002 0.000 0.276 46 S C -1.581 173.040 174.600 0.035 0.000 1.326 46 S CA -1.208 57.015 58.200 0.039 0.000 1.045 46 S CB 1.062 64.279 63.200 0.028 0.000 0.918 46 S HN 0.395 nan 8.310 nan 0.000 0.505 47 P HA -0.066 nan 4.420 nan 0.000 0.223 47 P C 0.923 178.235 177.300 0.021 0.000 1.144 47 P CA 0.803 63.917 63.100 0.024 0.000 0.783 47 P CB 0.079 31.790 31.700 0.018 0.000 0.771 48 E N -0.025 120.186 120.200 0.018 0.000 2.285 48 E HA -0.094 4.257 4.350 0.002 0.000 0.194 48 E C -0.067 176.541 176.600 0.014 0.000 0.997 48 E CA 0.228 56.637 56.400 0.014 0.000 0.845 48 E CB -0.218 29.488 29.700 0.010 0.000 0.782 48 E HN 0.147 nan 8.360 nan 0.000 0.491 49 D N 1.912 122.324 120.400 0.019 0.000 2.398 49 D HA -0.025 4.616 4.640 0.002 0.000 0.250 49 D C 0.496 176.810 176.300 0.022 0.000 1.287 49 D CA 0.286 54.297 54.000 0.018 0.000 0.992 49 D CB 0.913 41.728 40.800 0.025 0.000 1.071 49 D HN 0.220 nan 8.370 nan 0.000 0.514 50 Q N 0.654 120.463 119.800 0.016 0.000 2.352 50 Q HA 0.140 4.481 4.340 0.002 0.000 0.212 50 Q C 1.233 177.244 176.000 0.018 0.000 0.888 50 Q CA -0.089 55.725 55.803 0.019 0.000 0.934 50 Q CB 0.527 29.273 28.738 0.015 0.000 1.093 50 Q HN 0.341 nan 8.270 nan 0.000 0.523 51 G N 3.497 112.304 108.800 0.012 0.000 2.684 51 G HA2 0.221 4.182 3.960 0.002 0.000 0.255 51 G HA3 0.221 4.182 3.960 0.002 0.000 0.255 51 G C -2.367 172.545 174.900 0.019 0.000 1.219 51 G CA -0.654 44.452 45.100 0.011 0.000 0.901 51 G HN -0.017 nan 8.290 nan 0.000 0.548 52 P HA 0.128 nan 4.420 nan 0.000 0.275 52 P C -0.220 177.105 177.300 0.043 0.000 1.227 52 P CA -0.610 62.513 63.100 0.037 0.000 0.781 52 P CB 1.166 32.885 31.700 0.032 0.000 0.906 53 L N 3.312 124.582 121.223 0.078 0.000 2.477 53 L HA 0.206 4.547 4.340 0.002 0.000 0.272 53 L C -0.066 176.878 176.870 0.124 0.000 1.157 53 L CA 1.014 55.905 54.840 0.085 0.000 0.889 53 L CB -0.669 41.477 42.059 0.144 0.000 1.158 53 L HN 0.316 nan 8.230 nan 0.000 0.473 54 D N 6.037 126.468 120.400 0.052 0.000 2.696 54 D HA 0.440 5.081 4.640 0.002 0.000 0.251 54 D C -1.091 175.235 176.300 0.043 0.000 1.188 54 D CA -0.277 53.767 54.000 0.073 0.000 0.876 54 D CB 1.493 42.307 40.800 0.024 0.000 1.334 54 D HN 0.460 nan 8.370 nan 0.000 0.540 55 I N 2.001 122.660 120.570 0.149 0.000 2.582 55 I HA 0.330 4.501 4.170 0.002 0.000 0.292 55 I C -0.385 175.875 176.117 0.237 0.000 1.066 55 I CA -0.639 60.753 61.300 0.154 0.000 1.053 55 I CB 2.629 40.774 38.000 0.241 0.000 1.241 55 I HN 0.171 nan 8.210 nan 0.000 0.421 56 E N 4.706 124.975 120.200 0.115 0.000 2.263 56 E HA 0.388 4.738 4.350 0.002 0.000 0.268 56 E C -2.053 174.566 176.600 0.031 0.000 0.884 56 E CA -0.627 55.831 56.400 0.097 0.000 0.766 56 E CB 1.679 31.371 29.700 -0.014 0.000 1.196 56 E HN 0.390 nan 8.360 nan 0.000 0.416 57 W N 4.502 125.816 121.300 0.023 0.000 2.520 57 W HA 0.447 5.107 4.660 0.001 0.000 0.323 57 W C -0.886 175.585 176.519 -0.079 0.000 1.062 57 W CA -0.526 56.813 57.345 -0.008 0.000 1.215 57 W CB 1.024 30.471 29.460 -0.023 0.000 1.340 57 W HN 0.269 nan 8.180 nan 0.000 0.516 58 L N 4.543 125.841 121.223 0.126 0.000 2.354 58 L HA 0.594 4.935 4.340 0.002 0.000 0.264 58 L C -0.506 176.294 176.870 -0.118 0.000 1.008 58 L CA -1.604 53.213 54.840 -0.038 0.000 0.819 58 L CB 1.307 43.319 42.059 -0.078 0.000 1.339 58 L HN 0.453 nan 8.230 nan 0.000 0.420 59 I N 0.339 120.720 120.570 -0.315 0.000 2.530 59 I HA 0.529 4.700 4.170 0.002 0.000 0.297 59 I C -0.508 175.389 176.117 -0.367 0.000 1.011 59 I CA 0.010 60.987 61.300 -0.538 0.000 1.107 59 I CB 1.853 39.333 38.000 -0.867 0.000 1.285 59 I HN 0.594 nan 8.210 nan 0.000 0.436 60 S N 8.174 123.693 115.700 -0.301 0.000 2.622 60 S HA 0.446 4.917 4.470 0.002 0.000 0.283 60 S C -2.533 171.981 174.600 -0.143 0.000 1.197 60 S CA -1.080 57.018 58.200 -0.169 0.000 1.146 60 S CB 1.014 64.157 63.200 -0.096 0.000 1.007 60 S HN 0.428 nan 8.310 nan 0.000 0.478 61 P HA 0.288 nan 4.420 nan 0.000 0.272 61 P C 0.423 177.726 177.300 0.004 0.000 1.223 61 P CA -0.251 62.827 63.100 -0.037 0.000 0.784 61 P CB 0.716 32.443 31.700 0.045 0.000 0.923 62 S N 1.349 117.066 115.700 0.028 0.000 2.345 62 S HA -0.149 4.322 4.470 0.002 0.000 0.219 62 S C 1.361 175.982 174.600 0.034 0.000 1.031 62 S CA 1.676 59.896 58.200 0.033 0.000 0.984 62 S CB -1.022 62.205 63.200 0.044 0.000 0.874 62 S HN 0.708 nan 8.310 nan 0.000 0.451 63 D N 2.453 122.879 120.400 0.044 0.000 2.280 63 D HA -0.131 4.510 4.640 0.002 0.000 0.206 63 D C 0.505 176.826 176.300 0.035 0.000 0.988 63 D CA 1.465 55.490 54.000 0.041 0.000 0.886 63 D CB -0.591 40.237 40.800 0.048 0.000 0.914 63 D HN 0.629 nan 8.370 nan 0.000 0.473 64 N N -1.604 117.118 118.700 0.036 0.000 3.418 64 N HA 0.082 4.823 4.740 0.002 0.000 0.316 64 N C -0.075 175.450 175.510 0.025 0.000 1.601 64 N CA -0.619 52.450 53.050 0.031 0.000 0.805 64 N CB 0.337 38.847 38.487 0.039 0.000 1.873 64 N HN -0.050 nan 8.380 nan 0.000 0.615 65 Q N 0.300 120.113 119.800 0.022 0.000 2.171 65 Q HA 0.213 4.554 4.340 0.002 0.000 0.218 65 Q C -0.048 175.960 176.000 0.014 0.000 0.822 65 Q CA -0.449 55.362 55.803 0.014 0.000 0.987 65 Q CB -0.375 28.370 28.738 0.011 0.000 1.144 65 Q HN 0.765 nan 8.270 nan 0.000 0.494 66 I N -0.957 119.628 120.570 0.025 0.000 2.892 66 I HA 0.366 4.537 4.170 0.002 0.000 0.287 66 I C -0.660 175.458 176.117 0.002 0.000 1.205 66 I CA -0.481 60.835 61.300 0.026 0.000 1.409 66 I CB 1.046 39.083 38.000 0.062 0.000 1.367 66 I HN -0.167 nan 8.210 nan 0.000 0.597 67 V N 3.960 123.866 119.914 -0.013 0.000 2.971 67 V HA 0.294 4.415 4.120 0.002 0.000 0.309 67 V C -0.748 175.315 176.094 -0.052 0.000 1.130 67 V CA -0.412 61.866 62.300 -0.037 0.000 0.964 67 V CB 1.804 33.612 31.823 -0.026 0.000 1.029 67 V HN 0.998 nan 8.190 nan 0.000 0.427 68 D N 1.806 122.160 120.400 -0.077 0.000 2.708 68 D HA -0.174 4.467 4.640 0.002 0.000 0.236 68 D C 0.066 176.314 176.300 -0.088 0.000 1.146 68 D CA 1.039 54.991 54.000 -0.081 0.000 0.662 68 D CB -0.371 40.394 40.800 -0.059 0.000 1.059 68 D HN 0.672 nan 8.370 nan 0.000 0.428 69 Q N 0.148 119.875 119.800 -0.122 0.000 2.274 69 Q HA 0.413 4.754 4.340 0.002 0.000 0.256 69 Q C -0.460 175.449 176.000 -0.151 0.000 0.927 69 Q CA -0.617 55.124 55.803 -0.104 0.000 0.939 69 Q CB 1.296 29.996 28.738 -0.064 0.000 1.201 69 Q HN 0.062 nan 8.270 nan 0.000 0.426 70 V N 7.290 127.124 119.914 -0.134 0.000 2.599 70 V HA -0.037 4.084 4.120 0.002 0.000 0.300 70 V C 1.284 177.300 176.094 -0.131 0.000 1.034 70 V CA 0.965 63.138 62.300 -0.213 0.000 1.115 70 V CB -0.146 31.396 31.823 -0.469 0.000 0.934 70 V HN 0.942 nan 8.190 nan 0.000 0.485 71 I N 2.926 123.451 120.570 -0.074 0.000 4.032 71 I HA 0.553 4.724 4.170 0.002 0.000 0.313 71 I C 0.483 176.681 176.117 0.135 0.000 1.272 71 I CA 0.611 61.937 61.300 0.044 0.000 1.307 71 I CB 0.739 38.708 38.000 -0.053 0.000 1.155 71 I HN 0.487 nan 8.210 nan 0.000 0.431 72 I N 1.332 121.951 120.570 0.082 0.000 2.771 72 I HA 0.407 4.578 4.170 0.002 0.000 0.291 72 I C -2.028 174.232 176.117 0.237 0.000 1.527 72 I CA -0.607 60.794 61.300 0.168 0.000 1.024 72 I CB 2.382 40.338 38.000 -0.075 0.000 1.388 72 I HN 0.019 nan 8.210 nan 0.000 0.447 73 L N 6.093 127.562 121.223 0.411 0.000 2.370 73 L HA 0.489 4.830 4.340 0.002 0.000 0.266 73 L C -1.625 175.664 176.870 0.699 0.000 1.002 73 L CA -0.863 54.265 54.840 0.481 0.000 0.818 73 L CB 2.114 44.370 42.059 0.329 0.000 1.325 73 L HN 0.498 nan 8.230 nan 0.000 0.418 74 Y N 1.696 122.285 120.300 0.481 0.000 2.345 74 Y HA 0.592 5.143 4.550 0.001 0.000 0.331 74 Y C -0.370 175.652 175.900 0.204 0.000 0.959 74 Y CA -0.131 58.123 58.100 0.257 0.000 1.204 74 Y CB 1.717 40.123 38.460 -0.090 0.000 1.135 74 Y HN 0.537 nan 8.280 nan 0.000 0.477 75 S N 3.720 119.380 115.700 -0.066 0.000 2.546 75 S HA 0.510 4.981 4.470 0.002 0.000 0.272 75 S C 0.090 174.657 174.600 -0.056 0.000 1.140 75 S CA -0.038 58.164 58.200 0.003 0.000 0.920 75 S CB 0.879 64.123 63.200 0.072 0.000 1.083 75 S HN 1.560 nan 8.310 nan 0.000 0.476 76 G N 3.669 112.435 108.800 -0.056 0.000 2.305 76 G HA2 -0.206 3.755 3.960 0.002 0.000 0.287 76 G HA3 -0.206 3.755 3.960 0.002 0.000 0.287 76 G C 0.163 174.988 174.900 -0.124 0.000 1.036 76 G CA 0.626 45.703 45.100 -0.039 0.000 0.887 76 G HN 1.124 nan 8.290 nan 0.000 0.505 77 D N -1.710 118.509 120.400 -0.301 0.000 2.870 77 D HA -0.144 4.497 4.640 0.002 0.000 0.228 77 D C 0.591 176.637 176.300 -0.424 0.000 1.147 77 D CA 2.070 55.858 54.000 -0.354 0.000 0.757 77 D CB -0.608 40.175 40.800 -0.027 0.000 1.091 77 D HN 0.818 nan 8.370 nan 0.000 0.429 78 K N -0.336 119.717 120.400 -0.579 0.000 2.469 78 K HA 0.606 4.927 4.320 0.002 0.000 0.254 78 K C -0.032 176.333 176.600 -0.393 0.000 0.939 78 K CA -0.767 55.286 56.287 -0.391 0.000 0.812 78 K CB 2.128 34.433 32.500 -0.326 0.000 1.301 78 K HN -0.091 nan 8.250 nan 0.000 0.433 79 I N 2.512 122.943 120.570 -0.233 0.000 2.353 79 I HA 0.262 4.433 4.170 0.002 0.000 0.293 79 I C -0.987 175.005 176.117 -0.209 0.000 0.992 79 I CA -0.601 60.725 61.300 0.043 0.000 1.268 79 I CB 0.517 38.681 38.000 0.273 0.000 1.387 79 I HN 0.418 nan 8.210 nan 0.000 0.478 80 Y N 3.874 124.333 120.300 0.265 0.000 2.326 80 Y HA 0.265 4.816 4.550 0.002 0.000 0.331 80 Y C -0.021 176.086 175.900 0.345 0.000 0.962 80 Y CA -0.947 57.306 58.100 0.255 0.000 1.167 80 Y CB 1.170 39.827 38.460 0.329 0.000 1.148 80 Y HN 0.604 nan 8.280 nan 0.000 0.463 81 D N -0.792 119.774 120.400 0.277 0.000 2.594 81 D HA 0.058 4.699 4.640 0.002 0.000 0.256 81 D C -0.388 175.970 176.300 0.098 0.000 1.393 81 D CA -0.233 53.909 54.000 0.236 0.000 0.797 81 D CB -0.239 40.640 40.800 0.131 0.000 1.110 81 D HN 0.314 nan 8.370 nan 0.000 0.495 82 N N 0.439 119.064 118.700 -0.125 0.000 3.234 82 N HA 0.178 4.919 4.740 0.002 0.000 0.272 82 N C -0.879 174.404 175.510 -0.378 0.000 1.254 82 N CA -0.171 52.763 53.050 -0.193 0.000 1.087 82 N CB -0.151 38.227 38.487 -0.181 0.000 1.356 82 N HN 0.084 nan 8.380 nan 0.000 0.511 83 Y N 0.117 120.476 120.300 0.098 0.000 2.736 83 Y HA 0.276 4.827 4.550 0.002 0.000 0.272 83 Y C -0.465 175.531 175.900 0.159 0.000 1.118 83 Y CA -0.074 58.096 58.100 0.117 0.000 1.248 83 Y CB 0.230 38.761 38.460 0.119 0.000 1.437 83 Y HN 0.229 nan 8.280 nan 0.000 0.481 84 Y N 2.733 123.124 120.300 0.152 0.000 2.447 84 Y HA 0.412 4.962 4.550 0.001 0.000 0.325 84 Y C -2.299 173.626 175.900 0.041 0.000 0.976 84 Y CA -3.583 54.567 58.100 0.083 0.000 1.280 84 Y CB 1.385 39.885 38.460 0.068 0.000 1.104 84 Y HN -0.075 nan 8.280 nan 0.000 0.486 85 P HA -0.152 nan 4.420 nan 0.000 0.218 85 P C 0.908 178.105 177.300 -0.172 0.000 1.148 85 P CA 1.635 64.647 63.100 -0.146 0.000 0.822 85 P CB 0.506 32.121 31.700 -0.143 0.000 0.784 86 D N -1.108 119.081 120.400 -0.352 0.000 2.265 86 D HA -0.093 4.548 4.640 0.002 0.000 0.208 86 D C 1.521 177.821 176.300 -0.001 0.000 0.977 86 D CA 0.959 54.846 54.000 -0.187 0.000 0.871 86 D CB -0.382 40.278 40.800 -0.233 0.000 0.925 86 D HN 0.248 nan 8.370 nan 0.000 0.485 87 L N -0.150 121.133 121.223 0.099 0.000 2.640 87 L HA 0.102 4.443 4.340 0.002 0.000 0.230 87 L C 0.852 177.752 176.870 0.050 0.000 1.123 87 L CA -0.305 54.618 54.840 0.138 0.000 0.900 87 L CB 0.285 42.497 42.059 0.254 0.000 1.146 87 L HN -0.188 nan 8.230 nan 0.000 0.484 88 K N 0.991 121.409 120.400 0.030 0.000 2.511 88 K HA -0.045 4.275 4.320 0.002 0.000 0.277 88 K C 1.262 177.867 176.600 0.008 0.000 1.025 88 K CA 1.085 57.380 56.287 0.013 0.000 1.112 88 K CB 0.165 32.665 32.500 0.001 0.000 0.859 88 K HN 0.279 nan 8.250 nan 0.000 0.485 89 G N 3.994 112.799 108.800 0.009 0.000 2.189 89 G HA2 -0.328 3.633 3.960 0.002 0.000 0.267 89 G HA3 -0.328 3.633 3.960 0.002 0.000 0.267 89 G C 0.717 175.638 174.900 0.034 0.000 0.975 89 G CA 0.708 45.842 45.100 0.056 0.000 0.644 89 G HN 0.774 nan 8.290 nan 0.000 0.537 90 R N -0.847 119.592 120.500 -0.102 0.000 2.437 90 R HA 0.354 4.695 4.340 0.002 0.000 0.257 90 R C 0.119 176.184 176.300 -0.392 0.000 0.927 90 R CA 0.269 56.294 56.100 -0.126 0.000 1.078 90 R CB 1.221 31.503 30.300 -0.030 0.000 1.161 90 R HN 0.305 nan 8.270 nan 0.000 0.529 91 V N 2.859 122.403 119.914 -0.617 0.000 2.384 91 V HA 0.319 4.440 4.120 0.002 0.000 0.287 91 V C -0.394 175.146 176.094 -0.923 0.000 1.020 91 V CA -0.645 61.291 62.300 -0.608 0.000 0.850 91 V CB 1.404 33.024 31.823 -0.338 0.000 0.987 91 V HN 0.219 nan 8.190 nan 0.000 0.436 92 H N 3.315 122.268 119.070 -0.196 0.000 2.930 92 H HA 0.435 4.992 4.556 0.002 0.000 0.371 92 H C -0.940 174.258 175.328 -0.217 0.000 1.169 92 H CA -0.847 55.113 56.048 -0.147 0.000 1.157 92 H CB 1.613 31.350 29.762 -0.042 0.000 1.789 92 H HN 0.423 nan 8.280 nan 0.000 0.547 93 F N 1.296 121.300 119.950 0.090 0.000 2.572 93 F HA -0.046 4.482 4.527 0.002 0.000 0.370 93 F C 1.912 177.755 175.800 0.071 0.000 1.103 93 F CA 0.464 58.502 58.000 0.062 0.000 1.286 93 F CB 0.632 39.698 39.000 0.110 0.000 1.105 93 F HN 0.529 nan 8.300 nan 0.000 0.583 94 T N 0.502 115.207 114.554 0.252 0.000 2.777 94 T HA -0.130 4.221 4.350 0.002 0.000 0.266 94 T C 1.034 175.815 174.700 0.135 0.000 1.040 94 T CA 1.228 63.432 62.100 0.173 0.000 1.141 94 T CB -0.084 68.928 68.868 0.240 0.000 0.868 94 T HN 0.491 nan 8.240 nan 0.000 0.444 95 S N 1.824 117.617 115.700 0.156 0.000 2.616 95 S HA 0.189 4.660 4.470 0.002 0.000 0.277 95 S C 1.124 175.761 174.600 0.062 0.000 1.234 95 S CA -0.868 57.379 58.200 0.078 0.000 1.028 95 S CB 0.637 63.865 63.200 0.046 0.000 0.988 95 S HN 0.448 nan 8.310 nan 0.000 0.522 96 N N 2.005 120.722 118.700 0.029 0.000 2.336 96 N HA 0.047 4.788 4.740 0.002 0.000 0.189 96 N C -0.492 175.021 175.510 0.006 0.000 1.113 96 N CA 0.164 53.229 53.050 0.026 0.000 0.858 96 N CB 0.006 38.503 38.487 0.016 0.000 0.970 96 N HN 0.574 nan 8.380 nan 0.000 0.471 97 D N 0.193 120.580 120.400 -0.022 0.000 2.772 97 D HA 0.207 4.848 4.640 0.002 0.000 0.326 97 D C 0.853 177.088 176.300 -0.108 0.000 1.207 97 D CA -0.448 53.524 54.000 -0.046 0.000 0.777 97 D CB 0.640 41.419 40.800 -0.034 0.000 1.169 97 D HN -0.214 nan 8.370 nan 0.000 0.506 98 V N 2.099 121.898 119.914 -0.193 0.000 2.317 98 V HA -0.311 3.810 4.120 0.002 0.000 0.251 98 V C 2.562 178.492 176.094 -0.274 0.000 1.065 98 V CA 2.351 64.447 62.300 -0.340 0.000 1.049 98 V CB -0.580 30.741 31.823 -0.837 0.000 0.651 98 V HN 0.574 nan 8.190 nan 0.000 0.450 99 K N 1.367 121.624 120.400 -0.239 0.000 2.360 99 K HA -0.149 4.172 4.320 0.002 0.000 0.201 99 K C 1.975 178.563 176.600 -0.021 0.000 1.046 99 K CA 1.712 57.967 56.287 -0.053 0.000 0.945 99 K CB -0.482 32.045 32.500 0.044 0.000 0.750 99 K HN 0.593 nan 8.250 nan 0.000 0.464 100 S N -0.155 115.486 115.700 -0.099 0.000 2.515 100 S HA 0.109 4.580 4.470 0.002 0.000 0.231 100 S C 1.243 175.668 174.600 -0.291 0.000 0.987 100 S CA 0.350 58.472 58.200 -0.130 0.000 0.936 100 S CB -0.031 63.107 63.200 -0.104 0.000 0.766 100 S HN 0.636 nan 8.310 nan 0.000 0.528 101 G N 0.153 108.624 108.800 -0.547 0.000 2.207 101 G HA2 0.007 3.968 3.960 0.002 0.000 0.193 101 G HA3 0.007 3.968 3.960 0.002 0.000 0.193 101 G C -0.781 173.471 174.900 -1.079 0.000 1.050 101 G CA -0.116 44.204 45.100 -1.300 0.000 0.780 101 G HN 0.474 nan 8.290 nan 0.000 0.504 102 D N 0.258 120.354 120.400 -0.506 0.000 2.421 102 D HA 0.673 5.313 4.640 0.002 0.000 0.254 102 D C 0.807 177.218 176.300 0.186 0.000 1.238 102 D CA 0.280 54.226 54.000 -0.090 0.000 0.919 102 D CB 1.058 41.841 40.800 -0.029 0.000 1.152 102 D HN 0.344 nan 8.370 nan 0.000 0.552 103 A N 2.344 125.435 122.820 0.451 0.000 2.308 103 A HA 0.222 4.543 4.320 0.002 0.000 0.217 103 A C 0.796 178.845 177.584 0.775 0.000 1.216 103 A CA -0.182 52.220 52.037 0.608 0.000 0.864 103 A CB -0.015 19.325 19.000 0.567 0.000 0.902 103 A HN 0.411 nan 8.150 nan 0.000 0.499 104 S N 0.590 116.595 115.700 0.509 0.000 2.558 104 S HA 0.343 4.814 4.470 0.002 0.000 0.291 104 S C 0.217 174.910 174.600 0.154 0.000 1.306 104 S CA 0.373 58.773 58.200 0.333 0.000 1.056 104 S CB 0.130 63.474 63.200 0.239 0.000 0.836 104 S HN 0.590 nan 8.310 nan 0.000 0.504 105 I N -0.394 119.975 120.570 -0.335 0.000 2.693 105 I HA 0.620 4.791 4.170 0.002 0.000 0.303 105 I C -0.828 175.091 176.117 -0.329 0.000 1.025 105 I CA -1.181 59.808 61.300 -0.517 0.000 1.086 105 I CB 1.602 38.924 38.000 -1.130 0.000 1.268 105 I HN 0.246 nan 8.210 nan 0.000 0.440 106 N N 3.707 122.292 118.700 -0.192 0.000 2.438 106 N HA 0.469 5.210 4.740 0.002 0.000 0.282 106 N C -0.951 174.438 175.510 -0.201 0.000 1.037 106 N CA -0.486 52.496 53.050 -0.114 0.000 0.942 106 N CB 2.367 40.868 38.487 0.023 0.000 1.136 106 N HN 0.468 nan 8.380 nan 0.000 0.481 107 V N 1.555 121.345 119.914 -0.207 0.000 2.326 107 V HA 0.332 4.453 4.120 0.002 0.000 0.281 107 V C 0.611 176.650 176.094 -0.090 0.000 1.015 107 V CA -0.779 61.413 62.300 -0.181 0.000 0.823 107 V CB 0.842 32.517 31.823 -0.247 0.000 1.009 107 V HN 0.790 nan 8.190 nan 0.000 0.436 108 T N 1.285 115.819 114.554 -0.034 0.000 2.902 108 T HA 0.374 4.725 4.350 0.002 0.000 0.280 108 T C 0.391 175.092 174.700 0.001 0.000 0.992 108 T CA -0.570 61.532 62.100 0.003 0.000 1.015 108 T CB 0.779 69.680 68.868 0.055 0.000 1.044 108 T HN 0.689 nan 8.240 nan 0.000 0.520 109 N N 0.522 119.223 118.700 0.003 0.000 2.696 109 N HA -0.139 4.602 4.740 0.002 0.000 0.256 109 N C -0.586 174.927 175.510 0.004 0.000 1.031 109 N CA 0.193 53.246 53.050 0.005 0.000 0.730 109 N CB -1.525 36.970 38.487 0.013 0.000 0.894 109 N HN 0.689 nan 8.380 nan 0.000 0.544 110 L N 0.816 122.037 121.223 -0.004 0.000 2.559 110 L HA -0.072 4.269 4.340 0.002 0.000 0.274 110 L C 1.247 178.126 176.870 0.014 0.000 1.205 110 L CA 0.815 55.656 54.840 0.001 0.000 0.907 110 L CB 0.183 42.235 42.059 -0.013 0.000 1.153 110 L HN 0.152 nan 8.230 nan 0.000 0.490 111 Q N 2.597 122.415 119.800 0.029 0.000 2.226 111 Q HA 0.285 4.626 4.340 0.002 0.000 0.256 111 Q C 0.897 176.923 176.000 0.043 0.000 0.962 111 Q CA -0.797 55.026 55.803 0.033 0.000 0.887 111 Q CB 2.097 30.858 28.738 0.038 0.000 1.282 111 Q HN 0.589 nan 8.270 nan 0.000 0.449 112 L N 0.797 122.042 121.223 0.037 0.000 2.129 112 L HA -0.247 4.094 4.340 0.002 0.000 0.212 112 L C 2.230 179.134 176.870 0.057 0.000 1.087 112 L CA 1.701 56.566 54.840 0.042 0.000 0.757 112 L CB -0.404 41.674 42.059 0.032 0.000 0.896 112 L HN 0.779 nan 8.230 nan 0.000 0.434 113 S N -1.706 114.029 115.700 0.058 0.000 2.507 113 S HA -0.146 4.325 4.470 0.002 0.000 0.235 113 S C 1.247 175.915 174.600 0.112 0.000 0.988 113 S CA 0.955 59.199 58.200 0.073 0.000 0.944 113 S CB -0.310 62.926 63.200 0.060 0.000 0.762 113 S HN 0.411 nan 8.310 nan 0.000 0.526 114 D N 1.181 121.657 120.400 0.127 0.000 2.355 114 D HA 0.233 4.874 4.640 0.002 0.000 0.218 114 D C 0.484 176.929 176.300 0.242 0.000 1.004 114 D CA 0.023 54.143 54.000 0.199 0.000 0.880 114 D CB -0.168 40.740 40.800 0.181 0.000 0.911 114 D HN 0.481 nan 8.370 nan 0.000 0.528 115 I N 1.088 121.754 120.570 0.160 0.000 2.752 115 I HA 0.178 4.349 4.170 0.002 0.000 0.289 115 I C 1.280 177.491 176.117 0.156 0.000 1.197 115 I CA 0.658 62.051 61.300 0.155 0.000 1.432 115 I CB 0.449 38.507 38.000 0.096 0.000 1.359 115 I HN -0.008 nan 8.210 nan 0.000 0.571 116 G N 3.995 112.915 108.800 0.200 0.000 2.317 116 G HA2 0.209 4.170 3.960 0.002 0.000 0.293 116 G HA3 0.209 4.170 3.960 0.002 0.000 0.293 116 G C -1.256 173.746 174.900 0.170 0.000 1.287 116 G CA -0.746 44.414 45.100 0.101 0.000 0.850 116 G HN 0.385 nan 8.290 nan 0.000 0.515 117 T N 0.900 115.479 114.554 0.041 0.000 2.767 117 T HA 0.583 4.934 4.350 0.002 0.000 0.284 117 T C -1.260 173.463 174.700 0.038 0.000 0.973 117 T CA 0.113 62.285 62.100 0.120 0.000 0.996 117 T CB 0.772 69.670 68.868 0.050 0.000 0.927 117 T HN 0.331 nan 8.240 nan 0.000 0.456 118 Y N 2.190 122.600 120.300 0.183 0.000 2.331 118 Y HA 0.444 4.995 4.550 0.001 0.000 0.338 118 Y C 0.534 176.638 175.900 0.340 0.000 0.992 118 Y CA -0.912 57.347 58.100 0.265 0.000 1.121 118 Y CB 1.370 40.011 38.460 0.302 0.000 1.184 118 Y HN 0.521 nan 8.280 nan 0.000 0.469 119 Q N 2.734 122.700 119.800 0.277 0.000 2.322 119 Q HA 0.465 4.806 4.340 0.002 0.000 0.265 119 Q C -1.336 174.497 176.000 -0.278 0.000 0.985 119 Q CA -0.667 55.166 55.803 0.049 0.000 0.849 119 Q CB 1.439 30.151 28.738 -0.043 0.000 1.274 119 Q HN 0.877 nan 8.270 nan 0.000 0.449 120 c N 5.351 123.525 118.600 -0.710 0.000 2.265 120 c HA 0.480 5.051 4.570 0.002 0.000 0.332 120 c C -0.768 172.977 174.090 -0.576 0.000 1.248 120 c CA -0.350 55.201 56.329 -1.296 0.000 1.727 120 c CB -0.646 40.985 42.510 -1.465 0.000 2.348 120 c HN 0.735 nan 8.230 nan 0.000 0.519 121 K N 5.456 125.586 120.400 -0.449 0.000 2.394 121 K HA 0.612 4.933 4.320 0.002 0.000 0.260 121 K C -1.124 175.342 176.600 -0.223 0.000 0.967 121 K CA -0.490 55.642 56.287 -0.258 0.000 0.855 121 K CB 1.898 34.291 32.500 -0.178 0.000 1.101 121 K HN 0.493 nan 8.250 nan 0.000 0.433 122 V N 3.257 123.036 119.914 -0.226 0.000 2.459 122 V HA 0.409 4.530 4.120 0.002 0.000 0.295 122 V C -0.298 175.659 176.094 -0.229 0.000 1.029 122 V CA -0.763 61.367 62.300 -0.283 0.000 0.874 122 V CB 1.550 33.102 31.823 -0.451 0.000 0.985 122 V HN 0.667 nan 8.190 nan 0.000 0.438 123 K N 3.931 124.211 120.400 -0.200 0.000 2.482 123 K HA 0.602 4.923 4.320 0.002 0.000 0.251 123 K C -1.228 175.300 176.600 -0.121 0.000 0.936 123 K CA -0.796 55.409 56.287 -0.135 0.000 0.791 123 K CB 1.853 34.302 32.500 -0.085 0.000 1.213 123 K HN 0.660 nan 8.250 nan 0.000 0.428 124 K N 3.210 123.555 120.400 -0.093 0.000 2.764 124 K HA 0.315 4.636 4.320 0.002 0.000 0.239 124 K C -1.109 175.475 176.600 -0.027 0.000 1.048 124 K CA -0.430 55.828 56.287 -0.048 0.000 1.057 124 K CB 1.299 33.776 32.500 -0.038 0.000 1.251 124 K HN 0.749 nan 8.250 nan 0.000 0.524 125 A N 3.960 126.768 122.820 -0.020 0.000 2.565 125 A HA 0.137 4.458 4.320 0.002 0.000 0.237 125 A C -1.547 176.032 177.584 -0.008 0.000 1.053 125 A CA -0.638 51.389 52.037 -0.017 0.000 0.755 125 A CB -0.053 18.939 19.000 -0.013 0.000 0.980 125 A HN 0.618 nan 8.150 nan 0.000 0.506 126 P HA 0.042 nan 4.420 nan 0.000 0.245 126 P C 0.765 178.052 177.300 -0.022 0.000 1.212 126 P CA 0.813 63.904 63.100 -0.014 0.000 0.774 126 P CB -0.088 31.606 31.700 -0.010 0.000 0.999 127 G N 0.998 109.784 108.800 -0.023 0.000 2.380 127 G HA2 0.431 4.392 3.960 0.002 0.000 0.262 127 G HA3 0.431 4.392 3.960 0.002 0.000 0.262 127 G C -0.346 174.521 174.900 -0.054 0.000 1.243 127 G CA -0.117 44.964 45.100 -0.031 0.000 0.865 127 G HN 0.129 nan 8.290 nan 0.000 0.513 128 V N -0.298 119.582 119.914 -0.056 0.000 2.760 128 V HA 0.946 5.066 4.120 0.002 0.000 0.309 128 V C -0.237 175.811 176.094 -0.076 0.000 1.077 128 V CA -0.803 61.452 62.300 -0.075 0.000 0.910 128 V CB 1.339 33.123 31.823 -0.064 0.000 1.008 128 V HN 1.553 nan 8.190 nan 0.000 0.424 129 A N 3.639 126.399 122.820 -0.100 0.000 2.520 129 A HA 0.906 5.227 4.320 0.002 0.000 0.298 129 A C -0.925 176.587 177.584 -0.120 0.000 1.051 129 A CA -0.797 51.185 52.037 -0.092 0.000 0.690 129 A CB 1.652 20.609 19.000 -0.072 0.000 1.281 129 A HN 1.030 nan 8.150 nan 0.000 0.402 130 N N 0.363 118.994 118.700 -0.115 0.000 2.321 130 N HA 0.709 5.450 4.740 0.002 0.000 0.290 130 N C -1.189 174.229 175.510 -0.154 0.000 1.212 130 N CA -0.921 52.041 53.050 -0.146 0.000 0.767 130 N CB 2.365 40.775 38.487 -0.129 0.000 1.494 130 N HN 0.738 nan 8.380 nan 0.000 0.479 131 K N 0.359 120.640 120.400 -0.198 0.000 2.542 131 K HA 0.427 4.748 4.320 0.002 0.000 0.259 131 K C -1.769 174.649 176.600 -0.303 0.000 0.932 131 K CA -0.885 55.247 56.287 -0.259 0.000 0.820 131 K CB 1.939 34.277 32.500 -0.271 0.000 1.345 131 K HN 0.316 nan 8.250 nan 0.000 0.432 132 K N 2.103 122.280 120.400 -0.372 0.000 2.208 132 K HA 0.523 4.844 4.320 0.002 0.000 0.247 132 K C -1.265 175.047 176.600 -0.481 0.000 0.953 132 K CA -0.822 55.327 56.287 -0.230 0.000 0.837 132 K CB 1.220 33.658 32.500 -0.104 0.000 1.131 132 K HN 0.390 nan 8.250 nan 0.000 0.431 133 F N 1.377 121.396 119.950 0.115 0.000 2.556 133 F HA 0.347 4.875 4.527 0.001 0.000 0.314 133 F C -0.714 175.174 175.800 0.146 0.000 1.106 133 F CA -1.119 56.954 58.000 0.121 0.000 0.911 133 F CB 1.158 40.249 39.000 0.152 0.000 1.190 133 F HN 0.064 nan 8.300 nan 0.000 0.448 134 L N 4.255 125.634 121.223 0.260 0.000 2.276 134 L HA 0.441 4.782 4.340 0.002 0.000 0.286 134 L C -0.707 176.274 176.870 0.185 0.000 1.024 134 L CA -0.509 54.451 54.840 0.200 0.000 0.826 134 L CB 0.913 43.039 42.059 0.112 0.000 1.211 134 L HN 0.444 nan 8.230 nan 0.000 0.422 135 L N 4.308 125.658 121.223 0.212 0.000 2.275 135 L HA 0.687 5.028 4.340 0.002 0.000 0.288 135 L C 0.188 177.121 176.870 0.104 0.000 1.046 135 L CA 0.225 55.130 54.840 0.108 0.000 0.805 135 L CB 1.239 43.308 42.059 0.017 0.000 1.193 135 L HN 0.750 nan 8.230 nan 0.000 0.426 136 T N 2.199 116.790 114.554 0.062 0.000 2.856 136 T HA 0.735 5.086 4.350 0.002 0.000 0.283 136 T C -0.563 174.156 174.700 0.033 0.000 1.008 136 T CA -0.808 61.325 62.100 0.054 0.000 0.997 136 T CB 1.638 70.534 68.868 0.047 0.000 0.992 136 T HN 0.296 nan 8.240 nan 0.000 0.454 137 V N 3.657 123.592 119.914 0.034 0.000 2.409 137 V HA 0.412 4.533 4.120 0.002 0.000 0.291 137 V C -0.090 176.015 176.094 0.019 0.000 1.020 137 V CA -0.880 61.433 62.300 0.022 0.000 0.848 137 V CB 1.086 32.925 31.823 0.027 0.000 0.990 137 V HN 0.801 nan 8.190 nan 0.000 0.430 138 L N 5.565 126.795 121.223 0.011 0.000 2.357 138 L HA 0.768 5.109 4.340 0.002 0.000 0.273 138 L C -0.161 176.711 176.870 0.003 0.000 1.080 138 L CA -0.754 54.090 54.840 0.007 0.000 0.803 138 L CB 1.731 43.791 42.059 0.002 0.000 1.174 138 L HN 0.596 nan 8.230 nan 0.000 0.443 139 V N -0.552 119.363 119.914 0.001 0.000 2.789 139 V HA 0.495 4.616 4.120 0.002 0.000 0.311 139 V C -0.361 175.726 176.094 -0.012 0.000 1.073 139 V CA -1.141 61.157 62.300 -0.003 0.000 0.921 139 V CB 1.560 33.385 31.823 0.002 0.000 1.009 139 V HN 0.810 nan 8.190 nan 0.000 0.426 140 K N 3.138 123.528 120.400 -0.018 0.000 2.276 140 K HA 0.454 4.775 4.320 0.002 0.000 0.259 140 K C -2.580 174.001 176.600 -0.032 0.000 1.001 140 K CA -1.175 55.094 56.287 -0.030 0.000 0.927 140 K CB -0.092 32.390 32.500 -0.030 0.000 0.969 140 K HN 0.509 nan 8.250 nan 0.000 0.490 141 P HA -0.002 nan 4.420 nan 0.000 0.271 141 P C -0.989 176.292 177.300 -0.032 0.000 1.216 141 P CA -0.079 62.991 63.100 -0.050 0.000 0.771 141 P CB 1.140 32.780 31.700 -0.099 0.000 0.864 142 S N 0.477 116.169 115.700 -0.012 0.000 2.656 142 S HA 0.638 5.109 4.470 0.002 0.000 0.273 142 S C 0.494 175.100 174.600 0.010 0.000 1.168 142 S CA -0.185 58.012 58.200 -0.005 0.000 0.817 142 S CB 0.951 64.149 63.200 -0.004 0.000 1.146 142 S HN 0.794 nan 8.310 nan 0.000 0.475 143 G N 0.923 109.729 108.800 0.011 0.000 2.258 143 G HA2 -0.211 3.749 3.960 0.002 0.000 0.274 143 G HA3 -0.211 3.749 3.960 0.002 0.000 0.274 143 G C 0.101 175.022 174.900 0.035 0.000 1.021 143 G CA 0.380 45.492 45.100 0.020 0.000 0.798 143 G HN 1.211 nan 8.290 nan 0.000 0.507 144 T N 0.622 115.197 114.554 0.035 0.000 2.834 144 T HA 0.439 4.790 4.350 0.002 0.000 0.298 144 T C 0.798 175.547 174.700 0.081 0.000 0.966 144 T CA 0.089 62.224 62.100 0.058 0.000 1.141 144 T CB 0.916 69.803 68.868 0.033 0.000 0.905 144 T HN 0.431 nan 8.240 nan 0.000 0.535 145 R N 1.779 122.360 120.500 0.135 0.000 2.393 145 R HA 0.472 4.813 4.340 0.002 0.000 0.310 145 R C -0.873 175.608 176.300 0.303 0.000 0.968 145 R CA -0.605 55.612 56.100 0.194 0.000 0.867 145 R CB 1.066 31.474 30.300 0.180 0.000 1.124 145 R HN 0.573 nan 8.270 nan 0.000 0.450 146 c N 4.922 123.689 118.600 0.278 0.000 2.281 146 c HA 0.653 5.224 4.570 0.002 0.000 0.325 146 c C -0.821 173.513 174.090 0.407 0.000 1.282 146 c CA -0.582 55.920 56.329 0.288 0.000 1.640 146 c CB -0.748 41.889 42.510 0.212 0.000 2.288 146 c HN 0.787 nan 8.230 nan 0.000 0.507 147 F N 1.638 121.682 119.950 0.157 0.000 2.693 147 F HA 0.722 5.250 4.527 0.001 0.000 0.309 147 F C -1.208 174.632 175.800 0.068 0.000 1.129 147 F CA -1.319 56.738 58.000 0.096 0.000 0.948 147 F CB 0.478 39.513 39.000 0.059 0.000 1.315 147 F HN 0.142 nan 8.300 nan 0.000 0.447 148 V N 1.848 121.826 119.914 0.107 0.000 2.406 148 V HA 0.246 4.367 4.120 0.002 0.000 0.272 148 V C -0.815 175.328 176.094 0.081 0.000 1.043 148 V CA -0.119 62.166 62.300 -0.024 0.000 0.915 148 V CB 1.039 32.799 31.823 -0.105 0.000 0.988 148 V HN 0.756 nan 8.190 nan 0.000 0.466 149 D N 4.208 124.622 120.400 0.022 0.000 2.456 149 D HA 0.589 5.230 4.640 0.002 0.000 0.219 149 D C 0.238 176.595 176.300 0.094 0.000 1.126 149 D CA 0.954 55.021 54.000 0.110 0.000 0.890 149 D CB 0.444 41.301 40.800 0.096 0.000 1.025 149 D HN 0.909 nan 8.370 nan 0.000 0.511 150 G N 1.244 110.086 108.800 0.069 0.000 2.351 150 G HA2 0.104 4.065 3.960 0.002 0.000 0.353 150 G HA3 0.104 4.065 3.960 0.002 0.000 0.353 150 G C -0.917 173.972 174.900 -0.018 0.000 1.358 150 G CA -0.924 44.225 45.100 0.083 0.000 0.995 150 G HN 0.243 nan 8.290 nan 0.000 0.611 151 S N 0.047 115.762 115.700 0.025 0.000 2.528 151 S HA 0.360 4.831 4.470 0.002 0.000 0.277 151 S C 0.432 174.940 174.600 -0.153 0.000 1.297 151 S CA -0.130 58.047 58.200 -0.038 0.000 1.052 151 S CB 0.820 64.039 63.200 0.031 0.000 0.917 151 S HN 0.434 nan 8.310 nan 0.000 0.492 152 E N 3.048 123.060 120.200 -0.313 0.000 1.979 152 E HA 0.140 4.491 4.350 0.002 0.000 0.285 152 E C -0.389 176.165 176.600 -0.077 0.000 1.188 152 E CA 0.050 56.150 56.400 -0.500 0.000 1.214 152 E CB 0.252 29.689 29.700 -0.439 0.000 1.210 152 E HN 0.546 nan 8.360 nan 0.000 0.477 153 E N 1.174 121.452 120.200 0.131 0.000 2.317 153 E HA 0.344 4.695 4.350 0.002 0.000 0.270 153 E C -0.397 176.317 176.600 0.190 0.000 0.885 153 E CA -0.920 55.561 56.400 0.135 0.000 0.760 153 E CB 2.221 31.977 29.700 0.093 0.000 1.227 153 E HN 0.218 nan 8.360 nan 0.000 0.434 154 I N 1.778 122.414 120.570 0.110 0.000 2.683 154 I HA 0.029 4.200 4.170 0.002 0.000 0.286 154 I C 1.401 177.558 176.117 0.067 0.000 1.175 154 I CA 1.336 62.680 61.300 0.073 0.000 1.429 154 I CB 0.167 38.181 38.000 0.024 0.000 1.371 154 I HN 0.975 nan 8.210 nan 0.000 0.569 155 G N 3.929 112.760 108.800 0.052 0.000 2.241 155 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 155 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 155 G C 0.264 175.193 174.900 0.049 0.000 0.998 155 G CA -0.283 44.839 45.100 0.036 0.000 0.621 155 G HN 0.577 nan 8.290 nan 0.000 0.519 156 N N 1.725 120.486 118.700 0.101 0.000 2.444 156 N HA 0.488 5.229 4.740 0.002 0.000 0.255 156 N C -0.712 174.800 175.510 0.003 0.000 1.255 156 N CA 0.040 53.161 53.050 0.118 0.000 0.933 156 N CB 0.540 39.197 38.487 0.285 0.000 1.143 156 N HN 0.224 nan 8.380 nan 0.000 0.453 157 D N 0.624 121.015 120.400 -0.015 0.000 2.193 157 D HA 0.432 5.073 4.640 0.002 0.000 0.244 157 D C -0.480 175.794 176.300 -0.044 0.000 1.064 157 D CA -0.106 53.806 54.000 -0.147 0.000 0.845 157 D CB 0.495 41.238 40.800 -0.095 0.000 1.148 157 D HN 0.355 nan 8.370 nan 0.000 0.464 158 F N -1.225 118.688 119.950 -0.062 0.000 2.869 158 F HA 0.653 5.181 4.527 0.001 0.000 0.325 158 F C -0.890 174.797 175.800 -0.188 0.000 1.184 158 F CA -1.314 56.630 58.000 -0.094 0.000 0.951 158 F CB 1.429 40.393 39.000 -0.060 0.000 1.421 158 F HN -0.156 nan 8.300 nan 0.000 0.501 159 K N 0.919 121.394 120.400 0.125 0.000 2.397 159 K HA 0.621 4.942 4.320 0.002 0.000 0.253 159 K C -1.923 174.555 176.600 -0.203 0.000 0.932 159 K CA -0.732 55.472 56.287 -0.138 0.000 0.795 159 K CB 2.299 34.707 32.500 -0.153 0.000 1.159 159 K HN 0.449 nan 8.250 nan 0.000 0.424 160 L N 3.536 124.503 121.223 -0.426 0.000 2.260 160 L HA 0.360 4.701 4.340 0.002 0.000 0.289 160 L C -0.554 176.078 176.870 -0.396 0.000 1.057 160 L CA 0.038 54.566 54.840 -0.519 0.000 0.811 160 L CB 0.721 42.176 42.059 -1.006 0.000 1.184 160 L HN 0.405 nan 8.230 nan 0.000 0.429 161 K N 2.089 122.265 120.400 -0.373 0.000 2.324 161 K HA 0.553 4.874 4.320 0.002 0.000 0.253 161 K C -1.220 175.322 176.600 -0.095 0.000 0.932 161 K CA -0.379 55.698 56.287 -0.350 0.000 0.799 161 K CB 1.982 33.980 32.500 -0.835 0.000 1.154 161 K HN 0.523 nan 8.250 nan 0.000 0.425 162 c N 3.482 122.125 118.600 0.072 0.000 2.294 162 c HA 0.377 4.948 4.570 0.002 0.000 0.319 162 c C -0.813 173.341 174.090 0.107 0.000 1.164 162 c CA -0.360 55.995 56.329 0.044 0.000 1.497 162 c CB -0.667 41.758 42.510 -0.141 0.000 2.061 162 c HN 0.825 nan 8.230 nan 0.000 0.438 163 E N 6.348 126.668 120.200 0.200 0.000 2.149 163 E HA 0.329 4.680 4.350 0.002 0.000 0.255 163 E C -2.375 174.336 176.600 0.184 0.000 0.888 163 E CA -1.621 54.910 56.400 0.219 0.000 0.742 163 E CB 1.512 31.401 29.700 0.315 0.000 1.164 163 E HN 0.531 nan 8.360 nan 0.000 0.422 164 P HA -0.010 nan 4.420 nan 0.000 0.271 164 P C 0.287 177.640 177.300 0.088 0.000 1.216 164 P CA -0.084 63.082 63.100 0.110 0.000 0.776 164 P CB 1.094 32.849 31.700 0.091 0.000 0.881 165 K N 1.631 122.066 120.400 0.059 0.000 2.076 165 K HA -0.014 4.307 4.320 0.002 0.000 0.204 165 K C 0.398 177.021 176.600 0.038 0.000 1.051 165 K CA 1.160 57.474 56.287 0.044 0.000 0.949 165 K CB 0.333 32.850 32.500 0.029 0.000 0.726 165 K HN 0.512 nan 8.250 nan 0.000 0.443 166 E N -1.308 118.911 120.200 0.030 0.000 2.336 166 E HA 0.499 4.850 4.350 0.002 0.000 0.267 166 E C -1.197 175.414 176.600 0.017 0.000 0.906 166 E CA -0.939 55.475 56.400 0.024 0.000 0.781 166 E CB 2.253 31.961 29.700 0.014 0.000 1.261 166 E HN 0.289 nan 8.360 nan 0.000 0.436 167 G N 0.799 109.608 108.800 0.014 0.000 2.050 167 G HA2 0.074 4.035 3.960 0.002 0.000 0.274 167 G HA3 0.074 4.035 3.960 0.002 0.000 0.274 167 G C -0.888 174.014 174.900 0.003 0.000 1.733 167 G CA -0.832 44.266 45.100 -0.004 0.000 0.905 167 G HN 0.289 nan 8.290 nan 0.000 0.728 168 S N 1.306 117.004 115.700 -0.004 0.000 2.549 168 S HA 0.451 4.922 4.470 0.002 0.000 0.279 168 S C 0.792 175.392 174.600 0.001 0.000 1.321 168 S CA -0.534 57.669 58.200 0.004 0.000 1.054 168 S CB 0.696 63.898 63.200 0.003 0.000 0.899 168 S HN 0.517 nan 8.310 nan 0.000 0.497 169 L N 4.725 125.958 121.223 0.017 0.000 2.452 169 L HA 0.337 4.678 4.340 0.002 0.000 0.267 169 L C -1.575 175.302 176.870 0.012 0.000 1.188 169 L CA -1.552 53.301 54.840 0.021 0.000 0.821 169 L CB -0.971 41.109 42.059 0.036 0.000 1.102 169 L HN 0.431 nan 8.230 nan 0.000 0.470 170 P HA 0.325 nan 4.420 nan 0.000 0.284 170 P C -1.117 176.175 177.300 -0.013 0.000 1.253 170 P CA -0.607 62.502 63.100 0.014 0.000 0.800 170 P CB 1.184 32.894 31.700 0.017 0.000 0.961 171 L N 2.634 123.853 121.223 -0.007 0.000 2.317 171 L HA 0.394 4.735 4.340 0.002 0.000 0.281 171 L C 0.467 177.261 176.870 -0.127 0.000 1.024 171 L CA -0.335 54.434 54.840 -0.119 0.000 0.810 171 L CB 1.224 43.210 42.059 -0.122 0.000 1.240 171 L HN 0.409 nan 8.230 nan 0.000 0.427 172 Q N 2.621 122.265 119.800 -0.260 0.000 2.312 172 Q HA 0.562 4.903 4.340 0.002 0.000 0.263 172 Q C -1.460 174.302 176.000 -0.396 0.000 0.995 172 Q CA -0.423 55.280 55.803 -0.167 0.000 0.853 172 Q CB 2.154 30.840 28.738 -0.087 0.000 1.300 172 Q HN 0.344 nan 8.270 nan 0.000 0.448 173 F N 0.767 120.694 119.950 -0.037 0.000 2.538 173 F HA 0.459 4.986 4.527 0.001 0.000 0.325 173 F C 0.117 175.880 175.800 -0.062 0.000 1.066 173 F CA -0.686 57.262 58.000 -0.086 0.000 0.946 173 F CB 1.838 40.788 39.000 -0.084 0.000 1.199 173 F HN 0.397 nan 8.300 nan 0.000 0.473 174 E N 1.909 122.143 120.200 0.057 0.000 2.367 174 E HA 0.169 4.520 4.350 0.002 0.000 0.292 174 E C -2.037 174.567 176.600 0.007 0.000 0.900 174 E CA -0.496 55.947 56.400 0.071 0.000 0.807 174 E CB 0.918 30.650 29.700 0.053 0.000 1.337 174 E HN 0.582 nan 8.360 nan 0.000 0.394 175 W N 2.829 124.204 121.300 0.125 0.000 2.251 175 W HA 0.326 4.986 4.660 0.000 0.000 0.329 175 W C 0.499 177.115 176.519 0.162 0.000 1.234 175 W CA -0.065 57.365 57.345 0.141 0.000 1.228 175 W CB 0.938 30.470 29.460 0.121 0.000 1.135 175 W HN 0.288 nan 8.180 nan 0.000 0.576 176 Q N 1.619 121.693 119.800 0.456 0.000 2.456 176 Q HA 0.311 4.652 4.340 0.002 0.000 0.284 176 Q C -1.324 174.894 176.000 0.363 0.000 1.061 176 Q CA -1.323 54.676 55.803 0.326 0.000 0.799 176 Q CB 2.411 31.259 28.738 0.183 0.000 1.445 176 Q HN 0.446 nan 8.270 nan 0.000 0.411 177 K N 1.845 122.369 120.400 0.207 0.000 2.240 177 K HA 0.408 4.729 4.320 0.002 0.000 0.271 177 K C 0.485 177.052 176.600 -0.054 0.000 1.018 177 K CA -0.069 56.193 56.287 -0.043 0.000 0.874 177 K CB 0.521 32.926 32.500 -0.158 0.000 1.098 177 K HN 0.525 nan 8.250 nan 0.000 0.458 178 L N 1.935 123.107 121.223 -0.086 0.000 2.253 178 L HA 0.036 4.377 4.340 0.002 0.000 0.205 178 L C 1.002 177.837 176.870 -0.059 0.000 1.078 178 L CA 0.096 54.916 54.840 -0.035 0.000 0.805 178 L CB 0.020 42.079 42.059 0.000 0.000 0.963 178 L HN 0.615 nan 8.230 nan 0.000 0.459 179 S N -0.476 115.157 115.700 -0.112 0.000 2.652 179 S HA 0.285 4.756 4.470 0.002 0.000 0.270 179 S C 0.184 174.734 174.600 -0.083 0.000 1.243 179 S CA -0.258 57.890 58.200 -0.087 0.000 0.999 179 S CB 1.874 65.017 63.200 -0.095 0.000 0.973 179 S HN 0.578 nan 8.310 nan 0.000 0.544 180 D N 1.510 121.879 120.400 -0.050 0.000 3.899 180 D HA -0.403 4.238 4.640 0.002 0.000 0.146 180 D C 1.204 177.483 176.300 -0.035 0.000 0.820 180 D CA 2.098 56.075 54.000 -0.038 0.000 1.056 180 D CB -1.878 38.900 40.800 -0.037 0.000 0.474 180 D HN 1.001 nan 8.370 nan 0.000 0.457 181 S N -0.903 114.775 115.700 -0.036 0.000 2.465 181 S HA -0.236 4.235 4.470 0.002 0.000 0.241 181 S C 1.158 175.743 174.600 -0.025 0.000 1.000 181 S CA 1.732 59.916 58.200 -0.027 0.000 0.964 181 S CB -0.620 62.565 63.200 -0.025 0.000 0.763 181 S HN 0.673 nan 8.310 nan 0.000 0.512 182 Q N 0.210 119.986 119.800 -0.040 0.000 2.480 182 Q HA -0.140 4.201 4.340 0.002 0.000 0.265 182 Q C -0.859 175.139 176.000 -0.004 0.000 1.072 182 Q CA 1.087 56.873 55.803 -0.028 0.000 1.018 182 Q CB -2.503 26.229 28.738 -0.010 0.000 1.433 182 Q HN 0.674 nan 8.270 nan 0.000 0.513 183 T N 0.382 114.930 114.554 -0.010 0.000 2.881 183 T HA 0.512 4.863 4.350 0.002 0.000 0.290 183 T C 0.128 174.841 174.700 0.023 0.000 1.000 183 T CA -0.869 61.239 62.100 0.012 0.000 0.978 183 T CB 1.329 70.196 68.868 -0.001 0.000 0.997 183 T HN 0.065 nan 8.240 nan 0.000 0.443 184 M N 3.309 122.949 119.600 0.067 0.000 2.238 184 M HA 0.243 4.724 4.480 0.002 0.000 0.347 184 M C -2.209 174.031 176.300 -0.101 0.000 1.173 184 M CA -2.446 52.910 55.300 0.093 0.000 1.147 184 M CB -0.325 32.377 32.600 0.170 0.000 1.547 184 M HN 0.232 nan 8.290 nan 0.000 0.455 185 P HA 0.017 nan 4.420 nan 0.000 0.262 185 P C 0.672 177.746 177.300 -0.377 0.000 1.182 185 P CA 0.363 63.099 63.100 -0.607 0.000 0.761 185 P CB 0.194 30.897 31.700 -1.661 0.000 0.795 186 T N 4.960 119.396 114.554 -0.197 0.000 2.653 186 T HA -0.142 4.209 4.350 0.002 0.000 0.268 186 T C -0.783 173.875 174.700 -0.070 0.000 1.035 186 T CA 2.064 64.111 62.100 -0.089 0.000 1.154 186 T CB -1.685 67.156 68.868 -0.045 0.000 0.862 186 T HN 0.529 nan 8.240 nan 0.000 0.441 187 P HA -0.038 nan 4.420 nan 0.000 0.228 187 P C 0.395 177.785 177.300 0.151 0.000 1.151 187 P CA 0.744 63.849 63.100 0.007 0.000 0.770 187 P CB -0.152 31.560 31.700 0.020 0.000 0.786 188 W N -1.519 119.659 121.300 -0.204 0.000 3.177 188 W HA 0.317 4.979 4.660 0.003 0.000 0.309 188 W C 1.609 178.047 176.519 -0.135 0.000 1.224 188 W CA -0.453 56.755 57.345 -0.228 0.000 1.718 188 W CB -1.304 27.961 29.460 -0.325 0.000 1.078 188 W HN -0.069 nan 8.180 nan 0.000 0.618 189 L N 0.695 121.990 121.223 0.119 0.000 2.127 189 L HA -0.208 4.133 4.340 0.002 0.000 0.211 189 L C 2.452 179.363 176.870 0.068 0.000 1.089 189 L CA 1.632 56.523 54.840 0.085 0.000 0.757 189 L CB -0.853 41.236 42.059 0.051 0.000 0.899 189 L HN -0.061 nan 8.230 nan 0.000 0.434 190 A N -0.817 122.031 122.820 0.046 0.000 2.067 190 A HA -0.088 4.233 4.320 0.002 0.000 0.217 190 A C 1.798 179.391 177.584 0.015 0.000 1.156 190 A CA 0.925 52.978 52.037 0.026 0.000 0.683 190 A CB -0.137 18.869 19.000 0.009 0.000 0.808 190 A HN 0.456 nan 8.150 nan 0.000 0.455 191 E N -1.247 118.952 120.200 -0.002 0.000 2.558 191 E HA 0.211 4.562 4.350 0.002 0.000 0.205 191 E C 1.152 177.772 176.600 0.033 0.000 1.006 191 E CA -0.303 56.074 56.400 -0.037 0.000 0.961 191 E CB 0.163 29.766 29.700 -0.162 0.000 1.044 191 E HN 0.630 nan 8.360 nan 0.000 0.465 192 M N 0.811 120.476 119.600 0.109 0.000 2.296 192 M HA -0.085 4.395 4.480 0.002 0.000 0.265 192 M C 1.648 178.139 176.300 0.317 0.000 1.064 192 M CA 1.398 56.834 55.300 0.228 0.000 1.109 192 M CB 0.224 32.936 32.600 0.188 0.000 1.396 192 M HN -0.004 nan 8.290 nan 0.000 0.430 193 T N -2.727 111.956 114.554 0.214 0.000 3.243 193 T HA 0.246 4.597 4.350 0.002 0.000 0.264 193 T C 0.237 175.060 174.700 0.204 0.000 1.000 193 T CA -0.217 62.008 62.100 0.209 0.000 0.901 193 T CB -0.145 68.809 68.868 0.143 0.000 1.083 193 T HN 0.216 nan 8.240 nan 0.000 0.559 194 S N 1.620 117.435 115.700 0.191 0.000 2.532 194 S HA 0.558 5.029 4.470 0.002 0.000 0.301 194 S C -1.991 172.609 174.600 0.000 0.000 1.083 194 S CA -1.780 56.443 58.200 0.038 0.000 1.025 194 S CB 2.178 65.366 63.200 -0.019 0.000 1.056 194 S HN -0.014 nan 8.310 nan 0.000 0.494 195 P HA 0.062 nan 4.420 nan 0.000 0.223 195 P C -0.075 177.182 177.300 -0.072 0.000 1.151 195 P CA 0.562 63.274 63.100 -0.646 0.000 0.787 195 P CB -0.027 30.963 31.700 -1.182 0.000 0.788 196 V N 1.417 121.258 119.914 -0.122 0.000 2.540 196 V HA 0.344 4.465 4.120 0.002 0.000 0.302 196 V C 0.259 176.177 176.094 -0.294 0.000 1.035 196 V CA -0.764 61.428 62.300 -0.180 0.000 0.873 196 V CB 2.399 34.105 31.823 -0.195 0.000 0.992 196 V HN -0.139 nan 8.190 nan 0.000 0.428 197 I N 2.998 123.253 120.570 -0.526 0.000 2.355 197 I HA 0.341 4.512 4.170 0.002 0.000 0.288 197 I C 0.112 175.818 176.117 -0.686 0.000 0.999 197 I CA -0.135 60.722 61.300 -0.739 0.000 1.163 197 I CB 1.834 39.090 38.000 -1.241 0.000 1.316 197 I HN 0.510 nan 8.210 nan 0.000 0.454 198 S N 5.693 121.071 115.700 -0.537 0.000 2.464 198 S HA 0.268 4.739 4.470 0.002 0.000 0.313 198 S C 0.068 174.369 174.600 -0.498 0.000 1.078 198 S CA -0.530 57.413 58.200 -0.429 0.000 1.096 198 S CB 0.498 63.535 63.200 -0.272 0.000 1.032 198 S HN 0.308 nan 8.310 nan 0.000 0.498 199 V N 5.352 124.887 119.914 -0.632 0.000 2.508 199 V HA 0.241 4.362 4.120 0.002 0.000 0.281 199 V C 0.293 176.141 176.094 -0.410 0.000 1.041 199 V CA -0.227 61.695 62.300 -0.629 0.000 1.016 199 V CB 0.437 31.677 31.823 -0.972 0.000 0.984 199 V HN 0.538 nan 8.190 nan 0.000 0.478 200 K N 3.919 124.212 120.400 -0.179 0.000 2.221 200 K HA 0.354 4.675 4.320 0.002 0.000 0.258 200 K C 0.181 176.780 176.600 -0.003 0.000 0.944 200 K CA -0.951 55.276 56.287 -0.099 0.000 0.823 200 K CB 1.057 33.524 32.500 -0.055 0.000 1.113 200 K HN 0.631 nan 8.250 nan 0.000 0.431 201 N N 1.124 119.809 118.700 -0.024 0.000 2.667 201 N HA -0.228 4.513 4.740 0.002 0.000 0.263 201 N C -1.088 174.448 175.510 0.044 0.000 1.038 201 N CA 0.742 53.799 53.050 0.013 0.000 0.749 201 N CB -0.730 37.769 38.487 0.020 0.000 0.892 201 N HN 0.765 nan 8.380 nan 0.000 0.546 202 A N 0.940 123.784 122.820 0.040 0.000 2.524 202 A HA 0.382 4.703 4.320 0.002 0.000 0.250 202 A C 0.808 178.342 177.584 -0.083 0.000 1.078 202 A CA 0.565 52.672 52.037 0.116 0.000 0.761 202 A CB 0.360 19.491 19.000 0.218 0.000 1.012 202 A HN 0.630 nan 8.150 nan 0.000 0.500 203 S N 1.342 116.697 115.700 -0.574 0.000 2.610 203 S HA 0.312 4.783 4.470 0.002 0.000 0.273 203 S C 1.639 176.047 174.600 -0.320 0.000 1.274 203 S CA -0.047 57.800 58.200 -0.588 0.000 1.023 203 S CB 0.682 63.309 63.200 -0.956 0.000 0.962 203 S HN 1.340 nan 8.310 nan 0.000 0.523 204 S N 2.950 118.557 115.700 -0.155 0.000 2.419 204 S HA -0.131 4.340 4.470 0.002 0.000 0.235 204 S C 1.243 175.819 174.600 -0.040 0.000 1.019 204 S CA 1.246 59.419 58.200 -0.045 0.000 0.982 204 S CB -0.640 62.543 63.200 -0.028 0.000 0.789 204 S HN 0.854 nan 8.310 nan 0.000 0.490 205 E N 0.139 120.260 120.200 -0.133 0.000 2.265 205 E HA -0.104 4.247 4.350 0.002 0.000 0.196 205 E C 1.206 177.847 176.600 0.069 0.000 0.996 205 E CA 0.935 57.296 56.400 -0.066 0.000 0.832 205 E CB -0.286 29.348 29.700 -0.111 0.000 0.756 205 E HN 0.648 nan 8.360 nan 0.000 0.491 206 Y N 1.284 121.580 120.300 -0.006 0.000 2.497 206 Y HA 0.009 4.560 4.550 0.002 0.000 0.292 206 Y C 1.284 177.310 175.900 0.211 0.000 1.137 206 Y CA -0.255 57.836 58.100 -0.015 0.000 1.285 206 Y CB -0.689 37.806 38.460 0.059 0.000 0.991 206 Y HN -0.205 nan 8.280 nan 0.000 0.556 207 S N -0.158 115.733 115.700 0.319 0.000 2.566 207 S HA 0.401 4.872 4.470 0.002 0.000 0.280 207 S C 0.846 175.585 174.600 0.233 0.000 1.343 207 S CA 0.632 59.001 58.200 0.282 0.000 1.036 207 S CB 0.446 63.739 63.200 0.155 0.000 0.866 207 S HN 0.658 nan 8.310 nan 0.000 0.526 208 G N 0.729 109.653 108.800 0.208 0.000 2.369 208 G HA2 0.281 4.242 3.960 0.002 0.000 0.293 208 G HA3 0.281 4.242 3.960 0.002 0.000 0.293 208 G C -1.287 173.616 174.900 0.005 0.000 1.301 208 G CA -0.933 44.166 45.100 -0.002 0.000 0.913 208 G HN 0.657 nan 8.290 nan 0.000 0.540 209 T N 0.912 115.374 114.554 -0.154 0.000 2.771 209 T HA 0.662 5.012 4.350 0.002 0.000 0.281 209 T C -1.222 173.397 174.700 -0.136 0.000 0.982 209 T CA 0.156 62.243 62.100 -0.022 0.000 0.978 209 T CB 0.665 69.536 68.868 0.005 0.000 0.930 209 T HN 0.396 nan 8.240 nan 0.000 0.447 210 Y N 0.831 121.256 120.300 0.208 0.000 2.446 210 Y HA 0.571 5.123 4.550 0.002 0.000 0.345 210 Y C 0.483 176.566 175.900 0.306 0.000 0.984 210 Y CA -0.871 57.404 58.100 0.292 0.000 1.058 210 Y CB 2.119 40.808 38.460 0.381 0.000 1.220 210 Y HN 0.490 nan 8.280 nan 0.000 0.455 211 S N 1.687 117.640 115.700 0.422 0.000 2.454 211 S HA 0.487 4.958 4.470 0.002 0.000 0.306 211 S C -1.176 173.474 174.600 0.084 0.000 1.100 211 S CA -0.535 57.792 58.200 0.213 0.000 1.087 211 S CB 0.526 63.800 63.200 0.123 0.000 1.019 211 S HN 0.806 nan 8.310 nan 0.000 0.480 212 c N 5.143 123.600 118.600 -0.240 0.000 2.281 212 c HA 0.746 5.317 4.570 0.002 0.000 0.323 212 c C 0.063 173.969 174.090 -0.306 0.000 1.270 212 c CA -0.224 55.718 56.329 -0.645 0.000 1.559 212 c CB -0.477 41.281 42.510 -1.254 0.000 2.239 212 c HN 0.872 nan 8.230 nan 0.000 0.488 213 T N 5.272 119.688 114.554 -0.230 0.000 2.771 213 T HA 0.485 4.836 4.350 0.002 0.000 0.281 213 T C -0.529 174.048 174.700 -0.204 0.000 0.982 213 T CA -0.217 61.789 62.100 -0.156 0.000 0.978 213 T CB 1.327 70.139 68.868 -0.093 0.000 0.930 213 T HN 0.708 nan 8.240 nan 0.000 0.447 214 V N 5.266 125.032 119.914 -0.246 0.000 2.495 214 V HA 0.722 4.842 4.120 0.002 0.000 0.298 214 V C -1.018 174.885 176.094 -0.320 0.000 1.031 214 V CA -0.528 61.506 62.300 -0.443 0.000 0.871 214 V CB 1.578 33.074 31.823 -0.545 0.000 0.988 214 V HN 0.999 nan 8.190 nan 0.000 0.432 215 Q N 4.642 124.242 119.800 -0.333 0.000 2.456 215 Q HA 0.666 5.007 4.340 0.002 0.000 0.284 215 Q C -1.539 174.346 176.000 -0.191 0.000 1.061 215 Q CA -0.967 54.711 55.803 -0.208 0.000 0.799 215 Q CB 2.685 31.341 28.738 -0.137 0.000 1.445 215 Q HN 0.806 nan 8.270 nan 0.000 0.411 216 N N -0.505 118.120 118.700 -0.125 0.000 3.229 216 N HA 0.284 5.025 4.740 0.002 0.000 0.315 216 N C -0.035 175.440 175.510 -0.057 0.000 1.520 216 N CA -0.884 52.114 53.050 -0.086 0.000 0.769 216 N CB 0.606 39.049 38.487 -0.073 0.000 1.766 216 N HN 0.780 nan 8.380 nan 0.000 0.618 217 R N -0.686 119.791 120.500 -0.038 0.000 2.316 217 R HA 0.157 4.498 4.340 0.002 0.000 0.202 217 R C 0.167 176.453 176.300 -0.024 0.000 1.029 217 R CA 0.698 56.782 56.100 -0.027 0.000 1.018 217 R CB -0.590 29.700 30.300 -0.016 0.000 0.888 217 R HN 0.280 nan 8.270 nan 0.000 0.471 218 V N 0.049 119.946 119.914 -0.028 0.000 2.500 218 V HA 0.251 4.372 4.120 0.002 0.000 0.243 218 V C 1.252 177.329 176.094 -0.029 0.000 1.039 218 V CA 1.302 63.588 62.300 -0.024 0.000 1.053 218 V CB 0.230 32.040 31.823 -0.021 0.000 0.695 218 V HN 0.655 nan 8.190 nan 0.000 0.463 219 G N -1.468 107.309 108.800 -0.039 0.000 2.427 219 G HA2 0.519 4.480 3.960 0.002 0.000 0.306 219 G HA3 0.519 4.480 3.960 0.002 0.000 0.306 219 G C -1.494 173.369 174.900 -0.061 0.000 1.280 219 G CA 0.016 45.090 45.100 -0.043 0.000 0.837 219 G HN 0.035 nan 8.290 nan 0.000 0.482 220 S N -0.585 115.080 115.700 -0.059 0.000 2.564 220 S HA 0.743 5.214 4.470 0.002 0.000 0.274 220 S C -1.762 172.798 174.600 -0.067 0.000 1.124 220 S CA -0.521 57.634 58.200 -0.075 0.000 0.869 220 S CB 2.345 65.506 63.200 -0.064 0.000 1.105 220 S HN 0.766 nan 8.310 nan 0.000 0.472 221 D N 0.685 121.034 120.400 -0.084 0.000 2.570 221 D HA 0.489 5.130 4.640 0.002 0.000 0.244 221 D C -1.411 174.844 176.300 -0.075 0.000 1.178 221 D CA -0.267 53.694 54.000 -0.065 0.000 0.881 221 D CB 1.746 42.514 40.800 -0.054 0.000 1.453 221 D HN 0.382 nan 8.370 nan 0.000 0.447 222 Q N 0.570 120.340 119.800 -0.051 0.000 2.340 222 Q HA 0.621 4.962 4.340 0.002 0.000 0.276 222 Q C -1.317 174.667 176.000 -0.027 0.000 1.048 222 Q CA -0.692 55.080 55.803 -0.052 0.000 0.832 222 Q CB 1.667 30.383 28.738 -0.037 0.000 1.373 222 Q HN 0.809 nan 8.270 nan 0.000 0.409 223 c N 0.682 119.262 118.600 -0.034 0.000 3.259 223 c HA 0.954 5.525 4.570 0.002 0.000 0.328 223 c C -0.742 173.371 174.090 0.038 0.000 1.425 223 c CA -0.885 55.451 56.329 0.012 0.000 1.465 223 c CB 1.457 43.989 42.510 0.037 0.000 1.890 223 c HN 1.000 nan 8.230 nan 0.000 0.450 224 M N 2.042 121.699 119.600 0.095 0.000 2.470 224 M HA 0.748 5.229 4.480 0.002 0.000 0.285 224 M C -1.712 174.703 176.300 0.191 0.000 1.213 224 M CA -0.558 54.830 55.300 0.146 0.000 0.901 224 M CB 2.059 34.723 32.600 0.107 0.000 1.718 224 M HN 1.023 nan 8.290 nan 0.000 0.469 225 L N 0.887 122.265 121.223 0.259 0.000 2.415 225 L HA 0.721 5.062 4.340 0.002 0.000 0.256 225 L C -1.877 175.141 176.870 0.247 0.000 1.010 225 L CA -0.888 54.098 54.840 0.242 0.000 0.826 225 L CB 2.400 44.618 42.059 0.264 0.000 1.405 225 L HN 0.884 nan 8.230 nan 0.000 0.410 226 R N 2.301 122.913 120.500 0.188 0.000 2.343 226 R HA 0.580 4.921 4.340 0.002 0.000 0.320 226 R C -1.538 174.864 176.300 0.171 0.000 0.956 226 R CA -0.740 55.465 56.100 0.174 0.000 0.836 226 R CB 1.749 32.115 30.300 0.111 0.000 1.151 226 R HN 0.677 nan 8.270 nan 0.000 0.450 227 L N 4.202 125.570 121.223 0.242 0.000 2.272 227 L HA 0.349 4.690 4.340 0.002 0.000 0.289 227 L C -1.111 175.858 176.870 0.165 0.000 1.032 227 L CA -0.080 54.883 54.840 0.205 0.000 0.810 227 L CB 1.448 43.719 42.059 0.353 0.000 1.205 227 L HN 0.517 nan 8.230 nan 0.000 0.422 228 D N 4.113 124.560 120.400 0.078 0.000 2.438 228 D HA 0.268 4.909 4.640 0.002 0.000 0.257 228 D C -1.203 175.122 176.300 0.042 0.000 1.148 228 D CA -0.237 53.801 54.000 0.064 0.000 0.902 228 D CB 1.019 41.842 40.800 0.038 0.000 1.062 228 D HN 0.262 nan 8.370 nan 0.000 0.518 229 V N 4.576 124.546 119.914 0.092 0.000 2.372 229 V HA 0.302 4.423 4.120 0.002 0.000 0.261 229 V C 0.725 176.859 176.094 0.066 0.000 1.055 229 V CA -0.542 61.822 62.300 0.106 0.000 0.930 229 V CB 0.549 32.498 31.823 0.211 0.000 1.031 229 V HN 0.441 nan 8.190 nan 0.000 0.479 230 V N 4.039 123.980 119.914 0.045 0.000 2.994 230 V HA 0.772 4.893 4.120 0.002 0.000 0.318 230 V C -2.712 173.401 176.094 0.032 0.000 1.085 230 V CA -3.060 59.258 62.300 0.030 0.000 0.998 230 V CB 1.917 33.750 31.823 0.017 0.000 1.063 230 V HN 0.576 nan 8.190 nan 0.000 0.447 231 P HA 0.254 nan 4.420 nan 0.000 0.268 231 P C -2.077 175.236 177.300 0.023 0.000 1.204 231 P CA -1.134 61.978 63.100 0.021 0.000 0.768 231 P CB 0.052 31.760 31.700 0.013 0.000 0.842 232 P HA -0.128 nan 4.420 nan 0.000 0.218 232 P C -1.062 176.250 177.300 0.019 0.000 1.148 232 P CA 1.222 64.338 63.100 0.028 0.000 0.822 232 P CB -0.015 31.704 31.700 0.031 0.000 0.784 233 S N 0.000 115.709 115.700 0.015 0.000 2.498 233 S HA 0.000 4.471 4.470 0.002 0.000 0.327 233 S CA 0.000 58.207 58.200 0.012 0.000 1.107 233 S CB 0.000 63.206 63.200 0.011 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517