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 1jn0_1_O DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRCW HGDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVXGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP QLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADQELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQ 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.525 176.600 -0.125 0.000 0.988 0 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 0 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 1 L N 3.406 124.552 121.223 -0.127 0.000 2.295 1 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 1 L C -1.101 175.723 176.870 -0.075 0.000 1.018 1 L CA -0.185 54.587 54.840 -0.114 0.000 0.841 1 L CB 1.246 43.235 42.059 -0.116 0.000 1.218 1 L HN 0.013 nan 8.230 nan 0.000 0.424 2 K N 4.338 124.702 120.400 -0.061 0.000 2.351 2 K HA 0.255 4.575 4.320 -0.000 0.000 0.287 2 K C -0.833 175.741 176.600 -0.042 0.000 1.068 2 K CA -0.040 56.227 56.287 -0.033 0.000 0.998 2 K CB 0.407 32.891 32.500 -0.027 0.000 0.968 2 K HN 0.457 nan 8.250 nan 0.000 0.464 3 V N 2.410 122.326 119.914 0.003 0.000 2.547 3 V HA 0.531 4.651 4.120 -0.000 0.000 0.299 3 V C -0.128 175.936 176.094 -0.049 0.000 1.040 3 V CA -0.839 61.459 62.300 -0.002 0.000 0.913 3 V CB 1.616 33.537 31.823 0.163 0.000 0.992 3 V HN 0.799 nan 8.190 nan 0.000 0.449 4 A N 5.471 128.150 122.820 -0.234 0.000 2.356 4 A HA 0.826 5.146 4.320 -0.000 0.000 0.310 4 A C -0.793 176.601 177.584 -0.317 0.000 1.075 4 A CA -0.547 51.268 52.037 -0.370 0.000 0.746 4 A CB 0.868 19.294 19.000 -0.957 0.000 1.221 4 A HN 0.758 nan 8.150 nan 0.000 0.443 5 I N 2.481 122.982 120.570 -0.115 0.000 2.297 5 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 5 I C -0.063 176.085 176.117 0.052 0.000 1.033 5 I CA -0.407 60.883 61.300 -0.017 0.000 1.253 5 I CB 1.105 39.202 38.000 0.163 0.000 1.396 5 I HN 0.676 nan 8.210 nan 0.000 0.476 6 N N 5.078 123.798 118.700 0.035 0.000 2.457 6 N HA 0.560 5.300 4.740 -0.000 0.000 0.250 6 N C -0.218 175.431 175.510 0.231 0.000 0.982 6 N CA 0.108 53.280 53.050 0.203 0.000 0.941 6 N CB 1.099 39.735 38.487 0.248 0.000 1.120 6 N HN 0.834 nan 8.380 nan 0.000 0.505 7 G N 2.969 111.927 108.800 0.264 0.000 2.826 7 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.623 7 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.623 7 G C -0.781 174.294 174.900 0.291 0.000 1.127 7 G CA -0.820 44.427 45.100 0.244 0.000 1.165 7 G HN 0.489 nan 8.290 nan 0.000 0.504 8 F N 3.506 123.515 119.950 0.099 0.000 2.894 8 F HA 0.520 5.047 4.527 -0.000 0.000 0.310 8 F C 1.206 177.053 175.800 0.078 0.000 1.204 8 F CA -0.121 57.931 58.000 0.086 0.000 1.290 8 F CB -0.065 38.986 39.000 0.086 0.000 1.317 8 F HN 0.594 nan 8.300 nan 0.000 0.545 9 G N 0.840 109.648 108.800 0.014 0.000 2.882 9 G HA2 0.134 4.094 3.960 -0.000 0.000 0.164 9 G HA3 0.134 4.094 3.960 -0.000 0.000 0.164 9 G C 1.166 176.006 174.900 -0.100 0.000 1.429 9 G CA -0.283 44.796 45.100 -0.034 0.000 1.059 9 G HN 0.082 nan 8.290 nan 0.000 0.581 10 R N -0.466 120.013 120.500 -0.035 0.000 2.082 10 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 10 R C 2.424 178.719 176.300 -0.008 0.000 1.136 10 R CA 0.974 57.060 56.100 -0.024 0.000 0.935 10 R CB -1.045 29.264 30.300 0.015 0.000 0.842 10 R HN 0.417 nan 8.270 nan 0.000 0.430 11 I N -0.243 120.344 120.570 0.029 0.000 2.406 11 I HA -0.042 4.128 4.170 -0.000 0.000 0.249 11 I C 2.357 178.526 176.117 0.087 0.000 1.122 11 I CA 1.212 62.562 61.300 0.085 0.000 1.431 11 I CB -1.851 36.223 38.000 0.123 0.000 1.087 11 I HN 0.187 nan 8.210 nan 0.000 0.424 12 G N 1.531 110.357 108.800 0.044 0.000 2.459 12 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 12 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 12 G C 1.885 176.778 174.900 -0.012 0.000 1.183 12 G CA 0.444 45.599 45.100 0.092 0.000 0.776 12 G HN 0.316 nan 8.290 nan 0.000 0.552 13 R N 0.082 120.361 120.500 -0.369 0.000 2.090 13 R HA 0.017 4.357 4.340 -0.000 0.000 0.228 13 R C 2.375 178.555 176.300 -0.200 0.000 1.110 13 R CA 0.858 56.626 56.100 -0.553 0.000 0.973 13 R CB -0.438 29.455 30.300 -0.678 0.000 0.869 13 R HN 0.337 nan 8.270 nan 0.000 0.440 14 N N 0.661 119.320 118.700 -0.068 0.000 2.084 14 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 14 N C 1.717 177.202 175.510 -0.042 0.000 1.030 14 N CA 1.229 54.296 53.050 0.029 0.000 0.849 14 N CB -0.230 38.326 38.487 0.114 0.000 1.012 14 N HN 0.058 nan 8.380 nan 0.000 0.423 15 F N 2.389 122.273 119.950 -0.110 0.000 2.043 15 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 15 F C 2.345 178.059 175.800 -0.143 0.000 1.118 15 F CA 1.176 59.112 58.000 -0.106 0.000 1.202 15 F CB -0.798 38.188 39.000 -0.023 0.000 0.965 15 F HN -0.028 nan 8.300 nan 0.000 0.482 16 L N 1.097 122.206 121.223 -0.190 0.000 2.013 16 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 16 L C 2.472 179.048 176.870 -0.490 0.000 1.073 16 L CA 2.059 56.630 54.840 -0.449 0.000 0.753 16 L CB -0.793 41.245 42.059 -0.035 0.000 0.890 16 L HN 0.168 nan 8.230 nan 0.000 0.432 17 R N -1.983 118.327 120.500 -0.316 0.000 2.148 17 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 17 R C 2.357 178.615 176.300 -0.071 0.000 1.088 17 R CA 1.144 57.082 56.100 -0.270 0.000 0.985 17 R CB -0.774 29.300 30.300 -0.376 0.000 0.880 17 R HN 0.442 nan 8.270 nan 0.000 0.451 18 C N -0.230 118.882 119.300 -0.314 0.000 2.425 18 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 18 C C 2.339 177.236 174.990 -0.155 0.000 1.280 18 C CA 0.459 59.175 59.018 -0.503 0.000 1.744 18 C CB -0.812 26.487 27.740 -0.734 0.000 1.989 18 C HN 0.743 nan 8.230 nan 0.000 0.491 19 W N 0.040 121.119 121.300 -0.369 0.000 2.481 19 W HA -0.084 4.576 4.660 0.000 0.000 0.293 19 W C 2.467 178.905 176.519 -0.135 0.000 1.201 19 W CA 1.188 58.351 57.345 -0.303 0.000 1.328 19 W CB -0.660 28.488 29.460 -0.520 0.000 1.112 19 W HN 0.502 nan 8.180 nan 0.000 0.546 20 H N 1.051 120.263 119.070 0.236 0.000 2.278 20 H HA -0.203 4.353 4.556 -0.000 0.000 0.287 20 H C 1.343 176.876 175.328 0.341 0.000 1.107 20 H CA 2.361 58.585 56.048 0.294 0.000 1.192 20 H CB -0.976 28.881 29.762 0.159 0.000 1.346 20 H HN 0.072 nan 8.280 nan 0.000 0.478 21 G N -0.389 108.532 108.800 0.202 0.000 2.778 21 G HA2 0.078 4.037 3.960 -0.000 0.000 0.287 21 G HA3 0.078 4.037 3.960 -0.000 0.000 0.287 21 G C 0.030 174.970 174.900 0.065 0.000 0.747 21 G CA 0.375 45.542 45.100 0.112 0.000 1.961 21 G HN 0.564 nan 8.290 nan 0.000 0.539 22 D N 0.875 121.241 120.400 -0.056 0.000 2.615 22 D HA 0.034 4.674 4.640 -0.000 0.000 0.259 22 D C 1.374 177.610 176.300 -0.106 0.000 0.999 22 D CA 0.580 54.540 54.000 -0.067 0.000 0.938 22 D CB 0.707 41.478 40.800 -0.048 0.000 1.121 22 D HN 0.228 nan 8.370 nan 0.000 0.487 23 S N 0.515 116.133 115.700 -0.137 0.000 2.539 23 S HA 0.359 4.829 4.470 -0.000 0.000 0.185 23 S C -2.131 172.337 174.600 -0.220 0.000 1.181 23 S CA -0.897 57.203 58.200 -0.167 0.000 1.216 23 S CB 1.256 64.386 63.200 -0.117 0.000 1.476 23 S HN 0.089 nan 8.310 nan 0.000 0.395 24 P HA 0.232 nan 4.420 nan 0.000 0.286 24 P C 0.053 177.134 177.300 -0.365 0.000 1.394 24 P CA 0.064 62.925 63.100 -0.399 0.000 0.763 24 P CB 0.255 31.542 31.700 -0.689 0.000 1.632 25 L N -2.182 118.762 121.223 -0.465 0.000 2.664 25 L HA 0.630 4.970 4.340 -0.000 0.000 0.253 25 L C -0.182 176.450 176.870 -0.397 0.000 1.293 25 L CA -0.378 54.272 54.840 -0.318 0.000 1.280 25 L CB -0.426 41.520 42.059 -0.187 0.000 1.993 25 L HN 0.035 nan 8.230 nan 0.000 0.577 26 D N -0.571 119.727 120.400 -0.170 0.000 2.336 26 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 26 D C -1.456 174.981 176.300 0.229 0.000 1.326 26 D CA -0.293 53.689 54.000 -0.030 0.000 0.973 26 D CB 1.214 41.998 40.800 -0.027 0.000 1.255 26 D HN 0.221 nan 8.370 nan 0.000 0.558 27 V N 4.415 124.717 119.914 0.647 0.000 2.403 27 V HA 0.076 4.196 4.120 -0.000 0.000 0.265 27 V C 1.699 177.963 176.094 0.282 0.000 1.034 27 V CA 0.120 62.725 62.300 0.509 0.000 1.036 27 V CB 0.637 32.770 31.823 0.518 0.000 1.032 27 V HN 0.578 nan 8.190 nan 0.000 0.478 28 V N 3.567 123.575 119.914 0.157 0.000 3.661 28 V HA 0.372 4.492 4.120 -0.000 0.000 0.271 28 V C 0.353 176.496 176.094 0.082 0.000 1.315 28 V CA 0.223 62.588 62.300 0.109 0.000 1.072 28 V CB 0.657 32.532 31.823 0.085 0.000 0.830 28 V HN 0.464 nan 8.190 nan 0.000 0.443 29 V N 0.032 119.986 119.914 0.068 0.000 3.159 29 V HA 0.636 4.756 4.120 -0.000 0.000 0.308 29 V C -0.875 175.245 176.094 0.043 0.000 1.190 29 V CA -0.734 61.618 62.300 0.086 0.000 1.037 29 V CB 2.384 34.337 31.823 0.217 0.000 1.060 29 V HN 0.192 nan 8.190 nan 0.000 0.437 30 I N 1.908 122.501 120.570 0.039 0.000 2.548 30 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 30 I C -1.097 175.056 176.117 0.060 0.000 1.103 30 I CA -0.376 60.902 61.300 -0.036 0.000 1.049 30 I CB 2.194 39.980 38.000 -0.357 0.000 1.232 30 I HN 0.691 nan 8.210 nan 0.000 0.429 31 N N 4.580 123.385 118.700 0.176 0.000 2.589 31 N HA 0.160 4.900 4.740 -0.000 0.000 0.232 31 N C -1.165 174.446 175.510 0.168 0.000 1.015 31 N CA -0.173 53.000 53.050 0.205 0.000 0.931 31 N CB 0.577 39.266 38.487 0.336 0.000 1.150 31 N HN 0.408 nan 8.380 nan 0.000 0.512 32 D N 2.047 122.511 120.400 0.107 0.000 2.460 32 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 32 D C 1.118 177.494 176.300 0.126 0.000 1.079 32 D CA -0.350 53.739 54.000 0.150 0.000 0.864 32 D CB 0.844 41.721 40.800 0.127 0.000 1.048 32 D HN 0.598 nan 8.370 nan 0.000 0.523 33 T N 0.589 115.225 114.554 0.136 0.000 2.755 33 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 33 T C 1.357 176.110 174.700 0.090 0.000 1.041 33 T CA 0.984 63.148 62.100 0.105 0.000 1.147 33 T CB -0.665 68.265 68.868 0.103 0.000 0.847 33 T HN 0.377 nan 8.240 nan 0.000 0.478 37 V N 1.328 121.264 119.914 0.037 0.000 2.287 37 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 37 V C 3.079 179.209 176.094 0.059 0.000 1.053 37 V CA 2.577 64.894 62.300 0.029 0.000 1.027 37 V CB -0.658 31.176 31.823 0.019 0.000 0.646 37 V HN 0.832 nan 8.190 nan 0.000 0.447 38 K N 1.136 121.574 120.400 0.062 0.000 1.978 38 K HA -0.312 4.008 4.320 -0.000 0.000 0.214 38 K C 2.120 178.799 176.600 0.131 0.000 1.049 38 K CA 2.230 58.564 56.287 0.078 0.000 0.939 38 K CB -1.055 31.473 32.500 0.046 0.000 0.721 38 K HN 0.513 nan 8.250 nan 0.000 0.441 39 Q N 0.876 120.753 119.800 0.128 0.000 2.112 39 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 39 Q C 2.162 178.309 176.000 0.246 0.000 0.987 39 Q CA 2.072 57.984 55.803 0.181 0.000 0.858 39 Q CB -0.222 28.604 28.738 0.146 0.000 0.905 39 Q HN 0.485 nan 8.270 nan 0.000 0.420 40 A N 0.235 123.189 122.820 0.224 0.000 1.865 40 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 40 A C 2.215 179.998 177.584 0.332 0.000 1.191 40 A CA 2.173 54.395 52.037 0.307 0.000 0.623 40 A CB -0.897 18.140 19.000 0.062 0.000 0.826 40 A HN 0.600 nan 8.150 nan 0.000 0.444 41 S N -1.090 114.732 115.700 0.205 0.000 2.387 41 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 41 S C 1.862 176.576 174.600 0.190 0.000 1.026 41 S CA 1.404 59.708 58.200 0.172 0.000 0.972 41 S CB -0.718 62.544 63.200 0.104 0.000 0.814 41 S HN 0.762 nan 8.310 nan 0.000 0.477 42 H N 1.942 121.101 119.070 0.148 0.000 2.321 42 H HA 0.172 4.728 4.556 -0.000 0.000 0.300 42 H C 1.752 177.211 175.328 0.217 0.000 1.087 42 H CA 1.674 57.846 56.048 0.206 0.000 1.319 42 H CB -0.471 29.415 29.762 0.205 0.000 1.379 42 H HN 0.302 nan 8.280 nan 0.000 0.501 43 L N -0.092 121.245 121.223 0.189 0.000 2.465 43 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 43 L C 1.939 178.814 176.870 0.008 0.000 1.145 43 L CA 0.319 55.207 54.840 0.079 0.000 0.834 43 L CB -0.117 42.016 42.059 0.123 0.000 0.944 43 L HN 0.327 nan 8.230 nan 0.000 0.451 44 L N -0.905 120.363 121.223 0.074 0.000 2.249 44 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 44 L C 2.270 179.169 176.870 0.048 0.000 1.090 44 L CA 1.564 56.446 54.840 0.070 0.000 0.802 44 L CB -0.431 41.801 42.059 0.289 0.000 0.947 44 L HN -0.069 nan 8.230 nan 0.000 0.453 45 K N -0.776 119.564 120.400 -0.099 0.000 2.186 45 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 45 K C -0.444 175.787 176.600 -0.616 0.000 1.052 45 K CA 0.635 56.699 56.287 -0.372 0.000 0.965 45 K CB 0.038 32.123 32.500 -0.692 0.000 0.746 45 K HN 0.258 nan 8.250 nan 0.000 0.457 46 Y N 0.350 120.575 120.300 -0.125 0.000 2.364 46 Y HA 0.327 4.877 4.550 0.000 0.000 0.340 46 Y C -0.418 175.410 175.900 -0.121 0.000 0.975 46 Y CA -1.481 56.525 58.100 -0.156 0.000 1.089 46 Y CB 1.602 39.878 38.460 -0.306 0.000 1.192 46 Y HN -0.127 nan 8.280 nan 0.000 0.454 47 D N 1.195 121.628 120.400 0.054 0.000 2.602 47 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 47 D C -0.067 176.236 176.300 0.004 0.000 1.325 47 D CA -0.072 53.928 54.000 -0.001 0.000 0.952 47 D CB 1.789 42.555 40.800 -0.056 0.000 1.317 47 D HN 0.569 nan 8.370 nan 0.000 0.577 48 S N 2.352 118.059 115.700 0.012 0.000 2.465 48 S HA -0.072 4.398 4.470 -0.000 0.000 0.241 48 S C 1.765 176.359 174.600 -0.011 0.000 1.000 48 S CA 0.714 58.919 58.200 0.009 0.000 0.964 48 S CB 0.378 63.592 63.200 0.022 0.000 0.763 48 S HN 0.611 nan 8.310 nan 0.000 0.512 49 I N -0.915 119.639 120.570 -0.026 0.000 3.565 49 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 49 I C 1.461 177.525 176.117 -0.089 0.000 1.193 49 I CA 0.260 61.529 61.300 -0.050 0.000 1.402 49 I CB 0.114 38.091 38.000 -0.039 0.000 1.284 49 I HN 0.181 nan 8.210 nan 0.000 0.454 50 L N 0.813 121.978 121.223 -0.097 0.000 2.375 50 L HA 0.342 4.682 4.340 -0.000 0.000 0.215 50 L C 0.938 177.715 176.870 -0.155 0.000 1.108 50 L CA 0.998 55.739 54.840 -0.166 0.000 0.830 50 L CB -0.730 41.231 42.059 -0.164 0.000 0.959 50 L HN 0.356 nan 8.230 nan 0.000 0.457 51 G N -1.308 107.439 108.800 -0.087 0.000 2.663 51 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 51 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 51 G C -0.196 174.692 174.900 -0.021 0.000 1.288 51 G CA -0.478 44.592 45.100 -0.050 0.000 0.836 51 G HN 0.005 nan 8.290 nan 0.000 0.584 52 T N 1.772 116.343 114.554 0.028 0.000 2.867 52 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 52 T C 0.479 175.201 174.700 0.037 0.000 0.989 52 T CA 0.228 62.345 62.100 0.029 0.000 1.159 52 T CB 0.352 69.268 68.868 0.081 0.000 0.928 52 T HN 0.761 nan 8.240 nan 0.000 0.538 53 F N 4.069 123.896 119.950 -0.205 0.000 2.571 53 F HA 0.098 4.625 4.527 -0.000 0.000 0.384 53 F C 0.731 176.437 175.800 -0.158 0.000 1.058 53 F CA -1.855 56.035 58.000 -0.182 0.000 1.200 53 F CB -0.120 38.747 39.000 -0.222 0.000 1.077 53 F HN 0.497 nan 8.300 nan 0.000 0.558 54 D N 5.159 125.745 120.400 0.311 0.000 2.600 54 D HA 0.455 5.095 4.640 -0.000 0.000 0.226 54 D C -0.881 175.300 176.300 -0.197 0.000 1.119 54 D CA 0.290 54.311 54.000 0.036 0.000 1.051 54 D CB -0.517 40.337 40.800 0.090 0.000 1.106 54 D HN 0.673 nan 8.370 nan 0.000 0.491 55 A N 2.373 124.898 122.820 -0.491 0.000 2.599 55 A HA 0.258 4.578 4.320 -0.000 0.000 0.294 55 A C -0.746 176.543 177.584 -0.492 0.000 1.055 55 A CA -0.867 50.789 52.037 -0.635 0.000 0.683 55 A CB 1.027 19.211 19.000 -1.360 0.000 1.278 55 A HN 0.193 nan 8.150 nan 0.000 0.412 56 D N 2.031 122.244 120.400 -0.311 0.000 2.541 56 D HA 0.261 4.901 4.640 -0.000 0.000 0.231 56 D C -0.320 175.850 176.300 -0.217 0.000 1.163 56 D CA 0.585 54.462 54.000 -0.205 0.000 1.077 56 D CB 0.150 40.879 40.800 -0.118 0.000 1.110 56 D HN 0.228 nan 8.370 nan 0.000 0.499 57 V N 4.262 124.022 119.914 -0.256 0.000 2.372 57 V HA 0.164 4.284 4.120 -0.000 0.000 0.261 57 V C 0.704 176.746 176.094 -0.086 0.000 1.055 57 V CA -0.141 62.047 62.300 -0.187 0.000 0.930 57 V CB 0.860 32.563 31.823 -0.200 0.000 1.031 57 V HN 0.204 nan 8.190 nan 0.000 0.479 58 K N 2.597 122.966 120.400 -0.051 0.000 2.208 58 K HA 0.753 5.073 4.320 -0.000 0.000 0.240 58 K C -0.163 176.439 176.600 0.003 0.000 1.088 58 K CA -0.866 55.413 56.287 -0.014 0.000 0.902 58 K CB 1.491 33.982 32.500 -0.016 0.000 1.355 58 K HN 0.488 nan 8.250 nan 0.000 0.526 59 T N -1.274 113.287 114.554 0.012 0.000 2.735 59 T HA 0.283 4.633 4.350 -0.000 0.000 0.262 59 T C 1.005 175.710 174.700 0.009 0.000 0.955 59 T CA -0.269 61.840 62.100 0.015 0.000 1.022 59 T CB 1.227 70.110 68.868 0.024 0.000 1.455 59 T HN 0.726 nan 8.240 nan 0.000 0.583 60 G N -0.491 108.314 108.800 0.009 0.000 2.441 60 G HA2 0.126 4.086 3.960 -0.000 0.000 0.212 60 G HA3 0.126 4.086 3.960 -0.000 0.000 0.212 60 G C 0.219 175.124 174.900 0.009 0.000 1.164 60 G CA 0.480 45.585 45.100 0.009 0.000 0.811 60 G HN 0.668 nan 8.290 nan 0.000 0.535 61 D N -0.775 119.630 120.400 0.008 0.000 3.404 61 D HA 0.333 4.973 4.640 -0.000 0.000 0.329 61 D C -0.519 175.783 176.300 0.004 0.000 1.421 61 D CA 0.237 54.241 54.000 0.007 0.000 0.742 61 D CB 0.125 40.929 40.800 0.007 0.000 1.290 61 D HN 0.342 nan 8.370 nan 0.000 0.600 62 S N -1.130 114.570 115.700 0.000 0.000 2.751 62 S HA 0.608 5.078 4.470 -0.000 0.000 0.289 62 S C -0.558 174.035 174.600 -0.012 0.000 0.965 62 S CA -0.704 57.490 58.200 -0.010 0.000 0.855 62 S CB 0.277 63.476 63.200 -0.002 0.000 1.068 62 S HN 0.376 nan 8.310 nan 0.000 0.462 63 A N 1.017 123.819 122.820 -0.030 0.000 2.280 63 A HA 0.876 5.196 4.320 -0.000 0.000 0.268 63 A C 0.043 177.616 177.584 -0.017 0.000 1.111 63 A CA -0.067 51.957 52.037 -0.022 0.000 0.814 63 A CB -0.014 18.964 19.000 -0.036 0.000 1.093 63 A HN 2.174 nan 8.150 nan 0.000 0.498 64 I N -1.602 118.957 120.570 -0.018 0.000 2.611 64 I HA 0.517 4.687 4.170 -0.000 0.000 0.287 64 I C -0.534 175.555 176.117 -0.047 0.000 1.184 64 I CA -0.150 61.139 61.300 -0.019 0.000 1.054 64 I CB 1.517 39.511 38.000 -0.011 0.000 1.257 64 I HN 0.370 nan 8.210 nan 0.000 0.435 65 S N 4.901 120.571 115.700 -0.050 0.000 2.730 65 S HA 0.754 5.224 4.470 -0.000 0.000 0.284 65 S C 0.607 175.159 174.600 -0.080 0.000 1.153 65 S CA -0.326 57.800 58.200 -0.122 0.000 0.995 65 S CB 1.536 64.656 63.200 -0.134 0.000 1.058 65 S HN 1.192 nan 8.310 nan 0.000 0.552 69 K N 0.670 121.104 120.400 0.056 0.000 2.202 69 K HA 0.586 4.906 4.320 -0.000 0.000 0.264 69 K C -0.658 175.966 176.600 0.039 0.000 1.010 69 K CA -0.160 56.165 56.287 0.063 0.000 0.940 69 K CB 1.862 34.429 32.500 0.112 0.000 0.983 69 K HN 0.030 nan 8.250 nan 0.000 0.475 70 V N 4.680 124.619 119.914 0.040 0.000 2.417 70 V HA 0.373 4.493 4.120 -0.000 0.000 0.291 70 V C -0.203 175.911 176.094 0.033 0.000 1.024 70 V CA -0.709 61.606 62.300 0.026 0.000 0.861 70 V CB 1.216 33.053 31.823 0.023 0.000 0.985 70 V HN 0.579 nan 8.190 nan 0.000 0.436 71 I N 4.108 124.686 120.570 0.014 0.000 2.389 71 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 71 I C 0.038 176.154 176.117 -0.001 0.000 0.999 71 I CA -0.963 60.344 61.300 0.011 0.000 1.129 71 I CB 1.849 39.835 38.000 -0.023 0.000 1.288 71 I HN 0.475 nan 8.210 nan 0.000 0.444 72 K N 5.278 125.692 120.400 0.024 0.000 2.448 72 K HA 0.290 4.610 4.320 -0.000 0.000 0.278 72 K C -1.089 175.518 176.600 0.011 0.000 1.009 72 K CA 0.128 56.432 56.287 0.028 0.000 0.995 72 K CB 0.713 33.249 32.500 0.059 0.000 0.917 72 K HN 0.376 nan 8.250 nan 0.000 0.481 73 V N 5.230 125.143 119.914 -0.002 0.000 2.448 73 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 73 V C -0.684 175.416 176.094 0.010 0.000 1.025 73 V CA -0.867 61.419 62.300 -0.022 0.000 0.859 73 V CB 1.711 33.502 31.823 -0.053 0.000 0.988 73 V HN 0.580 nan 8.190 nan 0.000 0.431 74 V N 2.925 122.857 119.914 0.030 0.000 3.040 74 V HA 0.688 4.808 4.120 -0.000 0.000 0.312 74 V C -0.294 175.819 176.094 0.032 0.000 1.115 74 V CA -0.510 61.803 62.300 0.023 0.000 0.998 74 V CB 2.607 34.436 31.823 0.010 0.000 1.042 74 V HN 0.828 nan 8.190 nan 0.000 0.433 75 S N 2.188 117.897 115.700 0.016 0.000 2.672 75 S HA 0.673 5.143 4.470 -0.000 0.000 0.291 75 S C -1.482 173.127 174.600 0.014 0.000 1.145 75 S CA -0.493 57.727 58.200 0.033 0.000 1.013 75 S CB 1.088 64.310 63.200 0.037 0.000 1.017 75 S HN 0.862 nan 8.310 nan 0.000 0.487 76 D N 1.739 122.157 120.400 0.029 0.000 2.633 76 D HA 0.093 4.733 4.640 -0.000 0.000 0.198 76 D C 0.257 176.591 176.300 0.056 0.000 1.273 76 D CA -0.409 53.598 54.000 0.012 0.000 0.830 76 D CB 1.039 41.808 40.800 -0.051 0.000 1.771 76 D HN 0.448 nan 8.370 nan 0.000 0.547 77 R N 2.600 123.146 120.500 0.078 0.000 2.313 77 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 77 R C -0.106 176.284 176.300 0.151 0.000 0.958 77 R CA -0.059 56.128 56.100 0.146 0.000 1.047 77 R CB -0.438 29.942 30.300 0.132 0.000 0.955 77 R HN 0.134 nan 8.270 nan 0.000 0.481 78 N N 2.094 120.818 118.700 0.041 0.000 2.817 78 N HA 0.203 4.943 4.740 -0.000 0.000 0.234 78 N C -2.057 173.367 175.510 -0.143 0.000 1.066 78 N CA -2.266 50.765 53.050 -0.031 0.000 0.926 78 N CB 1.490 39.956 38.487 -0.035 0.000 1.176 78 N HN -0.162 nan 8.380 nan 0.000 0.506 79 P HA -0.272 nan 4.420 nan 0.000 0.222 79 P C 1.599 178.734 177.300 -0.275 0.000 1.155 79 P CA 1.478 64.368 63.100 -0.349 0.000 0.890 79 P CB 0.212 31.362 31.700 -0.917 0.000 0.790 80 V N -2.355 117.414 119.914 -0.243 0.000 2.392 80 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 80 V C 1.425 177.406 176.094 -0.188 0.000 1.059 80 V CA 2.163 64.357 62.300 -0.175 0.000 1.051 80 V CB -1.824 29.924 31.823 -0.124 0.000 0.658 80 V HN 0.132 nan 8.190 nan 0.000 0.455 81 N N 0.685 119.271 118.700 -0.190 0.000 2.501 81 N HA 0.261 5.001 4.740 -0.000 0.000 0.195 81 N C -0.023 175.314 175.510 -0.288 0.000 1.213 81 N CA -0.134 52.804 53.050 -0.186 0.000 0.864 81 N CB -0.167 38.242 38.487 -0.130 0.000 0.999 81 N HN 0.493 nan 8.380 nan 0.000 0.454 82 L N 0.799 121.738 121.223 -0.472 0.000 2.326 82 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 82 L C -1.540 174.850 176.870 -0.801 0.000 1.092 82 L CA -1.909 52.405 54.840 -0.876 0.000 0.810 82 L CB 1.099 42.214 42.059 -1.573 0.000 1.153 82 L HN -0.232 nan 8.230 nan 0.000 0.439 83 P HA -0.125 nan 4.420 nan 0.000 0.236 83 P C 0.874 178.233 177.300 0.099 0.000 1.172 83 P CA 0.809 63.795 63.100 -0.190 0.000 0.759 83 P CB 0.010 31.656 31.700 -0.089 0.000 0.843 84 W N 0.262 121.579 121.300 0.027 0.000 2.277 84 W HA -0.266 4.394 4.660 -0.000 0.000 0.327 84 W C 2.490 179.024 176.519 0.024 0.000 1.284 84 W CA 0.572 57.933 57.345 0.026 0.000 1.277 84 W CB -1.599 27.883 29.460 0.037 0.000 1.141 84 W HN 0.062 nan 8.180 nan 0.000 0.482 85 G N 0.817 109.773 108.800 0.260 0.000 2.552 85 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 85 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 85 G C 1.017 175.987 174.900 0.117 0.000 1.240 85 G CA 1.712 46.903 45.100 0.151 0.000 0.796 85 G HN 0.145 nan 8.290 nan 0.000 0.568 86 D N 0.545 120.996 120.400 0.085 0.000 2.149 86 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 86 D C 2.533 178.881 176.300 0.081 0.000 1.001 86 D CA 1.182 55.220 54.000 0.064 0.000 0.849 86 D CB -0.313 40.509 40.800 0.037 0.000 0.939 86 D HN 0.349 nan 8.370 nan 0.000 0.449 87 M N -0.988 118.686 119.600 0.123 0.000 2.349 87 M HA 0.084 4.564 4.480 -0.000 0.000 0.266 87 M C 1.052 177.413 176.300 0.102 0.000 1.076 87 M CA 0.972 56.344 55.300 0.121 0.000 1.126 87 M CB 0.335 33.041 32.600 0.178 0.000 1.392 87 M HN 0.130 nan 8.290 nan 0.000 0.440 88 G N 2.029 110.899 108.800 0.117 0.000 2.255 88 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.239 88 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.239 88 G C -0.220 174.717 174.900 0.062 0.000 1.083 88 G CA -0.650 44.499 45.100 0.081 0.000 0.826 88 G HN 0.287 nan 8.290 nan 0.000 0.493 89 I N 1.013 121.634 120.570 0.086 0.000 2.598 89 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 89 I C 1.018 177.111 176.117 -0.041 0.000 1.140 89 I CA -0.040 61.247 61.300 -0.022 0.000 1.420 89 I CB 0.605 38.511 38.000 -0.157 0.000 1.387 89 I HN 0.172 nan 8.210 nan 0.000 0.553 90 D N 4.594 124.956 120.400 -0.064 0.000 2.214 90 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 90 D C 0.471 176.734 176.300 -0.062 0.000 0.973 90 D CA 0.989 54.964 54.000 -0.041 0.000 0.880 90 D CB 0.331 41.100 40.800 -0.053 0.000 1.031 90 D HN 0.245 nan 8.370 nan 0.000 0.468 91 L N 1.007 122.165 121.223 -0.109 0.000 2.346 91 L HA 0.395 4.735 4.340 -0.000 0.000 0.276 91 L C -1.165 175.548 176.870 -0.261 0.000 1.006 91 L CA -0.792 53.969 54.840 -0.132 0.000 0.817 91 L CB 2.192 44.200 42.059 -0.085 0.000 1.272 91 L HN -0.291 nan 8.230 nan 0.000 0.421 92 V N 6.377 126.104 119.914 -0.312 0.000 2.350 92 V HA 0.344 4.464 4.120 -0.000 0.000 0.285 92 V C -0.236 175.650 176.094 -0.347 0.000 1.014 92 V CA -0.504 61.504 62.300 -0.488 0.000 0.831 92 V CB 1.329 32.722 31.823 -0.717 0.000 1.000 92 V HN 0.523 nan 8.190 nan 0.000 0.433 93 I N 4.450 124.819 120.570 -0.335 0.000 2.372 93 I HA 0.180 4.350 4.170 -0.000 0.000 0.298 93 I C 0.970 176.974 176.117 -0.188 0.000 1.137 93 I CA -0.004 61.107 61.300 -0.316 0.000 1.314 93 I CB 0.100 37.761 38.000 -0.565 0.000 1.444 93 I HN 0.492 nan 8.210 nan 0.000 0.541 94 E N 5.285 125.429 120.200 -0.093 0.000 1.775 94 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 94 E C 1.049 177.709 176.600 0.100 0.000 1.191 94 E CA -0.061 56.381 56.400 0.069 0.000 1.048 94 E CB 0.172 29.984 29.700 0.186 0.000 1.081 94 E HN 0.661 nan 8.360 nan 0.000 0.434 95 G N 1.805 110.656 108.800 0.086 0.000 3.523 95 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.270 95 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.270 95 G C 1.205 176.171 174.900 0.110 0.000 1.134 95 G CA 0.369 45.521 45.100 0.087 0.000 0.825 95 G HN 0.449 nan 8.290 nan 0.000 0.534 96 T N -2.908 111.739 114.554 0.156 0.000 3.067 96 T HA 0.267 4.617 4.350 -0.000 0.000 0.261 96 T C 2.119 176.831 174.700 0.021 0.000 1.110 96 T CA 1.244 63.417 62.100 0.122 0.000 1.113 96 T CB -0.161 68.826 68.868 0.198 0.000 0.917 96 T HN 1.172 nan 8.240 nan 0.000 0.499 97 G N 0.416 109.227 108.800 0.019 0.000 2.168 97 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 97 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 97 G C 0.898 175.727 174.900 -0.119 0.000 0.977 97 G CA 0.869 45.951 45.100 -0.031 0.000 0.659 97 G HN 1.490 nan 8.290 nan 0.000 0.533 98 V N -4.481 115.274 119.914 -0.266 0.000 3.572 98 V HA 0.637 4.757 4.120 -0.000 0.000 0.260 98 V C 0.848 176.578 176.094 -0.606 0.000 1.324 98 V CA 0.422 62.416 62.300 -0.510 0.000 1.068 98 V CB -0.126 31.227 31.823 -0.783 0.000 0.837 98 V HN 0.292 nan 8.190 nan 0.000 0.450 99 F N 2.637 122.620 119.950 0.055 0.000 2.334 99 F HA 0.634 5.161 4.527 0.000 0.000 0.343 99 F C 0.900 176.740 175.800 0.067 0.000 1.136 99 F CA -0.602 57.428 58.000 0.050 0.000 1.237 99 F CB 1.297 40.324 39.000 0.046 0.000 1.525 99 F HN 0.041 nan 8.300 nan 0.000 0.528 100 V N -2.500 117.501 119.914 0.146 0.000 3.528 100 V HA 0.238 4.358 4.120 -0.000 0.000 0.294 100 V C 0.247 176.403 176.094 0.103 0.000 1.404 100 V CA -0.130 62.240 62.300 0.116 0.000 1.065 100 V CB -0.240 31.622 31.823 0.064 0.000 0.904 100 V HN 0.400 nan 8.190 nan 0.000 0.435 101 D N 0.104 120.571 120.400 0.112 0.000 2.272 101 D HA 0.239 4.879 4.640 -0.000 0.000 0.247 101 D C 1.053 177.410 176.300 0.096 0.000 0.990 101 D CA -0.741 53.312 54.000 0.087 0.000 0.931 101 D CB 2.416 43.258 40.800 0.071 0.000 1.195 101 D HN -0.014 nan 8.370 nan 0.000 0.477 102 R N 0.543 121.088 120.500 0.074 0.000 2.113 102 R HA -0.195 4.145 4.340 -0.000 0.000 0.244 102 R C 1.303 177.642 176.300 0.065 0.000 1.142 102 R CA 2.083 58.224 56.100 0.068 0.000 0.953 102 R CB -0.146 30.185 30.300 0.051 0.000 0.860 102 R HN 0.520 nan 8.270 nan 0.000 0.438 103 D N -1.150 119.286 120.400 0.060 0.000 2.095 103 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 103 D C 1.749 178.082 176.300 0.055 0.000 0.990 103 D CA 1.779 55.810 54.000 0.051 0.000 0.836 103 D CB -0.574 40.257 40.800 0.050 0.000 0.979 103 D HN 0.512 nan 8.370 nan 0.000 0.447 104 G N 1.082 109.950 108.800 0.113 0.000 2.491 104 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 104 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 104 G C 1.724 176.654 174.900 0.049 0.000 1.180 104 G CA 1.781 46.999 45.100 0.196 0.000 0.774 104 G HN 0.399 nan 8.290 nan 0.000 0.562 105 A N 0.731 123.631 122.820 0.133 0.000 1.972 105 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 105 A C 2.678 180.283 177.584 0.035 0.000 1.169 105 A CA 1.973 54.082 52.037 0.120 0.000 0.635 105 A CB -0.972 18.140 19.000 0.187 0.000 0.810 105 A HN 0.642 nan 8.150 nan 0.000 0.446 106 G N -0.437 108.378 108.800 0.025 0.000 2.479 106 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 106 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 106 G C 1.524 176.409 174.900 -0.025 0.000 1.115 106 G CA 1.296 46.410 45.100 0.022 0.000 0.757 106 G HN 0.475 nan 8.290 nan 0.000 0.560 107 K N 0.177 120.486 120.400 -0.152 0.000 2.063 107 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 107 K C 2.259 178.782 176.600 -0.129 0.000 1.048 107 K CA 1.014 57.165 56.287 -0.227 0.000 0.928 107 K CB -0.359 31.853 32.500 -0.480 0.000 0.713 107 K HN 0.372 nan 8.250 nan 0.000 0.442 108 H N 0.324 119.411 119.070 0.028 0.000 2.290 108 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 108 H C 2.103 177.569 175.328 0.232 0.000 1.087 108 H CA 1.574 57.764 56.048 0.237 0.000 1.291 108 H CB -0.514 29.368 29.762 0.200 0.000 1.369 108 H HN 0.096 nan 8.280 nan 0.000 0.492 109 L N 0.892 122.262 121.223 0.245 0.000 1.978 109 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 109 L C 2.668 179.621 176.870 0.138 0.000 1.075 109 L CA 2.080 57.019 54.840 0.164 0.000 0.767 109 L CB -0.711 41.411 42.059 0.105 0.000 0.890 109 L HN 0.399 nan 8.230 nan 0.000 0.434 110 Q N -0.048 119.804 119.800 0.087 0.000 2.500 110 Q HA -0.071 4.269 4.340 -0.000 0.000 0.213 110 Q C 1.747 177.776 176.000 0.049 0.000 0.974 110 Q CA 1.091 56.925 55.803 0.052 0.000 0.918 110 Q CB -0.220 28.525 28.738 0.012 0.000 0.980 110 Q HN 0.481 nan 8.270 nan 0.000 0.505 111 A N 0.655 123.530 122.820 0.091 0.000 2.275 111 A HA 0.478 4.798 4.320 -0.000 0.000 0.212 111 A C 1.555 179.215 177.584 0.126 0.000 1.201 111 A CA 0.493 52.550 52.037 0.035 0.000 0.843 111 A CB 0.038 18.983 19.000 -0.091 0.000 0.873 111 A HN 0.619 nan 8.150 nan 0.000 0.492 112 G N -2.124 106.786 108.800 0.184 0.000 2.211 112 G HA2 0.171 4.131 3.960 -0.000 0.000 0.201 112 G HA3 0.171 4.131 3.960 -0.000 0.000 0.201 112 G C 0.435 175.471 174.900 0.225 0.000 0.997 112 G CA 0.011 45.223 45.100 0.186 0.000 0.652 112 G HN 1.439 nan 8.290 nan 0.000 0.500 113 A N 0.293 123.292 122.820 0.299 0.000 2.407 113 A HA 0.705 5.025 4.320 -0.000 0.000 0.248 113 A C 1.228 178.877 177.584 0.108 0.000 1.082 113 A CA 1.164 53.295 52.037 0.157 0.000 0.785 113 A CB 0.450 19.488 19.000 0.063 0.000 1.020 113 A HN 0.372 nan 8.150 nan 0.000 0.489 114 K N 1.022 121.460 120.400 0.063 0.000 2.017 114 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 114 K C 0.365 177.016 176.600 0.085 0.000 1.035 114 K CA 0.934 57.274 56.287 0.089 0.000 0.947 114 K CB -0.067 32.496 32.500 0.104 0.000 0.749 114 K HN 0.649 nan 8.250 nan 0.000 0.443 115 K N 0.723 121.162 120.400 0.063 0.000 2.258 115 K HA 0.476 4.796 4.320 -0.000 0.000 0.236 115 K C -1.094 175.517 176.600 0.018 0.000 1.008 115 K CA -0.723 55.605 56.287 0.069 0.000 0.869 115 K CB 2.440 35.005 32.500 0.108 0.000 1.171 115 K HN -0.183 nan 8.250 nan 0.000 0.447 116 V N 2.351 122.289 119.914 0.041 0.000 2.577 116 V HA 0.228 4.348 4.120 -0.000 0.000 0.303 116 V C -1.275 174.833 176.094 0.023 0.000 1.042 116 V CA -0.899 61.413 62.300 0.019 0.000 0.872 116 V CB 1.642 33.530 31.823 0.108 0.000 0.998 116 V HN 0.471 nan 8.190 nan 0.000 0.423 117 L N 6.931 128.134 121.223 -0.033 0.000 2.335 117 L HA 0.577 4.917 4.340 -0.000 0.000 0.268 117 L C -0.154 176.713 176.870 -0.005 0.000 1.037 117 L CA -0.045 54.775 54.840 -0.032 0.000 0.895 117 L CB 0.385 42.381 42.059 -0.106 0.000 1.266 117 L HN 0.544 nan 8.230 nan 0.000 0.439 118 I N 4.117 124.723 120.570 0.060 0.000 2.662 118 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 118 I C 0.789 176.968 176.117 0.104 0.000 1.161 118 I CA 0.397 61.754 61.300 0.095 0.000 1.415 118 I CB 0.414 38.485 38.000 0.118 0.000 1.385 118 I HN 0.580 nan 8.210 nan 0.000 0.552 119 T N 6.626 121.247 114.554 0.112 0.000 3.500 119 T HA 0.405 4.755 4.350 -0.000 0.000 0.244 119 T C 0.353 175.184 174.700 0.218 0.000 0.962 119 T CA 0.096 62.319 62.100 0.204 0.000 0.932 119 T CB -0.444 68.517 68.868 0.155 0.000 1.096 119 T HN 0.783 nan 8.240 nan 0.000 0.617 120 A N 0.859 123.790 122.820 0.185 0.000 2.573 120 A HA 0.759 5.079 4.320 -0.000 0.000 0.310 120 A C -2.847 174.811 177.584 0.123 0.000 1.142 120 A CA -1.335 50.771 52.037 0.116 0.000 0.620 120 A CB 0.168 19.192 19.000 0.040 0.000 1.382 120 A HN 0.021 nan 8.150 nan 0.000 0.545 121 P HA 0.207 nan 4.420 nan 0.000 0.310 121 P C -0.793 176.543 177.300 0.060 0.000 1.309 121 P CA 0.159 63.296 63.100 0.062 0.000 0.753 121 P CB 0.276 31.998 31.700 0.036 0.000 1.491 122 K N 0.223 120.653 120.400 0.049 0.000 2.592 122 K HA 0.436 4.756 4.320 -0.000 0.000 0.212 122 K C 0.637 177.256 176.600 0.032 0.000 1.013 122 K CA 0.082 56.392 56.287 0.037 0.000 1.034 122 K CB 0.553 33.077 32.500 0.039 0.000 1.292 122 K HN 0.772 nan 8.250 nan 0.000 0.521 123 G N 3.023 111.837 108.800 0.023 0.000 2.950 123 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.299 123 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.299 123 G C 0.161 175.071 174.900 0.017 0.000 1.310 123 G CA 0.049 45.159 45.100 0.017 0.000 0.994 123 G HN 0.535 nan 8.290 nan 0.000 0.575 124 D N 2.506 122.918 120.400 0.021 0.000 2.801 124 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 124 D C 0.619 176.938 176.300 0.032 0.000 1.273 124 D CA 0.810 54.823 54.000 0.022 0.000 0.953 124 D CB -0.454 40.360 40.800 0.024 0.000 1.134 124 D HN 0.411 nan 8.370 nan 0.000 0.449 125 I N 0.727 121.316 120.570 0.032 0.000 2.466 125 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 125 I C -2.380 173.758 176.117 0.034 0.000 1.026 125 I CA -2.228 59.102 61.300 0.050 0.000 1.078 125 I CB 2.230 40.270 38.000 0.067 0.000 1.249 125 I HN -0.403 nan 8.210 nan 0.000 0.429 126 P HA 0.052 nan 4.420 nan 0.000 0.266 126 P C -0.223 177.070 177.300 -0.012 0.000 1.215 126 P CA 0.334 63.432 63.100 -0.003 0.000 0.763 126 P CB 0.395 32.214 31.700 0.198 0.000 0.806 127 T N 2.860 117.294 114.554 -0.201 0.000 2.809 127 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 127 T C -1.135 173.440 174.700 -0.209 0.000 0.992 127 T CA -0.574 61.484 62.100 -0.069 0.000 0.957 127 T CB 0.214 69.075 68.868 -0.012 0.000 0.942 127 T HN 0.061 nan 8.240 nan 0.000 0.439 128 Y N 2.171 122.485 120.300 0.023 0.000 2.468 128 Y HA 0.678 5.228 4.550 -0.000 0.000 0.342 128 Y C -0.189 175.703 175.900 -0.014 0.000 1.021 128 Y CA -1.347 56.758 58.100 0.008 0.000 1.079 128 Y CB 2.146 40.607 38.460 0.001 0.000 1.226 128 Y HN 0.469 nan 8.280 nan 0.000 0.460 129 V N 3.536 123.534 119.914 0.141 0.000 2.349 129 V HA 0.250 4.370 4.120 -0.000 0.000 0.284 129 V C -0.493 175.632 176.094 0.051 0.000 1.014 129 V CA -1.078 61.261 62.300 0.064 0.000 0.826 129 V CB 1.342 33.188 31.823 0.038 0.000 1.009 129 V HN 0.615 nan 8.190 nan 0.000 0.431 130 V N 5.040 124.961 119.914 0.011 0.000 2.557 130 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 130 V C 1.474 177.576 176.094 0.014 0.000 1.026 130 V CA 1.721 64.021 62.300 -0.000 0.000 1.137 130 V CB 0.207 32.006 31.823 -0.040 0.000 0.917 130 V HN 1.288 nan 8.190 nan 0.000 0.484 131 G N 3.208 112.023 108.800 0.026 0.000 2.176 131 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.232 131 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.232 131 G C 0.196 175.119 174.900 0.039 0.000 0.986 131 G CA 0.141 45.260 45.100 0.032 0.000 0.643 131 G HN 0.719 nan 8.290 nan 0.000 0.522 132 V N -0.238 119.702 119.914 0.043 0.000 3.415 132 V HA 0.248 4.368 4.120 -0.000 0.000 0.204 132 V C 1.333 177.459 176.094 0.054 0.000 1.365 132 V CA 1.626 63.950 62.300 0.040 0.000 1.310 132 V CB 0.457 32.295 31.823 0.024 0.000 1.231 132 V HN 0.685 nan 8.190 nan 0.000 0.538 133 N N 0.108 118.859 118.700 0.084 0.000 2.217 133 N HA 0.008 4.748 4.740 -0.000 0.000 0.239 133 N C 1.242 176.903 175.510 0.251 0.000 1.330 133 N CA 0.363 53.487 53.050 0.124 0.000 0.838 133 N CB 0.286 38.816 38.487 0.071 0.000 1.287 133 N HN 0.404 nan 8.380 nan 0.000 0.498 134 E N 1.796 122.112 120.200 0.193 0.000 2.265 134 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 134 E C 0.458 177.153 176.600 0.158 0.000 0.996 134 E CA 1.367 57.868 56.400 0.168 0.000 0.832 134 E CB -0.076 29.641 29.700 0.029 0.000 0.756 134 E HN 0.543 nan 8.360 nan 0.000 0.491 135 E N 0.829 121.120 120.200 0.151 0.000 2.347 135 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 135 E C 1.886 178.591 176.600 0.174 0.000 1.008 135 E CA 1.022 57.501 56.400 0.132 0.000 0.852 135 E CB -0.407 29.347 29.700 0.090 0.000 0.783 135 E HN 0.463 nan 8.360 nan 0.000 0.505 136 G N 0.016 108.976 108.800 0.267 0.000 2.920 136 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.208 136 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.208 136 G C -0.198 174.970 174.900 0.446 0.000 1.159 136 G CA -0.426 44.850 45.100 0.292 0.000 0.784 136 G HN 0.214 nan 8.290 nan 0.000 0.535 137 Y N 2.458 122.868 120.300 0.183 0.000 2.511 137 Y HA 0.397 4.947 4.550 0.000 0.000 0.332 137 Y C 0.052 175.952 175.900 -0.000 0.000 1.177 137 Y CA -0.404 57.613 58.100 -0.137 0.000 1.422 137 Y CB 0.725 38.860 38.460 -0.540 0.000 1.271 137 Y HN -0.068 nan 8.280 nan 0.000 0.550 138 T N 6.152 120.321 114.554 -0.643 0.000 2.856 138 T HA 0.104 4.454 4.350 -0.000 0.000 0.283 138 T C 0.258 174.417 174.700 -0.901 0.000 1.008 138 T CA -0.436 61.331 62.100 -0.556 0.000 0.997 138 T CB 0.983 69.713 68.868 -0.230 0.000 0.992 138 T HN 0.738 nan 8.240 nan 0.000 0.454 139 H N 1.988 120.711 119.070 -0.578 0.000 2.563 139 H HA 0.292 4.848 4.556 -0.000 0.000 0.272 139 H C 1.568 176.798 175.328 -0.162 0.000 1.005 139 H CA 0.796 56.638 56.048 -0.343 0.000 1.171 139 H CB -0.154 29.571 29.762 -0.061 0.000 1.351 139 H HN 0.633 nan 8.280 nan 0.000 0.602 140 A N -0.224 122.321 122.820 -0.459 0.000 2.337 140 A HA 0.099 4.419 4.320 -0.000 0.000 0.227 140 A C 0.155 177.611 177.584 -0.214 0.000 1.259 140 A CA -0.154 51.661 52.037 -0.370 0.000 0.870 140 A CB -0.029 18.832 19.000 -0.230 0.000 0.927 140 A HN 0.282 nan 8.150 nan 0.000 0.497 141 D N -0.066 120.229 120.400 -0.175 0.000 2.339 141 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 141 D C 0.978 177.310 176.300 0.052 0.000 1.183 141 D CA 0.322 54.326 54.000 0.008 0.000 0.859 141 D CB 1.544 42.437 40.800 0.155 0.000 1.067 141 D HN 0.123 nan 8.370 nan 0.000 0.484 142 T N 2.297 116.878 114.554 0.045 0.000 2.985 142 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 142 T C 0.810 175.566 174.700 0.093 0.000 1.076 142 T CA 0.603 62.737 62.100 0.058 0.000 1.135 142 T CB 0.160 69.052 68.868 0.040 0.000 0.890 142 T HN 0.359 nan 8.240 nan 0.000 0.480 143 I N 1.350 121.987 120.570 0.112 0.000 2.571 143 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 143 I C -1.052 175.159 176.117 0.157 0.000 1.115 143 I CA -0.908 60.465 61.300 0.121 0.000 1.045 143 I CB 2.492 40.557 38.000 0.108 0.000 1.238 143 I HN -0.005 nan 8.210 nan 0.000 0.424 144 I N 3.417 124.077 120.570 0.150 0.000 2.797 144 I HA 0.486 4.656 4.170 -0.000 0.000 0.307 144 I C -0.120 176.084 176.117 0.145 0.000 1.033 144 I CA -0.680 60.732 61.300 0.186 0.000 1.071 144 I CB 2.272 40.344 38.000 0.121 0.000 1.255 144 I HN 0.467 nan 8.210 nan 0.000 0.445 145 S N 2.076 117.880 115.700 0.172 0.000 2.594 145 S HA 0.322 4.792 4.470 -0.000 0.000 0.296 145 S C -0.311 174.376 174.600 0.145 0.000 1.124 145 S CA -0.615 57.667 58.200 0.137 0.000 1.011 145 S CB 1.021 64.288 63.200 0.112 0.000 1.016 145 S HN 0.632 nan 8.310 nan 0.000 0.485 146 N N 3.594 122.373 118.700 0.133 0.000 2.327 146 N HA 0.485 5.225 4.740 -0.000 0.000 0.231 146 N C 0.467 176.094 175.510 0.195 0.000 1.130 146 N CA 0.694 53.799 53.050 0.092 0.000 0.845 146 N CB -0.078 38.373 38.487 -0.061 0.000 1.073 146 N HN 1.035 nan 8.380 nan 0.000 0.496 147 A N -0.796 122.138 122.820 0.190 0.000 6.359 147 A HA -0.174 4.146 4.320 -0.000 0.000 0.256 147 A C 0.495 178.241 177.584 0.269 0.000 2.122 147 A CA 0.611 52.758 52.037 0.184 0.000 0.707 147 A CB -2.029 17.056 19.000 0.141 0.000 1.048 147 A HN 0.810 nan 8.150 nan 0.000 0.373 148 S N -1.571 114.232 115.700 0.171 0.000 2.738 148 S HA 0.497 4.967 4.470 -0.000 0.000 0.284 148 S C 1.528 176.210 174.600 0.137 0.000 1.146 148 S CA 0.204 58.441 58.200 0.062 0.000 0.997 148 S CB 0.764 63.979 63.200 0.024 0.000 1.081 148 S HN 2.325 nan 8.310 nan 0.000 0.553 149 C N -0.522 118.767 119.300 -0.018 0.000 2.466 149 C HA 0.043 4.503 4.460 -0.000 0.000 0.278 149 C C 2.587 177.736 174.990 0.265 0.000 1.288 149 C CA 0.958 60.109 59.018 0.223 0.000 1.722 149 C CB -2.240 25.645 27.740 0.241 0.000 2.017 149 C HN 0.893 nan 8.230 nan 0.000 0.488 150 T N 1.394 116.082 114.554 0.223 0.000 2.821 150 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 150 T C 1.818 176.458 174.700 -0.099 0.000 1.046 150 T CA 2.253 64.351 62.100 -0.003 0.000 1.139 150 T CB -0.713 68.246 68.868 0.153 0.000 0.871 150 T HN 0.669 nan 8.240 nan 0.000 0.454 151 T N 1.963 116.519 114.554 0.003 0.000 2.867 151 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 151 T C 1.957 176.650 174.700 -0.011 0.000 1.057 151 T CA 1.069 63.163 62.100 -0.010 0.000 1.136 151 T CB -0.376 68.509 68.868 0.028 0.000 0.874 151 T HN 0.377 nan 8.240 nan 0.000 0.466 152 N N 0.002 118.731 118.700 0.049 0.000 2.270 152 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 152 N C 2.037 177.539 175.510 -0.013 0.000 1.016 152 N CA 0.819 53.900 53.050 0.052 0.000 0.870 152 N CB -0.239 38.336 38.487 0.146 0.000 0.979 152 N HN 0.435 nan 8.380 nan 0.000 0.431 153 C N -0.462 118.760 119.300 -0.130 0.000 2.475 153 C HA 0.166 4.626 4.460 -0.000 0.000 0.279 153 C C 2.360 177.338 174.990 -0.020 0.000 1.322 153 C CA 0.117 59.017 59.018 -0.196 0.000 1.734 153 C CB -1.082 26.185 27.740 -0.789 0.000 2.005 153 C HN 0.424 nan 8.230 nan 0.000 0.495 154 L N 2.259 123.415 121.223 -0.112 0.000 2.023 154 L HA 0.220 4.560 4.340 -0.000 0.000 0.205 154 L C 2.753 179.369 176.870 -0.424 0.000 1.073 154 L CA 2.439 57.149 54.840 -0.216 0.000 0.745 154 L CB -1.317 40.617 42.059 -0.209 0.000 0.900 154 L HN 0.375 nan 8.230 nan 0.000 0.435 155 A N 0.340 123.031 122.820 -0.216 0.000 1.870 155 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 155 A C 0.199 177.694 177.584 -0.148 0.000 1.224 155 A CA 2.560 54.494 52.037 -0.172 0.000 0.650 155 A CB -2.288 16.667 19.000 -0.075 0.000 0.836 155 A HN 0.427 nan 8.150 nan 0.000 0.454 156 P HA -0.231 nan 4.420 nan 0.000 0.216 156 P C 1.482 178.843 177.300 0.103 0.000 1.167 156 P CA 2.046 65.172 63.100 0.043 0.000 0.914 156 P CB -0.326 31.424 31.700 0.084 0.000 0.793 157 F N -2.353 117.584 119.950 -0.021 0.000 2.558 157 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 157 F C 1.720 177.638 175.800 0.196 0.000 1.119 157 F CA 0.434 58.460 58.000 0.044 0.000 1.451 157 F CB -1.675 37.087 39.000 -0.397 0.000 1.091 157 F HN -0.267 nan 8.300 nan 0.000 0.563 158 V N 1.506 121.128 119.914 -0.487 0.000 2.270 158 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 158 V C 2.774 178.832 176.094 -0.060 0.000 1.043 158 V CA 2.240 64.335 62.300 -0.341 0.000 1.014 158 V CB -0.657 30.917 31.823 -0.414 0.000 0.645 158 V HN 0.455 nan 8.190 nan 0.000 0.447 159 K N -0.004 120.372 120.400 -0.040 0.000 2.020 159 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 159 K C 2.053 178.700 176.600 0.078 0.000 1.050 159 K CA 2.264 58.561 56.287 0.018 0.000 0.929 159 K CB -0.339 32.174 32.500 0.022 0.000 0.714 159 K HN 0.324 nan 8.250 nan 0.000 0.443 160 V N 1.897 121.904 119.914 0.155 0.000 2.295 160 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 160 V C 2.482 178.692 176.094 0.193 0.000 1.049 160 V CA 1.747 64.164 62.300 0.194 0.000 1.024 160 V CB -0.393 31.635 31.823 0.342 0.000 0.648 160 V HN 0.356 nan 8.190 nan 0.000 0.447 161 L N -0.036 121.341 121.223 0.256 0.000 2.042 161 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 161 L C 2.404 179.405 176.870 0.218 0.000 1.076 161 L CA 2.184 57.172 54.840 0.248 0.000 0.749 161 L CB -0.571 41.611 42.059 0.205 0.000 0.893 161 L HN 0.436 nan 8.230 nan 0.000 0.432 162 D N -0.755 119.715 120.400 0.117 0.000 2.097 162 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 162 D C 2.230 178.564 176.300 0.056 0.000 0.984 162 D CA 1.274 55.318 54.000 0.073 0.000 0.826 162 D CB 0.104 40.922 40.800 0.030 0.000 0.973 162 D HN 0.261 nan 8.370 nan 0.000 0.460 163 Q N -0.115 119.708 119.800 0.040 0.000 1.975 163 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 163 Q C 2.203 178.161 176.000 -0.070 0.000 0.990 163 Q CA 1.498 57.297 55.803 -0.007 0.000 0.845 163 Q CB -0.082 28.654 28.738 -0.003 0.000 0.913 163 Q HN 0.248 nan 8.270 nan 0.000 0.420 164 K N -0.844 119.483 120.400 -0.121 0.000 2.288 164 K HA -0.044 4.276 4.320 -0.000 0.000 0.201 164 K C 1.063 177.216 176.600 -0.745 0.000 1.048 164 K CA 0.837 56.855 56.287 -0.449 0.000 0.956 164 K CB 0.299 32.429 32.500 -0.615 0.000 0.746 164 K HN 0.151 nan 8.250 nan 0.000 0.461 165 F N -0.863 119.059 119.950 -0.048 0.000 2.876 165 F HA 0.265 4.792 4.527 -0.000 0.000 0.344 165 F C 0.534 176.322 175.800 -0.020 0.000 1.029 165 F CA -0.182 57.796 58.000 -0.037 0.000 1.154 165 F CB 1.130 40.102 39.000 -0.048 0.000 1.040 165 F HN -0.056 nan 8.300 nan 0.000 0.576 166 G N 2.714 111.598 108.800 0.140 0.000 2.788 166 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 166 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 166 G C -0.384 174.565 174.900 0.080 0.000 1.008 166 G CA -0.694 44.454 45.100 0.080 0.000 1.220 166 G HN 0.250 nan 8.290 nan 0.000 0.506 167 I N 2.587 123.194 120.570 0.062 0.000 2.505 167 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 167 I C 1.887 178.019 176.117 0.023 0.000 1.104 167 I CA -0.314 61.009 61.300 0.039 0.000 1.387 167 I CB 0.546 38.559 38.000 0.020 0.000 1.404 167 I HN 0.452 nan 8.210 nan 0.000 0.528 168 I N 6.157 126.740 120.570 0.022 0.000 2.339 168 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 168 I C 0.210 176.331 176.117 0.006 0.000 1.096 168 I CA 0.904 62.212 61.300 0.014 0.000 1.408 168 I CB -0.055 37.954 38.000 0.016 0.000 1.092 168 I HN 0.619 nan 8.210 nan 0.000 0.423 169 K N -0.306 120.097 120.400 0.004 0.000 2.774 169 K HA 0.648 4.968 4.320 -0.000 0.000 0.283 169 K C -0.814 175.785 176.600 -0.003 0.000 1.050 169 K CA -0.674 55.611 56.287 -0.002 0.000 0.872 169 K CB 0.541 33.040 32.500 -0.002 0.000 1.434 169 K HN 0.062 nan 8.250 nan 0.000 0.372 170 G N 0.047 108.842 108.800 -0.008 0.000 2.559 170 G HA2 0.673 4.633 3.960 -0.000 0.000 0.291 170 G HA3 0.673 4.633 3.960 -0.000 0.000 0.291 170 G C -1.599 173.296 174.900 -0.009 0.000 1.424 170 G CA -0.398 44.698 45.100 -0.006 0.000 0.786 170 G HN 1.088 nan 8.290 nan 0.000 0.485 171 T N -1.713 112.838 114.554 -0.005 0.000 2.861 171 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 171 T C -0.233 174.466 174.700 -0.001 0.000 1.003 171 T CA -0.743 61.353 62.100 -0.006 0.000 0.977 171 T CB 1.715 70.581 68.868 -0.004 0.000 0.996 171 T HN 1.199 nan 8.240 nan 0.000 0.448 172 M N 0.349 119.948 119.600 -0.002 0.000 2.598 172 M HA 0.848 5.328 4.480 -0.000 0.000 0.317 172 M C -0.883 175.422 176.300 0.009 0.000 1.179 172 M CA -0.519 54.785 55.300 0.007 0.000 0.936 172 M CB 1.718 34.320 32.600 0.004 0.000 1.713 172 M HN 0.448 nan 8.290 nan 0.000 0.460 173 T N 0.940 115.501 114.554 0.013 0.000 2.879 173 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 173 T C -1.106 173.612 174.700 0.030 0.000 0.993 173 T CA -0.603 61.507 62.100 0.015 0.000 0.975 173 T CB 1.572 70.443 68.868 0.004 0.000 0.981 173 T HN 0.846 nan 8.240 nan 0.000 0.439 174 T N 2.228 116.817 114.554 0.059 0.000 2.770 174 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 174 T C -0.242 174.522 174.700 0.106 0.000 0.988 174 T CA -0.360 61.807 62.100 0.112 0.000 0.957 174 T CB 0.515 69.506 68.868 0.204 0.000 0.930 174 T HN 0.471 nan 8.240 nan 0.000 0.443 175 T N 6.182 120.777 114.554 0.070 0.000 2.875 175 T HA 0.232 4.582 4.350 -0.000 0.000 0.307 175 T C -0.515 174.227 174.700 0.069 0.000 1.013 175 T CA -0.330 61.801 62.100 0.051 0.000 0.970 175 T CB -0.422 68.446 68.868 -0.001 0.000 0.986 175 T HN 0.549 nan 8.240 nan 0.000 0.536 176 H N 2.020 121.083 119.070 -0.012 0.000 2.472 176 H HA 0.448 5.004 4.556 -0.000 0.000 0.338 176 H C 0.127 175.413 175.328 -0.070 0.000 1.133 176 H CA -0.508 55.507 56.048 -0.055 0.000 1.216 176 H CB 1.427 31.185 29.762 -0.007 0.000 1.497 176 H HN 0.437 nan 8.280 nan 0.000 0.500 177 S N 3.037 118.709 115.700 -0.047 0.000 2.580 177 S HA 0.023 4.493 4.470 -0.000 0.000 0.266 177 S C -0.345 174.318 174.600 0.104 0.000 1.354 177 S CA -0.303 57.833 58.200 -0.106 0.000 1.008 177 S CB 0.005 63.020 63.200 -0.308 0.000 0.898 177 S HN 0.500 nan 8.310 nan 0.000 0.555 178 Y N -0.119 120.244 120.300 0.104 0.000 2.299 178 Y HA 0.620 5.169 4.550 -0.000 0.000 0.335 178 Y C 0.672 176.622 175.900 0.082 0.000 1.287 178 Y CA -0.901 57.247 58.100 0.080 0.000 1.424 178 Y CB -0.283 38.202 38.460 0.042 0.000 1.326 178 Y HN 0.655 nan 8.280 nan 0.000 0.567 179 T N -3.166 111.571 114.554 0.304 0.000 2.841 179 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 179 T C 0.992 175.786 174.700 0.156 0.000 1.166 179 T CA -0.551 61.669 62.100 0.200 0.000 1.007 179 T CB 1.175 70.110 68.868 0.111 0.000 1.253 179 T HN 0.975 nan 8.240 nan 0.000 0.511 180 G N 0.308 109.173 108.800 0.110 0.000 2.550 180 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.222 180 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.222 180 G C 1.008 175.944 174.900 0.061 0.000 1.113 180 G CA 1.503 46.646 45.100 0.073 0.000 0.748 180 G HN 0.916 nan 8.290 nan 0.000 0.585 181 D N -0.297 120.146 120.400 0.071 0.000 2.263 181 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 181 D C 1.651 178.060 176.300 0.182 0.000 0.971 181 D CA 0.457 54.516 54.000 0.098 0.000 0.867 181 D CB 0.049 40.913 40.800 0.108 0.000 0.929 181 D HN 0.436 nan 8.370 nan 0.000 0.492 182 Q N -0.162 119.718 119.800 0.134 0.000 2.249 182 Q HA 0.344 4.684 4.340 -0.000 0.000 0.226 182 Q C -0.229 175.818 176.000 0.078 0.000 0.983 182 Q CA -0.729 55.145 55.803 0.118 0.000 0.930 182 Q CB 0.957 29.731 28.738 0.060 0.000 1.193 182 Q HN -0.033 nan 8.270 nan 0.000 0.508 183 R N 1.211 121.746 120.500 0.059 0.000 2.404 183 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 183 R C 0.644 176.915 176.300 -0.048 0.000 1.025 183 R CA -0.371 55.740 56.100 0.019 0.000 0.991 183 R CB 0.622 30.945 30.300 0.038 0.000 1.053 183 R HN 0.581 nan 8.270 nan 0.000 0.479 184 L N 2.229 123.416 121.223 -0.060 0.000 2.072 184 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 184 L C 0.183 177.007 176.870 -0.075 0.000 1.079 184 L CA 1.859 56.639 54.840 -0.099 0.000 0.752 184 L CB 0.076 42.089 42.059 -0.076 0.000 0.906 184 L HN 0.457 nan 8.230 nan 0.000 0.436 185 L N -0.600 120.597 121.223 -0.043 0.000 2.393 185 L HA 0.326 4.666 4.340 -0.000 0.000 0.260 185 L C -0.842 176.018 176.870 -0.016 0.000 1.002 185 L CA -1.182 53.640 54.840 -0.031 0.000 0.818 185 L CB 1.639 43.683 42.059 -0.025 0.000 1.369 185 L HN -0.196 nan 8.230 nan 0.000 0.412 186 D N 2.656 123.048 120.400 -0.013 0.000 2.854 186 D HA 0.235 4.875 4.640 -0.000 0.000 0.243 186 D C -0.045 176.257 176.300 0.003 0.000 1.243 186 D CA 0.774 54.771 54.000 -0.004 0.000 0.883 186 D CB 0.377 41.174 40.800 -0.005 0.000 1.145 186 D HN 0.618 nan 8.370 nan 0.000 0.555 187 A N 1.907 124.736 122.820 0.015 0.000 2.525 187 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 187 A C 0.084 177.691 177.584 0.038 0.000 1.268 187 A CA -0.656 51.393 52.037 0.019 0.000 0.712 187 A CB 0.771 19.779 19.000 0.013 0.000 1.320 187 A HN 0.367 nan 8.150 nan 0.000 0.456 191 R N 0.554 121.224 120.500 0.284 0.000 2.081 191 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 191 R C 0.372 176.797 176.300 0.207 0.000 1.131 191 R CA 1.413 57.628 56.100 0.191 0.000 0.960 191 R CB -0.015 30.357 30.300 0.120 0.000 0.856 191 R HN 0.384 nan 8.270 nan 0.000 0.436 192 D N 0.479 121.071 120.400 0.319 0.000 2.352 192 D HA 0.006 4.646 4.640 -0.000 0.000 0.245 192 D C 0.854 177.079 176.300 -0.124 0.000 1.224 192 D CA 0.021 53.986 54.000 -0.058 0.000 0.879 192 D CB 0.724 41.337 40.800 -0.312 0.000 1.057 192 D HN 0.075 nan 8.370 nan 0.000 0.491 193 L N 3.609 124.805 121.223 -0.045 0.000 2.353 193 L HA -0.131 4.209 4.340 -0.000 0.000 0.220 193 L C 2.433 179.262 176.870 -0.070 0.000 1.133 193 L CA 0.724 55.542 54.840 -0.036 0.000 0.798 193 L CB -0.053 41.997 42.059 -0.015 0.000 0.922 193 L HN 0.301 nan 8.230 nan 0.000 0.445 194 R N -0.224 120.212 120.500 -0.107 0.000 2.080 194 R HA -0.006 4.334 4.340 -0.000 0.000 0.222 194 R C 2.247 178.460 176.300 -0.145 0.000 1.107 194 R CA 0.554 56.595 56.100 -0.098 0.000 0.980 194 R CB -0.145 30.105 30.300 -0.082 0.000 0.879 194 R HN 0.304 nan 8.270 nan 0.000 0.439 195 R N 0.706 121.035 120.500 -0.284 0.000 2.189 195 R HA 0.019 4.359 4.340 -0.000 0.000 0.223 195 R C 2.055 178.214 176.300 -0.236 0.000 1.092 195 R CA 0.918 56.795 56.100 -0.372 0.000 0.989 195 R CB -0.159 29.630 30.300 -0.852 0.000 0.876 195 R HN 0.162 nan 8.270 nan 0.000 0.457 196 A N 1.186 123.908 122.820 -0.163 0.000 2.121 196 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 196 A C 0.623 178.207 177.584 -0.001 0.000 1.154 196 A CA 0.766 52.813 52.037 0.017 0.000 0.679 196 A CB -0.050 18.974 19.000 0.040 0.000 0.795 196 A HN 0.024 nan 8.150 nan 0.000 0.458 197 R N -0.244 120.236 120.500 -0.033 0.000 2.500 197 R HA 0.493 4.833 4.340 -0.000 0.000 0.275 197 R C 0.306 176.588 176.300 -0.030 0.000 1.051 197 R CA 0.102 56.187 56.100 -0.025 0.000 1.088 197 R CB -0.113 30.171 30.300 -0.028 0.000 1.063 197 R HN 0.216 nan 8.270 nan 0.000 0.511 198 A N 1.791 124.593 122.820 -0.031 0.000 2.572 198 A HA 0.125 4.445 4.320 -0.000 0.000 0.256 198 A C 1.429 178.974 177.584 -0.064 0.000 1.041 198 A CA 0.809 52.816 52.037 -0.050 0.000 0.790 198 A CB -0.154 18.821 19.000 -0.042 0.000 0.947 198 A HN 0.861 nan 8.150 nan 0.000 0.518 199 A N 2.401 125.152 122.820 -0.115 0.000 1.877 199 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 199 A C 2.007 179.517 177.584 -0.124 0.000 1.186 199 A CA 1.957 53.908 52.037 -0.143 0.000 0.620 199 A CB -0.894 17.915 19.000 -0.319 0.000 0.822 199 A HN 0.984 nan 8.150 nan 0.000 0.443 200 C N -0.425 118.753 119.300 -0.203 0.000 2.522 200 C HA 0.240 4.700 4.460 -0.000 0.000 0.271 200 C C 2.164 177.156 174.990 0.003 0.000 1.425 200 C CA 0.307 59.286 59.018 -0.065 0.000 1.751 200 C CB -1.526 26.160 27.740 -0.090 0.000 1.775 200 C HN 0.561 nan 8.230 nan 0.000 0.557 201 L N 0.050 121.265 121.223 -0.014 0.000 2.515 201 L HA 0.183 4.523 4.340 -0.000 0.000 0.223 201 L C 0.160 177.038 176.870 0.013 0.000 1.079 201 L CA 0.688 55.528 54.840 0.001 0.000 0.857 201 L CB -0.304 41.749 42.059 -0.011 0.000 1.050 201 L HN 0.357 nan 8.230 nan 0.000 0.476 202 N N -0.569 118.140 118.700 0.015 0.000 2.545 202 N HA 0.507 5.247 4.740 -0.000 0.000 0.289 202 N C -0.918 174.613 175.510 0.035 0.000 1.279 202 N CA -0.633 52.428 53.050 0.019 0.000 0.824 202 N CB 1.932 40.422 38.487 0.005 0.000 1.395 202 N HN -0.105 nan 8.380 nan 0.000 0.526 203 I N 1.215 121.802 120.570 0.028 0.000 2.307 203 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 203 I C -0.812 175.317 176.117 0.019 0.000 1.021 203 I CA -0.737 60.582 61.300 0.033 0.000 1.224 203 I CB 0.890 38.906 38.000 0.026 0.000 1.376 203 I HN 0.124 nan 8.210 nan 0.000 0.470 204 V N 9.117 129.044 119.914 0.022 0.000 2.304 204 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 204 V C -2.159 173.930 176.094 -0.008 0.000 1.036 204 V CA -1.760 60.540 62.300 -0.001 0.000 0.840 204 V CB 0.690 32.507 31.823 -0.010 0.000 1.036 204 V HN 0.534 nan 8.190 nan 0.000 0.466 205 P HA 0.300 nan 4.420 nan 0.000 0.268 205 P C -0.131 177.151 177.300 -0.031 0.000 1.205 205 P CA 0.422 63.514 63.100 -0.014 0.000 0.771 205 P CB 0.728 32.420 31.700 -0.013 0.000 0.858 206 T N 0.518 115.054 114.554 -0.030 0.000 2.885 206 T HA 0.417 4.767 4.350 -0.000 0.000 0.322 206 T C -0.842 173.839 174.700 -0.033 0.000 1.387 206 T CA -0.585 61.488 62.100 -0.045 0.000 1.041 206 T CB 0.551 69.380 68.868 -0.065 0.000 1.287 206 T HN 0.330 nan 8.240 nan 0.000 0.491 207 S N 1.813 117.494 115.700 -0.032 0.000 2.564 207 S HA 0.550 5.020 4.470 -0.000 0.000 0.278 207 S C 0.112 174.698 174.600 -0.023 0.000 1.333 207 S CA -0.254 57.933 58.200 -0.022 0.000 1.048 207 S CB 1.087 64.276 63.200 -0.017 0.000 0.900 207 S HN 0.812 nan 8.310 nan 0.000 0.505 208 T N 1.397 115.941 114.554 -0.015 0.000 2.863 208 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 208 T C 1.027 175.721 174.700 -0.009 0.000 1.009 208 T CA -0.159 61.933 62.100 -0.013 0.000 0.989 208 T CB 1.086 69.953 68.868 -0.001 0.000 1.004 208 T HN 0.808 nan 8.240 nan 0.000 0.455 209 G N 1.870 110.665 108.800 -0.008 0.000 2.656 209 G HA2 0.289 4.249 3.960 -0.000 0.000 0.211 209 G HA3 0.289 4.249 3.960 -0.000 0.000 0.211 209 G C 1.775 176.670 174.900 -0.008 0.000 1.137 209 G CA 0.712 45.808 45.100 -0.007 0.000 0.802 209 G HN 1.024 nan 8.290 nan 0.000 0.527 210 A N 1.545 124.362 122.820 -0.005 0.000 2.001 210 A HA -0.107 4.213 4.320 -0.000 0.000 0.224 210 A C 2.737 180.305 177.584 -0.027 0.000 1.203 210 A CA 2.822 54.852 52.037 -0.011 0.000 0.667 210 A CB -0.905 18.092 19.000 -0.005 0.000 0.823 210 A HN 0.927 nan 8.150 nan 0.000 0.473 211 A N -0.574 122.231 122.820 -0.025 0.000 1.851 211 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 211 A C 2.108 179.672 177.584 -0.033 0.000 1.195 211 A CA 1.890 53.908 52.037 -0.033 0.000 0.622 211 A CB -0.491 18.495 19.000 -0.023 0.000 0.831 211 A HN 0.588 nan 8.150 nan 0.000 0.444 212 K N -0.309 120.077 120.400 -0.024 0.000 2.217 212 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 212 K C 2.140 178.725 176.600 -0.024 0.000 1.051 212 K CA 0.800 57.074 56.287 -0.022 0.000 0.952 212 K CB -0.241 32.249 32.500 -0.016 0.000 0.736 212 K HN 0.443 nan 8.250 nan 0.000 0.453 213 A N 1.219 124.025 122.820 -0.023 0.000 1.969 213 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 213 A C 2.315 179.881 177.584 -0.031 0.000 1.169 213 A CA 1.064 53.089 52.037 -0.021 0.000 0.635 213 A CB -0.528 18.467 19.000 -0.009 0.000 0.810 213 A HN 0.053 nan 8.150 nan 0.000 0.445 214 V N 0.029 119.917 119.914 -0.044 0.000 2.392 214 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 214 V C 2.995 179.059 176.094 -0.050 0.000 1.059 214 V CA 1.839 64.104 62.300 -0.059 0.000 1.051 214 V CB -1.300 30.471 31.823 -0.086 0.000 0.658 214 V HN 0.608 nan 8.190 nan 0.000 0.455 215 A N -0.252 122.542 122.820 -0.043 0.000 1.978 215 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 215 A C 2.223 179.784 177.584 -0.040 0.000 1.170 215 A CA 1.709 53.724 52.037 -0.038 0.000 0.636 215 A CB -0.461 18.520 19.000 -0.031 0.000 0.810 215 A HN 0.525 nan 8.150 nan 0.000 0.448 216 L N -0.220 120.978 121.223 -0.043 0.000 1.994 216 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 216 L C 2.621 179.450 176.870 -0.068 0.000 1.071 216 L CA 1.790 56.596 54.840 -0.057 0.000 0.745 216 L CB -0.672 41.351 42.059 -0.060 0.000 0.892 216 L HN 0.447 nan 8.230 nan 0.000 0.431 217 V N -3.118 116.762 119.914 -0.057 0.000 3.041 217 V HA 0.005 4.125 4.120 -0.000 0.000 0.260 217 V C 1.025 177.099 176.094 -0.033 0.000 1.105 217 V CA 0.691 62.963 62.300 -0.048 0.000 1.125 217 V CB -0.323 31.483 31.823 -0.028 0.000 0.730 217 V HN 0.282 nan 8.190 nan 0.000 0.479 218 L N 0.476 121.677 121.223 -0.036 0.000 2.470 218 L HA 0.391 4.731 4.340 -0.000 0.000 0.256 218 L C -1.931 174.921 176.870 -0.029 0.000 1.357 218 L CA -1.369 53.454 54.840 -0.029 0.000 0.902 218 L CB 1.813 43.851 42.059 -0.036 0.000 1.121 218 L HN 0.029 nan 8.230 nan 0.000 0.507 219 P HA -0.252 nan 4.420 nan 0.000 0.218 219 P C 1.436 178.724 177.300 -0.019 0.000 1.152 219 P CA 1.141 64.227 63.100 -0.023 0.000 0.857 219 P CB 0.260 31.947 31.700 -0.021 0.000 0.787 220 Q N -0.875 118.915 119.800 -0.016 0.000 2.364 220 Q HA -0.073 4.267 4.340 -0.000 0.000 0.209 220 Q C 1.460 177.452 176.000 -0.014 0.000 0.977 220 Q CA 1.042 56.838 55.803 -0.012 0.000 0.885 220 Q CB -0.419 28.314 28.738 -0.008 0.000 0.941 220 Q HN 0.354 nan 8.270 nan 0.000 0.464 221 L N 0.367 121.578 121.223 -0.021 0.000 2.653 221 L HA 0.154 4.494 4.340 -0.000 0.000 0.231 221 L C 0.889 177.745 176.870 -0.024 0.000 1.153 221 L CA -0.226 54.599 54.840 -0.024 0.000 0.933 221 L CB 0.051 42.088 42.059 -0.037 0.000 1.175 221 L HN -0.172 nan 8.230 nan 0.000 0.473 222 K N 1.840 122.227 120.400 -0.021 0.000 2.491 222 K HA -0.009 4.311 4.320 -0.000 0.000 0.279 222 K C 1.134 177.724 176.600 -0.016 0.000 1.026 222 K CA 1.093 57.368 56.287 -0.019 0.000 1.070 222 K CB 0.418 32.908 32.500 -0.017 0.000 0.887 222 K HN 0.340 nan 8.250 nan 0.000 0.481 223 G N 4.151 112.941 108.800 -0.016 0.000 2.166 223 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 223 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 223 G C 0.656 175.549 174.900 -0.013 0.000 0.986 223 G CA 0.945 46.037 45.100 -0.013 0.000 0.683 223 G HN 0.760 nan 8.290 nan 0.000 0.527 224 K N -1.034 119.356 120.400 -0.016 0.000 2.354 224 K HA 0.425 4.745 4.320 -0.000 0.000 0.194 224 K C 0.984 177.574 176.600 -0.017 0.000 1.038 224 K CA 0.279 56.557 56.287 -0.014 0.000 1.052 224 K CB 0.498 32.989 32.500 -0.014 0.000 0.861 224 K HN 0.420 nan 8.250 nan 0.000 0.535 225 L N 0.103 121.313 121.223 -0.022 0.000 2.283 225 L HA 0.479 4.819 4.340 -0.000 0.000 0.259 225 L C -0.524 176.334 176.870 -0.021 0.000 1.027 225 L CA -1.157 53.667 54.840 -0.025 0.000 0.828 225 L CB 1.740 43.775 42.059 -0.039 0.000 1.380 225 L HN -0.023 nan 8.230 nan 0.000 0.425 226 N N -0.804 117.885 118.700 -0.019 0.000 4.107 226 N HA 0.540 5.280 4.740 -0.000 0.000 0.213 226 N C -1.528 173.975 175.510 -0.011 0.000 1.216 226 N CA 0.133 53.174 53.050 -0.015 0.000 0.925 226 N CB 2.504 40.984 38.487 -0.011 0.000 1.541 226 N HN 0.856 nan 8.380 nan 0.000 0.524 227 G N 0.227 109.022 108.800 -0.009 0.000 2.489 227 G HA2 0.577 4.537 3.960 -0.000 0.000 0.305 227 G HA3 0.577 4.537 3.960 -0.000 0.000 0.305 227 G C -1.388 173.511 174.900 -0.002 0.000 1.311 227 G CA -0.450 44.647 45.100 -0.004 0.000 0.813 227 G HN 0.551 nan 8.290 nan 0.000 0.480 228 I N -2.487 118.085 120.570 0.003 0.000 3.239 228 I HA 0.954 5.124 4.170 -0.000 0.000 0.314 228 I C -0.255 175.869 176.117 0.012 0.000 1.126 228 I CA -1.768 59.534 61.300 0.002 0.000 0.973 228 I CB 1.242 39.242 38.000 -0.001 0.000 1.252 228 I HN 1.191 nan 8.210 nan 0.000 0.463 229 A N 2.781 125.606 122.820 0.008 0.000 2.374 229 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 229 A C -1.109 176.486 177.584 0.018 0.000 1.094 229 A CA -0.644 51.406 52.037 0.022 0.000 0.765 229 A CB 1.492 20.491 19.000 -0.001 0.000 1.268 229 A HN 0.717 nan 8.150 nan 0.000 0.438 230 L N 3.086 124.332 121.223 0.039 0.000 2.427 230 L HA 0.373 4.713 4.340 -0.000 0.000 0.264 230 L C -0.333 176.572 176.870 0.058 0.000 0.989 230 L CA -0.806 54.055 54.840 0.035 0.000 0.865 230 L CB 1.281 43.358 42.059 0.029 0.000 1.209 230 L HN 0.648 nan 8.230 nan 0.000 0.430 231 R N 2.714 123.246 120.500 0.052 0.000 2.347 231 R HA 0.415 4.755 4.340 -0.000 0.000 0.304 231 R C -0.310 176.049 176.300 0.099 0.000 1.072 231 R CA -0.195 55.958 56.100 0.088 0.000 0.980 231 R CB 1.221 31.566 30.300 0.075 0.000 0.986 231 R HN 0.431 nan 8.270 nan 0.000 0.448 232 V N 0.614 120.595 119.914 0.111 0.000 3.001 232 V HA 0.498 4.618 4.120 -0.000 0.000 0.314 232 V C -2.336 173.855 176.094 0.161 0.000 1.099 232 V CA -2.869 59.497 62.300 0.109 0.000 0.989 232 V CB 2.241 34.103 31.823 0.065 0.000 1.040 232 V HN 0.424 nan 8.190 nan 0.000 0.434 233 P HA 0.085 nan 4.420 nan 0.000 0.234 233 P C -0.115 177.277 177.300 0.153 0.000 1.457 233 P CA 1.061 64.338 63.100 0.295 0.000 0.891 233 P CB -0.962 30.845 31.700 0.178 0.000 1.734 234 T N -4.451 110.003 114.554 -0.167 0.000 2.952 234 T HA 0.416 4.766 4.350 -0.000 0.000 0.305 234 T C -2.647 171.549 174.700 -0.840 0.000 1.064 234 T CA -2.484 59.421 62.100 -0.325 0.000 1.008 234 T CB 2.390 71.161 68.868 -0.162 0.000 1.078 234 T HN -0.311 nan 8.240 nan 0.000 0.459 235 P HA 0.034 nan 4.420 nan 0.000 0.215 235 P C 0.220 177.320 177.300 -0.334 0.000 1.157 235 P CA 1.114 63.907 63.100 -0.511 0.000 0.868 235 P CB 0.166 31.769 31.700 -0.162 0.000 0.788 236 N N -3.309 115.244 118.700 -0.244 0.000 2.902 236 N HA 0.403 5.143 4.740 -0.000 0.000 0.268 236 N C -1.777 173.613 175.510 -0.201 0.000 1.450 236 N CA -0.744 52.192 53.050 -0.191 0.000 0.819 236 N CB 1.221 39.645 38.487 -0.105 0.000 1.540 236 N HN -0.316 nan 8.380 nan 0.000 0.545 237 V N 0.263 120.049 119.914 -0.214 0.000 3.480 237 V HA -0.158 3.962 4.120 -0.000 0.000 0.494 237 V C -0.635 175.276 176.094 -0.305 0.000 0.682 237 V CA 0.623 62.806 62.300 -0.195 0.000 2.039 237 V CB -1.529 30.263 31.823 -0.052 0.000 2.474 237 V HN 0.728 nan 8.190 nan 0.000 0.505 238 S N 2.820 118.170 115.700 -0.583 0.000 2.806 238 S HA 0.923 5.393 4.470 -0.000 0.000 0.315 238 S C -0.429 174.001 174.600 -0.284 0.000 1.127 238 S CA -0.271 57.556 58.200 -0.622 0.000 0.918 238 S CB 2.551 65.015 63.200 -1.227 0.000 1.240 238 S HN 1.380 nan 8.310 nan 0.000 0.552 239 V N 1.088 120.947 119.914 -0.091 0.000 2.851 239 V HA 0.642 4.762 4.120 -0.000 0.000 0.307 239 V C -1.232 174.894 176.094 0.053 0.000 1.129 239 V CA -0.555 61.690 62.300 -0.092 0.000 0.932 239 V CB 1.905 33.373 31.823 -0.591 0.000 1.024 239 V HN 0.650 nan 8.190 nan 0.000 0.426 240 V N 5.287 125.210 119.914 0.016 0.000 2.427 240 V HA 0.633 4.753 4.120 -0.000 0.000 0.286 240 V C -0.745 175.296 176.094 -0.088 0.000 1.034 240 V CA -0.139 62.165 62.300 0.008 0.000 0.893 240 V CB 1.884 33.720 31.823 0.021 0.000 0.982 240 V HN 1.026 nan 8.190 nan 0.000 0.452 241 D N 5.618 125.991 120.400 -0.044 0.000 2.460 241 D HA 0.340 4.980 4.640 -0.000 0.000 0.232 241 D C -0.966 175.338 176.300 0.007 0.000 1.079 241 D CA -0.334 53.631 54.000 -0.059 0.000 0.864 241 D CB 1.317 42.077 40.800 -0.067 0.000 1.048 241 D HN 0.456 nan 8.370 nan 0.000 0.523 242 L N 4.682 125.938 121.223 0.056 0.000 2.282 242 L HA 0.589 4.929 4.340 -0.000 0.000 0.288 242 L C -1.507 175.402 176.870 0.065 0.000 1.033 242 L CA -0.640 54.257 54.840 0.095 0.000 0.807 242 L CB 1.620 43.816 42.059 0.228 0.000 1.209 242 L HN 0.179 nan 8.230 nan 0.000 0.423 243 V N 6.291 126.224 119.914 0.033 0.000 2.378 243 V HA 0.602 4.722 4.120 -0.000 0.000 0.288 243 V C -0.647 175.456 176.094 0.015 0.000 1.016 243 V CA -0.502 61.809 62.300 0.019 0.000 0.840 243 V CB 1.750 33.577 31.823 0.006 0.000 0.994 243 V HN 0.644 nan 8.190 nan 0.000 0.431 244 V N 5.890 125.813 119.914 0.014 0.000 2.709 244 V HA 0.556 4.676 4.120 -0.000 0.000 0.308 244 V C -0.501 175.593 176.094 -0.000 0.000 1.062 244 V CA -0.430 61.874 62.300 0.007 0.000 0.901 244 V CB 2.045 33.875 31.823 0.011 0.000 1.003 244 V HN 0.967 nan 8.190 nan 0.000 0.425 245 Q N 4.644 124.446 119.800 0.003 0.000 2.331 245 Q HA 0.616 4.956 4.340 -0.000 0.000 0.257 245 Q C -0.586 175.423 176.000 0.015 0.000 0.957 245 Q CA -0.505 55.302 55.803 0.005 0.000 0.923 245 Q CB 1.721 30.463 28.738 0.008 0.000 1.212 245 Q HN 0.933 nan 8.270 nan 0.000 0.443 246 V N 0.809 120.735 119.914 0.019 0.000 3.336 246 V HA 0.456 4.576 4.120 -0.000 0.000 0.314 246 V C 0.726 176.859 176.094 0.065 0.000 1.088 246 V CA -0.008 62.324 62.300 0.052 0.000 1.033 246 V CB 1.239 33.105 31.823 0.072 0.000 1.181 246 V HN 0.858 nan 8.190 nan 0.000 0.449 247 S N -0.347 115.406 115.700 0.089 0.000 2.356 247 S HA 0.147 4.617 4.470 -0.000 0.000 0.219 247 S C 0.994 175.647 174.600 0.087 0.000 1.036 247 S CA 0.526 58.769 58.200 0.072 0.000 0.965 247 S CB -0.305 62.931 63.200 0.058 0.000 0.864 247 S HN 0.757 nan 8.310 nan 0.000 0.471 248 K N 2.475 122.956 120.400 0.135 0.000 2.227 248 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 248 K C -0.567 176.148 176.600 0.192 0.000 1.041 248 K CA -0.293 56.082 56.287 0.146 0.000 0.905 248 K CB 1.185 33.762 32.500 0.127 0.000 1.068 248 K HN 0.236 nan 8.250 nan 0.000 0.470 249 K N 1.374 121.858 120.400 0.140 0.000 2.527 249 K HA -0.005 4.315 4.320 -0.000 0.000 0.278 249 K C 0.359 177.089 176.600 0.216 0.000 0.981 249 K CA 0.695 57.065 56.287 0.139 0.000 1.009 249 K CB 0.529 33.091 32.500 0.103 0.000 0.895 249 K HN 0.494 nan 8.250 nan 0.000 0.493 250 T N 1.215 115.888 114.554 0.198 0.000 2.731 250 T HA 0.659 5.009 4.350 -0.000 0.000 0.300 250 T C -1.932 172.965 174.700 0.329 0.000 1.283 250 T CA -0.823 61.440 62.100 0.271 0.000 1.005 250 T CB 0.554 69.440 68.868 0.031 0.000 1.420 250 T HN 0.417 nan 8.240 nan 0.000 0.503 251 F N -0.403 119.540 119.950 -0.011 0.000 2.588 251 F HA 0.852 5.379 4.527 -0.000 0.000 0.310 251 F C 0.916 176.693 175.800 -0.039 0.000 1.082 251 F CA -0.985 57.003 58.000 -0.020 0.000 0.929 251 F CB 0.309 39.312 39.000 0.005 0.000 1.254 251 F HN 0.635 nan 8.300 nan 0.000 0.455 252 A N 1.151 123.977 122.820 0.010 0.000 1.894 252 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 252 A C 1.830 179.332 177.584 -0.137 0.000 1.237 252 A CA 2.656 54.654 52.037 -0.064 0.000 0.660 252 A CB -1.109 17.900 19.000 0.015 0.000 0.835 252 A HN 0.916 nan 8.150 nan 0.000 0.461 253 E N -0.577 119.576 120.200 -0.079 0.000 2.130 253 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 253 E C 1.932 178.356 176.600 -0.294 0.000 0.998 253 E CA 1.503 57.852 56.400 -0.086 0.000 0.806 253 E CB -0.240 29.518 29.700 0.098 0.000 0.738 253 E HN 0.871 nan 8.360 nan 0.000 0.459 254 E N 0.327 120.062 120.200 -0.776 0.000 2.072 254 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 254 E C 1.923 178.320 176.600 -0.338 0.000 0.982 254 E CA 1.071 57.023 56.400 -0.746 0.000 0.803 254 E CB 0.158 29.050 29.700 -1.346 0.000 0.755 254 E HN 0.109 nan 8.360 nan 0.000 0.453 255 V N 1.679 121.357 119.914 -0.394 0.000 2.287 255 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 255 V C 1.973 177.842 176.094 -0.375 0.000 1.053 255 V CA 2.291 64.318 62.300 -0.455 0.000 1.027 255 V CB -0.883 30.655 31.823 -0.475 0.000 0.646 255 V HN 0.351 nan 8.190 nan 0.000 0.447 256 N N 0.329 118.953 118.700 -0.128 0.000 2.069 256 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 256 N C 1.984 177.519 175.510 0.041 0.000 1.031 256 N CA 1.304 54.398 53.050 0.073 0.000 0.852 256 N CB -0.338 38.188 38.487 0.065 0.000 1.018 256 N HN 0.493 nan 8.380 nan 0.000 0.423 257 A N 1.291 124.091 122.820 -0.034 0.000 1.917 257 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 257 A C 2.347 179.924 177.584 -0.013 0.000 1.182 257 A CA 1.903 53.933 52.037 -0.013 0.000 0.633 257 A CB -0.971 18.005 19.000 -0.040 0.000 0.819 257 A HN 0.388 nan 8.150 nan 0.000 0.448 258 A N -1.096 121.677 122.820 -0.079 0.000 1.908 258 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 258 A C 1.928 179.494 177.584 -0.031 0.000 1.181 258 A CA 1.731 53.715 52.037 -0.088 0.000 0.627 258 A CB -0.744 18.199 19.000 -0.096 0.000 0.818 258 A HN 0.458 nan 8.150 nan 0.000 0.445 259 F N 0.028 120.025 119.950 0.077 0.000 2.146 259 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 259 F C 2.550 178.379 175.800 0.049 0.000 1.096 259 F CA 1.297 59.337 58.000 0.067 0.000 1.275 259 F CB -0.597 38.427 39.000 0.040 0.000 1.008 259 F HN 0.142 nan 8.300 nan 0.000 0.480 260 R N 0.286 120.918 120.500 0.220 0.000 2.120 260 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 260 R C 1.973 178.333 176.300 0.102 0.000 1.123 260 R CA 1.349 57.531 56.100 0.137 0.000 0.975 260 R CB -0.581 29.778 30.300 0.098 0.000 0.866 260 R HN 0.424 nan 8.270 nan 0.000 0.446 261 E N 0.508 120.758 120.200 0.084 0.000 2.031 261 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 261 E C 2.098 178.740 176.600 0.070 0.000 0.994 261 E CA 1.673 58.108 56.400 0.057 0.000 0.800 261 E CB 0.028 29.746 29.700 0.029 0.000 0.752 261 E HN 0.214 nan 8.360 nan 0.000 0.447 262 S N 0.875 116.634 115.700 0.098 0.000 2.383 262 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 262 S C 2.130 176.792 174.600 0.104 0.000 1.026 262 S CA 0.827 59.090 58.200 0.105 0.000 0.981 262 S CB -0.172 63.117 63.200 0.148 0.000 0.818 262 S HN 0.362 nan 8.310 nan 0.000 0.472 263 A N 1.971 124.864 122.820 0.122 0.000 1.978 263 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 263 A C 1.691 179.320 177.584 0.074 0.000 1.170 263 A CA 1.594 53.691 52.037 0.100 0.000 0.636 263 A CB -0.421 18.642 19.000 0.105 0.000 0.810 263 A HN 0.388 nan 8.150 nan 0.000 0.448 264 D N -1.552 118.889 120.400 0.068 0.000 2.350 264 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 264 D C 1.404 177.731 176.300 0.044 0.000 1.031 264 D CA 0.411 54.442 54.000 0.051 0.000 0.861 264 D CB 0.305 41.133 40.800 0.046 0.000 0.926 264 D HN 0.445 nan 8.370 nan 0.000 0.520 265 Q N 0.218 120.047 119.800 0.048 0.000 2.362 265 Q HA 0.075 4.415 4.340 -0.000 0.000 0.190 265 Q C 1.814 177.838 176.000 0.039 0.000 0.763 265 Q CA 0.242 56.069 55.803 0.040 0.000 0.681 265 Q CB -0.498 28.262 28.738 0.037 0.000 2.020 265 Q HN 0.125 nan 8.270 nan 0.000 0.483 266 E N 0.896 121.122 120.200 0.043 0.000 2.347 266 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 266 E C 1.350 177.979 176.600 0.047 0.000 1.008 266 E CA 0.714 57.139 56.400 0.042 0.000 0.852 266 E CB 0.064 29.790 29.700 0.043 0.000 0.783 266 E HN 0.141 nan 8.360 nan 0.000 0.505 267 L N 0.449 121.707 121.223 0.058 0.000 2.959 267 L HA 0.208 4.548 4.340 -0.000 0.000 0.259 267 L C 0.504 177.408 176.870 0.056 0.000 1.185 267 L CA -0.507 54.370 54.840 0.061 0.000 0.998 267 L CB 0.318 42.426 42.059 0.082 0.000 1.337 267 L HN -0.039 nan 8.230 nan 0.000 0.555 268 K N 1.749 122.179 120.400 0.050 0.000 2.405 268 K HA 0.102 4.422 4.320 -0.000 0.000 0.276 268 K C 1.068 177.693 176.600 0.042 0.000 1.099 268 K CA 1.171 57.486 56.287 0.046 0.000 1.120 268 K CB 0.129 32.653 32.500 0.039 0.000 0.877 268 K HN 0.392 nan 8.250 nan 0.000 0.472 269 G N 3.652 112.480 108.800 0.047 0.000 2.238 269 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 269 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 269 G C 0.542 175.469 174.900 0.045 0.000 0.996 269 G CA 0.002 45.128 45.100 0.043 0.000 0.632 269 G HN 0.535 nan 8.290 nan 0.000 0.503 270 I N -0.578 120.021 120.570 0.048 0.000 3.366 270 I HA 0.458 4.628 4.170 -0.000 0.000 0.267 270 I C 1.013 177.165 176.117 0.058 0.000 1.149 270 I CA 0.323 61.652 61.300 0.048 0.000 1.436 270 I CB -0.713 37.313 38.000 0.044 0.000 1.379 270 I HN 0.240 nan 8.210 nan 0.000 0.460 271 L N -0.033 121.228 121.223 0.062 0.000 2.344 271 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 271 L C -0.147 176.755 176.870 0.053 0.000 1.035 271 L CA 0.140 55.012 54.840 0.054 0.000 0.807 271 L CB 1.701 43.806 42.059 0.076 0.000 1.237 271 L HN 0.075 nan 8.230 nan 0.000 0.442 272 S N 1.788 117.505 115.700 0.029 0.000 2.596 272 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 272 S C -1.880 172.736 174.600 0.026 0.000 1.155 272 S CA -0.526 57.704 58.200 0.051 0.000 0.827 272 S CB 1.587 64.834 63.200 0.079 0.000 1.130 272 S HN 0.438 nan 8.310 nan 0.000 0.467 273 V N 2.147 122.097 119.914 0.060 0.000 2.447 273 V HA 0.448 4.568 4.120 -0.000 0.000 0.292 273 V C -0.191 175.958 176.094 0.092 0.000 1.021 273 V CA -0.859 61.475 62.300 0.058 0.000 0.850 273 V CB 0.861 32.735 31.823 0.086 0.000 1.005 273 V HN 0.950 nan 8.190 nan 0.000 0.426 274 C N 4.167 123.542 119.300 0.126 0.000 2.330 274 C HA 0.465 4.925 4.460 -0.000 0.000 0.344 274 C C 1.114 176.184 174.990 0.133 0.000 1.273 274 C CA -0.242 58.872 59.018 0.160 0.000 1.879 274 C CB 0.302 28.218 27.740 0.293 0.000 2.376 274 C HN 0.926 nan 8.230 nan 0.000 0.534 275 D N 2.316 122.775 120.400 0.099 0.000 2.398 275 D HA 0.093 4.733 4.640 -0.000 0.000 0.210 275 D C 0.233 176.577 176.300 0.073 0.000 1.094 275 D CA 0.244 54.292 54.000 0.081 0.000 0.839 275 D CB 0.413 41.250 40.800 0.061 0.000 0.963 275 D HN 0.663 nan 8.370 nan 0.000 0.506 276 E N 1.272 121.516 120.200 0.075 0.000 2.266 276 E HA 0.208 4.558 4.350 -0.000 0.000 0.277 276 E C -2.089 174.550 176.600 0.066 0.000 1.018 276 E CA -1.927 54.496 56.400 0.040 0.000 0.840 276 E CB 1.282 30.973 29.700 -0.015 0.000 1.082 276 E HN -0.114 nan 8.360 nan 0.000 0.395 277 P HA 0.069 nan 4.420 nan 0.000 0.261 277 P C -0.205 177.109 177.300 0.024 0.000 1.650 277 P CA 0.299 63.432 63.100 0.055 0.000 0.846 277 P CB -0.165 31.554 31.700 0.031 0.000 1.758 278 L N -0.619 120.604 121.223 -0.001 0.000 2.482 278 L HA 0.449 4.789 4.340 -0.000 0.000 0.242 278 L C 1.023 177.843 176.870 -0.083 0.000 1.210 278 L CA -0.684 54.065 54.840 -0.152 0.000 0.819 278 L CB 0.092 41.864 42.059 -0.479 0.000 1.203 278 L HN -0.070 nan 8.230 nan 0.000 0.495 279 V N -3.904 115.861 119.914 -0.247 0.000 3.167 279 V HA 0.441 4.561 4.120 -0.000 0.000 0.310 279 V C 0.716 176.554 176.094 -0.427 0.000 1.207 279 V CA -0.529 61.639 62.300 -0.220 0.000 1.059 279 V CB 1.234 33.015 31.823 -0.069 0.000 1.079 279 V HN 0.788 nan 8.190 nan 0.000 0.446 280 S N 0.441 115.932 115.700 -0.348 0.000 2.433 280 S HA -0.306 4.164 4.470 -0.000 0.000 0.270 280 S C 1.591 176.087 174.600 -0.173 0.000 1.068 280 S CA 2.792 60.869 58.200 -0.206 0.000 1.375 280 S CB -0.944 62.246 63.200 -0.017 0.000 1.255 280 S HN 0.978 nan 8.310 nan 0.000 0.442 281 I N 2.691 123.170 120.570 -0.152 0.000 2.188 281 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 281 I C 1.780 177.752 176.117 -0.242 0.000 1.033 281 I CA 1.845 63.047 61.300 -0.163 0.000 1.307 281 I CB -0.702 37.213 38.000 -0.141 0.000 1.005 281 I HN 0.307 nan 8.210 nan 0.000 0.421 282 D N -0.752 119.418 120.400 -0.383 0.000 2.315 282 D HA -0.195 4.445 4.640 -0.000 0.000 0.211 282 D C 1.773 177.641 176.300 -0.721 0.000 0.977 282 D CA 1.329 54.980 54.000 -0.581 0.000 0.894 282 D CB -0.231 40.090 40.800 -0.797 0.000 0.910 282 D HN 0.405 nan 8.370 nan 0.000 0.490 283 F N 0.326 120.095 119.950 -0.301 0.000 2.695 283 F HA 0.200 4.727 4.527 -0.000 0.000 0.303 283 F C 1.117 176.835 175.800 -0.137 0.000 1.091 283 F CA -0.439 57.428 58.000 -0.223 0.000 1.300 283 F CB 0.108 38.941 39.000 -0.277 0.000 1.071 283 F HN -0.422 nan 8.300 nan 0.000 0.578 284 R N -0.727 119.738 120.500 -0.058 0.000 2.640 284 R HA 0.055 4.395 4.340 -0.000 0.000 0.270 284 R C 0.664 176.888 176.300 -0.126 0.000 1.024 284 R CA 0.368 56.420 56.100 -0.080 0.000 1.085 284 R CB 0.129 30.350 30.300 -0.131 0.000 0.963 284 R HN 0.254 nan 8.270 nan 0.000 0.426 285 C N 2.027 121.218 119.300 -0.182 0.000 4.350 285 C HA -0.125 4.335 4.460 -0.000 0.000 0.302 285 C C 0.259 175.197 174.990 -0.087 0.000 1.390 285 C CA 0.930 59.678 59.018 -0.450 0.000 2.016 285 C CB -2.689 24.686 27.740 -0.609 0.000 1.271 285 C HN 0.891 nan 8.230 nan 0.000 0.760 286 T N -1.844 112.828 114.554 0.197 0.000 2.829 286 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 286 T C 0.607 175.543 174.700 0.393 0.000 0.990 286 T CA -0.566 61.685 62.100 0.252 0.000 1.028 286 T CB 1.673 70.684 68.868 0.239 0.000 0.951 286 T HN 0.277 nan 8.240 nan 0.000 0.460 287 D N 0.996 121.580 120.400 0.307 0.000 2.347 287 D HA 0.031 4.671 4.640 -0.000 0.000 0.213 287 D C 1.327 177.705 176.300 0.130 0.000 0.985 287 D CA 0.389 54.522 54.000 0.223 0.000 0.879 287 D CB 0.174 41.079 40.800 0.175 0.000 0.919 287 D HN 0.581 nan 8.370 nan 0.000 0.526 288 V N -1.256 118.744 119.914 0.144 0.000 2.785 288 V HA 0.239 4.359 4.120 -0.000 0.000 0.300 288 V C 1.320 177.487 176.094 0.121 0.000 1.062 288 V CA -0.438 61.928 62.300 0.109 0.000 1.029 288 V CB 1.769 33.654 31.823 0.103 0.000 1.024 288 V HN -0.207 nan 8.190 nan 0.000 0.477 289 S N 1.644 117.399 115.700 0.091 0.000 2.428 289 S HA 0.067 4.537 4.470 -0.000 0.000 0.230 289 S C 0.869 175.531 174.600 0.102 0.000 1.014 289 S CA 1.179 59.439 58.200 0.099 0.000 0.957 289 S CB -0.134 63.103 63.200 0.061 0.000 0.784 289 S HN 1.119 nan 8.310 nan 0.000 0.499 290 S N 0.320 116.066 115.700 0.077 0.000 2.562 290 S HA 0.436 4.906 4.470 -0.000 0.000 0.274 290 S C -1.383 173.209 174.600 -0.014 0.000 1.160 290 S CA -0.601 57.616 58.200 0.028 0.000 0.933 290 S CB 1.578 64.788 63.200 0.018 0.000 1.100 290 S HN 0.040 nan 8.310 nan 0.000 0.468 291 T N 5.595 120.123 114.554 -0.044 0.000 2.809 291 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 291 T C -0.152 174.456 174.700 -0.154 0.000 1.015 291 T CA -0.513 61.562 62.100 -0.041 0.000 0.954 291 T CB 0.302 69.201 68.868 0.052 0.000 0.950 291 T HN 0.544 nan 8.240 nan 0.000 0.450 292 I N 3.074 123.503 120.570 -0.235 0.000 2.556 292 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 292 I C 0.939 176.983 176.117 -0.122 0.000 1.114 292 I CA -0.200 60.885 61.300 -0.358 0.000 1.418 292 I CB 0.413 38.124 38.000 -0.483 0.000 1.394 292 I HN 0.673 nan 8.210 nan 0.000 0.552 293 D N 5.225 125.546 120.400 -0.132 0.000 2.522 293 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 293 D C 1.392 177.702 176.300 0.017 0.000 1.149 293 D CA -0.011 54.020 54.000 0.052 0.000 0.981 293 D CB 0.855 41.695 40.800 0.066 0.000 1.041 293 D HN 0.670 nan 8.370 nan 0.000 0.518 294 S N 1.627 117.356 115.700 0.048 0.000 2.378 294 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 294 S C 1.858 176.488 174.600 0.051 0.000 1.052 294 S CA 1.566 59.799 58.200 0.055 0.000 1.084 294 S CB -0.368 62.876 63.200 0.074 0.000 0.950 294 S HN 0.369 nan 8.310 nan 0.000 0.440 295 S N 2.156 117.896 115.700 0.067 0.000 2.462 295 S HA 0.036 4.506 4.470 -0.000 0.000 0.243 295 S C 1.561 176.188 174.600 0.043 0.000 1.003 295 S CA 1.500 59.736 58.200 0.061 0.000 0.970 295 S CB -0.575 62.672 63.200 0.079 0.000 0.762 295 S HN 0.569 nan 8.310 nan 0.000 0.510 296 L N 0.325 121.563 121.223 0.025 0.000 2.638 296 L HA 0.132 4.472 4.340 -0.000 0.000 0.232 296 L C 0.448 177.309 176.870 -0.016 0.000 1.099 296 L CA -0.008 54.830 54.840 -0.003 0.000 0.883 296 L CB -0.548 41.490 42.059 -0.035 0.000 1.136 296 L HN 0.070 nan 8.230 nan 0.000 0.492 297 T N 2.758 117.307 114.554 -0.007 0.000 2.905 297 T HA 0.123 4.473 4.350 -0.000 0.000 0.299 297 T C 0.027 174.728 174.700 0.002 0.000 1.024 297 T CA 0.935 63.035 62.100 -0.000 0.000 1.151 297 T CB 0.283 69.170 68.868 0.032 0.000 0.987 297 T HN 0.075 nan 8.240 nan 0.000 0.535 298 M N 3.081 122.677 119.600 -0.005 0.000 2.326 298 M HA 0.407 4.887 4.480 -0.000 0.000 0.292 298 M C -1.228 175.068 176.300 -0.008 0.000 1.081 298 M CA -0.866 54.434 55.300 0.000 0.000 0.919 298 M CB 2.600 35.200 32.600 -0.000 0.000 1.634 298 M HN 0.233 nan 8.290 nan 0.000 0.451 299 V N 3.946 123.862 119.914 0.003 0.000 2.350 299 V HA 0.475 4.595 4.120 -0.000 0.000 0.285 299 V C -0.687 175.417 176.094 0.016 0.000 1.014 299 V CA -0.521 61.778 62.300 -0.002 0.000 0.831 299 V CB 1.663 33.487 31.823 0.001 0.000 1.000 299 V HN 0.885 nan 8.190 nan 0.000 0.433 300 M N 4.521 124.126 119.600 0.008 0.000 2.227 300 M HA 0.728 5.208 4.480 -0.000 0.000 0.335 300 M C 0.658 176.966 176.300 0.012 0.000 1.053 300 M CA 0.990 56.297 55.300 0.012 0.000 0.973 300 M CB 1.222 33.826 32.600 0.007 0.000 1.623 300 M HN 0.894 nan 8.290 nan 0.000 0.434 301 G N 2.809 111.618 108.800 0.016 0.000 2.137 301 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.237 301 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.237 301 G C 0.064 174.977 174.900 0.022 0.000 1.002 301 G CA 0.078 45.187 45.100 0.016 0.000 0.702 301 G HN 0.970 nan 8.290 nan 0.000 0.515 302 D N -0.735 119.684 120.400 0.032 0.000 3.039 302 D HA -0.224 4.416 4.640 -0.000 0.000 0.222 302 D C 0.889 177.214 176.300 0.043 0.000 1.179 302 D CA 2.179 56.207 54.000 0.047 0.000 0.880 302 D CB -1.030 39.797 40.800 0.045 0.000 1.115 302 D HN 0.929 nan 8.370 nan 0.000 0.416 303 D N -1.933 118.481 120.400 0.024 0.000 2.107 303 D HA 0.045 4.685 4.640 -0.000 0.000 0.458 303 D C 0.589 176.887 176.300 -0.003 0.000 0.958 303 D CA -0.274 53.737 54.000 0.018 0.000 0.966 303 D CB -0.368 40.448 40.800 0.027 0.000 1.526 303 D HN 0.209 nan 8.370 nan 0.000 0.505 304 M N 2.566 122.164 119.600 -0.004 0.000 2.077 304 M HA 0.454 4.934 4.480 -0.000 0.000 0.348 304 M C -1.421 174.865 176.300 -0.023 0.000 1.252 304 M CA -0.508 54.786 55.300 -0.009 0.000 1.096 304 M CB 1.104 33.703 32.600 -0.001 0.000 1.568 304 M HN -0.171 nan 8.290 nan 0.000 0.456 305 V N 5.670 125.562 119.914 -0.036 0.000 2.417 305 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 305 V C -0.327 175.761 176.094 -0.010 0.000 1.024 305 V CA -0.791 61.479 62.300 -0.051 0.000 0.861 305 V CB 1.646 33.398 31.823 -0.118 0.000 0.985 305 V HN 0.743 nan 8.190 nan 0.000 0.436 306 K N 3.744 124.141 120.400 -0.006 0.000 2.274 306 K HA 0.764 5.084 4.320 -0.000 0.000 0.262 306 K C -1.653 174.949 176.600 0.004 0.000 0.961 306 K CA -0.423 55.866 56.287 0.003 0.000 0.833 306 K CB 1.917 34.410 32.500 -0.012 0.000 1.102 306 K HN 0.508 nan 8.250 nan 0.000 0.436 307 V N 5.937 125.857 119.914 0.011 0.000 2.656 307 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 307 V C -0.512 175.463 176.094 -0.199 0.000 1.051 307 V CA -0.836 61.423 62.300 -0.068 0.000 0.893 307 V CB 1.890 33.719 31.823 0.010 0.000 0.999 307 V HN 0.730 nan 8.190 nan 0.000 0.426 308 I N 3.887 124.264 120.570 -0.321 0.000 2.411 308 I HA 0.731 4.901 4.170 -0.000 0.000 0.284 308 I C 0.058 175.810 176.117 -0.608 0.000 1.012 308 I CA -0.371 60.676 61.300 -0.422 0.000 1.119 308 I CB 1.684 39.461 38.000 -0.373 0.000 1.261 308 I HN 0.707 nan 8.210 nan 0.000 0.448 309 A N 6.135 128.551 122.820 -0.674 0.000 2.374 309 A HA 0.792 5.112 4.320 -0.000 0.000 0.317 309 A C -1.694 175.585 177.584 -0.509 0.000 1.094 309 A CA -0.435 51.207 52.037 -0.659 0.000 0.765 309 A CB 0.845 19.345 19.000 -0.834 0.000 1.268 309 A HN 0.676 nan 8.150 nan 0.000 0.438 310 W N 0.444 121.532 121.300 -0.353 0.000 2.516 310 W HA 0.643 5.303 4.660 -0.000 0.000 0.343 310 W C -0.580 175.921 176.519 -0.030 0.000 1.094 310 W CA 0.137 57.292 57.345 -0.317 0.000 1.250 310 W CB 1.188 30.056 29.460 -0.987 0.000 1.308 310 W HN 0.697 nan 8.180 nan 0.000 0.588 311 Y N -0.773 119.569 120.300 0.070 0.000 2.521 311 Y HA 0.289 4.839 4.550 -0.000 0.000 0.332 311 Y C -1.203 174.744 175.900 0.079 0.000 1.121 311 Y CA -2.379 55.761 58.100 0.067 0.000 1.037 311 Y CB 0.860 39.353 38.460 0.055 0.000 1.330 311 Y HN 0.395 nan 8.280 nan 0.000 0.452 312 D N 3.929 124.440 120.400 0.185 0.000 2.468 312 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 312 D C 0.502 176.875 176.300 0.121 0.000 1.155 312 D CA 0.006 54.065 54.000 0.099 0.000 0.924 312 D CB 0.286 41.209 40.800 0.205 0.000 1.029 312 D HN 0.898 nan 8.370 nan 0.000 0.515 313 N N 2.717 121.378 118.700 -0.066 0.000 2.184 313 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 313 N C 0.868 176.463 175.510 0.141 0.000 1.011 313 N CA 0.926 54.007 53.050 0.051 0.000 0.867 313 N CB 0.142 38.546 38.487 -0.138 0.000 0.993 313 N HN 0.530 nan 8.380 nan 0.000 0.433 314 E N 0.197 120.474 120.200 0.128 0.000 2.038 314 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 314 E C 1.733 178.492 176.600 0.265 0.000 0.967 314 E CA 0.313 56.817 56.400 0.173 0.000 0.816 314 E CB -0.234 29.547 29.700 0.135 0.000 0.784 314 E HN 0.413 nan 8.360 nan 0.000 0.456 315 W N 1.542 122.881 121.300 0.065 0.000 2.378 315 W HA -0.102 4.558 4.660 0.000 0.000 0.313 315 W C 2.078 178.660 176.519 0.104 0.000 1.197 315 W CA 1.756 59.139 57.345 0.063 0.000 1.304 315 W CB -0.327 29.147 29.460 0.023 0.000 1.148 315 W HN 0.130 nan 8.180 nan 0.000 0.494 316 G N -0.337 108.627 108.800 0.272 0.000 2.459 316 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.217 316 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.217 316 G C 1.309 176.270 174.900 0.103 0.000 1.183 316 G CA 1.329 46.529 45.100 0.168 0.000 0.776 316 G HN 0.408 nan 8.290 nan 0.000 0.552 317 Y N 1.960 122.305 120.300 0.074 0.000 2.128 317 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 317 Y C 3.187 179.091 175.900 0.007 0.000 1.154 317 Y CA 1.967 60.102 58.100 0.060 0.000 1.149 317 Y CB -0.229 38.290 38.460 0.099 0.000 0.976 317 Y HN 0.234 nan 8.280 nan 0.000 0.505 318 S N 0.128 115.901 115.700 0.122 0.000 2.383 318 S HA -0.246 4.224 4.470 -0.000 0.000 0.229 318 S C 1.834 176.349 174.600 -0.142 0.000 1.030 318 S CA 1.325 59.536 58.200 0.018 0.000 1.002 318 S CB -0.308 62.867 63.200 -0.042 0.000 0.829 318 S HN 0.519 nan 8.310 nan 0.000 0.467 319 Q N 0.787 120.411 119.800 -0.294 0.000 2.084 319 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 319 Q C 2.316 178.216 176.000 -0.166 0.000 0.978 319 Q CA 1.102 56.731 55.803 -0.289 0.000 0.844 319 Q CB -0.279 28.280 28.738 -0.299 0.000 0.898 319 Q HN 0.376 nan 8.270 nan 0.000 0.426 320 R N -0.058 120.329 120.500 -0.188 0.000 2.075 320 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 320 R C 2.382 178.553 176.300 -0.214 0.000 1.126 320 R CA 0.737 56.714 56.100 -0.206 0.000 0.963 320 R CB -1.086 29.046 30.300 -0.282 0.000 0.858 320 R HN 0.153 nan 8.270 nan 0.000 0.435 321 V N 0.830 120.588 119.914 -0.259 0.000 2.392 321 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 321 V C 2.579 178.703 176.094 0.051 0.000 1.059 321 V CA 1.514 63.719 62.300 -0.159 0.000 1.051 321 V CB -0.545 31.214 31.823 -0.108 0.000 0.658 321 V HN 0.011 nan 8.190 nan 0.000 0.455 322 V N 0.053 120.074 119.914 0.178 0.000 2.307 322 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 322 V C 2.339 178.463 176.094 0.050 0.000 1.045 322 V CA 2.176 64.625 62.300 0.249 0.000 1.024 322 V CB -0.691 31.159 31.823 0.045 0.000 0.651 322 V HN 0.536 nan 8.190 nan 0.000 0.449 323 D N 0.012 120.391 120.400 -0.036 0.000 2.106 323 D HA -0.187 4.453 4.640 -0.000 0.000 0.191 323 D C 2.015 178.256 176.300 -0.098 0.000 0.997 323 D CA 1.484 55.442 54.000 -0.070 0.000 0.834 323 D CB -0.424 40.328 40.800 -0.080 0.000 0.956 323 D HN 0.317 nan 8.370 nan 0.000 0.448 324 L N 0.951 122.097 121.223 -0.128 0.000 2.042 324 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 324 L C 2.131 178.874 176.870 -0.212 0.000 1.076 324 L CA 1.905 56.625 54.840 -0.199 0.000 0.749 324 L CB -0.854 41.078 42.059 -0.210 0.000 0.893 324 L HN -0.013 nan 8.230 nan 0.000 0.432 325 A N -0.805 121.944 122.820 -0.118 0.000 1.877 325 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 325 A C 1.999 179.530 177.584 -0.088 0.000 1.186 325 A CA 1.867 53.854 52.037 -0.084 0.000 0.620 325 A CB -0.978 18.046 19.000 0.039 0.000 0.822 325 A HN 0.505 nan 8.150 nan 0.000 0.443 326 D N 0.068 120.423 120.400 -0.076 0.000 2.116 326 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 326 D C 1.775 178.020 176.300 -0.093 0.000 0.998 326 D CA 1.375 55.321 54.000 -0.090 0.000 0.836 326 D CB -0.347 40.400 40.800 -0.089 0.000 0.951 326 D HN 0.529 nan 8.370 nan 0.000 0.449 327 I N 0.162 120.659 120.570 -0.121 0.000 2.127 327 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 327 I C 2.356 178.427 176.117 -0.075 0.000 1.075 327 I CA 0.782 62.012 61.300 -0.118 0.000 1.334 327 I CB -0.395 37.470 38.000 -0.225 0.000 1.040 327 I HN -0.058 nan 8.210 nan 0.000 0.405 328 V N 1.278 121.081 119.914 -0.185 0.000 2.317 328 V HA -0.378 3.742 4.120 -0.000 0.000 0.251 328 V C 2.722 178.851 176.094 0.059 0.000 1.065 328 V CA 2.198 64.487 62.300 -0.019 0.000 1.049 328 V CB -1.267 30.506 31.823 -0.084 0.000 0.651 328 V HN 0.555 nan 8.190 nan 0.000 0.450 329 A N 0.304 123.104 122.820 -0.032 0.000 1.902 329 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 329 A C 2.084 179.631 177.584 -0.062 0.000 1.181 329 A CA 2.003 53.999 52.037 -0.067 0.000 0.623 329 A CB -0.619 18.323 19.000 -0.096 0.000 0.818 329 A HN 0.620 nan 8.150 nan 0.000 0.443 330 N N 0.249 118.931 118.700 -0.029 0.000 2.270 330 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 330 N C 0.039 175.571 175.510 0.036 0.000 1.016 330 N CA 0.770 53.813 53.050 -0.011 0.000 0.870 330 N CB -0.087 38.395 38.487 -0.009 0.000 0.979 330 N HN 0.332 nan 8.380 nan 0.000 0.431 331 K N 0.695 121.161 120.400 0.109 0.000 2.518 331 K HA 0.002 4.322 4.320 -0.000 0.000 0.244 331 K C -0.050 176.614 176.600 0.106 0.000 1.232 331 K CA -0.359 56.019 56.287 0.150 0.000 1.189 331 K CB -0.039 32.605 32.500 0.240 0.000 1.737 331 K HN 0.195 nan 8.250 nan 0.000 0.333 332 W N 0.539 121.719 121.300 -0.200 0.000 2.293 332 W HA -0.372 4.288 4.660 -0.000 0.000 0.285 332 W C -0.004 176.268 176.519 -0.412 0.000 1.834 332 W CA 1.858 58.978 57.345 -0.374 0.000 1.977 332 W CB -0.963 28.192 29.460 -0.510 0.000 0.939 332 W HN 0.545 nan 8.180 nan 0.000 0.450 333 Q N 0.000 119.423 119.800 -0.629 0.000 2.315 333 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 333 Q CA 0.000 55.588 55.803 -0.358 0.000 1.022 333 Q CB 0.000 28.416 28.738 -0.536 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481