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 2pnk_1_H DATA FIRST_RESID 2 DATA SEQUENCE SINSREVLAE KVKNAVNNQP VTDXHTHLFS PNFGEILLWD IDELLTYHYL DATA SEQUENCE VAEVXRWTDV SIEAFWAXSK REQADLIWEE LFIKRSPVSE ACRGVLTCLQ DATA SEQUENCE GLGLDPATRD LQVYREYFAK KTSEEQVDTV LQLANVSDVV XTNDPFDDNE DATA SEQUENCE RISWLEGKQP DSRFHAALRL DPLLNEYEQT KHRLRDWGYK VNDEWNEGSI DATA SEQUENCE QEVKRFLTDW IERXDPVYXA VSLPPTFSFP EESNRGRIIR DCLLPVAEKH DATA SEQUENCE NIPFAXXIGV KKRVHPALGD AGDFVGKASX DGVEHLLREY PNNKFLVTXL DATA SEQUENCE SRENQHELVV LARKFSNLXI FGCWWFXNNP EIINEXTRXR XEXLGTSFIP DATA SEQUENCE QHSDARVLEQ LIYKWHHSKS IIAEVLIDKY DDILQAGWEV TEEEIKRDVA DATA SEQUENCE DLFSRNFWRF VGRNDHVTSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 I N 3.878 124.434 120.570 -0.024 0.000 2.329 3 I HA 0.171 4.343 4.170 0.003 0.000 0.295 3 I C 1.675 177.794 176.117 0.004 0.000 1.109 3 I CA -0.669 60.624 61.300 -0.013 0.000 1.297 3 I CB 0.319 38.308 38.000 -0.019 0.000 1.433 3 I HN 0.783 nan 8.210 nan 0.000 0.509 4 N N 4.402 123.105 118.700 0.004 0.000 2.270 4 N HA -0.089 4.652 4.740 0.003 0.000 0.181 4 N C 0.417 175.937 175.510 0.018 0.000 1.016 4 N CA 0.462 53.518 53.050 0.009 0.000 0.870 4 N CB 0.103 38.593 38.487 0.005 0.000 0.979 4 N HN 0.586 nan 8.380 nan 0.000 0.431 5 S N -1.511 114.201 115.700 0.021 0.000 2.579 5 S HA 0.405 4.877 4.470 0.003 0.000 0.272 5 S C 0.437 175.058 174.600 0.035 0.000 1.141 5 S CA -1.009 57.207 58.200 0.027 0.000 0.843 5 S CB 2.923 66.136 63.200 0.022 0.000 1.122 5 S HN 0.079 nan 8.310 nan 0.000 0.468 6 R N 0.395 120.920 120.500 0.041 0.000 2.120 6 R HA -0.093 4.248 4.340 0.003 0.000 0.234 6 R C 1.334 177.661 176.300 0.046 0.000 1.123 6 R CA 1.997 58.128 56.100 0.051 0.000 0.975 6 R CB -0.363 29.968 30.300 0.052 0.000 0.866 6 R HN 0.829 nan 8.270 nan 0.000 0.446 7 E N -0.459 119.762 120.200 0.035 0.000 2.072 7 E HA -0.138 4.213 4.350 0.003 0.000 0.191 7 E C 1.927 178.543 176.600 0.027 0.000 0.985 7 E CA 1.348 57.766 56.400 0.030 0.000 0.801 7 E CB -0.052 29.662 29.700 0.024 0.000 0.750 7 E HN 0.081 nan 8.360 nan 0.000 0.452 8 V N 0.901 120.828 119.914 0.022 0.000 2.307 8 V HA -0.215 3.907 4.120 0.003 0.000 0.245 8 V C 2.225 178.328 176.094 0.016 0.000 1.045 8 V CA 1.416 63.725 62.300 0.015 0.000 1.024 8 V CB -0.465 31.363 31.823 0.008 0.000 0.651 8 V HN 0.223 nan 8.190 nan 0.000 0.449 9 L N 1.138 122.375 121.223 0.023 0.000 2.013 9 L HA -0.213 4.128 4.340 0.003 0.000 0.212 9 L C 2.483 179.382 176.870 0.047 0.000 1.073 9 L CA 2.599 57.456 54.840 0.028 0.000 0.753 9 L CB -0.947 41.147 42.059 0.058 0.000 0.890 9 L HN 0.240 nan 8.230 nan 0.000 0.432 10 A N -0.916 121.939 122.820 0.057 0.000 1.917 10 A HA -0.216 4.106 4.320 0.003 0.000 0.219 10 A C 2.133 179.747 177.584 0.051 0.000 1.182 10 A CA 1.915 53.991 52.037 0.065 0.000 0.633 10 A CB -0.631 18.404 19.000 0.057 0.000 0.819 10 A HN 0.587 nan 8.150 nan 0.000 0.448 11 E N 0.163 120.383 120.200 0.034 0.000 2.107 11 E HA -0.119 4.232 4.350 0.003 0.000 0.191 11 E C 1.948 178.559 176.600 0.019 0.000 0.982 11 E CA 1.183 57.598 56.400 0.024 0.000 0.809 11 E CB -0.360 29.349 29.700 0.016 0.000 0.756 11 E HN 0.684 nan 8.360 nan 0.000 0.459 12 K N 0.476 120.883 120.400 0.012 0.000 2.057 12 K HA -0.070 4.252 4.320 0.003 0.000 0.207 12 K C 2.222 178.832 176.600 0.016 0.000 1.049 12 K CA 1.160 57.447 56.287 0.000 0.000 0.931 12 K CB -0.083 32.402 32.500 -0.025 0.000 0.714 12 K HN -0.047 nan 8.250 nan 0.000 0.440 13 V N 1.659 121.600 119.914 0.045 0.000 2.379 13 V HA -0.211 3.910 4.120 0.003 0.000 0.245 13 V C 1.996 178.144 176.094 0.090 0.000 1.044 13 V CA 1.613 63.973 62.300 0.100 0.000 1.036 13 V CB -0.343 31.593 31.823 0.189 0.000 0.664 13 V HN 0.261 nan 8.190 nan 0.000 0.453 14 K N 0.471 120.912 120.400 0.069 0.000 2.063 14 K HA -0.238 4.084 4.320 0.003 0.000 0.208 14 K C 2.051 178.661 176.600 0.018 0.000 1.048 14 K CA 1.987 58.303 56.287 0.047 0.000 0.928 14 K CB -0.313 32.209 32.500 0.037 0.000 0.713 14 K HN 0.506 nan 8.250 nan 0.000 0.442 15 N N 0.512 119.219 118.700 0.012 0.000 2.142 15 N HA -0.129 4.612 4.740 0.003 0.000 0.186 15 N C 1.603 177.107 175.510 -0.010 0.000 1.023 15 N CA 1.299 54.346 53.050 -0.005 0.000 0.852 15 N CB -0.028 38.457 38.487 -0.003 0.000 0.998 15 N HN 0.173 nan 8.380 nan 0.000 0.424 16 A N 0.071 122.896 122.820 0.008 0.000 1.873 16 A HA -0.042 4.279 4.320 0.003 0.000 0.215 16 A C 2.381 179.961 177.584 -0.008 0.000 1.186 16 A CA 1.490 53.534 52.037 0.012 0.000 0.616 16 A CB -0.950 18.075 19.000 0.041 0.000 0.823 16 A HN 0.187 nan 8.150 nan 0.000 0.442 17 V N 1.272 121.190 119.914 0.008 0.000 2.287 17 V HA -0.299 3.823 4.120 0.003 0.000 0.248 17 V C 2.502 178.484 176.094 -0.187 0.000 1.053 17 V CA 2.237 64.496 62.300 -0.069 0.000 1.027 17 V CB -0.982 30.858 31.823 0.029 0.000 0.646 17 V HN 0.768 nan 8.190 nan 0.000 0.447 18 N N 0.341 118.975 118.700 -0.111 0.000 2.120 18 N HA -0.192 4.549 4.740 0.003 0.000 0.188 18 N C 1.556 176.990 175.510 -0.127 0.000 1.024 18 N CA 1.607 54.582 53.050 -0.126 0.000 0.852 18 N CB -0.061 38.373 38.487 -0.089 0.000 1.003 18 N HN 0.456 nan 8.380 nan 0.000 0.424 19 N N 0.790 119.433 118.700 -0.095 0.000 2.354 19 N HA -0.099 4.642 4.740 0.003 0.000 0.179 19 N C 0.186 175.640 175.510 -0.093 0.000 1.021 19 N CA 0.378 53.383 53.050 -0.076 0.000 0.887 19 N CB -0.352 38.107 38.487 -0.046 0.000 0.974 19 N HN 0.351 nan 8.380 nan 0.000 0.437 20 Q N 2.266 121.989 119.800 -0.128 0.000 2.262 20 Q HA 0.172 4.513 4.340 0.003 0.000 0.272 20 Q C -2.562 173.333 176.000 -0.175 0.000 1.076 20 Q CA -1.749 53.979 55.803 -0.125 0.000 0.905 20 Q CB 0.629 29.290 28.738 -0.128 0.000 1.182 20 Q HN 0.052 nan 8.270 nan 0.000 0.390 21 P HA -0.024 nan 4.420 nan 0.000 0.267 21 P C -1.029 176.187 177.300 -0.140 0.000 1.205 21 P CA -0.030 62.997 63.100 -0.122 0.000 0.765 21 P CB 0.694 32.357 31.700 -0.061 0.000 0.828 22 V N 4.247 124.005 119.914 -0.260 0.000 2.481 22 V HA 0.213 4.334 4.120 0.003 0.000 0.286 22 V C 0.601 176.560 176.094 -0.225 0.000 1.042 22 V CA -0.034 62.051 62.300 -0.359 0.000 0.928 22 V CB 1.374 32.645 31.823 -0.921 0.000 0.986 22 V HN 0.477 nan 8.190 nan 0.000 0.462 23 T N 4.362 118.868 114.554 -0.081 0.000 2.743 23 T HA 0.235 4.587 4.350 0.003 0.000 0.293 23 T C -0.167 174.447 174.700 -0.144 0.000 0.945 23 T CA -0.090 62.000 62.100 -0.017 0.000 1.030 23 T CB 0.728 69.680 68.868 0.140 0.000 0.912 23 T HN 0.776 nan 8.240 nan 0.000 0.483 27 T N 1.510 115.825 114.554 -0.398 0.000 2.841 27 T HA 0.364 4.715 4.350 0.003 0.000 0.296 27 T C -0.293 174.103 174.700 -0.506 0.000 1.166 27 T CA -0.806 61.149 62.100 -0.242 0.000 1.007 27 T CB 2.100 70.910 68.868 -0.098 0.000 1.253 27 T HN 0.677 nan 8.240 nan 0.000 0.511 28 H N 0.890 119.845 119.070 -0.192 0.000 2.490 28 H HA 0.420 4.978 4.556 0.003 0.000 0.285 28 H C -0.239 174.915 175.328 -0.290 0.000 1.127 28 H CA -0.174 55.741 56.048 -0.222 0.000 0.993 28 H CB 0.083 29.829 29.762 -0.027 0.000 1.653 28 H HN 0.297 nan 8.280 nan 0.000 0.557 29 L N 0.134 121.181 121.223 -0.294 0.000 2.365 29 L HA 0.457 4.799 4.340 0.003 0.000 0.267 29 L C -0.615 175.921 176.870 -0.557 0.000 1.033 29 L CA -0.802 53.925 54.840 -0.188 0.000 0.802 29 L CB 1.213 43.306 42.059 0.056 0.000 1.267 29 L HN -0.034 nan 8.230 nan 0.000 0.457 30 F N -0.893 119.040 119.950 -0.028 0.000 2.588 30 F HA 0.283 4.812 4.527 0.002 0.000 0.310 30 F C 0.469 175.788 175.800 -0.801 0.000 1.082 30 F CA -0.627 57.174 58.000 -0.333 0.000 0.929 30 F CB 2.043 40.903 39.000 -0.233 0.000 1.254 30 F HN 0.271 nan 8.300 nan 0.000 0.455 31 S N 3.607 118.585 115.700 -1.203 0.000 2.558 31 S HA 0.052 4.524 4.470 0.003 0.000 0.293 31 S C -1.337 172.899 174.600 -0.607 0.000 1.292 31 S CA -0.920 56.396 58.200 -1.474 0.000 1.063 31 S CB 0.632 63.198 63.200 -1.056 0.000 0.831 31 S HN 0.411 nan 8.310 nan 0.000 0.499 32 P HA -0.131 nan 4.420 nan 0.000 0.219 32 P C 0.964 178.229 177.300 -0.057 0.000 1.146 32 P CA 0.984 63.984 63.100 -0.167 0.000 0.808 32 P CB -0.289 31.320 31.700 -0.152 0.000 0.779 33 N N -0.544 118.128 118.700 -0.046 0.000 2.573 33 N HA -0.140 4.602 4.740 0.003 0.000 0.187 33 N C 1.070 176.626 175.510 0.076 0.000 1.107 33 N CA 0.719 53.777 53.050 0.013 0.000 0.918 33 N CB -1.274 37.212 38.487 -0.002 0.000 0.966 33 N HN 0.102 nan 8.380 nan 0.000 0.448 34 F N 0.653 120.475 119.950 -0.213 0.000 2.780 34 F HA 0.282 4.810 4.527 0.003 0.000 0.299 34 F C 2.053 177.744 175.800 -0.182 0.000 1.146 34 F CA 0.266 58.124 58.000 -0.236 0.000 1.428 34 F CB -0.457 38.372 39.000 -0.285 0.000 1.115 34 F HN 0.340 nan 8.300 nan 0.000 0.583 35 G N 0.160 108.985 108.800 0.042 0.000 2.484 35 G HA2 -0.253 3.709 3.960 0.003 0.000 0.225 35 G HA3 -0.253 3.709 3.960 0.003 0.000 0.225 35 G C 0.720 175.652 174.900 0.054 0.000 1.250 35 G CA -0.080 45.032 45.100 0.020 0.000 0.926 35 G HN 0.049 nan 8.290 nan 0.000 0.581 36 E N 0.584 120.806 120.200 0.035 0.000 2.472 36 E HA -0.033 4.318 4.350 0.003 0.000 0.200 36 E C 2.500 179.132 176.600 0.054 0.000 1.046 36 E CA 1.146 57.580 56.400 0.057 0.000 0.871 36 E CB -0.307 29.408 29.700 0.026 0.000 0.806 36 E HN 0.781 nan 8.360 nan 0.000 0.533 37 I N -1.803 118.768 120.570 0.002 0.000 3.001 37 I HA -0.030 4.142 4.170 0.003 0.000 0.268 37 I C 0.924 177.139 176.117 0.163 0.000 1.267 37 I CA -0.082 61.212 61.300 -0.010 0.000 1.472 37 I CB -0.180 37.671 38.000 -0.249 0.000 1.089 37 I HN -0.106 nan 8.210 nan 0.000 0.468 38 L N 3.441 124.787 121.223 0.206 0.000 2.407 38 L HA 0.354 4.696 4.340 0.003 0.000 0.282 38 L C -0.313 176.754 176.870 0.329 0.000 1.110 38 L CA 0.064 55.089 54.840 0.307 0.000 0.863 38 L CB 0.235 42.432 42.059 0.229 0.000 1.207 38 L HN 0.150 nan 8.230 nan 0.000 0.454 39 L N 6.751 128.148 121.223 0.289 0.000 2.326 39 L HA 0.460 4.802 4.340 0.003 0.000 0.278 39 L C -0.458 176.604 176.870 0.320 0.000 1.092 39 L CA -0.385 54.585 54.840 0.217 0.000 0.810 39 L CB 0.593 42.738 42.059 0.143 0.000 1.153 39 L HN 0.720 nan 8.230 nan 0.000 0.439 40 W N 3.090 124.396 121.300 0.010 0.000 3.146 40 W HA 0.586 5.248 4.660 0.003 0.000 0.319 40 W C -1.482 174.968 176.519 -0.114 0.000 1.258 40 W CA -1.172 56.161 57.345 -0.020 0.000 1.189 40 W CB 0.983 30.473 29.460 0.049 0.000 1.412 40 W HN 0.686 nan 8.180 nan 0.000 0.567 41 D N -0.616 119.685 120.400 -0.165 0.000 10.460 41 D HA -0.221 4.421 4.640 0.003 0.000 0.328 41 D C -0.663 175.146 176.300 -0.819 0.000 3.160 41 D CA 0.115 53.603 54.000 -0.853 0.000 2.703 41 D CB -0.747 39.531 40.800 -0.870 0.000 1.287 41 D HN 0.387 nan 8.370 nan 0.000 0.958 42 I N 0.429 120.311 120.570 -1.146 0.000 2.394 42 I HA -0.022 4.150 4.170 0.003 0.000 0.251 42 I C 1.404 177.352 176.117 -0.281 0.000 1.136 42 I CA 1.510 62.493 61.300 -0.529 0.000 1.425 42 I CB -0.598 37.232 38.000 -0.282 0.000 1.079 42 I HN 0.442 nan 8.210 nan 0.000 0.425 43 D N 0.553 120.788 120.400 -0.275 0.000 2.178 43 D HA -0.137 4.504 4.640 0.003 0.000 0.202 43 D C 2.037 178.282 176.300 -0.091 0.000 0.974 43 D CA 0.879 54.788 54.000 -0.152 0.000 0.841 43 D CB -0.113 40.600 40.800 -0.145 0.000 0.953 43 D HN 0.406 nan 8.370 nan 0.000 0.478 44 E N 0.421 120.540 120.200 -0.136 0.000 2.107 44 E HA -0.046 4.305 4.350 0.003 0.000 0.191 44 E C 2.506 179.105 176.600 -0.002 0.000 0.982 44 E CA 0.148 56.518 56.400 -0.051 0.000 0.809 44 E CB -0.235 29.419 29.700 -0.078 0.000 0.756 44 E HN 0.344 nan 8.360 nan 0.000 0.459 45 L N 0.451 121.639 121.223 -0.057 0.000 2.012 45 L HA -0.180 4.162 4.340 0.003 0.000 0.210 45 L C 2.568 179.497 176.870 0.098 0.000 1.073 45 L CA 0.964 55.795 54.840 -0.015 0.000 0.748 45 L CB -0.402 41.634 42.059 -0.039 0.000 0.891 45 L HN 0.094 nan 8.230 nan 0.000 0.431 46 L N -0.708 120.568 121.223 0.088 0.000 2.217 46 L HA -0.121 4.221 4.340 0.003 0.000 0.211 46 L C 2.265 179.278 176.870 0.237 0.000 1.107 46 L CA 1.458 56.403 54.840 0.174 0.000 0.783 46 L CB -0.516 41.611 42.059 0.114 0.000 0.919 46 L HN 0.430 nan 8.230 nan 0.000 0.442 47 T N -4.779 109.904 114.554 0.214 0.000 3.122 47 T HA -0.004 4.347 4.350 0.003 0.000 0.250 47 T C 0.515 175.425 174.700 0.350 0.000 1.067 47 T CA -0.424 61.846 62.100 0.283 0.000 0.966 47 T CB -0.377 68.630 68.868 0.232 0.000 1.002 47 T HN 0.016 nan 8.240 nan 0.000 0.542 48 Y N 4.535 124.926 120.300 0.151 0.000 2.987 48 Y HA -0.037 4.514 4.550 0.002 0.000 0.339 48 Y C 1.585 177.593 175.900 0.179 0.000 1.272 48 Y CA -0.328 57.835 58.100 0.106 0.000 1.562 48 Y CB 0.332 38.788 38.460 -0.007 0.000 1.253 48 Y HN 0.549 nan 8.280 nan 0.000 0.604 49 H N 2.709 121.860 119.070 0.134 0.000 2.489 49 H HA -0.152 4.405 4.556 0.002 0.000 0.293 49 H C 1.174 176.544 175.328 0.070 0.000 1.066 49 H CA 1.932 58.051 56.048 0.119 0.000 1.305 49 H CB -0.643 29.207 29.762 0.147 0.000 1.386 49 H HN 0.659 nan 8.280 nan 0.000 0.551 50 Y N 0.998 120.822 120.300 -0.794 0.000 2.165 50 Y HA -0.125 4.426 4.550 0.002 0.000 0.286 50 Y C 2.389 178.235 175.900 -0.089 0.000 1.155 50 Y CA 1.066 58.923 58.100 -0.406 0.000 1.164 50 Y CB -0.458 37.697 38.460 -0.508 0.000 0.978 50 Y HN 0.277 nan 8.280 nan 0.000 0.513 51 L N -1.554 119.767 121.223 0.162 0.000 2.313 51 L HA -0.107 4.234 4.340 0.003 0.000 0.214 51 L C 2.160 179.091 176.870 0.102 0.000 1.119 51 L CA 0.253 55.202 54.840 0.182 0.000 0.809 51 L CB -0.526 41.694 42.059 0.269 0.000 0.933 51 L HN 0.061 nan 8.230 nan 0.000 0.449 52 V N 0.403 120.359 119.914 0.070 0.000 2.295 52 V HA -0.286 3.836 4.120 0.003 0.000 0.246 52 V C 2.822 178.832 176.094 -0.141 0.000 1.049 52 V CA 1.846 64.070 62.300 -0.126 0.000 1.024 52 V CB -0.850 30.930 31.823 -0.072 0.000 0.648 52 V HN 0.475 nan 8.190 nan 0.000 0.447 53 A N -0.150 122.663 122.820 -0.011 0.000 1.883 53 A HA -0.282 4.040 4.320 0.003 0.000 0.217 53 A C 2.172 179.736 177.584 -0.034 0.000 1.186 53 A CA 2.177 54.206 52.037 -0.013 0.000 0.624 53 A CB -0.500 18.533 19.000 0.056 0.000 0.822 53 A HN 0.654 nan 8.150 nan 0.000 0.444 54 E N -0.828 119.378 120.200 0.010 0.000 2.152 54 E HA 0.052 4.404 4.350 0.003 0.000 0.192 54 E C 0.982 177.614 176.600 0.054 0.000 0.983 54 E CA 0.416 56.834 56.400 0.028 0.000 0.818 54 E CB -0.177 29.570 29.700 0.078 0.000 0.758 54 E HN 0.389 nan 8.360 nan 0.000 0.467 58 W N 0.670 121.941 121.300 -0.048 0.000 3.178 58 W HA 0.221 4.882 4.660 0.002 0.000 0.241 58 W C 1.056 177.558 176.519 -0.028 0.000 1.122 58 W CA 0.206 57.529 57.345 -0.036 0.000 1.595 58 W CB 0.597 30.037 29.460 -0.034 0.000 0.918 58 W HN -0.216 nan 8.180 nan 0.000 0.700 59 T N 0.840 115.518 114.554 0.206 0.000 2.913 59 T HA 0.014 4.365 4.350 0.003 0.000 0.297 59 T C 0.807 175.554 174.700 0.079 0.000 1.029 59 T CA -0.042 62.132 62.100 0.124 0.000 1.104 59 T CB 0.893 69.811 68.868 0.083 0.000 0.964 59 T HN -0.062 nan 8.240 nan 0.000 0.532 60 D N 2.230 122.673 120.400 0.072 0.000 2.277 60 D HA 0.014 4.656 4.640 0.003 0.000 0.208 60 D C 0.766 177.093 176.300 0.045 0.000 0.962 60 D CA 0.456 54.487 54.000 0.052 0.000 0.865 60 D CB -0.088 40.742 40.800 0.049 0.000 0.939 60 D HN 0.323 nan 8.370 nan 0.000 0.510 61 V N 2.380 122.326 119.914 0.052 0.000 2.599 61 V HA -0.025 4.097 4.120 0.003 0.000 0.300 61 V C 1.084 177.202 176.094 0.040 0.000 1.034 61 V CA -0.360 61.974 62.300 0.058 0.000 1.115 61 V CB 0.776 32.654 31.823 0.092 0.000 0.934 61 V HN 0.164 nan 8.190 nan 0.000 0.485 62 S N 4.857 120.584 115.700 0.045 0.000 2.584 62 S HA 0.173 4.645 4.470 0.003 0.000 0.270 62 S C 0.979 175.597 174.600 0.030 0.000 1.346 62 S CA -0.334 57.889 58.200 0.038 0.000 1.018 62 S CB 0.758 63.991 63.200 0.054 0.000 0.899 62 S HN 0.610 nan 8.310 nan 0.000 0.542 63 I N 1.429 122.001 120.570 0.002 0.000 2.361 63 I HA -0.055 4.116 4.170 0.003 0.000 0.251 63 I C 2.007 178.158 176.117 0.056 0.000 1.133 63 I CA 1.558 62.820 61.300 -0.063 0.000 1.413 63 I CB -0.882 37.089 38.000 -0.048 0.000 1.073 63 I HN 0.837 nan 8.210 nan 0.000 0.424 64 E N 0.826 121.116 120.200 0.150 0.000 2.051 64 E HA -0.140 4.211 4.350 0.003 0.000 0.192 64 E C 2.303 179.007 176.600 0.173 0.000 0.991 64 E CA 1.629 58.158 56.400 0.214 0.000 0.799 64 E CB -0.676 29.117 29.700 0.156 0.000 0.748 64 E HN 0.573 nan 8.360 nan 0.000 0.449 65 A N 0.332 123.221 122.820 0.115 0.000 1.902 65 A HA -0.180 4.141 4.320 0.003 0.000 0.217 65 A C 2.107 179.737 177.584 0.078 0.000 1.181 65 A CA 1.300 53.391 52.037 0.089 0.000 0.623 65 A CB -0.851 18.192 19.000 0.071 0.000 0.818 65 A HN 0.337 nan 8.150 nan 0.000 0.443 66 F N -0.688 119.199 119.950 -0.105 0.000 2.069 66 F HA -0.224 4.304 4.527 0.002 0.000 0.298 66 F C 2.018 177.722 175.800 -0.159 0.000 1.113 66 F CA 1.977 59.851 58.000 -0.211 0.000 1.214 66 F CB -0.497 38.247 39.000 -0.427 0.000 0.978 66 F HN 0.412 nan 8.300 nan 0.000 0.474 67 W N 0.719 122.104 121.300 0.143 0.000 2.465 67 W HA 0.102 4.764 4.660 0.004 0.000 0.268 67 W C 1.705 178.194 176.519 -0.050 0.000 1.242 67 W CA 0.197 57.557 57.345 0.025 0.000 1.248 67 W CB -0.809 28.717 29.460 0.110 0.000 1.118 67 W HN 0.090 nan 8.180 nan 0.000 0.587 71 K N 1.338 121.699 120.400 -0.065 0.000 2.074 71 K HA -0.044 4.278 4.320 0.003 0.000 0.209 71 K C 2.154 178.715 176.600 -0.066 0.000 1.048 71 K CA 2.265 58.516 56.287 -0.060 0.000 0.926 71 K CB -0.437 32.038 32.500 -0.042 0.000 0.713 71 K HN 0.627 nan 8.250 nan 0.000 0.444 72 R N 0.389 120.850 120.500 -0.065 0.000 2.075 72 R HA -0.061 4.281 4.340 0.003 0.000 0.232 72 R C 1.977 178.247 176.300 -0.050 0.000 1.126 72 R CA 1.738 57.802 56.100 -0.061 0.000 0.963 72 R CB -0.103 30.161 30.300 -0.060 0.000 0.858 72 R HN 0.337 nan 8.270 nan 0.000 0.435 73 E N 0.149 120.314 120.200 -0.058 0.000 2.085 73 E HA -0.253 4.099 4.350 0.003 0.000 0.194 73 E C 2.159 178.727 176.600 -0.054 0.000 0.994 73 E CA 1.609 57.978 56.400 -0.051 0.000 0.801 73 E CB -0.014 29.648 29.700 -0.065 0.000 0.743 73 E HN 0.491 nan 8.360 nan 0.000 0.453 74 Q N 0.208 119.927 119.800 -0.135 0.000 2.061 74 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 74 Q C 2.280 178.331 176.000 0.084 0.000 0.984 74 Q CA 1.448 57.161 55.803 -0.150 0.000 0.846 74 Q CB -0.225 28.288 28.738 -0.375 0.000 0.902 74 Q HN 0.249 nan 8.270 nan 0.000 0.421 75 A N 1.438 124.287 122.820 0.047 0.000 1.902 75 A HA -0.227 4.094 4.320 0.003 0.000 0.217 75 A C 1.649 179.296 177.584 0.106 0.000 1.181 75 A CA 1.760 53.843 52.037 0.077 0.000 0.623 75 A CB -0.446 18.550 19.000 -0.007 0.000 0.818 75 A HN 0.251 nan 8.150 nan 0.000 0.443 76 D N -0.383 120.057 120.400 0.066 0.000 2.117 76 D HA -0.141 4.501 4.640 0.003 0.000 0.197 76 D C 1.874 178.284 176.300 0.185 0.000 0.987 76 D CA 1.416 55.477 54.000 0.102 0.000 0.829 76 D CB -0.437 40.392 40.800 0.049 0.000 0.961 76 D HN 0.365 nan 8.370 nan 0.000 0.460 77 L N 0.893 122.213 121.223 0.163 0.000 2.017 77 L HA -0.108 4.234 4.340 0.003 0.000 0.208 77 L C 2.202 179.207 176.870 0.224 0.000 1.073 77 L CA 1.374 56.323 54.840 0.181 0.000 0.745 77 L CB -0.508 41.668 42.059 0.194 0.000 0.894 77 L HN -0.025 nan 8.230 nan 0.000 0.432 78 I N -1.613 119.121 120.570 0.272 0.000 2.226 78 I HA -0.342 3.830 4.170 0.003 0.000 0.245 78 I C 2.397 178.750 176.117 0.394 0.000 1.100 78 I CA 1.677 63.162 61.300 0.309 0.000 1.374 78 I CB -0.585 37.612 38.000 0.328 0.000 1.057 78 I HN 0.574 nan 8.210 nan 0.000 0.413 79 W N 2.166 123.537 121.300 0.119 0.000 2.335 79 W HA -0.293 4.368 4.660 0.002 0.000 0.311 79 W C 2.443 179.059 176.519 0.160 0.000 1.213 79 W CA 2.146 59.520 57.345 0.047 0.000 1.274 79 W CB -0.095 29.309 29.460 -0.094 0.000 1.148 79 W HN 0.163 nan 8.180 nan 0.000 0.498 80 E N 0.674 121.010 120.200 0.227 0.000 2.031 80 E HA -0.240 4.111 4.350 0.003 0.000 0.193 80 E C 2.022 178.621 176.600 -0.001 0.000 0.994 80 E CA 2.106 58.556 56.400 0.082 0.000 0.800 80 E CB -0.564 29.205 29.700 0.115 0.000 0.752 80 E HN 0.128 nan 8.360 nan 0.000 0.447 81 E N -0.198 120.028 120.200 0.044 0.000 2.106 81 E HA -0.096 4.255 4.350 0.003 0.000 0.192 81 E C 2.145 178.665 176.600 -0.132 0.000 0.984 81 E CA 0.930 57.308 56.400 -0.038 0.000 0.806 81 E CB -0.013 29.721 29.700 0.057 0.000 0.750 81 E HN 0.379 nan 8.360 nan 0.000 0.458 82 L N -1.246 119.976 121.223 -0.001 0.000 2.556 82 L HA 0.137 4.479 4.340 0.003 0.000 0.226 82 L C 1.502 178.155 176.870 -0.361 0.000 1.089 82 L CA 0.083 54.849 54.840 -0.124 0.000 0.864 82 L CB 0.137 42.188 42.059 -0.014 0.000 1.067 82 L HN 0.002 nan 8.230 nan 0.000 0.477 83 F N -1.284 118.467 119.950 -0.331 0.000 2.619 83 F HA 0.176 4.705 4.527 0.002 0.000 0.281 83 F C 1.989 177.503 175.800 -0.476 0.000 1.065 83 F CA 0.118 57.818 58.000 -0.501 0.000 1.304 83 F CB 0.216 38.625 39.000 -0.985 0.000 1.059 83 F HN -0.198 nan 8.300 nan 0.000 0.648 84 I N 0.251 120.667 120.570 -0.256 0.000 2.556 84 I HA -0.019 4.152 4.170 0.003 0.000 0.251 84 I C 1.747 177.759 176.117 -0.175 0.000 1.105 84 I CA 1.096 62.273 61.300 -0.206 0.000 1.436 84 I CB -1.100 36.804 38.000 -0.160 0.000 1.139 84 I HN 0.061 nan 8.210 nan 0.000 0.438 85 K N 0.593 120.872 120.400 -0.201 0.000 2.296 85 K HA 0.010 4.332 4.320 0.003 0.000 0.200 85 K C 0.147 176.543 176.600 -0.339 0.000 1.048 85 K CA 0.556 56.697 56.287 -0.244 0.000 0.966 85 K CB 0.204 32.550 32.500 -0.257 0.000 0.754 85 K HN 0.175 nan 8.250 nan 0.000 0.466 86 R N -0.592 119.683 120.500 -0.374 0.000 2.808 86 R HA 0.285 4.627 4.340 0.003 0.000 0.272 86 R C -1.003 175.136 176.300 -0.268 0.000 0.995 86 R CA -0.564 55.321 56.100 -0.358 0.000 0.917 86 R CB 1.782 31.774 30.300 -0.513 0.000 1.217 86 R HN -0.171 nan 8.270 nan 0.000 0.471 87 S N 3.093 118.672 115.700 -0.202 0.000 2.549 87 S HA 0.191 4.662 4.470 0.003 0.000 0.279 87 S C -1.948 172.508 174.600 -0.240 0.000 1.321 87 S CA -0.704 57.386 58.200 -0.184 0.000 1.054 87 S CB 0.627 63.756 63.200 -0.119 0.000 0.899 87 S HN 0.430 nan 8.310 nan 0.000 0.497 88 P HA 0.089 nan 4.420 nan 0.000 0.225 88 P C 0.725 177.858 177.300 -0.278 0.000 1.768 88 P CA -0.101 62.699 63.100 -0.500 0.000 0.943 88 P CB -0.578 30.665 31.700 -0.763 0.000 1.936 89 V N -1.389 118.420 119.914 -0.176 0.000 3.406 89 V HA 0.027 4.149 4.120 0.003 0.000 0.263 89 V C 1.160 177.214 176.094 -0.067 0.000 1.172 89 V CA 0.360 62.602 62.300 -0.097 0.000 1.140 89 V CB -1.205 30.581 31.823 -0.061 0.000 0.784 89 V HN 0.351 nan 8.190 nan 0.000 0.467 90 S N 0.626 116.283 115.700 -0.071 0.000 2.576 90 S HA 0.099 4.571 4.470 0.003 0.000 0.272 90 S C 1.100 175.702 174.600 0.003 0.000 1.352 90 S CA 0.629 58.819 58.200 -0.017 0.000 1.021 90 S CB 1.317 64.518 63.200 0.002 0.000 0.887 90 S HN 0.501 nan 8.310 nan 0.000 0.542 91 E N 2.343 122.582 120.200 0.065 0.000 2.085 91 E HA -0.132 4.219 4.350 0.003 0.000 0.194 91 E C 2.036 178.694 176.600 0.098 0.000 0.994 91 E CA 2.034 58.505 56.400 0.118 0.000 0.801 91 E CB -0.930 28.885 29.700 0.191 0.000 0.743 91 E HN 0.832 nan 8.360 nan 0.000 0.453 92 A N -0.425 122.477 122.820 0.138 0.000 1.929 92 A HA -0.129 4.193 4.320 0.003 0.000 0.216 92 A C 2.554 180.144 177.584 0.009 0.000 1.176 92 A CA 1.307 53.420 52.037 0.128 0.000 0.628 92 A CB -0.834 18.356 19.000 0.315 0.000 0.816 92 A HN 0.494 nan 8.150 nan 0.000 0.444 93 C N -1.187 118.103 119.300 -0.016 0.000 2.476 93 C HA -0.011 4.451 4.460 0.003 0.000 0.278 93 C C 2.768 177.737 174.990 -0.035 0.000 1.274 93 C CA 0.978 59.934 59.018 -0.103 0.000 1.713 93 C CB -1.136 26.290 27.740 -0.524 0.000 2.039 93 C HN 0.722 nan 8.230 nan 0.000 0.484 94 R N 1.145 121.605 120.500 -0.067 0.000 2.096 94 R HA -0.151 4.191 4.340 0.003 0.000 0.240 94 R C 2.245 178.537 176.300 -0.014 0.000 1.139 94 R CA 2.222 58.323 56.100 0.002 0.000 0.952 94 R CB -0.877 29.434 30.300 0.018 0.000 0.854 94 R HN 0.558 nan 8.270 nan 0.000 0.436 95 G N 0.209 108.822 108.800 -0.312 0.000 2.469 95 G HA2 -0.238 3.724 3.960 0.003 0.000 0.220 95 G HA3 -0.238 3.724 3.960 0.003 0.000 0.220 95 G C 1.457 176.010 174.900 -0.579 0.000 1.136 95 G CA 0.990 45.386 45.100 -1.175 0.000 0.759 95 G HN 0.266 nan 8.290 nan 0.000 0.562 96 V N 0.968 120.762 119.914 -0.201 0.000 2.343 96 V HA -0.140 3.981 4.120 0.003 0.000 0.247 96 V C 2.917 179.057 176.094 0.077 0.000 1.051 96 V CA 1.572 63.897 62.300 0.042 0.000 1.036 96 V CB -0.398 31.578 31.823 0.256 0.000 0.654 96 V HN 0.376 nan 8.190 nan 0.000 0.451 97 L N -0.521 120.785 121.223 0.139 0.000 2.056 97 L HA -0.151 4.191 4.340 0.003 0.000 0.207 97 L C 2.625 179.538 176.870 0.073 0.000 1.078 97 L CA 1.878 56.792 54.840 0.125 0.000 0.749 97 L CB -1.247 40.913 42.059 0.167 0.000 0.901 97 L HN 0.315 nan 8.230 nan 0.000 0.433 98 T N -0.730 113.881 114.554 0.094 0.000 2.759 98 T HA -0.212 4.139 4.350 0.003 0.000 0.269 98 T C 2.079 176.817 174.700 0.064 0.000 1.042 98 T CA 1.606 63.784 62.100 0.130 0.000 1.140 98 T CB -0.423 68.591 68.868 0.242 0.000 0.864 98 T HN 0.394 nan 8.240 nan 0.000 0.455 99 C N 0.836 120.160 119.300 0.040 0.000 2.432 99 C HA 0.047 4.509 4.460 0.003 0.000 0.277 99 C C 2.704 177.685 174.990 -0.015 0.000 1.249 99 C CA 0.347 59.381 59.018 0.027 0.000 1.725 99 C CB -1.392 26.388 27.740 0.067 0.000 2.028 99 C HN 0.515 nan 8.230 nan 0.000 0.477 100 L N 0.265 121.455 121.223 -0.055 0.000 2.017 100 L HA -0.223 4.118 4.340 0.003 0.000 0.208 100 L C 2.806 179.583 176.870 -0.155 0.000 1.073 100 L CA 1.661 56.396 54.840 -0.174 0.000 0.745 100 L CB -0.855 41.005 42.059 -0.331 0.000 0.894 100 L HN 0.464 nan 8.230 nan 0.000 0.432 101 Q N 0.094 119.851 119.800 -0.070 0.000 2.061 101 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 101 Q C 2.173 178.167 176.000 -0.009 0.000 0.984 101 Q CA 1.912 57.702 55.803 -0.022 0.000 0.846 101 Q CB -0.337 28.424 28.738 0.038 0.000 0.902 101 Q HN 0.545 nan 8.270 nan 0.000 0.421 102 G N 0.818 109.625 108.800 0.011 0.000 2.450 102 G HA2 -0.225 3.737 3.960 0.003 0.000 0.220 102 G HA3 -0.225 3.737 3.960 0.003 0.000 0.220 102 G C 1.233 176.122 174.900 -0.017 0.000 1.130 102 G CA 0.710 45.828 45.100 0.030 0.000 0.760 102 G HN 0.347 nan 8.290 nan 0.000 0.557 103 L N 0.312 121.478 121.223 -0.094 0.000 2.599 103 L HA 0.261 4.602 4.340 0.003 0.000 0.230 103 L C 2.000 178.740 176.870 -0.216 0.000 1.141 103 L CA 0.393 55.116 54.840 -0.194 0.000 0.877 103 L CB 0.007 41.823 42.059 -0.405 0.000 1.009 103 L HN 0.374 nan 8.230 nan 0.000 0.447 104 G N 0.556 109.282 108.800 -0.123 0.000 2.143 104 G HA2 -0.270 3.692 3.960 0.003 0.000 0.249 104 G HA3 -0.270 3.692 3.960 0.003 0.000 0.249 104 G C 0.058 174.901 174.900 -0.096 0.000 0.981 104 G CA -0.237 44.817 45.100 -0.076 0.000 0.665 104 G HN 0.234 nan 8.290 nan 0.000 0.528 105 L N 0.994 122.113 121.223 -0.173 0.000 2.272 105 L HA 0.448 4.790 4.340 0.003 0.000 0.289 105 L C -0.190 176.621 176.870 -0.098 0.000 1.032 105 L CA -0.952 53.803 54.840 -0.141 0.000 0.810 105 L CB 1.446 43.319 42.059 -0.311 0.000 1.205 105 L HN 0.051 nan 8.230 nan 0.000 0.422 106 D N 5.406 125.847 120.400 0.070 0.000 2.339 106 D HA 0.176 4.818 4.640 0.003 0.000 0.241 106 D C -1.679 174.723 176.300 0.170 0.000 1.183 106 D CA -1.946 52.112 54.000 0.097 0.000 0.859 106 D CB 1.748 42.619 40.800 0.119 0.000 1.067 106 D HN 0.206 nan 8.370 nan 0.000 0.484 107 P HA -0.066 nan 4.420 nan 0.000 0.222 107 P C 0.973 178.421 177.300 0.245 0.000 1.147 107 P CA 0.745 63.956 63.100 0.186 0.000 0.790 107 P CB 0.231 32.003 31.700 0.120 0.000 0.780 108 A N -0.006 122.918 122.820 0.174 0.000 1.978 108 A HA -0.213 4.109 4.320 0.003 0.000 0.220 108 A C 2.206 179.886 177.584 0.160 0.000 1.170 108 A CA 2.504 54.626 52.037 0.141 0.000 0.636 108 A CB -1.883 17.177 19.000 0.100 0.000 0.810 108 A HN 0.369 nan 8.150 nan 0.000 0.448 109 T N -4.028 110.645 114.554 0.198 0.000 3.067 109 T HA 0.042 4.394 4.350 0.003 0.000 0.261 109 T C 0.904 175.708 174.700 0.173 0.000 1.110 109 T CA 0.553 62.744 62.100 0.152 0.000 1.113 109 T CB -0.365 68.569 68.868 0.110 0.000 0.917 109 T HN 0.586 nan 8.240 nan 0.000 0.499 110 R N 0.969 121.667 120.500 0.330 0.000 3.741 110 R HA -0.139 4.203 4.340 0.003 0.000 0.292 110 R C -0.793 175.611 176.300 0.174 0.000 1.176 110 R CA 0.842 57.224 56.100 0.470 0.000 0.794 110 R CB -2.173 28.360 30.300 0.389 0.000 1.213 110 R HN 0.430 nan 8.270 nan 0.000 0.494 111 D N 0.896 121.131 120.400 -0.275 0.000 2.564 111 D HA 0.086 4.728 4.640 0.003 0.000 0.226 111 D C 1.022 176.653 176.300 -1.116 0.000 1.149 111 D CA -0.327 53.349 54.000 -0.538 0.000 0.994 111 D CB 0.599 41.173 40.800 -0.376 0.000 1.029 111 D HN 0.072 nan 8.370 nan 0.000 0.517 112 L N 2.721 123.446 121.223 -0.829 0.000 2.081 112 L HA -0.197 4.144 4.340 0.003 0.000 0.212 112 L C 1.945 178.529 176.870 -0.476 0.000 1.080 112 L CA 1.795 56.157 54.840 -0.797 0.000 0.754 112 L CB -0.190 41.321 42.059 -0.914 0.000 0.893 112 L HN 0.329 nan 8.230 nan 0.000 0.433 113 Q N -0.946 118.642 119.800 -0.354 0.000 2.084 113 Q HA -0.121 4.220 4.340 0.003 0.000 0.202 113 Q C 2.382 178.285 176.000 -0.161 0.000 0.978 113 Q CA 1.737 57.419 55.803 -0.200 0.000 0.844 113 Q CB -0.690 27.960 28.738 -0.145 0.000 0.898 113 Q HN 0.462 nan 8.270 nan 0.000 0.426 114 V N 0.672 120.436 119.914 -0.250 0.000 2.343 114 V HA -0.259 3.862 4.120 0.003 0.000 0.247 114 V C 2.045 178.133 176.094 -0.010 0.000 1.051 114 V CA 1.590 63.803 62.300 -0.145 0.000 1.036 114 V CB -0.797 30.928 31.823 -0.164 0.000 0.654 114 V HN 0.240 nan 8.190 nan 0.000 0.451 115 Y N 1.023 121.312 120.300 -0.018 0.000 2.128 115 Y HA -0.216 4.336 4.550 0.003 0.000 0.284 115 Y C 2.627 178.656 175.900 0.214 0.000 1.154 115 Y CA 1.187 59.314 58.100 0.045 0.000 1.149 115 Y CB -1.125 37.336 38.460 0.001 0.000 0.976 115 Y HN 0.207 nan 8.280 nan 0.000 0.505 116 R N 0.258 120.928 120.500 0.283 0.000 2.096 116 R HA -0.160 4.181 4.340 0.003 0.000 0.235 116 R C 2.056 178.509 176.300 0.254 0.000 1.127 116 R CA 1.523 57.798 56.100 0.293 0.000 0.968 116 R CB -0.385 29.962 30.300 0.079 0.000 0.861 116 R HN 0.479 nan 8.270 nan 0.000 0.440 117 E N -0.175 120.110 120.200 0.143 0.000 2.160 117 E HA -0.257 4.095 4.350 0.003 0.000 0.195 117 E C 1.595 178.255 176.600 0.099 0.000 0.991 117 E CA 1.302 57.758 56.400 0.092 0.000 0.810 117 E CB -0.203 29.526 29.700 0.048 0.000 0.742 117 E HN 0.384 nan 8.360 nan 0.000 0.466 118 Y N 0.326 120.604 120.300 -0.038 0.000 2.128 118 Y HA -0.271 4.281 4.550 0.003 0.000 0.284 118 Y C 1.659 177.450 175.900 -0.182 0.000 1.154 118 Y CA 1.700 59.679 58.100 -0.201 0.000 1.149 118 Y CB -0.259 37.936 38.460 -0.441 0.000 0.976 118 Y HN -0.042 nan 8.280 nan 0.000 0.505 119 F N -0.248 119.862 119.950 0.267 0.000 2.367 119 F HA 0.074 4.602 4.527 0.002 0.000 0.298 119 F C 2.504 178.372 175.800 0.113 0.000 1.094 119 F CA 0.765 58.917 58.000 0.253 0.000 1.409 119 F CB -0.941 38.192 39.000 0.221 0.000 1.064 119 F HN 0.129 nan 8.300 nan 0.000 0.528 120 A N 0.153 123.088 122.820 0.191 0.000 2.067 120 A HA -0.153 4.169 4.320 0.003 0.000 0.219 120 A C 2.050 179.672 177.584 0.064 0.000 1.158 120 A CA 1.234 53.328 52.037 0.095 0.000 0.661 120 A CB -0.564 18.471 19.000 0.058 0.000 0.801 120 A HN 0.339 nan 8.150 nan 0.000 0.452 121 K N -0.401 120.003 120.400 0.007 0.000 2.459 121 K HA 0.070 4.392 4.320 0.003 0.000 0.193 121 K C -0.030 176.557 176.600 -0.022 0.000 1.030 121 K CA 0.506 56.770 56.287 -0.038 0.000 1.026 121 K CB 0.176 32.604 32.500 -0.120 0.000 0.809 121 K HN 0.379 nan 8.250 nan 0.000 0.504 122 K N 0.681 121.115 120.400 0.057 0.000 2.281 122 K HA 0.192 4.513 4.320 0.003 0.000 0.242 122 K C -0.131 176.574 176.600 0.175 0.000 0.971 122 K CA -0.678 55.640 56.287 0.050 0.000 0.834 122 K CB 1.924 34.408 32.500 -0.027 0.000 1.181 122 K HN -0.058 nan 8.250 nan 0.000 0.435 123 T N -2.013 112.563 114.554 0.037 0.000 2.874 123 T HA 0.127 4.478 4.350 0.003 0.000 0.281 123 T C 1.136 175.719 174.700 -0.194 0.000 0.994 123 T CA -0.582 61.543 62.100 0.041 0.000 1.015 123 T CB 1.394 70.260 68.868 -0.003 0.000 1.028 123 T HN 0.367 nan 8.240 nan 0.000 0.523 124 S N 0.732 116.358 115.700 -0.123 0.000 2.359 124 S HA -0.129 4.343 4.470 0.003 0.000 0.224 124 S C 1.962 176.326 174.600 -0.394 0.000 1.035 124 S CA 1.714 59.664 58.200 -0.418 0.000 1.018 124 S CB -0.546 62.628 63.200 -0.043 0.000 0.876 124 S HN 0.848 nan 8.310 nan 0.000 0.448 125 E N 1.163 121.243 120.200 -0.200 0.000 2.072 125 E HA -0.096 4.256 4.350 0.003 0.000 0.191 125 E C 2.086 178.593 176.600 -0.154 0.000 0.985 125 E CA 1.022 57.334 56.400 -0.147 0.000 0.801 125 E CB -0.199 29.450 29.700 -0.086 0.000 0.750 125 E HN 0.559 nan 8.360 nan 0.000 0.452 126 E N 0.140 120.242 120.200 -0.164 0.000 2.077 126 E HA -0.254 4.097 4.350 0.003 0.000 0.193 126 E C 2.063 178.556 176.600 -0.180 0.000 0.989 126 E CA 1.189 57.503 56.400 -0.144 0.000 0.800 126 E CB -0.038 29.587 29.700 -0.125 0.000 0.746 126 E HN 0.087 nan 8.360 nan 0.000 0.452 127 Q N 0.616 120.220 119.800 -0.327 0.000 2.172 127 Q HA -0.098 4.244 4.340 0.003 0.000 0.200 127 Q C 2.011 177.888 176.000 -0.206 0.000 0.964 127 Q CA 0.920 56.533 55.803 -0.317 0.000 0.855 127 Q CB 0.031 28.342 28.738 -0.711 0.000 0.918 127 Q HN 0.097 nan 8.270 nan 0.000 0.444 128 V N 1.003 120.784 119.914 -0.222 0.000 2.343 128 V HA -0.252 3.870 4.120 0.003 0.000 0.247 128 V C 1.626 177.697 176.094 -0.039 0.000 1.051 128 V CA 2.098 64.349 62.300 -0.081 0.000 1.036 128 V CB -0.583 31.224 31.823 -0.026 0.000 0.654 128 V HN 0.394 nan 8.190 nan 0.000 0.451 129 D N -0.127 120.241 120.400 -0.054 0.000 2.097 129 D HA -0.135 4.507 4.640 0.003 0.000 0.195 129 D C 2.318 178.606 176.300 -0.020 0.000 0.989 129 D CA 1.928 55.909 54.000 -0.032 0.000 0.827 129 D CB -0.513 40.265 40.800 -0.036 0.000 0.966 129 D HN 0.383 nan 8.370 nan 0.000 0.456 130 T N 0.559 115.101 114.554 -0.020 0.000 2.652 130 T HA -0.111 4.241 4.350 0.003 0.000 0.267 130 T C 2.238 176.952 174.700 0.022 0.000 1.039 130 T CA 1.061 63.168 62.100 0.012 0.000 1.153 130 T CB -0.431 68.462 68.868 0.040 0.000 0.863 130 T HN -0.036 nan 8.240 nan 0.000 0.428 131 V N 1.427 121.352 119.914 0.019 0.000 2.358 131 V HA -0.081 4.041 4.120 0.003 0.000 0.246 131 V C 2.510 178.606 176.094 0.004 0.000 1.047 131 V CA 1.367 63.681 62.300 0.024 0.000 1.035 131 V CB -0.677 31.168 31.823 0.037 0.000 0.658 131 V HN 0.434 nan 8.190 nan 0.000 0.452 132 L N -0.360 120.854 121.223 -0.014 0.000 2.083 132 L HA -0.227 4.115 4.340 0.003 0.000 0.209 132 L C 2.633 179.485 176.870 -0.030 0.000 1.083 132 L CA 1.741 56.556 54.840 -0.041 0.000 0.752 132 L CB -0.544 41.474 42.059 -0.068 0.000 0.899 132 L HN 0.439 nan 8.230 nan 0.000 0.433 133 Q N 0.485 120.279 119.800 -0.011 0.000 2.016 133 Q HA -0.191 4.151 4.340 0.003 0.000 0.200 133 Q C 2.415 178.427 176.000 0.021 0.000 0.978 133 Q CA 1.405 57.209 55.803 0.000 0.000 0.833 133 Q CB -0.003 28.738 28.738 0.006 0.000 0.895 133 Q HN 0.494 nan 8.270 nan 0.000 0.427 134 L N 0.127 121.370 121.223 0.034 0.000 2.083 134 L HA -0.147 4.195 4.340 0.003 0.000 0.209 134 L C 2.367 179.306 176.870 0.114 0.000 1.083 134 L CA 1.144 56.025 54.840 0.068 0.000 0.752 134 L CB -0.411 41.678 42.059 0.049 0.000 0.899 134 L HN 0.244 nan 8.230 nan 0.000 0.433 135 A N -1.146 121.707 122.820 0.056 0.000 2.208 135 A HA -0.074 4.247 4.320 0.003 0.000 0.209 135 A C 0.957 178.563 177.584 0.037 0.000 1.161 135 A CA 0.355 52.437 52.037 0.075 0.000 0.782 135 A CB -0.326 18.696 19.000 0.038 0.000 0.816 135 A HN 0.554 nan 8.150 nan 0.000 0.477 136 N N -0.920 117.775 118.700 -0.008 0.000 2.727 136 N HA -0.139 4.603 4.740 0.003 0.000 0.251 136 N C -0.985 174.422 175.510 -0.171 0.000 1.040 136 N CA 0.926 53.932 53.050 -0.073 0.000 0.712 136 N CB -1.597 36.848 38.487 -0.070 0.000 0.912 136 N HN 0.161 nan 8.380 nan 0.000 0.545 137 V N 1.304 121.118 119.914 -0.167 0.000 2.357 137 V HA 0.316 4.438 4.120 0.003 0.000 0.284 137 V C 1.408 177.418 176.094 -0.140 0.000 1.018 137 V CA 0.136 62.297 62.300 -0.232 0.000 0.841 137 V CB 1.568 33.243 31.823 -0.247 0.000 0.991 137 V HN 0.500 nan 8.190 nan 0.000 0.437 138 S N 2.425 118.071 115.700 -0.090 0.000 2.458 138 S HA 0.153 4.625 4.470 0.003 0.000 0.223 138 S C 0.177 174.798 174.600 0.035 0.000 1.019 138 S CA 0.068 58.275 58.200 0.011 0.000 0.937 138 S CB 0.102 63.338 63.200 0.060 0.000 0.788 138 S HN 0.748 nan 8.310 nan 0.000 0.511 139 D N 0.006 120.415 120.400 0.015 0.000 2.964 139 D HA 0.612 5.253 4.640 0.003 0.000 0.234 139 D C -1.708 174.579 176.300 -0.022 0.000 1.223 139 D CA -0.460 53.601 54.000 0.100 0.000 0.889 139 D CB 2.451 43.527 40.800 0.459 0.000 1.609 139 D HN 0.028 nan 8.370 nan 0.000 0.523 140 V N 2.247 122.059 119.914 -0.170 0.000 2.495 140 V HA 0.499 4.621 4.120 0.003 0.000 0.298 140 V C 0.167 176.245 176.094 -0.026 0.000 1.031 140 V CA -0.679 61.497 62.300 -0.207 0.000 0.871 140 V CB 1.658 33.153 31.823 -0.548 0.000 0.988 140 V HN 0.376 nan 8.190 nan 0.000 0.432 144 N N 2.182 120.908 118.700 0.043 0.000 2.446 144 N HA 0.491 5.232 4.740 0.003 0.000 0.265 144 N C -1.426 174.114 175.510 0.050 0.000 0.975 144 N CA -0.822 52.344 53.050 0.194 0.000 0.928 144 N CB 1.292 39.910 38.487 0.218 0.000 1.160 144 N HN 0.432 nan 8.380 nan 0.000 0.495 145 D N 2.762 123.234 120.400 0.121 0.000 2.460 145 D HA 0.224 4.866 4.640 0.003 0.000 0.232 145 D C -1.768 174.471 176.300 -0.100 0.000 1.079 145 D CA -2.470 51.572 54.000 0.071 0.000 0.864 145 D CB 1.440 42.367 40.800 0.213 0.000 1.048 145 D HN 0.283 nan 8.370 nan 0.000 0.523 146 P HA -0.055 nan 4.420 nan 0.000 0.230 146 P C 0.941 177.935 177.300 -0.510 0.000 1.158 146 P CA 0.511 63.042 63.100 -0.948 0.000 0.769 146 P CB -0.013 30.496 31.700 -1.986 0.000 0.807 147 F N -0.230 119.741 119.950 0.035 0.000 2.789 147 F HA 0.113 4.641 4.527 0.003 0.000 0.300 147 F C 1.199 177.109 175.800 0.184 0.000 1.132 147 F CA 0.036 58.178 58.000 0.236 0.000 1.404 147 F CB -0.312 38.816 39.000 0.213 0.000 1.114 147 F HN -0.096 nan 8.300 nan 0.000 0.584 148 D N 0.754 121.298 120.400 0.239 0.000 2.313 148 D HA -0.006 4.636 4.640 0.003 0.000 0.239 148 D C 0.443 176.827 176.300 0.141 0.000 1.142 148 D CA -0.010 54.103 54.000 0.189 0.000 0.847 148 D CB 1.039 41.939 40.800 0.167 0.000 1.082 148 D HN 0.038 nan 8.370 nan 0.000 0.480 149 D N 3.200 123.689 120.400 0.147 0.000 2.123 149 D HA -0.176 4.465 4.640 0.003 0.000 0.196 149 D C 1.435 177.775 176.300 0.066 0.000 0.992 149 D CA 0.975 55.047 54.000 0.119 0.000 0.833 149 D CB 0.173 41.047 40.800 0.123 0.000 0.954 149 D HN 0.488 nan 8.370 nan 0.000 0.455 150 N N 0.788 119.517 118.700 0.048 0.000 2.084 150 N HA -0.156 4.586 4.740 0.003 0.000 0.190 150 N C 1.740 177.234 175.510 -0.028 0.000 1.030 150 N CA 0.719 53.769 53.050 -0.000 0.000 0.849 150 N CB -0.295 38.185 38.487 -0.012 0.000 1.012 150 N HN 0.410 nan 8.380 nan 0.000 0.423 151 E N 0.982 121.186 120.200 0.008 0.000 2.072 151 E HA -0.106 4.246 4.350 0.003 0.000 0.190 151 E C 2.074 178.766 176.600 0.153 0.000 0.982 151 E CA 0.377 56.803 56.400 0.044 0.000 0.803 151 E CB 0.143 29.924 29.700 0.135 0.000 0.755 151 E HN 0.208 nan 8.360 nan 0.000 0.453 152 R N 0.609 121.191 120.500 0.137 0.000 2.105 152 R HA -0.133 4.209 4.340 0.003 0.000 0.239 152 R C 2.330 178.725 176.300 0.158 0.000 1.135 152 R CA 1.286 57.489 56.100 0.171 0.000 0.967 152 R CB -0.229 30.086 30.300 0.025 0.000 0.861 152 R HN 0.216 nan 8.270 nan 0.000 0.442 153 I N 0.467 121.063 120.570 0.042 0.000 2.264 153 I HA -0.275 3.897 4.170 0.003 0.000 0.248 153 I C 2.090 178.150 176.117 -0.095 0.000 1.111 153 I CA 1.365 62.655 61.300 -0.018 0.000 1.382 153 I CB -0.197 37.781 38.000 -0.037 0.000 1.060 153 I HN 0.213 nan 8.210 nan 0.000 0.418 154 S N -0.043 115.524 115.700 -0.223 0.000 2.355 154 S HA -0.187 4.285 4.470 0.003 0.000 0.222 154 S C 1.580 175.897 174.600 -0.472 0.000 1.031 154 S CA 1.290 59.175 58.200 -0.524 0.000 0.993 154 S CB -0.491 62.074 63.200 -1.058 0.000 0.859 154 S HN 0.452 nan 8.310 nan 0.000 0.453 155 W N 1.945 123.143 121.300 -0.170 0.000 2.338 155 W HA 0.006 4.667 4.660 0.003 0.000 0.304 155 W C 2.035 178.526 176.519 -0.047 0.000 1.212 155 W CA 0.447 57.788 57.345 -0.006 0.000 1.264 155 W CB -0.639 28.982 29.460 0.268 0.000 1.142 155 W HN 0.207 nan 8.180 nan 0.000 0.512 156 L N -0.255 121.079 121.223 0.185 0.000 2.141 156 L HA -0.154 4.188 4.340 0.003 0.000 0.209 156 L C 1.660 178.517 176.870 -0.022 0.000 1.094 156 L CA 1.251 56.118 54.840 0.045 0.000 0.763 156 L CB -0.672 41.400 42.059 0.023 0.000 0.908 156 L HN 0.006 nan 8.230 nan 0.000 0.437 157 E N -0.337 119.826 120.200 -0.061 0.000 2.445 157 E HA 0.077 4.428 4.350 0.003 0.000 0.189 157 E C 1.139 177.677 176.600 -0.104 0.000 1.069 157 E CA 0.400 56.747 56.400 -0.089 0.000 0.871 157 E CB 0.209 29.842 29.700 -0.111 0.000 0.991 157 E HN 0.490 nan 8.360 nan 0.000 0.481 158 G N 1.450 110.198 108.800 -0.086 0.000 2.157 158 G HA2 -0.227 3.735 3.960 0.003 0.000 0.239 158 G HA3 -0.227 3.735 3.960 0.003 0.000 0.239 158 G C 0.106 174.941 174.900 -0.110 0.000 0.982 158 G CA -0.387 44.674 45.100 -0.065 0.000 0.650 158 G HN 0.018 nan 8.290 nan 0.000 0.527 159 K N 1.141 121.396 120.400 -0.243 0.000 2.416 159 K HA 0.280 4.602 4.320 0.003 0.000 0.283 159 K C 0.468 176.916 176.600 -0.253 0.000 1.037 159 K CA 0.341 56.422 56.287 -0.344 0.000 0.995 159 K CB 0.706 32.738 32.500 -0.780 0.000 0.938 159 K HN 0.409 nan 8.250 nan 0.000 0.475 160 Q N 3.190 122.948 119.800 -0.071 0.000 2.309 160 Q HA 0.413 4.754 4.340 0.003 0.000 0.264 160 Q C -2.147 173.902 176.000 0.082 0.000 1.008 160 Q CA -2.070 53.751 55.803 0.031 0.000 0.853 160 Q CB 1.567 30.337 28.738 0.053 0.000 1.314 160 Q HN 0.381 nan 8.270 nan 0.000 0.448 161 P HA -0.007 nan 4.420 nan 0.000 0.274 161 P C -0.592 176.680 177.300 -0.048 0.000 1.237 161 P CA -0.264 62.778 63.100 -0.096 0.000 0.793 161 P CB 0.548 32.149 31.700 -0.165 0.000 0.977 162 D N -0.683 119.672 120.400 -0.076 0.000 2.361 162 D HA -0.014 4.628 4.640 0.003 0.000 0.239 162 D C 1.175 177.454 176.300 -0.034 0.000 1.200 162 D CA -0.372 53.613 54.000 -0.026 0.000 0.915 162 D CB 0.094 40.884 40.800 -0.018 0.000 1.170 162 D HN 0.242 nan 8.370 nan 0.000 0.444 163 S N 0.299 115.936 115.700 -0.106 0.000 2.507 163 S HA -0.142 4.330 4.470 0.003 0.000 0.235 163 S C 1.504 175.811 174.600 -0.488 0.000 0.988 163 S CA 0.272 58.356 58.200 -0.194 0.000 0.944 163 S CB -0.365 62.788 63.200 -0.077 0.000 0.762 163 S HN 0.531 nan 8.310 nan 0.000 0.526 164 R N -0.514 119.687 120.500 -0.498 0.000 2.275 164 R HA 0.296 4.638 4.340 0.003 0.000 0.199 164 R C -0.674 175.248 176.300 -0.630 0.000 0.989 164 R CA 0.307 56.029 56.100 -0.629 0.000 1.016 164 R CB 0.017 30.007 30.300 -0.515 0.000 0.918 164 R HN 0.399 nan 8.270 nan 0.000 0.473 165 F N 0.194 119.859 119.950 -0.474 0.000 2.469 165 F HA 0.367 4.895 4.527 0.002 0.000 0.332 165 F C 0.507 176.029 175.800 -0.463 0.000 1.103 165 F CA -0.854 56.927 58.000 -0.364 0.000 0.979 165 F CB 1.266 40.103 39.000 -0.272 0.000 1.137 165 F HN -0.096 nan 8.300 nan 0.000 0.463 166 H N 1.107 120.280 119.070 0.171 0.000 2.637 166 H HA 0.682 5.239 4.556 0.003 0.000 0.363 166 H C -0.638 174.753 175.328 0.105 0.000 1.131 166 H CA -1.031 55.121 56.048 0.173 0.000 1.183 166 H CB 1.989 31.907 29.762 0.259 0.000 1.637 166 H HN 0.736 nan 8.280 nan 0.000 0.531 167 A N 1.534 124.495 122.820 0.235 0.000 2.316 167 A HA 0.685 5.007 4.320 0.003 0.000 0.284 167 A C -0.278 177.257 177.584 -0.083 0.000 1.115 167 A CA -0.145 51.970 52.037 0.130 0.000 0.812 167 A CB 0.368 19.476 19.000 0.180 0.000 1.064 167 A HN 0.758 nan 8.150 nan 0.000 0.489 168 A N 1.589 124.290 122.820 -0.197 0.000 2.381 168 A HA 0.563 4.884 4.320 0.003 0.000 0.299 168 A C -1.003 176.457 177.584 -0.207 0.000 1.049 168 A CA -0.501 51.290 52.037 -0.410 0.000 0.715 168 A CB 0.952 19.458 19.000 -0.824 0.000 1.222 168 A HN 1.477 nan 8.150 nan 0.000 0.428 169 L N 2.838 123.971 121.223 -0.150 0.000 2.295 169 L HA 0.389 4.731 4.340 0.003 0.000 0.288 169 L C 0.609 177.486 176.870 0.013 0.000 1.079 169 L CA 0.084 54.862 54.840 -0.103 0.000 0.830 169 L CB 0.169 42.166 42.059 -0.104 0.000 1.200 169 L HN 0.715 nan 8.230 nan 0.000 0.438 170 R N 5.103 125.624 120.500 0.036 0.000 2.298 170 R HA 0.302 4.643 4.340 0.003 0.000 0.310 170 R C -0.235 176.184 176.300 0.198 0.000 1.068 170 R CA -0.219 55.961 56.100 0.133 0.000 0.957 170 R CB 0.490 30.877 30.300 0.144 0.000 1.003 170 R HN 0.892 nan 8.270 nan 0.000 0.454 171 L N 3.819 125.178 121.223 0.227 0.000 2.959 171 L HA 0.146 4.488 4.340 0.003 0.000 0.259 171 L C 0.579 177.561 176.870 0.187 0.000 1.185 171 L CA -0.263 54.742 54.840 0.275 0.000 0.998 171 L CB 0.569 42.781 42.059 0.256 0.000 1.337 171 L HN 0.633 nan 8.230 nan 0.000 0.555 172 D N 1.386 121.878 120.400 0.153 0.000 2.133 172 D HA -0.180 4.461 4.640 0.003 0.000 0.192 172 D C -0.726 175.565 176.300 -0.015 0.000 1.001 172 D CA 1.606 55.662 54.000 0.092 0.000 0.844 172 D CB -1.141 39.730 40.800 0.117 0.000 0.944 172 D HN 0.237 nan 8.370 nan 0.000 0.447 173 P HA -0.066 nan 4.420 nan 0.000 0.219 173 P C 1.557 178.576 177.300 -0.468 0.000 1.150 173 P CA 0.511 63.372 63.100 -0.398 0.000 0.814 173 P CB 0.085 31.354 31.700 -0.718 0.000 0.787 174 L N -0.803 120.160 121.223 -0.433 0.000 2.005 174 L HA -0.112 4.229 4.340 0.003 0.000 0.207 174 L C 2.104 178.987 176.870 0.023 0.000 1.072 174 L CA 1.937 56.712 54.840 -0.107 0.000 0.744 174 L CB -1.249 40.904 42.059 0.157 0.000 0.895 174 L HN -0.127 nan 8.230 nan 0.000 0.433 175 L N -0.870 120.368 121.223 0.026 0.000 2.162 175 L HA -0.042 4.299 4.340 0.003 0.000 0.205 175 L C 1.707 178.600 176.870 0.039 0.000 1.086 175 L CA 0.814 55.672 54.840 0.030 0.000 0.778 175 L CB -0.675 41.435 42.059 0.085 0.000 0.928 175 L HN 0.342 nan 8.230 nan 0.000 0.446 176 N N -0.165 118.559 118.700 0.040 0.000 2.356 176 N HA -0.013 4.728 4.740 0.003 0.000 0.178 176 N C 0.456 175.985 175.510 0.032 0.000 1.075 176 N CA 0.526 53.607 53.050 0.050 0.000 0.889 176 N CB 0.471 38.995 38.487 0.063 0.000 0.999 176 N HN 0.394 nan 8.380 nan 0.000 0.464 177 E N -0.800 119.401 120.200 0.002 0.000 3.105 177 E HA 0.065 4.417 4.350 0.003 0.000 0.198 177 E C -0.077 176.507 176.600 -0.027 0.000 0.976 177 E CA -0.226 56.161 56.400 -0.021 0.000 1.219 177 E CB 0.202 29.863 29.700 -0.066 0.000 1.081 177 E HN 0.143 nan 8.360 nan 0.000 0.464 178 Y N 2.388 122.620 120.300 -0.113 0.000 2.256 178 Y HA -0.235 4.317 4.550 0.003 0.000 0.288 178 Y C 2.018 177.856 175.900 -0.102 0.000 1.155 178 Y CA 1.676 59.703 58.100 -0.122 0.000 1.203 178 Y CB 0.348 38.743 38.460 -0.109 0.000 0.980 178 Y HN 0.048 nan 8.280 nan 0.000 0.530 179 E N 0.149 120.308 120.200 -0.069 0.000 2.118 179 E HA -0.254 4.098 4.350 0.003 0.000 0.195 179 E C 2.018 178.565 176.600 -0.088 0.000 0.992 179 E CA 1.679 58.018 56.400 -0.100 0.000 0.804 179 E CB -0.246 29.457 29.700 0.005 0.000 0.741 179 E HN 0.699 nan 8.360 nan 0.000 0.458 180 Q N -0.476 119.284 119.800 -0.066 0.000 2.134 180 Q HA 0.007 4.349 4.340 0.003 0.000 0.195 180 Q C 2.153 178.095 176.000 -0.096 0.000 0.958 180 Q CA 1.194 56.996 55.803 -0.000 0.000 0.840 180 Q CB 0.086 28.808 28.738 -0.027 0.000 0.918 180 Q HN 0.164 nan 8.270 nan 0.000 0.467 181 T N 1.395 115.812 114.554 -0.229 0.000 2.915 181 T HA -0.126 4.226 4.350 0.003 0.000 0.269 181 T C 1.578 176.046 174.700 -0.386 0.000 1.071 181 T CA 0.968 62.893 62.100 -0.291 0.000 1.132 181 T CB -0.079 68.576 68.868 -0.354 0.000 0.878 181 T HN 0.193 nan 8.240 nan 0.000 0.479 182 K N 0.278 120.267 120.400 -0.685 0.000 2.097 182 K HA -0.277 4.045 4.320 0.003 0.000 0.214 182 K C 1.992 178.264 176.600 -0.547 0.000 1.052 182 K CA 2.094 57.879 56.287 -0.836 0.000 0.932 182 K CB -0.173 31.638 32.500 -1.149 0.000 0.716 182 K HN 0.568 nan 8.250 nan 0.000 0.455 183 H N -1.122 117.781 119.070 -0.279 0.000 2.403 183 H HA 0.062 4.620 4.556 0.003 0.000 0.298 183 H C 2.141 177.305 175.328 -0.274 0.000 1.059 183 H CA 1.101 57.022 56.048 -0.212 0.000 1.363 183 H CB 0.193 29.853 29.762 -0.170 0.000 1.410 183 H HN 0.150 nan 8.280 nan 0.000 0.528 184 R N 0.470 120.801 120.500 -0.282 0.000 2.073 184 R HA -0.105 4.236 4.340 0.003 0.000 0.234 184 R C 2.147 177.925 176.300 -0.869 0.000 1.134 184 R CA 1.198 56.891 56.100 -0.679 0.000 0.952 184 R CB -0.412 29.471 30.300 -0.695 0.000 0.850 184 R HN 0.285 nan 8.270 nan 0.000 0.433 185 L N 0.468 121.422 121.223 -0.447 0.000 2.012 185 L HA -0.224 4.118 4.340 0.003 0.000 0.210 185 L C 2.629 179.569 176.870 0.116 0.000 1.073 185 L CA 1.657 56.448 54.840 -0.081 0.000 0.748 185 L CB -0.497 41.525 42.059 -0.062 0.000 0.891 185 L HN 0.244 nan 8.230 nan 0.000 0.431 186 R N -0.212 120.279 120.500 -0.014 0.000 2.096 186 R HA -0.207 4.135 4.340 0.003 0.000 0.235 186 R C 1.925 178.250 176.300 0.043 0.000 1.127 186 R CA 1.677 57.801 56.100 0.040 0.000 0.968 186 R CB -0.375 29.928 30.300 0.006 0.000 0.861 186 R HN 0.296 nan 8.270 nan 0.000 0.440 187 D N -0.536 119.830 120.400 -0.057 0.000 2.218 187 D HA -0.170 4.471 4.640 0.003 0.000 0.204 187 D C 0.755 177.176 176.300 0.202 0.000 0.976 187 D CA 0.846 54.838 54.000 -0.014 0.000 0.853 187 D CB 0.083 40.787 40.800 -0.159 0.000 0.939 187 D HN 0.238 nan 8.370 nan 0.000 0.481 188 W N -0.075 121.334 121.300 0.182 0.000 3.388 188 W HA 0.461 5.123 4.660 0.002 0.000 0.324 188 W C 1.524 178.049 176.519 0.009 0.000 1.250 188 W CA 0.457 57.920 57.345 0.198 0.000 1.809 188 W CB -0.467 29.254 29.460 0.435 0.000 1.083 188 W HN 0.136 nan 8.180 nan 0.000 0.685 189 G N -0.113 108.782 108.800 0.157 0.000 2.159 189 G HA2 -0.326 3.635 3.960 0.003 0.000 0.256 189 G HA3 -0.326 3.635 3.960 0.003 0.000 0.256 189 G C -0.317 174.485 174.900 -0.164 0.000 0.977 189 G CA -0.311 44.762 45.100 -0.045 0.000 0.652 189 G HN 0.239 nan 8.290 nan 0.000 0.531 190 Y N 1.073 121.482 120.300 0.182 0.000 2.452 190 Y HA 0.457 5.009 4.550 0.003 0.000 0.348 190 Y C 1.014 176.968 175.900 0.091 0.000 0.985 190 Y CA -0.718 57.476 58.100 0.158 0.000 1.214 190 Y CB 1.023 39.614 38.460 0.219 0.000 1.136 190 Y HN -0.119 nan 8.280 nan 0.000 0.523 191 K N 4.217 124.714 120.400 0.161 0.000 2.737 191 K HA 0.132 4.454 4.320 0.003 0.000 0.251 191 K C -0.283 176.370 176.600 0.088 0.000 1.280 191 K CA -0.212 56.131 56.287 0.093 0.000 1.219 191 K CB -0.817 31.714 32.500 0.052 0.000 1.587 191 K HN 0.529 nan 8.250 nan 0.000 0.279 192 V N -0.541 119.438 119.914 0.108 0.000 2.686 192 V HA 0.223 4.345 4.120 0.003 0.000 0.295 192 V C 0.422 176.550 176.094 0.057 0.000 1.055 192 V CA -0.858 61.499 62.300 0.096 0.000 1.050 192 V CB 0.644 32.571 31.823 0.173 0.000 0.984 192 V HN 0.267 nan 8.190 nan 0.000 0.482 193 N N 2.874 121.606 118.700 0.055 0.000 2.447 193 N HA 0.277 5.019 4.740 0.003 0.000 0.271 193 N C 0.531 176.087 175.510 0.076 0.000 1.226 193 N CA -0.512 52.566 53.050 0.047 0.000 0.980 193 N CB 0.943 39.447 38.487 0.028 0.000 1.206 193 N HN 0.737 nan 8.380 nan 0.000 0.558 194 D N 0.507 120.945 120.400 0.063 0.000 2.183 194 D HA -0.049 4.593 4.640 0.003 0.000 0.203 194 D C -0.245 176.131 176.300 0.127 0.000 0.969 194 D CA 1.278 55.325 54.000 0.078 0.000 0.842 194 D CB 0.249 41.085 40.800 0.060 0.000 0.957 194 D HN 0.508 nan 8.370 nan 0.000 0.484 195 E N -0.253 120.016 120.200 0.115 0.000 2.313 195 E HA 0.085 4.437 4.350 0.003 0.000 0.272 195 E C -0.266 176.455 176.600 0.202 0.000 1.038 195 E CA -0.494 55.992 56.400 0.142 0.000 0.863 195 E CB 1.059 30.811 29.700 0.088 0.000 1.060 195 E HN 0.098 nan 8.360 nan 0.000 0.402 196 W N 5.812 127.139 121.300 0.046 0.000 2.290 196 W HA 0.085 4.746 4.660 0.003 0.000 0.408 196 W C -0.944 175.593 176.519 0.030 0.000 0.966 196 W CA -0.340 57.027 57.345 0.037 0.000 1.579 196 W CB -0.269 29.200 29.460 0.016 0.000 1.662 196 W HN 0.631 nan 8.180 nan 0.000 0.341 197 N N 1.155 119.705 118.700 -0.249 0.000 2.890 197 N HA 0.288 5.030 4.740 0.003 0.000 0.317 197 N C 0.950 176.260 175.510 -0.333 0.000 1.355 197 N CA 0.164 53.092 53.050 -0.204 0.000 0.803 197 N CB -0.210 38.227 38.487 -0.083 0.000 1.465 197 N HN 0.160 nan 8.380 nan 0.000 0.591 198 E N -0.405 119.679 120.200 -0.194 0.000 2.118 198 E HA -0.061 4.291 4.350 0.003 0.000 0.195 198 E C 1.798 178.293 176.600 -0.175 0.000 0.992 198 E CA 1.876 58.175 56.400 -0.170 0.000 0.804 198 E CB -1.623 28.027 29.700 -0.084 0.000 0.741 198 E HN 0.745 nan 8.360 nan 0.000 0.458 199 G N 0.198 108.912 108.800 -0.142 0.000 2.418 199 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 199 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 199 G C 2.166 176.981 174.900 -0.140 0.000 1.158 199 G CA 1.388 46.428 45.100 -0.100 0.000 0.771 199 G HN 0.524 nan 8.290 nan 0.000 0.545 200 S N 0.404 115.949 115.700 -0.258 0.000 2.368 200 S HA -0.006 4.466 4.470 0.003 0.000 0.224 200 S C 2.280 176.561 174.600 -0.531 0.000 1.029 200 S CA 0.763 58.757 58.200 -0.343 0.000 0.988 200 S CB -0.181 62.753 63.200 -0.443 0.000 0.838 200 S HN 0.379 nan 8.310 nan 0.000 0.462 201 I N 1.547 121.682 120.570 -0.724 0.000 2.179 201 I HA -0.225 3.946 4.170 0.003 0.000 0.242 201 I C 2.877 178.908 176.117 -0.143 0.000 1.088 201 I CA 1.034 62.040 61.300 -0.490 0.000 1.357 201 I CB -0.604 37.168 38.000 -0.380 0.000 1.051 201 I HN 0.225 nan 8.210 nan 0.000 0.409 202 Q N -0.041 119.696 119.800 -0.106 0.000 2.096 202 Q HA -0.205 4.136 4.340 0.003 0.000 0.204 202 Q C 2.156 178.196 176.000 0.066 0.000 0.982 202 Q CA 1.383 57.182 55.803 -0.005 0.000 0.850 202 Q CB -0.450 28.284 28.738 -0.007 0.000 0.901 202 Q HN 0.555 nan 8.270 nan 0.000 0.422 203 E N -0.252 119.993 120.200 0.074 0.000 2.216 203 E HA -0.037 4.315 4.350 0.003 0.000 0.192 203 E C 2.107 178.861 176.600 0.255 0.000 0.988 203 E CA 0.786 57.312 56.400 0.211 0.000 0.834 203 E CB -0.115 29.715 29.700 0.217 0.000 0.772 203 E HN 0.365 nan 8.360 nan 0.000 0.479 204 V N 1.474 121.491 119.914 0.170 0.000 2.427 204 V HA -0.223 3.898 4.120 0.003 0.000 0.248 204 V C 2.201 178.432 176.094 0.228 0.000 1.051 204 V CA 1.589 64.019 62.300 0.217 0.000 1.048 204 V CB -0.335 31.645 31.823 0.262 0.000 0.666 204 V HN 0.175 nan 8.190 nan 0.000 0.456 205 K N -0.138 120.362 120.400 0.166 0.000 2.097 205 K HA -0.183 4.139 4.320 0.003 0.000 0.206 205 K C 2.388 179.077 176.600 0.148 0.000 1.049 205 K CA 1.442 57.812 56.287 0.139 0.000 0.933 205 K CB -0.217 32.344 32.500 0.103 0.000 0.717 205 K HN 0.297 nan 8.250 nan 0.000 0.442 206 R N 0.228 120.846 120.500 0.196 0.000 2.075 206 R HA -0.133 4.208 4.340 0.003 0.000 0.232 206 R C 2.139 178.599 176.300 0.266 0.000 1.126 206 R CA 1.233 57.474 56.100 0.235 0.000 0.963 206 R CB -0.268 30.214 30.300 0.304 0.000 0.858 206 R HN 0.164 nan 8.270 nan 0.000 0.435 207 F N 1.307 121.275 119.950 0.030 0.000 2.095 207 F HA -0.208 4.321 4.527 0.003 0.000 0.298 207 F C 1.706 177.527 175.800 0.035 0.000 1.104 207 F CA 1.619 59.459 58.000 -0.267 0.000 1.232 207 F CB -0.284 38.359 39.000 -0.595 0.000 0.987 207 F HN -0.019 nan 8.300 nan 0.000 0.475 208 L N -0.455 120.798 121.223 0.051 0.000 2.017 208 L HA -0.242 4.099 4.340 0.003 0.000 0.208 208 L C 2.378 179.173 176.870 -0.125 0.000 1.073 208 L CA 1.922 56.735 54.840 -0.045 0.000 0.745 208 L CB -1.341 40.746 42.059 0.047 0.000 0.894 208 L HN 0.163 nan 8.230 nan 0.000 0.432 209 T N -1.060 113.442 114.554 -0.086 0.000 2.788 209 T HA -0.162 4.190 4.350 0.003 0.000 0.268 209 T C 1.435 176.034 174.700 -0.170 0.000 1.044 209 T CA 1.340 63.356 62.100 -0.140 0.000 1.139 209 T CB -0.226 68.627 68.868 -0.025 0.000 0.867 209 T HN 0.293 nan 8.240 nan 0.000 0.454 210 D N 0.148 120.442 120.400 -0.176 0.000 2.097 210 D HA -0.064 4.578 4.640 0.003 0.000 0.195 210 D C 1.673 177.654 176.300 -0.532 0.000 0.989 210 D CA 0.948 54.755 54.000 -0.321 0.000 0.827 210 D CB -0.276 40.336 40.800 -0.312 0.000 0.966 210 D HN 0.547 nan 8.370 nan 0.000 0.456 211 W N 0.800 121.854 121.300 -0.409 0.000 2.436 211 W HA 0.097 4.759 4.660 0.003 0.000 0.284 211 W C 2.332 178.628 176.519 -0.370 0.000 1.225 211 W CA -0.003 57.064 57.345 -0.463 0.000 1.271 211 W CB -0.333 28.741 29.460 -0.643 0.000 1.114 211 W HN -0.080 nan 8.180 nan 0.000 0.559 212 I N 0.420 120.898 120.570 -0.153 0.000 2.163 212 I HA -0.327 3.845 4.170 0.003 0.000 0.243 212 I C 2.144 178.166 176.117 -0.158 0.000 1.085 212 I CA 1.642 62.833 61.300 -0.182 0.000 1.347 212 I CB -0.502 37.313 38.000 -0.308 0.000 1.044 212 I HN 0.024 nan 8.210 nan 0.000 0.408 213 E N 0.039 120.134 120.200 -0.175 0.000 2.077 213 E HA -0.199 4.152 4.350 0.003 0.000 0.193 213 E C 1.371 177.901 176.600 -0.117 0.000 0.989 213 E CA 0.513 56.839 56.400 -0.124 0.000 0.800 213 E CB -0.033 29.592 29.700 -0.126 0.000 0.746 213 E HN 0.214 nan 8.360 nan 0.000 0.452 217 P HA 0.107 nan 4.420 nan 0.000 0.271 217 P C 1.408 178.691 177.300 -0.027 0.000 1.216 217 P CA -0.451 62.619 63.100 -0.051 0.000 0.776 217 P CB 1.546 33.181 31.700 -0.109 0.000 0.881 218 V N 0.323 120.208 119.914 -0.048 0.000 2.871 218 V HA 0.008 4.129 4.120 0.003 0.000 0.256 218 V C 0.550 176.658 176.094 0.024 0.000 1.082 218 V CA 1.087 63.387 62.300 0.000 0.000 1.105 218 V CB -1.806 30.064 31.823 0.077 0.000 0.713 218 V HN 0.659 nan 8.190 nan 0.000 0.473 222 V N 1.169 121.129 119.914 0.077 0.000 2.932 222 V HA 0.764 4.885 4.120 0.003 0.000 0.307 222 V C -0.499 175.562 176.094 -0.055 0.000 1.147 222 V CA -0.210 62.135 62.300 0.074 0.000 0.951 222 V CB 2.480 34.397 31.823 0.155 0.000 1.031 222 V HN 1.316 nan 8.190 nan 0.000 0.426 223 S N 6.356 122.076 115.700 0.033 0.000 2.508 223 S HA 0.796 5.268 4.470 0.003 0.000 0.284 223 S C -0.640 174.001 174.600 0.068 0.000 1.192 223 S CA -0.419 57.822 58.200 0.068 0.000 1.070 223 S CB 1.095 64.453 63.200 0.263 0.000 1.004 223 S HN 0.588 nan 8.310 nan 0.000 0.493 224 L N 3.800 125.049 121.223 0.042 0.000 2.371 224 L HA 0.600 4.942 4.340 0.003 0.000 0.262 224 L C -2.332 174.601 176.870 0.104 0.000 1.006 224 L CA -2.477 52.367 54.840 0.008 0.000 0.818 224 L CB 2.556 44.452 42.059 -0.272 0.000 1.354 224 L HN 0.396 nan 8.230 nan 0.000 0.415 225 P HA 0.243 nan 4.420 nan 0.000 0.276 225 P C -2.480 174.899 177.300 0.132 0.000 1.261 225 P CA -1.653 61.524 63.100 0.129 0.000 0.800 225 P CB 0.464 32.239 31.700 0.125 0.000 1.066 226 P HA -0.108 nan 4.420 nan 0.000 0.219 226 P C 1.197 178.549 177.300 0.086 0.000 1.146 226 P CA 1.896 65.031 63.100 0.060 0.000 0.808 226 P CB -0.639 31.059 31.700 -0.002 0.000 0.779 227 T N -4.938 109.673 114.554 0.095 0.000 3.219 227 T HA 0.070 4.422 4.350 0.003 0.000 0.249 227 T C 0.317 175.086 174.700 0.116 0.000 1.099 227 T CA -0.543 61.604 62.100 0.078 0.000 0.988 227 T CB -1.245 67.655 68.868 0.053 0.000 0.999 227 T HN -0.123 nan 8.240 nan 0.000 0.550 228 F N 3.292 123.261 119.950 0.032 0.000 2.623 228 F HA 0.388 4.917 4.527 0.003 0.000 0.383 228 F C -0.063 175.766 175.800 0.048 0.000 1.077 228 F CA -0.237 57.792 58.000 0.047 0.000 1.268 228 F CB 0.196 39.228 39.000 0.053 0.000 1.053 228 F HN 0.054 nan 8.300 nan 0.000 0.571 229 S N 6.250 121.506 115.700 -0.739 0.000 2.569 229 S HA 0.725 5.197 4.470 0.003 0.000 0.280 229 S C -1.702 172.438 174.600 -0.766 0.000 1.111 229 S CA -0.563 57.253 58.200 -0.640 0.000 0.887 229 S CB 1.844 64.863 63.200 -0.302 0.000 1.095 229 S HN 0.582 nan 8.310 nan 0.000 0.476 230 F N 2.341 121.906 119.950 -0.642 0.000 2.622 230 F HA 0.494 5.023 4.527 0.003 0.000 0.318 230 F C -2.821 172.728 175.800 -0.418 0.000 1.135 230 F CA -1.471 56.264 58.000 -0.442 0.000 1.015 230 F CB 1.515 40.334 39.000 -0.303 0.000 1.275 230 F HN 0.349 nan 8.300 nan 0.000 0.457 231 P HA 0.249 nan 4.420 nan 0.000 0.270 231 P C -1.594 175.263 177.300 -0.737 0.000 1.223 231 P CA 0.004 62.275 63.100 -1.383 0.000 0.785 231 P CB 0.781 31.919 31.700 -0.935 0.000 0.923 232 E N 0.235 120.057 120.200 -0.629 0.000 2.354 232 E HA 0.134 4.486 4.350 0.003 0.000 0.283 232 E C -1.154 175.288 176.600 -0.264 0.000 0.938 232 E CA -0.496 55.695 56.400 -0.347 0.000 0.777 232 E CB 1.161 30.702 29.700 -0.266 0.000 1.222 232 E HN 0.224 nan 8.360 nan 0.000 0.423 233 E N 2.244 122.328 120.200 -0.193 0.000 1.893 233 E HA 0.251 4.603 4.350 0.003 0.000 0.269 233 E C -1.005 175.513 176.600 -0.137 0.000 1.129 233 E CA 0.033 56.341 56.400 -0.154 0.000 0.904 233 E CB 0.792 30.424 29.700 -0.113 0.000 1.077 233 E HN 0.508 nan 8.360 nan 0.000 0.407 234 S N 1.645 117.247 115.700 -0.164 0.000 2.615 234 S HA 0.328 4.799 4.470 0.003 0.000 0.269 234 S C 0.728 175.188 174.600 -0.232 0.000 1.161 234 S CA -0.878 57.236 58.200 -0.144 0.000 0.817 234 S CB 0.959 64.103 63.200 -0.094 0.000 1.131 234 S HN 0.134 nan 8.310 nan 0.000 0.467 235 N N 1.263 119.832 118.700 -0.219 0.000 2.061 235 N HA -0.169 4.573 4.740 0.003 0.000 0.193 235 N C 1.734 177.016 175.510 -0.380 0.000 1.030 235 N CA 1.901 54.726 53.050 -0.376 0.000 0.856 235 N CB -0.698 37.682 38.487 -0.178 0.000 1.023 235 N HN 0.719 nan 8.380 nan 0.000 0.424 236 R N 0.351 120.754 120.500 -0.162 0.000 2.080 236 R HA -0.085 4.257 4.340 0.003 0.000 0.236 236 R C 2.311 178.602 176.300 -0.014 0.000 1.137 236 R CA 1.846 57.919 56.100 -0.046 0.000 0.943 236 R CB -0.735 29.622 30.300 0.096 0.000 0.846 236 R HN 0.264 nan 8.270 nan 0.000 0.431 237 G N 0.167 108.954 108.800 -0.021 0.000 2.422 237 G HA2 -0.257 3.705 3.960 0.003 0.000 0.218 237 G HA3 -0.257 3.705 3.960 0.003 0.000 0.218 237 G C 1.408 176.292 174.900 -0.026 0.000 1.146 237 G CA 0.675 45.792 45.100 0.029 0.000 0.769 237 G HN 0.321 nan 8.290 nan 0.000 0.547 238 R N -0.377 119.977 120.500 -0.243 0.000 2.090 238 R HA 0.156 4.497 4.340 0.003 0.000 0.228 238 R C 2.551 178.710 176.300 -0.235 0.000 1.110 238 R CA 0.688 56.587 56.100 -0.336 0.000 0.973 238 R CB -0.285 29.510 30.300 -0.842 0.000 0.869 238 R HN 0.373 nan 8.270 nan 0.000 0.440 239 I N 0.697 121.057 120.570 -0.349 0.000 2.202 239 I HA -0.275 3.896 4.170 0.003 0.000 0.242 239 I C 2.243 178.356 176.117 -0.005 0.000 1.091 239 I CA 1.326 62.541 61.300 -0.142 0.000 1.368 239 I CB -0.179 37.682 38.000 -0.233 0.000 1.058 239 I HN 0.105 nan 8.210 nan 0.000 0.410 240 I N 0.301 120.869 120.570 -0.004 0.000 2.127 240 I HA -0.344 3.827 4.170 0.003 0.000 0.241 240 I C 2.821 178.947 176.117 0.014 0.000 1.075 240 I CA 1.511 62.790 61.300 -0.034 0.000 1.334 240 I CB -0.434 37.604 38.000 0.064 0.000 1.040 240 I HN 0.219 nan 8.210 nan 0.000 0.405 241 R N 0.761 121.380 120.500 0.198 0.000 2.066 241 R HA -0.173 4.169 4.340 0.003 0.000 0.232 241 R C 1.598 178.020 176.300 0.203 0.000 1.131 241 R CA 2.009 58.269 56.100 0.267 0.000 0.955 241 R CB -0.052 30.440 30.300 0.319 0.000 0.851 241 R HN 0.305 nan 8.270 nan 0.000 0.432 242 D N -1.173 119.359 120.400 0.219 0.000 2.327 242 D HA 0.025 4.667 4.640 0.003 0.000 0.205 242 D C 1.353 177.768 176.300 0.193 0.000 0.989 242 D CA 0.554 54.702 54.000 0.245 0.000 0.873 242 D CB 0.400 41.441 40.800 0.401 0.000 0.955 242 D HN 0.301 nan 8.370 nan 0.000 0.515 243 C N -0.597 118.803 119.300 0.166 0.000 2.508 243 C HA 0.288 4.750 4.460 0.003 0.000 0.407 243 C C 2.476 177.487 174.990 0.034 0.000 1.494 243 C CA -0.422 58.670 59.018 0.124 0.000 2.531 243 C CB -0.451 27.402 27.740 0.187 0.000 2.480 243 C HN 0.199 nan 8.230 nan 0.000 0.614 244 L N 0.940 122.134 121.223 -0.049 0.000 2.044 244 L HA 0.010 4.352 4.340 0.003 0.000 0.205 244 L C 2.345 179.087 176.870 -0.215 0.000 1.075 244 L CA 1.534 56.266 54.840 -0.180 0.000 0.747 244 L CB -0.343 41.494 42.059 -0.370 0.000 0.903 244 L HN 0.348 nan 8.230 nan 0.000 0.435 245 L N -0.162 120.927 121.223 -0.223 0.000 2.017 245 L HA -0.133 4.208 4.340 0.003 0.000 0.208 245 L C -0.281 176.552 176.870 -0.063 0.000 1.073 245 L CA 1.190 55.901 54.840 -0.215 0.000 0.745 245 L CB -1.893 39.953 42.059 -0.356 0.000 0.894 245 L HN 0.258 nan 8.230 nan 0.000 0.432 246 P HA -0.131 nan 4.420 nan 0.000 0.215 246 P C 1.971 179.303 177.300 0.052 0.000 1.153 246 P CA 1.154 64.288 63.100 0.057 0.000 0.853 246 P CB 0.035 31.783 31.700 0.079 0.000 0.788 247 V N 0.235 120.180 119.914 0.052 0.000 2.343 247 V HA -0.257 3.865 4.120 0.003 0.000 0.247 247 V C 2.509 178.682 176.094 0.131 0.000 1.051 247 V CA 2.271 64.640 62.300 0.115 0.000 1.036 247 V CB -1.738 30.123 31.823 0.063 0.000 0.654 247 V HN 0.103 nan 8.190 nan 0.000 0.451 248 A N -0.438 122.386 122.820 0.006 0.000 1.902 248 A HA -0.271 4.051 4.320 0.003 0.000 0.217 248 A C 2.300 179.876 177.584 -0.014 0.000 1.181 248 A CA 1.989 54.009 52.037 -0.029 0.000 0.623 248 A CB -0.479 18.439 19.000 -0.137 0.000 0.818 248 A HN 0.644 nan 8.150 nan 0.000 0.443 249 E N -0.115 120.076 120.200 -0.014 0.000 2.047 249 E HA -0.234 4.118 4.350 0.003 0.000 0.191 249 E C 2.086 178.677 176.600 -0.015 0.000 0.987 249 E CA 1.442 57.836 56.400 -0.011 0.000 0.799 249 E CB -0.167 29.548 29.700 0.024 0.000 0.752 249 E HN 0.605 nan 8.360 nan 0.000 0.449 250 K N -0.492 119.903 120.400 -0.008 0.000 2.063 250 K HA -0.195 4.127 4.320 0.003 0.000 0.208 250 K C 1.472 177.946 176.600 -0.212 0.000 1.048 250 K CA 1.874 58.096 56.287 -0.108 0.000 0.928 250 K CB -0.115 32.309 32.500 -0.127 0.000 0.713 250 K HN 0.268 nan 8.250 nan 0.000 0.442 251 H N -0.603 118.447 119.070 -0.033 0.000 2.539 251 H HA 0.122 4.680 4.556 0.003 0.000 0.269 251 H C -0.100 175.200 175.328 -0.048 0.000 0.980 251 H CA 0.401 56.428 56.048 -0.035 0.000 1.152 251 H CB 0.228 29.971 29.762 -0.032 0.000 1.407 251 H HN 0.317 nan 8.280 nan 0.000 0.564 252 N N 0.847 119.556 118.700 0.015 0.000 2.714 252 N HA -0.185 4.557 4.740 0.003 0.000 0.253 252 N C -1.262 174.218 175.510 -0.051 0.000 1.024 252 N CA 0.288 53.313 53.050 -0.041 0.000 0.726 252 N CB -1.342 37.111 38.487 -0.056 0.000 0.908 252 N HN 0.421 nan 8.380 nan 0.000 0.542 253 I N 0.447 120.997 120.570 -0.034 0.000 2.378 253 I HA 0.406 4.578 4.170 0.003 0.000 0.291 253 I C -1.873 174.199 176.117 -0.075 0.000 0.992 253 I CA -2.154 59.124 61.300 -0.037 0.000 1.154 253 I CB 1.708 39.708 38.000 -0.000 0.000 1.315 253 I HN 0.009 nan 8.210 nan 0.000 0.448 254 P HA 0.053 nan 4.420 nan 0.000 0.272 254 P C -0.923 176.407 177.300 0.050 0.000 1.230 254 P CA -0.123 62.925 63.100 -0.088 0.000 0.788 254 P CB 0.452 32.130 31.700 -0.036 0.000 0.949 255 F N 1.768 121.574 119.950 -0.239 0.000 2.402 255 F HA 0.643 5.172 4.527 0.003 0.000 0.355 255 F C -0.246 175.515 175.800 -0.065 0.000 1.123 255 F CA -1.386 56.524 58.000 -0.150 0.000 1.021 255 F CB 0.267 39.114 39.000 -0.256 0.000 1.160 255 F HN 0.361 nan 8.300 nan 0.000 0.451 260 G N 3.548 112.470 108.800 0.205 0.000 2.198 260 G HA2 -0.101 3.861 3.960 0.003 0.000 0.156 260 G HA3 -0.101 3.861 3.960 0.003 0.000 0.156 260 G C -0.510 174.406 174.900 0.026 0.000 1.012 260 G CA 0.011 45.172 45.100 0.102 0.000 0.692 260 G HN 0.619 nan 8.290 nan 0.000 0.492 261 V N 1.165 121.148 119.914 0.116 0.000 2.498 261 V HA 0.677 4.798 4.120 0.003 0.000 0.279 261 V C 0.356 176.488 176.094 0.063 0.000 1.048 261 V CA -0.411 61.914 62.300 0.042 0.000 0.967 261 V CB 1.399 33.360 31.823 0.230 0.000 0.988 261 V HN 0.227 nan 8.190 nan 0.000 0.473 262 K N 6.328 126.737 120.400 0.015 0.000 2.299 262 K HA 0.365 4.687 4.320 0.003 0.000 0.268 262 K C -0.397 176.281 176.600 0.130 0.000 1.075 262 K CA -0.718 55.611 56.287 0.070 0.000 0.936 262 K CB 0.418 32.949 32.500 0.052 0.000 1.228 262 K HN 0.561 nan 8.250 nan 0.000 0.454 263 K N 2.999 123.481 120.400 0.136 0.000 2.350 263 K HA 0.092 4.414 4.320 0.003 0.000 0.279 263 K C -0.010 176.669 176.600 0.131 0.000 1.027 263 K CA 0.063 56.441 56.287 0.151 0.000 0.969 263 K CB 0.741 33.325 32.500 0.139 0.000 0.954 263 K HN 0.631 nan 8.250 nan 0.000 0.474 264 R N -0.096 120.487 120.500 0.138 0.000 3.423 264 R HA -0.156 4.185 4.340 0.003 0.000 0.271 264 R C 1.070 177.436 176.300 0.109 0.000 1.093 264 R CA 0.539 56.709 56.100 0.115 0.000 0.730 264 R CB -2.436 27.918 30.300 0.090 0.000 1.190 264 R HN 0.585 nan 8.270 nan 0.000 0.437 265 V N -3.228 116.756 119.914 0.115 0.000 2.809 265 V HA -0.067 4.055 4.120 0.003 0.000 0.256 265 V C 0.976 177.113 176.094 0.072 0.000 1.080 265 V CA 1.782 64.122 62.300 0.065 0.000 1.102 265 V CB -0.181 31.650 31.823 0.015 0.000 0.705 265 V HN 0.541 nan 8.190 nan 0.000 0.475 266 H N 0.326 119.396 119.070 0.001 0.000 2.448 266 H HA 0.395 4.953 4.556 0.002 0.000 0.237 266 H C -2.228 173.129 175.328 0.049 0.000 1.391 266 H CA -1.984 54.068 56.048 0.006 0.000 1.477 266 H CB 1.867 31.619 29.762 -0.017 0.000 1.520 266 H HN 0.171 nan 8.280 nan 0.000 0.502 267 P HA -0.196 nan 4.420 nan 0.000 0.216 267 P C 1.478 178.830 177.300 0.086 0.000 1.150 267 P CA 1.654 64.823 63.100 0.115 0.000 0.843 267 P CB 0.216 31.974 31.700 0.097 0.000 0.787 268 A N -0.557 122.331 122.820 0.114 0.000 1.986 268 A HA -0.181 4.141 4.320 0.003 0.000 0.220 268 A C 2.053 179.725 177.584 0.146 0.000 1.171 268 A CA 1.416 53.518 52.037 0.108 0.000 0.640 268 A CB -1.642 17.431 19.000 0.120 0.000 0.811 268 A HN 0.184 nan 8.150 nan 0.000 0.451 269 L N -1.338 119.855 121.223 -0.051 0.000 2.610 269 L HA 0.135 4.476 4.340 0.003 0.000 0.232 269 L C 1.819 178.852 176.870 0.272 0.000 1.149 269 L CA 0.259 55.157 54.840 0.096 0.000 0.872 269 L CB -0.984 41.008 42.059 -0.112 0.000 0.992 269 L HN 0.674 nan 8.230 nan 0.000 0.447 270 G N 0.828 109.702 108.800 0.123 0.000 2.583 270 G HA2 -0.405 3.557 3.960 0.003 0.000 0.292 270 G HA3 -0.405 3.557 3.960 0.003 0.000 0.292 270 G C 0.493 175.409 174.900 0.027 0.000 1.203 270 G CA 0.405 45.513 45.100 0.013 0.000 0.987 270 G HN 0.272 nan 8.290 nan 0.000 0.554 271 D N 1.044 121.430 120.400 -0.024 0.000 2.271 271 D HA 0.108 4.750 4.640 0.003 0.000 0.207 271 D C 2.410 178.540 176.300 -0.284 0.000 0.983 271 D CA 1.793 55.670 54.000 -0.204 0.000 0.878 271 D CB -0.503 40.091 40.800 -0.344 0.000 0.920 271 D HN 0.906 nan 8.370 nan 0.000 0.479 272 A N -0.042 122.785 122.820 0.012 0.000 2.337 272 A HA 0.361 4.683 4.320 0.003 0.000 0.227 272 A C 1.917 179.607 177.584 0.176 0.000 1.259 272 A CA 0.550 52.701 52.037 0.191 0.000 0.870 272 A CB -0.074 19.076 19.000 0.251 0.000 0.927 272 A HN 0.209 nan 8.150 nan 0.000 0.497 273 G N -0.766 108.119 108.800 0.142 0.000 3.088 273 G HA2 0.222 4.184 3.960 0.003 0.000 0.217 273 G HA3 0.222 4.184 3.960 0.003 0.000 0.217 273 G C -0.315 174.694 174.900 0.183 0.000 1.159 273 G CA -0.130 45.055 45.100 0.141 0.000 0.760 273 G HN 0.329 nan 8.290 nan 0.000 0.550 274 D N -0.181 120.373 120.400 0.256 0.000 2.253 274 D HA 0.537 5.179 4.640 0.003 0.000 0.249 274 D C -0.841 175.606 176.300 0.245 0.000 1.049 274 D CA -0.314 53.846 54.000 0.266 0.000 0.929 274 D CB 2.125 43.158 40.800 0.389 0.000 1.176 274 D HN -0.026 nan 8.370 nan 0.000 0.437 275 F N 0.751 120.670 119.950 -0.052 0.000 2.746 275 F HA 0.638 5.167 4.527 0.003 0.000 0.378 275 F C -1.052 174.624 175.800 -0.208 0.000 1.165 275 F CA -1.250 56.634 58.000 -0.194 0.000 1.089 275 F CB 1.141 40.051 39.000 -0.150 0.000 1.439 275 F HN 0.086 nan 8.300 nan 0.000 0.516 276 V N 0.682 119.967 119.914 -1.047 0.000 2.962 276 V HA 0.958 5.080 4.120 0.003 0.000 0.313 276 V C -0.876 174.747 176.094 -0.786 0.000 1.099 276 V CA 0.030 61.879 62.300 -0.752 0.000 0.971 276 V CB 1.700 33.142 31.823 -0.635 0.000 1.028 276 V HN 1.140 nan 8.190 nan 0.000 0.430 277 G N 2.883 111.444 108.800 -0.399 0.000 2.704 277 G HA2 0.431 4.392 3.960 0.003 0.000 0.293 277 G HA3 0.431 4.392 3.960 0.003 0.000 0.293 277 G C -1.639 173.171 174.900 -0.151 0.000 1.421 277 G CA -0.871 44.058 45.100 -0.284 0.000 0.870 277 G HN 0.873 nan 8.290 nan 0.000 0.492 278 K N 0.474 120.806 120.400 -0.114 0.000 2.368 278 K HA 0.554 4.876 4.320 0.003 0.000 0.282 278 K C 0.382 176.970 176.600 -0.022 0.000 1.035 278 K CA -0.178 56.073 56.287 -0.059 0.000 0.973 278 K CB 0.753 33.222 32.500 -0.052 0.000 0.957 278 K HN 0.624 nan 8.250 nan 0.000 0.474 279 A N 2.948 125.773 122.820 0.009 0.000 2.282 279 A HA 0.300 4.622 4.320 0.003 0.000 0.319 279 A C -0.009 177.598 177.584 0.039 0.000 1.121 279 A CA -0.539 51.524 52.037 0.044 0.000 0.836 279 A CB 1.345 20.400 19.000 0.091 0.000 1.146 279 A HN 0.803 nan 8.150 nan 0.000 0.494 283 G N 1.352 110.177 108.800 0.040 0.000 2.418 283 G HA2 -0.151 3.810 3.960 0.003 0.000 0.217 283 G HA3 -0.151 3.810 3.960 0.003 0.000 0.217 283 G C 1.613 176.600 174.900 0.144 0.000 1.158 283 G CA 1.615 46.747 45.100 0.054 0.000 0.771 283 G HN 0.259 nan 8.290 nan 0.000 0.545 284 V N 0.690 120.674 119.914 0.117 0.000 2.307 284 V HA -0.160 3.961 4.120 0.003 0.000 0.245 284 V C 2.550 178.562 176.094 -0.136 0.000 1.045 284 V CA 2.149 64.435 62.300 -0.023 0.000 1.024 284 V CB -0.449 31.363 31.823 -0.019 0.000 0.651 284 V HN 0.554 nan 8.190 nan 0.000 0.449 285 E N 0.048 120.221 120.200 -0.045 0.000 2.058 285 E HA -0.335 4.016 4.350 0.003 0.000 0.194 285 E C 2.211 178.736 176.600 -0.125 0.000 0.997 285 E CA 2.079 58.436 56.400 -0.072 0.000 0.801 285 E CB -0.229 29.514 29.700 0.071 0.000 0.746 285 E HN 0.806 nan 8.360 nan 0.000 0.450 286 H N 0.094 119.134 119.070 -0.051 0.000 2.319 286 H HA -0.094 4.463 4.556 0.003 0.000 0.299 286 H C 2.250 177.586 175.328 0.014 0.000 1.092 286 H CA 1.972 58.037 56.048 0.027 0.000 1.302 286 H CB -0.111 29.744 29.762 0.155 0.000 1.373 286 H HN 0.135 nan 8.280 nan 0.000 0.497 287 L N -0.246 121.031 121.223 0.090 0.000 2.012 287 L HA -0.208 4.134 4.340 0.003 0.000 0.210 287 L C 2.505 179.175 176.870 -0.333 0.000 1.073 287 L CA 1.196 55.971 54.840 -0.109 0.000 0.748 287 L CB -0.382 41.356 42.059 -0.535 0.000 0.891 287 L HN 0.343 nan 8.230 nan 0.000 0.431 288 L N -0.805 120.032 121.223 -0.643 0.000 2.017 288 L HA -0.239 4.103 4.340 0.003 0.000 0.208 288 L C 2.827 179.334 176.870 -0.606 0.000 1.073 288 L CA 1.362 55.753 54.840 -0.749 0.000 0.745 288 L CB -0.520 40.838 42.059 -1.168 0.000 0.894 288 L HN 0.238 nan 8.230 nan 0.000 0.432 289 R N -0.027 120.081 120.500 -0.654 0.000 2.066 289 R HA -0.135 4.207 4.340 0.003 0.000 0.232 289 R C 2.012 178.216 176.300 -0.159 0.000 1.131 289 R CA 1.291 57.241 56.100 -0.250 0.000 0.955 289 R CB 0.073 30.312 30.300 -0.103 0.000 0.851 289 R HN 0.260 nan 8.270 nan 0.000 0.432 290 E N -0.465 119.582 120.200 -0.254 0.000 2.435 290 E HA -0.070 4.282 4.350 0.003 0.000 0.195 290 E C -0.210 176.097 176.600 -0.490 0.000 1.029 290 E CA 0.610 56.789 56.400 -0.368 0.000 0.865 290 E CB 0.355 29.730 29.700 -0.541 0.000 0.833 290 E HN 0.422 nan 8.360 nan 0.000 0.510 291 Y N 0.866 121.185 120.300 0.031 0.000 2.638 291 Y HA 0.218 4.770 4.550 0.003 0.000 0.367 291 Y C -1.594 174.404 175.900 0.165 0.000 1.001 291 Y CA -2.002 56.180 58.100 0.137 0.000 1.133 291 Y CB 1.136 39.752 38.460 0.260 0.000 1.199 291 Y HN -0.034 nan 8.280 nan 0.000 0.642 292 P HA -0.055 nan 4.420 nan 0.000 0.233 292 P C 0.230 177.620 177.300 0.150 0.000 1.167 292 P CA 1.099 64.296 63.100 0.161 0.000 0.770 292 P CB 0.568 32.332 31.700 0.107 0.000 0.837 293 N N -0.100 118.685 118.700 0.140 0.000 2.270 293 N HA 0.060 4.802 4.740 0.003 0.000 0.198 293 N C 0.041 175.589 175.510 0.064 0.000 1.117 293 N CA 0.144 53.247 53.050 0.088 0.000 0.845 293 N CB -0.145 38.382 38.487 0.067 0.000 0.980 293 N HN 0.239 nan 8.380 nan 0.000 0.486 294 N N 0.354 119.124 118.700 0.117 0.000 2.430 294 N HA 0.263 5.005 4.740 0.003 0.000 0.298 294 N C -0.541 174.891 175.510 -0.131 0.000 1.130 294 N CA -0.289 52.720 53.050 -0.068 0.000 0.894 294 N CB 1.684 40.086 38.487 -0.141 0.000 1.209 294 N HN -0.164 nan 8.380 nan 0.000 0.503 295 K N 1.301 121.482 120.400 -0.364 0.000 2.244 295 K HA 0.454 4.776 4.320 0.003 0.000 0.260 295 K C -1.261 175.120 176.600 -0.366 0.000 0.951 295 K CA -0.439 55.704 56.287 -0.240 0.000 0.826 295 K CB 1.186 33.395 32.500 -0.485 0.000 1.108 295 K HN 0.363 nan 8.250 nan 0.000 0.433 296 F N 2.725 122.849 119.950 0.290 0.000 2.529 296 F HA 0.405 4.933 4.527 0.003 0.000 0.320 296 F C -0.245 175.652 175.800 0.161 0.000 1.118 296 F CA -0.853 57.245 58.000 0.163 0.000 0.915 296 F CB 1.203 40.236 39.000 0.054 0.000 1.161 296 F HN 0.124 nan 8.300 nan 0.000 0.445 297 L N 4.252 125.573 121.223 0.164 0.000 2.296 297 L HA 0.766 5.107 4.340 0.003 0.000 0.286 297 L C -0.906 176.015 176.870 0.086 0.000 1.023 297 L CA -0.799 54.072 54.840 0.050 0.000 0.812 297 L CB 1.656 43.594 42.059 -0.201 0.000 1.223 297 L HN 0.340 nan 8.230 nan 0.000 0.421 298 V N 2.162 122.137 119.914 0.102 0.000 2.709 298 V HA 0.619 4.741 4.120 0.003 0.000 0.308 298 V C -0.183 175.668 176.094 -0.405 0.000 1.062 298 V CA -0.401 61.834 62.300 -0.108 0.000 0.901 298 V CB 2.155 33.908 31.823 -0.117 0.000 1.003 298 V HN 0.802 nan 8.190 nan 0.000 0.425 302 S N 0.228 115.914 115.700 -0.023 0.000 2.537 302 S HA 0.288 4.760 4.470 0.003 0.000 0.275 302 S C 1.337 175.915 174.600 -0.037 0.000 1.272 302 S CA -0.193 57.965 58.200 -0.069 0.000 1.050 302 S CB 1.292 64.446 63.200 -0.077 0.000 0.961 302 S HN 0.331 nan 8.310 nan 0.000 0.496 303 R N 2.444 122.915 120.500 -0.048 0.000 2.117 303 R HA -0.123 4.219 4.340 0.003 0.000 0.243 303 R C 0.874 177.162 176.300 -0.020 0.000 1.143 303 R CA 1.922 58.005 56.100 -0.027 0.000 0.968 303 R CB -0.179 30.099 30.300 -0.037 0.000 0.863 303 R HN 0.662 nan 8.270 nan 0.000 0.444 304 E N -0.365 119.816 120.200 -0.032 0.000 2.478 304 E HA -0.049 4.302 4.350 0.003 0.000 0.198 304 E C 0.816 177.414 176.600 -0.003 0.000 1.046 304 E CA 0.718 57.105 56.400 -0.022 0.000 0.870 304 E CB 0.015 29.693 29.700 -0.037 0.000 0.818 304 E HN 0.473 nan 8.360 nan 0.000 0.527 305 N N -0.512 118.187 118.700 -0.002 0.000 2.325 305 N HA -0.034 4.708 4.740 0.003 0.000 0.182 305 N C 1.268 176.783 175.510 0.009 0.000 1.088 305 N CA -0.071 52.984 53.050 0.007 0.000 0.879 305 N CB 0.346 38.836 38.487 0.004 0.000 0.983 305 N HN -0.005 nan 8.380 nan 0.000 0.471 306 Q N 0.275 120.082 119.800 0.012 0.000 2.079 306 Q HA -0.183 4.158 4.340 0.003 0.000 0.200 306 Q C 1.764 177.762 176.000 -0.003 0.000 0.974 306 Q CA 1.316 57.117 55.803 -0.003 0.000 0.840 306 Q CB -0.604 28.133 28.738 -0.001 0.000 0.898 306 Q HN 0.596 nan 8.270 nan 0.000 0.430 307 H N 1.578 120.617 119.070 -0.051 0.000 2.326 307 H HA -0.096 4.461 4.556 0.003 0.000 0.301 307 H C 1.814 177.113 175.328 -0.049 0.000 1.081 307 H CA 1.729 57.744 56.048 -0.056 0.000 1.334 307 H CB 0.384 30.118 29.762 -0.047 0.000 1.385 307 H HN 0.477 nan 8.280 nan 0.000 0.504 308 E N 0.577 120.784 120.200 0.011 0.000 2.153 308 E HA -0.151 4.201 4.350 0.003 0.000 0.194 308 E C 2.395 178.945 176.600 -0.084 0.000 0.988 308 E CA 0.860 57.236 56.400 -0.039 0.000 0.811 308 E CB -0.473 29.252 29.700 0.042 0.000 0.746 308 E HN 0.335 nan 8.360 nan 0.000 0.466 309 L N 1.637 122.815 121.223 -0.075 0.000 2.046 309 L HA -0.153 4.189 4.340 0.003 0.000 0.208 309 L C 2.382 179.180 176.870 -0.119 0.000 1.077 309 L CA 1.354 56.148 54.840 -0.078 0.000 0.747 309 L CB -0.384 41.631 42.059 -0.074 0.000 0.896 309 L HN 0.030 nan 8.230 nan 0.000 0.432 310 V N -1.106 118.696 119.914 -0.187 0.000 2.287 310 V HA -0.299 3.822 4.120 0.003 0.000 0.248 310 V C 2.512 178.474 176.094 -0.220 0.000 1.053 310 V CA 1.754 63.914 62.300 -0.234 0.000 1.027 310 V CB -0.747 30.896 31.823 -0.301 0.000 0.646 310 V HN 0.364 nan 8.190 nan 0.000 0.447 311 V N -0.409 119.341 119.914 -0.274 0.000 2.343 311 V HA -0.244 3.877 4.120 0.003 0.000 0.247 311 V C 2.379 178.416 176.094 -0.094 0.000 1.051 311 V CA 1.947 64.130 62.300 -0.196 0.000 1.036 311 V CB -0.654 31.053 31.823 -0.194 0.000 0.654 311 V HN 0.477 nan 8.190 nan 0.000 0.451 312 L N 0.854 122.049 121.223 -0.047 0.000 2.083 312 L HA -0.078 4.263 4.340 0.003 0.000 0.209 312 L C 2.469 179.388 176.870 0.082 0.000 1.083 312 L CA 2.204 57.077 54.840 0.055 0.000 0.752 312 L CB -0.993 41.111 42.059 0.075 0.000 0.899 312 L HN 0.246 nan 8.230 nan 0.000 0.433 313 A N -0.609 122.216 122.820 0.009 0.000 1.933 313 A HA -0.223 4.099 4.320 0.003 0.000 0.218 313 A C 2.383 179.961 177.584 -0.010 0.000 1.175 313 A CA 1.668 53.713 52.037 0.014 0.000 0.628 313 A CB -0.516 18.462 19.000 -0.037 0.000 0.814 313 A HN 0.492 nan 8.150 nan 0.000 0.444 314 R N -0.488 119.976 120.500 -0.060 0.000 2.120 314 R HA -0.078 4.264 4.340 0.003 0.000 0.234 314 R C 1.697 177.924 176.300 -0.122 0.000 1.123 314 R CA 1.260 57.312 56.100 -0.080 0.000 0.975 314 R CB -0.113 30.129 30.300 -0.096 0.000 0.866 314 R HN 0.304 nan 8.270 nan 0.000 0.446 315 K N -0.246 120.046 120.400 -0.181 0.000 2.186 315 K HA 0.044 4.366 4.320 0.003 0.000 0.202 315 K C -0.024 176.165 176.600 -0.685 0.000 1.052 315 K CA 0.795 56.799 56.287 -0.472 0.000 0.965 315 K CB 0.316 32.432 32.500 -0.640 0.000 0.746 315 K HN 0.021 nan 8.250 nan 0.000 0.457 316 F N 0.538 120.493 119.950 0.010 0.000 2.539 316 F HA 0.119 4.647 4.527 0.003 0.000 0.328 316 F C 1.103 176.944 175.800 0.068 0.000 1.148 316 F CA -0.914 57.110 58.000 0.039 0.000 0.940 316 F CB 1.738 40.760 39.000 0.037 0.000 1.194 316 F HN -0.150 nan 8.300 nan 0.000 0.438 317 S N 0.316 116.161 115.700 0.242 0.000 2.515 317 S HA -0.158 4.314 4.470 0.003 0.000 0.231 317 S C 1.323 176.108 174.600 0.308 0.000 0.987 317 S CA 0.988 59.316 58.200 0.214 0.000 0.936 317 S CB -0.424 62.871 63.200 0.159 0.000 0.766 317 S HN 0.695 nan 8.310 nan 0.000 0.528 318 N N 1.065 119.976 118.700 0.352 0.000 2.398 318 N HA 0.133 4.874 4.740 0.003 0.000 0.188 318 N C 0.243 176.071 175.510 0.529 0.000 1.122 318 N CA -0.143 53.165 53.050 0.429 0.000 0.866 318 N CB -0.420 38.281 38.487 0.357 0.000 0.970 318 N HN 0.449 nan 8.380 nan 0.000 0.462 322 F N 2.825 122.752 119.950 -0.038 0.000 2.581 322 F HA 0.986 5.515 4.527 0.003 0.000 0.311 322 F C 0.145 176.013 175.800 0.114 0.000 1.113 322 F CA -0.095 57.917 58.000 0.020 0.000 0.935 322 F CB 1.427 40.381 39.000 -0.077 0.000 1.232 322 F HN 1.330 nan 8.300 nan 0.000 0.445 323 G N 0.979 109.918 108.800 0.232 0.000 2.829 323 G HA2 -0.080 3.881 3.960 0.003 0.000 0.628 323 G HA3 -0.080 3.881 3.960 0.003 0.000 0.628 323 G C -1.388 173.556 174.900 0.073 0.000 1.412 323 G CA -0.665 44.591 45.100 0.260 0.000 0.864 323 G HN 1.317 nan 8.290 nan 0.000 0.544 324 C N 0.184 119.487 119.300 0.006 0.000 2.521 324 C HA 0.448 4.910 4.460 0.003 0.000 0.291 324 C C 0.088 175.143 174.990 0.108 0.000 1.074 324 C CA -0.675 58.374 59.018 0.051 0.000 1.495 324 C CB -0.455 27.302 27.740 0.028 0.000 1.862 324 C HN 0.681 nan 8.230 nan 0.000 0.418 325 W N 4.781 126.088 121.300 0.011 0.000 2.345 325 W HA 0.461 5.123 4.660 0.003 0.000 0.308 325 W C 0.598 177.248 176.519 0.218 0.000 1.273 325 W CA 0.150 57.577 57.345 0.136 0.000 1.243 325 W CB 0.081 29.630 29.460 0.148 0.000 1.260 325 W HN 0.851 nan 8.180 nan 0.000 0.509 326 W N 4.194 125.444 121.300 -0.083 0.000 2.207 326 W HA -0.389 4.273 4.660 0.002 0.000 0.296 326 W C -0.035 176.269 176.519 -0.358 0.000 1.856 326 W CA 1.033 58.132 57.345 -0.409 0.000 2.040 326 W CB -2.236 26.536 29.460 -1.147 0.000 0.938 326 W HN 0.251 nan 8.180 nan 0.000 0.450 330 N N 0.396 119.177 118.700 0.136 0.000 2.249 330 N HA 0.382 5.124 4.740 0.003 0.000 0.296 330 N C -2.070 173.498 175.510 0.096 0.000 1.051 330 N CA -1.089 52.039 53.050 0.131 0.000 0.815 330 N CB 2.595 41.150 38.487 0.113 0.000 1.487 330 N HN -0.069 nan 8.380 nan 0.000 0.475 331 P HA -0.196 nan 4.420 nan 0.000 0.216 331 P C 1.179 178.509 177.300 0.051 0.000 1.157 331 P CA 1.450 64.591 63.100 0.067 0.000 0.880 331 P CB 0.550 32.276 31.700 0.044 0.000 0.791 332 E N -0.503 119.721 120.200 0.040 0.000 2.130 332 E HA -0.179 4.173 4.350 0.003 0.000 0.196 332 E C 1.757 178.375 176.600 0.030 0.000 0.998 332 E CA 1.443 57.861 56.400 0.029 0.000 0.806 332 E CB -0.953 28.758 29.700 0.020 0.000 0.738 332 E HN 0.220 nan 8.360 nan 0.000 0.459 333 I N -0.606 119.986 120.570 0.038 0.000 2.494 333 I HA -0.077 4.095 4.170 0.003 0.000 0.250 333 I C 2.123 178.265 176.117 0.041 0.000 1.112 333 I CA 0.308 61.629 61.300 0.035 0.000 1.438 333 I CB -0.114 37.908 38.000 0.038 0.000 1.111 333 I HN 0.056 nan 8.210 nan 0.000 0.431 334 I N 1.293 121.895 120.570 0.055 0.000 2.194 334 I HA -0.358 3.814 4.170 0.003 0.000 0.246 334 I C 2.349 178.501 176.117 0.059 0.000 1.093 334 I CA 1.772 63.109 61.300 0.060 0.000 1.355 334 I CB -0.592 37.452 38.000 0.072 0.000 1.046 334 I HN 0.345 nan 8.210 nan 0.000 0.413 335 N N 0.985 119.717 118.700 0.053 0.000 2.058 335 N HA -0.189 4.553 4.740 0.003 0.000 0.191 335 N C 1.006 176.536 175.510 0.033 0.000 1.037 335 N CA 1.116 54.195 53.050 0.048 0.000 0.848 335 N CB -0.170 38.341 38.487 0.041 0.000 1.021 335 N HN 0.526 nan 8.380 nan 0.000 0.422 346 G N 2.097 110.914 108.800 0.029 0.000 2.629 346 G HA2 -0.440 3.521 3.960 0.003 0.000 0.313 346 G HA3 -0.440 3.521 3.960 0.003 0.000 0.313 346 G C 0.685 175.680 174.900 0.159 0.000 1.217 346 G CA 1.226 46.356 45.100 0.051 0.000 0.994 346 G HN 0.449 nan 8.290 nan 0.000 0.549 347 T N -2.104 112.515 114.554 0.109 0.000 3.134 347 T HA 0.504 4.855 4.350 0.003 0.000 0.260 347 T C 1.310 176.046 174.700 0.059 0.000 1.027 347 T CA 1.122 63.262 62.100 0.066 0.000 0.913 347 T CB 0.092 68.959 68.868 -0.001 0.000 1.046 347 T HN 1.633 nan 8.240 nan 0.000 0.553 348 S N 1.678 117.480 115.700 0.170 0.000 3.324 348 S HA 0.541 5.012 4.470 0.003 0.000 0.229 348 S C -0.161 174.568 174.600 0.214 0.000 1.417 348 S CA -1.058 57.218 58.200 0.126 0.000 1.211 348 S CB -1.503 61.751 63.200 0.090 0.000 1.157 348 S HN 0.647 nan 8.310 nan 0.000 0.491 349 F N -2.037 117.881 119.950 -0.053 0.000 2.779 349 F HA 0.701 5.229 4.527 0.003 0.000 0.316 349 F C -1.692 174.079 175.800 -0.049 0.000 1.164 349 F CA -2.006 55.956 58.000 -0.063 0.000 0.924 349 F CB 0.651 39.614 39.000 -0.061 0.000 1.348 349 F HN -0.041 nan 8.300 nan 0.000 0.467 350 I N 3.043 123.585 120.570 -0.046 0.000 2.330 350 I HA 0.328 4.500 4.170 0.003 0.000 0.286 350 I C -1.718 174.391 176.117 -0.012 0.000 1.025 350 I CA -1.899 59.328 61.300 -0.121 0.000 1.197 350 I CB 1.758 39.794 38.000 0.060 0.000 1.358 350 I HN 0.433 nan 8.210 nan 0.000 0.467 351 P HA -0.117 nan 4.420 nan 0.000 0.218 351 P C 0.194 177.565 177.300 0.118 0.000 1.149 351 P CA 1.173 64.290 63.100 0.029 0.000 0.817 351 P CB 0.362 31.954 31.700 -0.181 0.000 0.785 352 Q N -1.069 118.809 119.800 0.131 0.000 2.472 352 Q HA 0.341 4.683 4.340 0.003 0.000 0.281 352 Q C -1.207 174.987 176.000 0.322 0.000 0.997 352 Q CA -0.730 55.160 55.803 0.145 0.000 0.828 352 Q CB 1.202 29.959 28.738 0.032 0.000 1.443 352 Q HN 0.240 nan 8.270 nan 0.000 0.390 353 H N -0.764 118.384 119.070 0.129 0.000 2.977 353 H HA 0.574 5.132 4.556 0.003 0.000 0.350 353 H C -0.563 174.724 175.328 -0.069 0.000 1.238 353 H CA -0.189 55.966 56.048 0.179 0.000 1.124 353 H CB 1.469 31.390 29.762 0.265 0.000 1.866 353 H HN 0.656 nan 8.280 nan 0.000 0.550 354 S N -0.702 114.989 115.700 -0.014 0.000 2.499 354 S HA -0.023 4.449 4.470 0.003 0.000 0.225 354 S C 0.210 174.801 174.600 -0.015 0.000 1.050 354 S CA 0.616 58.667 58.200 -0.248 0.000 0.928 354 S CB -0.198 62.849 63.200 -0.255 0.000 0.803 354 S HN 0.699 nan 8.310 nan 0.000 0.506 355 D N 1.614 122.190 120.400 0.293 0.000 2.911 355 D HA -0.138 4.504 4.640 0.003 0.000 0.227 355 D C 0.251 176.665 176.300 0.190 0.000 1.164 355 D CA 0.971 55.205 54.000 0.390 0.000 0.782 355 D CB -1.611 39.481 40.800 0.488 0.000 1.094 355 D HN 0.794 nan 8.370 nan 0.000 0.425 356 A N 0.064 122.906 122.820 0.037 0.000 2.566 356 A HA 0.071 4.393 4.320 0.003 0.000 0.245 356 A C 1.467 179.058 177.584 0.011 0.000 1.056 356 A CA 0.649 52.639 52.037 -0.079 0.000 0.757 356 A CB 0.348 19.297 19.000 -0.085 0.000 0.979 356 A HN 0.324 nan 8.150 nan 0.000 0.508 357 R N 1.496 121.957 120.500 -0.064 0.000 2.237 357 R HA 0.174 4.516 4.340 0.003 0.000 0.195 357 R C -0.488 175.829 176.300 0.028 0.000 0.956 357 R CA 0.391 56.519 56.100 0.046 0.000 1.029 357 R CB 0.438 30.809 30.300 0.119 0.000 0.972 357 R HN 0.524 nan 8.270 nan 0.000 0.493 358 V N 1.668 121.530 119.914 -0.088 0.000 2.540 358 V HA 0.037 4.159 4.120 0.003 0.000 0.302 358 V C 0.821 176.917 176.094 0.004 0.000 1.035 358 V CA -0.448 61.840 62.300 -0.020 0.000 0.873 358 V CB 1.917 33.686 31.823 -0.088 0.000 0.992 358 V HN 0.056 nan 8.190 nan 0.000 0.428 359 L N 4.596 125.887 121.223 0.114 0.000 1.997 359 L HA -0.179 4.162 4.340 0.003 0.000 0.216 359 L C 2.150 179.062 176.870 0.070 0.000 1.074 359 L CA 2.262 57.171 54.840 0.114 0.000 0.763 359 L CB -0.463 41.700 42.059 0.172 0.000 0.890 359 L HN 0.800 nan 8.230 nan 0.000 0.434 360 E N -0.456 119.805 120.200 0.100 0.000 2.331 360 E HA -0.232 4.119 4.350 0.003 0.000 0.199 360 E C 2.122 178.725 176.600 0.005 0.000 1.008 360 E CA 1.091 57.542 56.400 0.084 0.000 0.843 360 E CB -0.293 29.493 29.700 0.143 0.000 0.761 360 E HN 0.672 nan 8.360 nan 0.000 0.507 361 Q N -0.042 119.715 119.800 -0.071 0.000 2.291 361 Q HA -0.118 4.224 4.340 0.003 0.000 0.206 361 Q C 1.928 177.734 176.000 -0.323 0.000 0.976 361 Q CA 0.678 56.339 55.803 -0.237 0.000 0.875 361 Q CB -0.171 28.327 28.738 -0.400 0.000 0.927 361 Q HN 0.369 nan 8.270 nan 0.000 0.450 362 L N 0.239 121.390 121.223 -0.121 0.000 2.081 362 L HA -0.246 4.095 4.340 0.003 0.000 0.212 362 L C 2.190 179.065 176.870 0.008 0.000 1.080 362 L CA 1.117 55.973 54.840 0.027 0.000 0.754 362 L CB -0.467 41.657 42.059 0.108 0.000 0.893 362 L HN 0.301 nan 8.230 nan 0.000 0.433 363 I N -0.907 119.599 120.570 -0.107 0.000 2.142 363 I HA -0.348 3.824 4.170 0.003 0.000 0.240 363 I C 2.626 178.531 176.117 -0.353 0.000 1.078 363 I CA 1.811 62.945 61.300 -0.277 0.000 1.343 363 I CB -0.511 37.358 38.000 -0.220 0.000 1.046 363 I HN 0.280 nan 8.210 nan 0.000 0.405 364 Y N 1.373 121.486 120.300 -0.313 0.000 2.286 364 Y HA -0.016 4.536 4.550 0.003 0.000 0.293 364 Y C 2.251 177.874 175.900 -0.461 0.000 1.124 364 Y CA 0.760 58.592 58.100 -0.447 0.000 1.178 364 Y CB -0.673 37.472 38.460 -0.524 0.000 1.010 364 Y HN -0.127 nan 8.280 nan 0.000 0.536 365 K N 0.286 120.148 120.400 -0.897 0.000 2.032 365 K HA -0.211 4.111 4.320 0.003 0.000 0.209 365 K C 1.773 178.046 176.600 -0.545 0.000 1.048 365 K CA 2.163 57.945 56.287 -0.842 0.000 0.927 365 K CB -0.937 30.977 32.500 -0.978 0.000 0.712 365 K HN 0.551 nan 8.250 nan 0.000 0.441 366 W N 0.296 121.551 121.300 -0.074 0.000 2.453 366 W HA -0.003 4.659 4.660 0.003 0.000 0.289 366 W C 2.255 178.908 176.519 0.223 0.000 1.215 366 W CA 0.476 57.872 57.345 0.085 0.000 1.297 366 W CB -0.394 29.106 29.460 0.066 0.000 1.113 366 W HN 0.317 nan 8.180 nan 0.000 0.551 367 H N -1.634 117.574 119.070 0.231 0.000 2.326 367 H HA -0.154 4.404 4.556 0.003 0.000 0.301 367 H C 1.869 177.375 175.328 0.297 0.000 1.081 367 H CA 1.635 57.822 56.048 0.232 0.000 1.334 367 H CB -0.381 29.509 29.762 0.213 0.000 1.385 367 H HN 0.310 nan 8.280 nan 0.000 0.504 368 H N -0.268 118.963 119.070 0.268 0.000 2.353 368 H HA -0.088 4.470 4.556 0.002 0.000 0.300 368 H C 2.386 177.804 175.328 0.150 0.000 1.090 368 H CA 0.912 57.076 56.048 0.193 0.000 1.327 368 H CB 0.288 30.175 29.762 0.209 0.000 1.383 368 H HN 0.199 nan 8.280 nan 0.000 0.508 369 S N 0.317 116.174 115.700 0.261 0.000 2.377 369 S HA -0.064 4.408 4.470 0.003 0.000 0.223 369 S C 1.919 176.693 174.600 0.289 0.000 1.030 369 S CA 0.609 58.927 58.200 0.198 0.000 0.970 369 S CB 0.083 63.316 63.200 0.056 0.000 0.830 369 S HN 0.328 nan 8.310 nan 0.000 0.473 370 K N 1.545 122.155 120.400 0.350 0.000 2.063 370 K HA -0.125 4.196 4.320 0.003 0.000 0.208 370 K C 2.579 179.311 176.600 0.220 0.000 1.048 370 K CA 1.636 58.112 56.287 0.314 0.000 0.928 370 K CB -0.347 32.260 32.500 0.178 0.000 0.713 370 K HN 0.485 nan 8.250 nan 0.000 0.442 371 S N 1.144 116.953 115.700 0.181 0.000 2.368 371 S HA -0.161 4.310 4.470 0.003 0.000 0.225 371 S C 2.043 176.722 174.600 0.131 0.000 1.030 371 S CA 1.126 59.405 58.200 0.132 0.000 0.999 371 S CB -0.555 62.711 63.200 0.110 0.000 0.844 371 S HN 0.212 nan 8.310 nan 0.000 0.459 372 I N 1.310 121.966 120.570 0.143 0.000 2.202 372 I HA -0.081 4.090 4.170 0.003 0.000 0.242 372 I C 2.429 178.630 176.117 0.140 0.000 1.091 372 I CA 1.290 62.663 61.300 0.123 0.000 1.368 372 I CB -0.389 37.680 38.000 0.114 0.000 1.058 372 I HN 0.265 nan 8.210 nan 0.000 0.410 373 I N 0.745 121.429 120.570 0.190 0.000 2.286 373 I HA -0.271 3.901 4.170 0.003 0.000 0.248 373 I C 2.738 178.971 176.117 0.194 0.000 1.115 373 I CA 1.218 62.640 61.300 0.204 0.000 1.392 373 I CB -0.443 37.735 38.000 0.296 0.000 1.065 373 I HN 0.181 nan 8.210 nan 0.000 0.418 374 A N 0.425 123.364 122.820 0.199 0.000 1.902 374 A HA -0.192 4.129 4.320 0.003 0.000 0.217 374 A C 2.249 179.915 177.584 0.137 0.000 1.181 374 A CA 1.511 53.651 52.037 0.172 0.000 0.623 374 A CB -0.384 18.701 19.000 0.141 0.000 0.818 374 A HN 0.330 nan 8.150 nan 0.000 0.443 375 E N -0.049 120.219 120.200 0.113 0.000 2.106 375 E HA -0.102 4.250 4.350 0.003 0.000 0.192 375 E C 2.240 178.888 176.600 0.080 0.000 0.984 375 E CA 1.249 57.703 56.400 0.090 0.000 0.806 375 E CB -0.699 29.046 29.700 0.075 0.000 0.750 375 E HN 0.407 nan 8.360 nan 0.000 0.458 376 V N 1.851 121.812 119.914 0.079 0.000 2.255 376 V HA -0.260 3.861 4.120 0.003 0.000 0.247 376 V C 2.617 178.724 176.094 0.022 0.000 1.051 376 V CA 1.514 63.846 62.300 0.054 0.000 1.018 376 V CB -0.648 31.214 31.823 0.066 0.000 0.641 376 V HN 0.187 nan 8.190 nan 0.000 0.445 377 L N -0.732 120.510 121.223 0.032 0.000 2.042 377 L HA -0.225 4.116 4.340 0.003 0.000 0.210 377 L C 2.384 179.280 176.870 0.043 0.000 1.076 377 L CA 1.797 56.608 54.840 -0.050 0.000 0.749 377 L CB -0.512 41.596 42.059 0.083 0.000 0.893 377 L HN 0.277 nan 8.230 nan 0.000 0.432 378 I N -0.399 120.263 120.570 0.152 0.000 2.163 378 I HA -0.335 3.836 4.170 0.003 0.000 0.243 378 I C 2.160 178.360 176.117 0.138 0.000 1.085 378 I CA 1.331 62.746 61.300 0.191 0.000 1.347 378 I CB -0.411 37.673 38.000 0.140 0.000 1.044 378 I HN 0.270 nan 8.210 nan 0.000 0.408 379 D N 0.799 121.245 120.400 0.077 0.000 2.097 379 D HA -0.167 4.474 4.640 0.003 0.000 0.195 379 D C 2.203 178.525 176.300 0.036 0.000 0.989 379 D CA 1.303 55.335 54.000 0.054 0.000 0.827 379 D CB -0.092 40.729 40.800 0.034 0.000 0.966 379 D HN 0.084 nan 8.370 nan 0.000 0.456 380 K N -0.269 120.118 120.400 -0.022 0.000 2.057 380 K HA -0.096 4.226 4.320 0.003 0.000 0.206 380 K C 2.071 178.650 176.600 -0.035 0.000 1.050 380 K CA 0.748 56.989 56.287 -0.077 0.000 0.935 380 K CB -0.596 31.798 32.500 -0.176 0.000 0.715 380 K HN 0.231 nan 8.250 nan 0.000 0.439 381 Y N 0.847 121.184 120.300 0.062 0.000 2.200 381 Y HA -0.180 4.372 4.550 0.003 0.000 0.290 381 Y C 2.119 178.069 175.900 0.083 0.000 1.137 381 Y CA 1.367 59.516 58.100 0.081 0.000 1.163 381 Y CB -0.759 37.756 38.460 0.090 0.000 0.988 381 Y HN 0.182 nan 8.280 nan 0.000 0.518 382 D N -0.214 120.328 120.400 0.237 0.000 2.123 382 D HA -0.173 4.468 4.640 0.003 0.000 0.196 382 D C 1.560 177.932 176.300 0.120 0.000 0.992 382 D CA 1.621 55.713 54.000 0.154 0.000 0.833 382 D CB -0.107 40.762 40.800 0.115 0.000 0.954 382 D HN 0.180 nan 8.370 nan 0.000 0.455 383 D N -0.297 120.160 120.400 0.095 0.000 2.144 383 D HA -0.106 4.535 4.640 0.003 0.000 0.199 383 D C 2.208 178.555 176.300 0.080 0.000 0.984 383 D CA 0.999 55.039 54.000 0.066 0.000 0.834 383 D CB -0.313 40.508 40.800 0.034 0.000 0.955 383 D HN 0.570 nan 8.370 nan 0.000 0.465 384 I N -2.032 118.600 120.570 0.103 0.000 2.500 384 I HA -0.074 4.098 4.170 0.003 0.000 0.252 384 I C 2.184 178.433 176.117 0.220 0.000 1.142 384 I CA 0.552 61.926 61.300 0.123 0.000 1.451 384 I CB -0.407 37.618 38.000 0.040 0.000 1.093 384 I HN -0.123 nan 8.210 nan 0.000 0.430 385 L N 0.739 122.094 121.223 0.220 0.000 2.042 385 L HA -0.179 4.163 4.340 0.003 0.000 0.210 385 L C 2.882 179.833 176.870 0.134 0.000 1.076 385 L CA 1.375 56.326 54.840 0.185 0.000 0.749 385 L CB -0.721 41.424 42.059 0.144 0.000 0.893 385 L HN 0.336 nan 8.230 nan 0.000 0.432 386 Q N -0.355 119.511 119.800 0.110 0.000 2.226 386 Q HA -0.111 4.231 4.340 0.003 0.000 0.204 386 Q C 2.124 178.173 176.000 0.082 0.000 0.975 386 Q CA 1.412 57.264 55.803 0.081 0.000 0.866 386 Q CB -0.170 28.608 28.738 0.066 0.000 0.915 386 Q HN 0.528 nan 8.270 nan 0.000 0.440 387 A N -0.484 122.396 122.820 0.100 0.000 2.238 387 A HA 0.308 4.629 4.320 0.003 0.000 0.208 387 A C 1.458 179.122 177.584 0.133 0.000 1.177 387 A CA 1.029 53.126 52.037 0.100 0.000 0.804 387 A CB -0.157 18.895 19.000 0.087 0.000 0.823 387 A HN 0.428 nan 8.150 nan 0.000 0.482 388 G N -2.526 106.360 108.800 0.144 0.000 2.195 388 G HA2 -0.253 3.709 3.960 0.003 0.000 0.224 388 G HA3 -0.253 3.709 3.960 0.003 0.000 0.224 388 G C 0.133 175.139 174.900 0.177 0.000 0.990 388 G CA -0.024 45.155 45.100 0.132 0.000 0.639 388 G HN 0.596 nan 8.290 nan 0.000 0.514 389 W N 2.114 123.434 121.300 0.035 0.000 2.181 389 W HA 0.490 5.151 4.660 0.003 0.000 0.335 389 W C -0.232 176.306 176.519 0.032 0.000 1.310 389 W CA 0.414 57.782 57.345 0.038 0.000 1.226 389 W CB 0.494 29.987 29.460 0.055 0.000 1.155 389 W HN 0.205 nan 8.180 nan 0.000 0.565 390 E N 3.848 123.782 120.200 -0.443 0.000 2.092 390 E HA 0.196 4.548 4.350 0.003 0.000 0.271 390 E C -0.757 175.634 176.600 -0.348 0.000 0.919 390 E CA -0.574 55.644 56.400 -0.304 0.000 0.760 390 E CB 2.001 31.535 29.700 -0.276 0.000 1.106 390 E HN 0.076 nan 8.360 nan 0.000 0.408 391 V N 3.246 123.129 119.914 -0.053 0.000 2.498 391 V HA 0.153 4.275 4.120 0.003 0.000 0.279 391 V C 0.716 176.768 176.094 -0.070 0.000 1.048 391 V CA -0.440 61.873 62.300 0.022 0.000 0.967 391 V CB 1.217 33.055 31.823 0.024 0.000 0.988 391 V HN 0.730 nan 8.190 nan 0.000 0.473 392 T N 0.426 114.946 114.554 -0.056 0.000 2.928 392 T HA 0.326 4.677 4.350 0.003 0.000 0.284 392 T C 0.869 175.528 174.700 -0.069 0.000 1.008 392 T CA -0.505 61.557 62.100 -0.063 0.000 1.057 392 T CB 1.594 70.434 68.868 -0.046 0.000 1.018 392 T HN 0.724 nan 8.240 nan 0.000 0.493 393 E N 0.203 120.365 120.200 -0.064 0.000 2.204 393 E HA -0.166 4.186 4.350 0.003 0.000 0.195 393 E C 1.712 178.293 176.600 -0.031 0.000 0.990 393 E CA 0.885 57.249 56.400 -0.060 0.000 0.821 393 E CB 0.126 29.800 29.700 -0.044 0.000 0.750 393 E HN 0.647 nan 8.360 nan 0.000 0.477 394 E N 0.401 120.591 120.200 -0.017 0.000 2.152 394 E HA -0.159 4.192 4.350 0.003 0.000 0.192 394 E C 1.785 178.400 176.600 0.025 0.000 0.983 394 E CA 0.768 57.171 56.400 0.005 0.000 0.818 394 E CB 0.016 29.719 29.700 0.005 0.000 0.758 394 E HN 0.399 nan 8.360 nan 0.000 0.467 395 E N 0.464 120.681 120.200 0.027 0.000 2.106 395 E HA -0.091 4.260 4.350 0.003 0.000 0.192 395 E C 2.194 178.843 176.600 0.080 0.000 0.984 395 E CA 0.540 56.983 56.400 0.072 0.000 0.806 395 E CB -0.048 29.715 29.700 0.105 0.000 0.750 395 E HN 0.220 nan 8.360 nan 0.000 0.458 396 I N 1.207 121.777 120.570 0.000 0.000 2.226 396 I HA -0.308 3.864 4.170 0.003 0.000 0.245 396 I C 2.185 178.362 176.117 0.100 0.000 1.100 396 I CA 1.286 62.592 61.300 0.009 0.000 1.374 396 I CB -0.198 37.711 38.000 -0.152 0.000 1.057 396 I HN 0.032 nan 8.210 nan 0.000 0.413 397 K N 0.309 120.745 120.400 0.060 0.000 2.057 397 K HA -0.202 4.119 4.320 0.003 0.000 0.207 397 K C 2.260 178.914 176.600 0.089 0.000 1.049 397 K CA 1.120 57.448 56.287 0.069 0.000 0.931 397 K CB -0.257 32.265 32.500 0.037 0.000 0.714 397 K HN 0.239 nan 8.250 nan 0.000 0.440 398 R N 1.457 122.008 120.500 0.086 0.000 2.080 398 R HA -0.202 4.140 4.340 0.003 0.000 0.236 398 R C 1.391 177.760 176.300 0.114 0.000 1.137 398 R CA 2.254 58.409 56.100 0.092 0.000 0.943 398 R CB -0.263 30.089 30.300 0.087 0.000 0.846 398 R HN 0.128 nan 8.270 nan 0.000 0.431 399 D N 0.026 120.513 120.400 0.145 0.000 2.104 399 D HA -0.137 4.505 4.640 0.003 0.000 0.194 399 D C 1.996 178.384 176.300 0.146 0.000 0.994 399 D CA 1.327 55.419 54.000 0.154 0.000 0.830 399 D CB -0.258 40.689 40.800 0.245 0.000 0.959 399 D HN 0.132 nan 8.370 nan 0.000 0.452 400 V N 1.251 121.284 119.914 0.198 0.000 2.427 400 V HA -0.201 3.920 4.120 0.003 0.000 0.248 400 V C 2.483 178.750 176.094 0.288 0.000 1.051 400 V CA 1.649 64.114 62.300 0.275 0.000 1.048 400 V CB -0.723 31.257 31.823 0.262 0.000 0.666 400 V HN 0.185 nan 8.190 nan 0.000 0.456 401 A N -0.148 122.782 122.820 0.183 0.000 1.902 401 A HA -0.238 4.083 4.320 0.003 0.000 0.217 401 A C 2.001 179.670 177.584 0.141 0.000 1.181 401 A CA 1.932 54.063 52.037 0.157 0.000 0.623 401 A CB -0.586 18.478 19.000 0.107 0.000 0.818 401 A HN 0.524 nan 8.150 nan 0.000 0.443 402 D N 0.206 120.666 120.400 0.100 0.000 2.092 402 D HA -0.151 4.491 4.640 0.003 0.000 0.193 402 D C 1.944 178.238 176.300 -0.011 0.000 0.994 402 D CA 1.333 55.366 54.000 0.056 0.000 0.828 402 D CB -0.436 40.385 40.800 0.035 0.000 0.963 402 D HN 0.447 nan 8.370 nan 0.000 0.450 403 L N -0.768 120.405 121.223 -0.084 0.000 2.083 403 L HA -0.134 4.207 4.340 0.003 0.000 0.209 403 L C 2.131 178.786 176.870 -0.359 0.000 1.083 403 L CA 0.880 55.522 54.840 -0.330 0.000 0.752 403 L CB -0.242 41.522 42.059 -0.492 0.000 0.899 403 L HN -0.027 nan 8.230 nan 0.000 0.433 404 F N -2.558 117.384 119.950 -0.014 0.000 2.746 404 F HA 0.050 4.578 4.527 0.003 0.000 0.297 404 F C 2.220 178.008 175.800 -0.020 0.000 1.113 404 F CA 0.501 58.488 58.000 -0.022 0.000 1.367 404 F CB 0.478 39.450 39.000 -0.048 0.000 1.111 404 F HN -0.072 nan 8.300 nan 0.000 0.590 405 S N -1.242 114.567 115.700 0.181 0.000 3.640 405 S HA 0.156 4.627 4.470 0.003 0.000 0.246 405 S C 1.778 176.560 174.600 0.303 0.000 1.133 405 S CA -0.164 58.180 58.200 0.240 0.000 0.882 405 S CB -0.044 63.310 63.200 0.257 0.000 1.015 405 S HN 0.061 nan 8.310 nan 0.000 0.469 406 R N 1.494 122.135 120.500 0.235 0.000 2.119 406 R HA 0.195 4.536 4.340 0.003 0.000 0.222 406 R C 1.602 178.012 176.300 0.184 0.000 1.088 406 R CA 1.209 57.457 56.100 0.247 0.000 0.984 406 R CB -0.277 30.122 30.300 0.165 0.000 0.884 406 R HN 0.323 nan 8.270 nan 0.000 0.447 407 N N 0.931 119.698 118.700 0.111 0.000 2.104 407 N HA -0.201 4.540 4.740 0.003 0.000 0.190 407 N C 1.406 176.970 175.510 0.090 0.000 1.024 407 N CA 1.218 54.313 53.050 0.076 0.000 0.853 407 N CB -0.354 38.133 38.487 0.001 0.000 1.008 407 N HN 0.123 nan 8.380 nan 0.000 0.424 408 F N -0.024 119.869 119.950 -0.096 0.000 2.075 408 F HA -0.118 4.411 4.527 0.003 0.000 0.297 408 F C 1.888 177.546 175.800 -0.237 0.000 1.113 408 F CA 1.360 59.215 58.000 -0.241 0.000 1.218 408 F CB -0.612 38.099 39.000 -0.481 0.000 0.984 408 F HN 0.041 nan 8.300 nan 0.000 0.472 409 W N 0.486 121.780 121.300 -0.010 0.000 2.388 409 W HA -0.075 4.587 4.660 0.003 0.000 0.294 409 W C 2.790 179.233 176.519 -0.128 0.000 1.212 409 W CA 1.218 58.483 57.345 -0.134 0.000 1.271 409 W CB -0.493 28.968 29.460 0.002 0.000 1.126 409 W HN -0.097 nan 8.180 nan 0.000 0.535 410 R N -0.200 120.391 120.500 0.151 0.000 2.073 410 R HA -0.203 4.139 4.340 0.003 0.000 0.234 410 R C 2.173 178.504 176.300 0.050 0.000 1.134 410 R CA 1.777 57.937 56.100 0.100 0.000 0.952 410 R CB -0.844 29.526 30.300 0.116 0.000 0.850 410 R HN 0.175 nan 8.270 nan 0.000 0.433 411 F N 0.973 120.842 119.950 -0.136 0.000 2.146 411 F HA -0.163 4.366 4.527 0.003 0.000 0.298 411 F C 1.974 177.647 175.800 -0.213 0.000 1.096 411 F CA 1.609 59.515 58.000 -0.156 0.000 1.275 411 F CB -0.163 38.740 39.000 -0.163 0.000 1.008 411 F HN -0.055 nan 8.300 nan 0.000 0.480 412 V N -1.520 118.192 119.914 -0.337 0.000 3.461 412 V HA 0.333 4.455 4.120 0.003 0.000 0.267 412 V C 1.446 177.413 176.094 -0.212 0.000 1.186 412 V CA 0.671 62.743 62.300 -0.380 0.000 1.154 412 V CB -0.979 30.490 31.823 -0.591 0.000 0.802 412 V HN 0.662 nan 8.190 nan 0.000 0.474 413 G N 0.506 109.224 108.800 -0.136 0.000 2.225 413 G HA2 -0.234 3.727 3.960 0.003 0.000 0.264 413 G HA3 -0.234 3.727 3.960 0.003 0.000 0.264 413 G C 0.094 174.997 174.900 0.004 0.000 1.060 413 G CA 0.587 45.647 45.100 -0.067 0.000 0.833 413 G HN 0.718 nan 8.290 nan 0.000 0.498 414 R N -1.197 119.356 120.500 0.088 0.000 2.947 414 R HA 0.516 4.858 4.340 0.003 0.000 0.253 414 R C -0.847 175.512 176.300 0.099 0.000 1.208 414 R CA -1.097 55.083 56.100 0.133 0.000 1.012 414 R CB 0.852 31.306 30.300 0.256 0.000 1.267 414 R HN 0.153 nan 8.270 nan 0.000 0.473 415 N N 1.506 120.132 118.700 -0.124 0.000 2.362 415 N HA 0.115 4.857 4.740 0.003 0.000 0.298 415 N C -1.176 173.732 175.510 -1.004 0.000 1.048 415 N CA -0.469 52.355 53.050 -0.377 0.000 0.858 415 N CB 1.387 39.739 38.487 -0.226 0.000 1.218 415 N HN 0.533 nan 8.380 nan 0.000 0.488 416 D N -0.271 119.304 120.400 -1.374 0.000 2.369 416 D HA -0.089 4.552 4.640 0.003 0.000 0.241 416 D C 1.093 177.073 176.300 -0.533 0.000 1.271 416 D CA 0.206 53.363 54.000 -1.404 0.000 0.942 416 D CB 0.451 40.688 40.800 -0.939 0.000 1.129 416 D HN 0.712 nan 8.370 nan 0.000 0.476 417 H N -1.314 117.593 119.070 -0.271 0.000 2.495 417 H HA 0.032 4.590 4.556 0.003 0.000 0.287 417 H C 1.341 176.608 175.328 -0.102 0.000 1.033 417 H CA 1.077 57.066 56.048 -0.097 0.000 1.307 417 H CB -0.207 29.557 29.762 0.003 0.000 1.401 417 H HN 0.129 nan 8.280 nan 0.000 0.555 418 V N 0.727 120.257 119.914 -0.640 0.000 2.307 418 V HA -0.233 3.889 4.120 0.003 0.000 0.245 418 V C 2.323 178.262 176.094 -0.257 0.000 1.045 418 V CA 2.187 64.207 62.300 -0.467 0.000 1.024 418 V CB -0.695 30.917 31.823 -0.351 0.000 0.651 418 V HN 0.608 nan 8.190 nan 0.000 0.449 419 T N -0.386 114.026 114.554 -0.236 0.000 2.833 419 T HA -0.154 4.197 4.350 0.003 0.000 0.269 419 T C 2.117 176.733 174.700 -0.140 0.000 1.054 419 T CA 1.729 63.726 62.100 -0.171 0.000 1.135 419 T CB -0.183 68.576 68.868 -0.182 0.000 0.869 419 T HN 0.464 nan 8.240 nan 0.000 0.466 420 S N 0.500 116.110 115.700 -0.150 0.000 2.357 420 S HA 0.190 4.662 4.470 0.003 0.000 0.221 420 S C 1.371 175.938 174.600 -0.056 0.000 1.031 420 S CA 0.780 58.929 58.200 -0.085 0.000 0.982 420 S CB -0.586 62.582 63.200 -0.053 0.000 0.853 420 S HN 0.603 nan 8.310 nan 0.000 0.458 421 V N 0.000 119.874 119.914 -0.067 0.000 2.409 421 V HA 0.000 4.122 4.120 0.003 0.000 0.244 421 V CA 0.000 62.273 62.300 -0.044 0.000 1.235 421 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 421 V HN 0.000 nan 8.190 nan 0.000 0.556