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 3ckb_1_A DATA FIRST_RESID 41 DATA SEQUENCE SFDQQGVFVK GYAMLGVTGX XXXXXXPDLD GQDEGESGFY RTTFNCNELP DATA SEQUENCE TDECLWAWQK NQDIPQLTSI SWSPSSQRTE WVYVRLGYDI TQYNFFLDQT DATA SEQUENCE EGMTDAETLR QRAEIRFLRA LHYWYFLDLF GKAPFKEHFS NDLPVEKKGT DATA SEQUENCE ELYTYIQNEL NEIEADMYEP RQAPFGRADK AANWLLRARL YLNAGVYTGQ DATA SEQUENCE TDYAKAEEYA SKVIGSAYKL CTNYSELFMA DNDENENAMQ EIILPIRQDG DATA SEQUENCE VKTRNYGGST YLVCGTRVAG MPRMGTTNGW SCIFARAAMV QKFFSNLEDV DATA SEQUENCE PMLPADVEIP TKGLDTDEQI DAFDAEHGIR TEDMIKAAGD DRALLYSGVG DATA SEQUENCE GGRRKIQTDA ISGFTDGLSI VKWQNYRSDG KPVSHATYPD TDIPLFRLAE DATA SEQUENCE AYLTRAEAIF RQGGDATGDI NELRKRANCT RKVQTVTEQE LIDEWAREFY DATA SEQUENCE LEGRRRSDLV RFGMFTTNKY LWDWKGGAMN GTSVASYYNK YPIPVSDINN DATA SEQUENCE NRNMSQNEGY K 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.686 174.600 0.143 0.000 1.055 41 S CA 0.000 58.261 58.200 0.102 0.000 1.107 41 S CB 0.000 63.263 63.200 0.105 0.000 0.593 42 F N 3.903 123.877 119.950 0.040 0.000 2.571 42 F HA 0.393 4.956 4.527 0.060 0.000 0.384 42 F C 0.246 176.063 175.800 0.029 0.000 1.058 42 F CA -0.266 57.758 58.000 0.040 0.000 1.200 42 F CB 0.210 39.175 39.000 -0.057 0.000 1.077 42 F HN 0.570 nan 8.300 nan 0.000 0.558 43 D N 6.453 126.453 120.400 -0.666 0.000 2.485 43 D HA 0.055 4.731 4.640 0.060 0.000 0.221 43 D C 0.868 176.624 176.300 -0.907 0.000 1.112 43 D CA -0.045 53.623 54.000 -0.553 0.000 0.911 43 D CB 0.975 41.634 40.800 -0.235 0.000 1.019 43 D HN 0.878 nan 8.370 nan 0.000 0.516 44 Q N 2.376 121.604 119.800 -0.954 0.000 2.061 44 Q HA -0.276 4.100 4.340 0.060 0.000 0.204 44 Q C 1.551 177.564 176.000 0.022 0.000 0.984 44 Q CA 1.695 57.204 55.803 -0.490 0.000 0.846 44 Q CB 0.308 29.031 28.738 -0.025 0.000 0.902 44 Q HN 0.399 nan 8.270 nan 0.000 0.421 45 Q N -0.563 119.235 119.800 -0.004 0.000 2.050 45 Q HA -0.094 4.283 4.340 0.060 0.000 0.202 45 Q C 1.863 177.937 176.000 0.122 0.000 0.980 45 Q CA 2.028 57.899 55.803 0.113 0.000 0.840 45 Q CB -0.779 27.992 28.738 0.054 0.000 0.898 45 Q HN 0.490 nan 8.270 nan 0.000 0.424 46 G N -0.562 108.246 108.800 0.013 0.000 2.421 46 G HA2 -0.216 3.780 3.960 0.060 0.000 0.216 46 G HA3 -0.216 3.780 3.960 0.060 0.000 0.216 46 G C 1.427 176.355 174.900 0.046 0.000 1.171 46 G CA 1.092 46.198 45.100 0.011 0.000 0.775 46 G HN 0.313 nan 8.290 nan 0.000 0.543 47 V N 0.311 120.265 119.914 0.067 0.000 2.427 47 V HA -0.088 4.068 4.120 0.060 0.000 0.248 47 V C 2.304 178.506 176.094 0.180 0.000 1.051 47 V CA 1.618 64.031 62.300 0.188 0.000 1.048 47 V CB -0.579 31.486 31.823 0.403 0.000 0.666 47 V HN 0.368 nan 8.190 nan 0.000 0.456 48 F N 0.897 120.874 119.950 0.044 0.000 2.102 48 F HA -0.160 4.404 4.527 0.061 0.000 0.298 48 F C 2.229 178.015 175.800 -0.024 0.000 1.105 48 F CA 1.723 59.625 58.000 -0.164 0.000 1.239 48 F CB -0.482 38.484 39.000 -0.057 0.000 0.991 48 F HN -0.033 nan 8.300 nan 0.000 0.474 49 V N 1.015 120.890 119.914 -0.065 0.000 2.407 49 V HA -0.325 3.831 4.120 0.060 0.000 0.248 49 V C 2.528 178.559 176.094 -0.104 0.000 1.055 49 V CA 2.283 64.508 62.300 -0.125 0.000 1.049 49 V CB -0.832 30.983 31.823 -0.012 0.000 0.662 49 V HN 0.367 nan 8.190 nan 0.000 0.455 50 K N 0.343 120.704 120.400 -0.064 0.000 2.147 50 K HA -0.141 4.215 4.320 0.060 0.000 0.205 50 K C 2.160 178.707 176.600 -0.089 0.000 1.049 50 K CA 1.531 57.785 56.287 -0.055 0.000 0.936 50 K CB -0.578 31.905 32.500 -0.028 0.000 0.722 50 K HN 0.480 nan 8.250 nan 0.000 0.446 51 G N 0.077 108.798 108.800 -0.132 0.000 2.469 51 G HA2 -0.270 3.726 3.960 0.060 0.000 0.219 51 G HA3 -0.270 3.726 3.960 0.060 0.000 0.219 51 G C 1.121 175.937 174.900 -0.139 0.000 1.150 51 G CA 1.050 46.097 45.100 -0.089 0.000 0.763 51 G HN 0.341 nan 8.290 nan 0.000 0.561 52 Y N 0.782 120.936 120.300 -0.244 0.000 2.269 52 Y HA 0.265 4.851 4.550 0.060 0.000 0.294 52 Y C 3.096 178.914 175.900 -0.137 0.000 1.120 52 Y CA 0.552 58.525 58.100 -0.211 0.000 1.159 52 Y CB -0.320 37.956 38.460 -0.306 0.000 1.024 52 Y HN 0.244 nan 8.280 nan 0.000 0.532 53 A N 0.077 122.914 122.820 0.027 0.000 1.986 53 A HA -0.261 4.095 4.320 0.060 0.000 0.220 53 A C 2.159 179.742 177.584 -0.001 0.000 1.171 53 A CA 1.888 53.925 52.037 0.000 0.000 0.640 53 A CB -0.856 18.130 19.000 -0.023 0.000 0.811 53 A HN 0.485 nan 8.150 nan 0.000 0.451 54 M N -0.697 118.888 119.600 -0.025 0.000 2.446 54 M HA -0.071 4.445 4.480 0.060 0.000 0.263 54 M C 1.679 177.974 176.300 -0.009 0.000 1.066 54 M CA 0.925 56.211 55.300 -0.023 0.000 1.087 54 M CB -0.385 32.165 32.600 -0.084 0.000 1.406 54 M HN 0.402 nan 8.290 nan 0.000 0.459 55 L N -1.274 119.929 121.223 -0.033 0.000 2.240 55 L HA -0.019 4.357 4.340 0.060 0.000 0.211 55 L C 1.992 178.999 176.870 0.228 0.000 1.106 55 L CA 0.892 55.733 54.840 0.001 0.000 0.793 55 L CB -0.433 41.622 42.059 -0.006 0.000 0.927 55 L HN 0.366 nan 8.230 nan 0.000 0.446 56 G N -1.245 107.626 108.800 0.117 0.000 3.596 56 G HA2 0.385 4.381 3.960 0.060 0.000 0.274 56 G HA3 0.385 4.381 3.960 0.060 0.000 0.274 56 G C -0.461 174.469 174.900 0.051 0.000 1.007 56 G CA 0.100 45.251 45.100 0.085 0.000 0.825 56 G HN 0.024 nan 8.290 nan 0.000 0.508 57 V N 0.213 120.160 119.914 0.055 0.000 3.236 57 V HA 0.677 4.833 4.120 0.060 0.000 0.287 57 V C -0.911 175.194 176.094 0.019 0.000 1.491 57 V CA -0.176 62.146 62.300 0.036 0.000 1.037 57 V CB 2.099 33.925 31.823 0.006 0.000 1.160 57 V HN 0.348 nan 8.190 nan 0.000 0.453 58 T N 1.683 116.245 114.554 0.014 0.000 2.929 58 T HA 0.758 5.144 4.350 0.060 0.000 0.284 58 T C 0.611 175.232 174.700 -0.131 0.000 1.014 58 T CA 0.117 62.191 62.100 -0.043 0.000 1.051 58 T CB 1.390 70.255 68.868 -0.005 0.000 1.028 58 T HN 1.559 nan 8.240 nan 0.000 0.485 68 D N 1.766 121.976 120.400 -0.317 0.000 2.341 68 D HA 0.433 5.109 4.640 0.060 0.000 0.245 68 D C 0.329 176.497 176.300 -0.220 0.000 1.106 68 D CA 0.455 54.288 54.000 -0.279 0.000 0.905 68 D CB 1.675 42.334 40.800 -0.236 0.000 1.202 68 D HN 0.190 nan 8.370 nan 0.000 0.426 69 L N 0.794 121.866 121.223 -0.252 0.000 2.350 69 L HA 0.305 4.681 4.340 0.060 0.000 0.260 69 L C 0.175 176.982 176.870 -0.105 0.000 1.015 69 L CA -1.189 53.570 54.840 -0.135 0.000 0.821 69 L CB 1.887 43.914 42.059 -0.053 0.000 1.370 69 L HN 0.106 nan 8.230 nan 0.000 0.416 70 D N 0.982 121.371 120.400 -0.017 0.000 2.423 70 D HA 0.221 4.897 4.640 0.060 0.000 0.238 70 D C 0.999 177.338 176.300 0.066 0.000 1.142 70 D CA 1.436 55.440 54.000 0.006 0.000 0.884 70 D CB 1.219 42.033 40.800 0.024 0.000 1.199 70 D HN 0.861 nan 8.370 nan 0.000 0.438 71 G N 1.627 110.459 108.800 0.053 0.000 2.141 71 G HA2 -0.278 3.718 3.960 0.060 0.000 0.242 71 G HA3 -0.278 3.718 3.960 0.060 0.000 0.242 71 G C 0.143 175.120 174.900 0.129 0.000 0.982 71 G CA -0.097 45.078 45.100 0.125 0.000 0.662 71 G HN 0.529 nan 8.290 nan 0.000 0.527 72 Q N 0.327 120.080 119.800 -0.077 0.000 2.307 72 Q HA 0.450 4.826 4.340 0.060 0.000 0.262 72 Q C -0.138 175.752 176.000 -0.184 0.000 0.961 72 Q CA -0.831 54.797 55.803 -0.292 0.000 0.882 72 Q CB 1.596 29.971 28.738 -0.605 0.000 1.264 72 Q HN 0.308 nan 8.270 nan 0.000 0.446 73 D N 1.510 121.816 120.400 -0.156 0.000 2.348 73 D HA 0.021 4.698 4.640 0.060 0.000 0.272 73 D C -0.428 175.779 176.300 -0.156 0.000 1.237 73 D CA -0.111 53.808 54.000 -0.135 0.000 1.042 73 D CB 0.797 41.515 40.800 -0.136 0.000 1.117 73 D HN 0.414 nan 8.370 nan 0.000 0.548 74 E N -0.607 119.482 120.200 -0.184 0.000 2.351 74 E HA 0.321 4.707 4.350 0.060 0.000 0.266 74 E C 0.674 177.136 176.600 -0.230 0.000 1.031 74 E CA 0.303 56.553 56.400 -0.250 0.000 0.911 74 E CB 0.258 29.641 29.700 -0.528 0.000 0.986 74 E HN 0.662 nan 8.360 nan 0.000 0.446 75 G N 3.661 112.431 108.800 -0.049 0.000 2.166 75 G HA2 -0.363 3.633 3.960 0.060 0.000 0.260 75 G HA3 -0.363 3.633 3.960 0.060 0.000 0.260 75 G C 0.732 175.567 174.900 -0.109 0.000 0.986 75 G CA 0.491 45.588 45.100 -0.005 0.000 0.683 75 G HN 0.668 nan 8.290 nan 0.000 0.527 76 E N 0.275 120.352 120.200 -0.205 0.000 2.268 76 E HA -0.081 4.305 4.350 0.060 0.000 0.195 76 E C 2.575 178.936 176.600 -0.398 0.000 0.995 76 E CA 1.214 57.430 56.400 -0.306 0.000 0.836 76 E CB -0.130 29.297 29.700 -0.454 0.000 0.763 76 E HN 0.790 nan 8.360 nan 0.000 0.491 77 S N 0.459 115.919 115.700 -0.399 0.000 2.561 77 S HA 0.030 4.537 4.470 0.060 0.000 0.225 77 S C 1.266 175.757 174.600 -0.181 0.000 0.977 77 S CA 0.107 58.093 58.200 -0.356 0.000 0.926 77 S CB -0.230 62.761 63.200 -0.348 0.000 0.769 77 S HN 0.158 nan 8.310 nan 0.000 0.533 78 G N 1.282 110.000 108.800 -0.137 0.000 2.187 78 G HA2 0.146 4.142 3.960 0.060 0.000 0.239 78 G HA3 0.146 4.142 3.960 0.060 0.000 0.239 78 G C 0.198 175.081 174.900 -0.028 0.000 1.200 78 G CA -0.152 44.920 45.100 -0.047 0.000 0.888 78 G HN 0.343 nan 8.290 nan 0.000 0.482 79 F N 3.243 123.143 119.950 -0.083 0.000 2.091 79 F HA -0.212 4.350 4.527 0.058 0.000 0.299 79 F C 2.109 177.823 175.800 -0.144 0.000 1.103 79 F CA 2.042 59.963 58.000 -0.131 0.000 1.228 79 F CB -0.314 38.631 39.000 -0.091 0.000 0.984 79 F HN 0.581 nan 8.300 nan 0.000 0.477 80 Y N 1.078 121.237 120.300 -0.236 0.000 2.163 80 Y HA -0.110 4.478 4.550 0.064 0.000 0.288 80 Y C 2.645 178.377 175.900 -0.280 0.000 1.136 80 Y CA 1.935 59.850 58.100 -0.310 0.000 1.147 80 Y CB -0.416 38.007 38.460 -0.063 0.000 0.987 80 Y HN -0.048 nan 8.280 nan 0.000 0.509 81 R N -0.568 119.810 120.500 -0.204 0.000 2.070 81 R HA -0.160 4.216 4.340 0.060 0.000 0.233 81 R C 2.397 178.517 176.300 -0.299 0.000 1.137 81 R CA 2.234 58.084 56.100 -0.417 0.000 0.945 81 R CB -1.113 28.829 30.300 -0.597 0.000 0.845 81 R HN 0.506 nan 8.270 nan 0.000 0.430 82 T N -0.734 113.667 114.554 -0.256 0.000 2.684 82 T HA -0.196 4.190 4.350 0.060 0.000 0.267 82 T C 2.216 176.748 174.700 -0.281 0.000 1.036 82 T CA 2.008 63.993 62.100 -0.192 0.000 1.148 82 T CB -0.904 67.888 68.868 -0.126 0.000 0.863 82 T HN 0.438 nan 8.240 nan 0.000 0.436 83 T N -0.408 113.876 114.554 -0.449 0.000 2.777 83 T HA -0.055 4.332 4.350 0.060 0.000 0.266 83 T C 1.681 176.209 174.700 -0.285 0.000 1.040 83 T CA 1.079 62.910 62.100 -0.448 0.000 1.141 83 T CB -1.016 67.380 68.868 -0.786 0.000 0.868 83 T HN 0.355 nan 8.240 nan 0.000 0.444 84 F N 3.488 123.140 119.950 -0.497 0.000 2.095 84 F HA -0.094 4.468 4.527 0.058 0.000 0.298 84 F C 2.041 177.765 175.800 -0.127 0.000 1.104 84 F CA 1.585 59.378 58.000 -0.345 0.000 1.232 84 F CB -0.652 38.077 39.000 -0.452 0.000 0.987 84 F HN 0.058 nan 8.300 nan 0.000 0.475 85 N N 0.114 118.914 118.700 0.167 0.000 2.120 85 N HA -0.195 4.581 4.740 0.060 0.000 0.188 85 N C 2.027 177.508 175.510 -0.048 0.000 1.024 85 N CA 1.777 54.900 53.050 0.121 0.000 0.852 85 N CB -1.205 37.330 38.487 0.080 0.000 1.003 85 N HN 0.359 nan 8.380 nan 0.000 0.424 86 C N 0.560 119.756 119.300 -0.174 0.000 2.419 86 C HA -0.010 4.486 4.460 0.060 0.000 0.281 86 C C 1.863 176.821 174.990 -0.054 0.000 1.336 86 C CA 0.441 59.316 59.018 -0.239 0.000 1.770 86 C CB -1.352 26.008 27.740 -0.635 0.000 1.929 86 C HN 0.514 nan 8.230 nan 0.000 0.509 87 N N -0.620 117.993 118.700 -0.146 0.000 2.236 87 N HA 0.021 4.797 4.740 0.060 0.000 0.196 87 N C 1.363 176.760 175.510 -0.188 0.000 1.114 87 N CA 0.151 53.110 53.050 -0.152 0.000 0.859 87 N CB 0.300 38.688 38.487 -0.164 0.000 0.982 87 N HN 0.546 nan 8.380 nan 0.000 0.493 88 E N 0.238 120.309 120.200 -0.215 0.000 2.905 88 E HA 0.140 4.526 4.350 0.060 0.000 0.197 88 E C 1.768 178.366 176.600 -0.004 0.000 1.016 88 E CA 0.027 56.292 56.400 -0.226 0.000 1.307 88 E CB 0.033 29.334 29.700 -0.666 0.000 1.255 88 E HN 0.135 nan 8.360 nan 0.000 0.527 89 L N 1.593 122.868 121.223 0.086 0.000 2.129 89 L HA -0.135 4.241 4.340 0.060 0.000 0.212 89 L C -0.732 176.275 176.870 0.229 0.000 1.087 89 L CA 1.402 56.353 54.840 0.186 0.000 0.757 89 L CB -1.418 40.763 42.059 0.204 0.000 0.896 89 L HN 0.105 nan 8.230 nan 0.000 0.434 90 P HA 0.017 nan 4.420 nan 0.000 0.261 90 P C 0.699 178.264 177.300 0.441 0.000 1.268 90 P CA 0.439 63.797 63.100 0.431 0.000 0.833 90 P CB 0.093 32.205 31.700 0.686 0.000 1.231 91 T N -2.316 112.365 114.554 0.212 0.000 2.833 91 T HA 0.129 4.515 4.350 0.060 0.000 0.292 91 T C 0.980 175.328 174.700 -0.586 0.000 1.031 91 T CA -0.356 61.657 62.100 -0.144 0.000 0.937 91 T CB 0.239 69.008 68.868 -0.164 0.000 1.256 91 T HN -0.050 nan 8.240 nan 0.000 0.551 92 D N -1.159 118.535 120.400 -1.177 0.000 2.340 92 D HA -0.001 4.675 4.640 0.060 0.000 0.220 92 D C 1.253 177.362 176.300 -0.318 0.000 1.039 92 D CA 0.257 53.618 54.000 -1.065 0.000 0.866 92 D CB -0.173 39.982 40.800 -1.075 0.000 0.913 92 D HN 0.785 nan 8.370 nan 0.000 0.523 93 E N -0.299 119.788 120.200 -0.188 0.000 2.122 93 E HA 0.075 4.461 4.350 0.060 0.000 0.190 93 E C 0.923 177.555 176.600 0.052 0.000 0.977 93 E CA 0.785 57.182 56.400 -0.005 0.000 0.820 93 E CB 0.313 30.060 29.700 0.079 0.000 0.770 93 E HN 0.507 nan 8.360 nan 0.000 0.462 94 C N -1.588 117.727 119.300 0.024 0.000 3.314 94 C HA 0.748 5.244 4.460 0.060 0.000 0.344 94 C C -1.271 173.673 174.990 -0.077 0.000 1.461 94 C CA -1.289 57.729 59.018 0.000 0.000 1.249 94 C CB 0.768 28.577 27.740 0.116 0.000 1.632 94 C HN 0.118 nan 8.230 nan 0.000 0.452 95 L N 0.765 121.799 121.223 -0.315 0.000 2.434 95 L HA 0.543 4.919 4.340 0.060 0.000 0.260 95 L C -1.140 175.566 176.870 -0.274 0.000 0.983 95 L CA -0.349 54.273 54.840 -0.364 0.000 0.820 95 L CB 2.032 43.662 42.059 -0.715 0.000 1.361 95 L HN 0.892 nan 8.230 nan 0.000 0.410 96 W N 2.296 123.511 121.300 -0.142 0.000 2.338 96 W HA 0.360 5.055 4.660 0.059 0.000 0.307 96 W C 0.421 176.957 176.519 0.030 0.000 1.167 96 W CA -0.300 57.069 57.345 0.040 0.000 1.208 96 W CB 1.880 31.432 29.460 0.153 0.000 1.228 96 W HN 0.767 nan 8.180 nan 0.000 0.499 97 A N 5.601 128.244 122.820 -0.294 0.000 2.015 97 A HA -0.171 4.185 4.320 0.060 0.000 0.219 97 A C 0.355 177.613 177.584 -0.544 0.000 1.163 97 A CA 0.754 52.605 52.037 -0.309 0.000 0.646 97 A CB -0.542 18.219 19.000 -0.398 0.000 0.806 97 A HN 0.640 nan 8.150 nan 0.000 0.448 98 W N 0.711 121.955 121.300 -0.093 0.000 2.120 98 W HA 0.442 5.136 4.660 0.057 0.000 0.371 98 W C 0.701 177.437 176.519 0.362 0.000 0.865 98 W CA -0.672 56.766 57.345 0.156 0.000 1.529 98 W CB 0.412 29.985 29.460 0.188 0.000 1.623 98 W HN 0.220 nan 8.180 nan 0.000 0.325 99 Q N 1.139 121.130 119.800 0.318 0.000 2.439 99 Q HA -0.143 4.233 4.340 0.060 0.000 0.211 99 Q C 1.405 177.545 176.000 0.233 0.000 0.978 99 Q CA 1.100 57.056 55.803 0.254 0.000 0.897 99 Q CB 0.085 28.883 28.738 0.099 0.000 0.956 99 Q HN 0.588 nan 8.270 nan 0.000 0.483 100 K N 0.250 120.814 120.400 0.273 0.000 2.243 100 K HA 0.022 4.378 4.320 0.060 0.000 0.201 100 K C 0.518 177.238 176.600 0.200 0.000 1.051 100 K CA -0.101 56.311 56.287 0.208 0.000 0.970 100 K CB 0.060 32.682 32.500 0.203 0.000 0.755 100 K HN 0.307 nan 8.250 nan 0.000 0.465 101 N N 2.299 121.169 118.700 0.283 0.000 2.345 101 N HA -0.117 4.659 4.740 0.060 0.000 0.243 101 N C -0.176 175.395 175.510 0.102 0.000 1.246 101 N CA 0.034 53.211 53.050 0.212 0.000 0.863 101 N CB 0.359 39.029 38.487 0.305 0.000 1.096 101 N HN 0.141 nan 8.380 nan 0.000 0.446 102 Q N 1.337 121.163 119.800 0.043 0.000 2.300 102 Q HA -0.133 4.244 4.340 0.060 0.000 0.280 102 Q C -0.266 175.683 176.000 -0.085 0.000 1.033 102 Q CA 0.368 56.163 55.803 -0.014 0.000 0.903 102 Q CB 0.395 29.113 28.738 -0.033 0.000 1.195 102 Q HN 0.649 nan 8.270 nan 0.000 0.386 103 D N 1.855 122.226 120.400 -0.048 0.000 2.946 103 D HA -0.235 4.441 4.640 0.060 0.000 0.202 103 D C 0.471 176.763 176.300 -0.013 0.000 1.068 103 D CA 1.151 55.123 54.000 -0.047 0.000 1.011 103 D CB -0.587 40.115 40.800 -0.163 0.000 1.105 103 D HN 0.622 nan 8.370 nan 0.000 0.425 104 I N 0.057 120.621 120.570 -0.011 0.000 2.252 104 I HA -0.083 4.123 4.170 0.060 0.000 0.245 104 I C -0.561 175.615 176.117 0.098 0.000 1.102 104 I CA 1.286 62.597 61.300 0.018 0.000 1.385 104 I CB -2.123 35.918 38.000 0.068 0.000 1.064 104 I HN 0.142 nan 8.210 nan 0.000 0.414 105 P HA -0.162 nan 4.420 nan 0.000 0.215 105 P C 1.639 178.999 177.300 0.100 0.000 1.153 105 P CA 1.392 64.545 63.100 0.089 0.000 0.853 105 P CB 0.048 31.791 31.700 0.072 0.000 0.788 106 Q N -0.978 118.897 119.800 0.126 0.000 2.020 106 Q HA -0.115 4.261 4.340 0.060 0.000 0.202 106 Q C 2.136 178.326 176.000 0.317 0.000 0.982 106 Q CA 1.285 57.199 55.803 0.184 0.000 0.838 106 Q CB -1.354 27.540 28.738 0.259 0.000 0.899 106 Q HN 0.156 nan 8.270 nan 0.000 0.423 107 L N 0.132 121.574 121.223 0.366 0.000 2.093 107 L HA -0.135 4.241 4.340 0.060 0.000 0.208 107 L C 1.969 179.060 176.870 0.370 0.000 1.085 107 L CA 1.810 56.944 54.840 0.490 0.000 0.755 107 L CB -1.362 40.848 42.059 0.251 0.000 0.904 107 L HN 0.338 nan 8.230 nan 0.000 0.435 108 T N -0.746 113.946 114.554 0.230 0.000 2.708 108 T HA -0.125 4.261 4.350 0.060 0.000 0.266 108 T C 1.908 176.708 174.700 0.166 0.000 1.037 108 T CA 1.684 63.902 62.100 0.195 0.000 1.146 108 T CB -0.013 68.939 68.868 0.139 0.000 0.865 108 T HN 0.252 nan 8.240 nan 0.000 0.435 109 S N 0.055 115.801 115.700 0.077 0.000 2.548 109 S HA 0.315 4.822 4.470 0.060 0.000 0.215 109 S C 0.724 175.158 174.600 -0.278 0.000 0.976 109 S CA -0.190 57.980 58.200 -0.048 0.000 0.908 109 S CB -0.258 62.908 63.200 -0.057 0.000 0.781 109 S HN 0.528 nan 8.310 nan 0.000 0.519 110 I N 1.958 122.327 120.570 -0.336 0.000 6.579 110 I HA -0.208 3.999 4.170 0.060 0.000 0.126 110 I C 0.239 175.480 176.117 -1.460 0.000 1.827 110 I CA 0.443 61.135 61.300 -1.014 0.000 2.040 110 I CB -1.958 35.467 38.000 -0.959 0.000 3.510 110 I HN 0.390 nan 8.210 nan 0.000 0.170 111 S N -0.025 115.083 115.700 -0.987 0.000 3.073 111 S HA 0.252 4.758 4.470 0.060 0.000 0.252 111 S C -0.217 174.302 174.600 -0.135 0.000 0.953 111 S CA -0.823 56.986 58.200 -0.653 0.000 1.105 111 S CB -0.130 62.887 63.200 -0.305 0.000 1.070 111 S HN 0.576 nan 8.310 nan 0.000 0.574 112 W N 2.539 123.973 121.300 0.223 0.000 2.049 112 W HA 0.761 5.457 4.660 0.060 0.000 0.356 112 W C 0.204 176.985 176.519 0.436 0.000 1.323 112 W CA -0.189 57.334 57.345 0.297 0.000 1.336 112 W CB -0.333 29.301 29.460 0.289 0.000 1.176 112 W HN 0.339 nan 8.180 nan 0.000 0.623 113 S N -0.964 115.098 115.700 0.604 0.000 2.704 113 S HA 0.550 5.056 4.470 0.060 0.000 0.296 113 S C -2.257 172.522 174.600 0.299 0.000 1.138 113 S CA -1.507 56.971 58.200 0.464 0.000 0.875 113 S CB 1.769 65.137 63.200 0.281 0.000 1.151 113 S HN 0.258 nan 8.310 nan 0.000 0.500 114 P HA -0.017 nan 4.420 nan 0.000 0.226 114 P C 1.002 178.307 177.300 0.008 0.000 1.146 114 P CA 1.202 64.306 63.100 0.007 0.000 0.773 114 P CB -0.106 31.587 31.700 -0.011 0.000 0.772 115 S N -2.967 112.764 115.700 0.051 0.000 2.575 115 S HA 0.083 4.590 4.470 0.060 0.000 0.215 115 S C 0.927 175.530 174.600 0.005 0.000 0.966 115 S CA -0.376 57.836 58.200 0.020 0.000 0.911 115 S CB -0.869 62.350 63.200 0.033 0.000 0.780 115 S HN 0.039 nan 8.310 nan 0.000 0.514 116 S N 1.493 117.215 115.700 0.036 0.000 2.673 116 S HA -0.045 4.461 4.470 0.060 0.000 0.308 116 S C 1.101 175.612 174.600 -0.150 0.000 1.246 116 S CA -0.170 58.027 58.200 -0.004 0.000 1.077 116 S CB 0.577 63.813 63.200 0.060 0.000 0.814 116 S HN 0.662 nan 8.310 nan 0.000 0.503 117 Q N 4.027 123.666 119.800 -0.269 0.000 2.119 117 Q HA -0.087 4.289 4.340 0.060 0.000 0.201 117 Q C 1.782 177.245 176.000 -0.894 0.000 0.972 117 Q CA 0.992 56.472 55.803 -0.538 0.000 0.847 117 Q CB 0.003 28.364 28.738 -0.629 0.000 0.903 117 Q HN 0.663 nan 8.270 nan 0.000 0.433 118 R N -0.486 119.584 120.500 -0.717 0.000 2.115 118 R HA -0.014 4.362 4.340 0.060 0.000 0.226 118 R C 2.127 178.236 176.300 -0.319 0.000 1.100 118 R CA 1.372 57.127 56.100 -0.576 0.000 0.980 118 R CB -1.035 29.020 30.300 -0.408 0.000 0.875 118 R HN 0.278 nan 8.270 nan 0.000 0.445 119 T N 1.114 115.496 114.554 -0.287 0.000 2.777 119 T HA -0.132 4.254 4.350 0.060 0.000 0.266 119 T C 1.696 176.403 174.700 0.012 0.000 1.040 119 T CA 1.435 63.414 62.100 -0.201 0.000 1.141 119 T CB -0.006 68.783 68.868 -0.131 0.000 0.868 119 T HN 0.430 nan 8.240 nan 0.000 0.444 120 E N -0.462 119.721 120.200 -0.028 0.000 2.072 120 E HA -0.158 4.228 4.350 0.060 0.000 0.191 120 E C 1.860 178.615 176.600 0.258 0.000 0.985 120 E CA 0.956 57.408 56.400 0.087 0.000 0.801 120 E CB -0.089 29.639 29.700 0.046 0.000 0.750 120 E HN 0.495 nan 8.360 nan 0.000 0.452 121 W N 0.645 121.934 121.300 -0.018 0.000 2.335 121 W HA -0.180 4.516 4.660 0.059 0.000 0.311 121 W C 2.402 178.893 176.519 -0.048 0.000 1.213 121 W CA 0.874 58.192 57.345 -0.045 0.000 1.274 121 W CB -1.265 28.141 29.460 -0.090 0.000 1.148 121 W HN 0.069 nan 8.180 nan 0.000 0.498 122 V N -0.688 119.330 119.914 0.174 0.000 2.667 122 V HA -0.256 3.900 4.120 0.060 0.000 0.252 122 V C 1.984 178.124 176.094 0.077 0.000 1.065 122 V CA 1.739 64.058 62.300 0.032 0.000 1.083 122 V CB -0.681 31.081 31.823 -0.102 0.000 0.692 122 V HN 0.163 nan 8.190 nan 0.000 0.468 123 Y N 0.077 120.411 120.300 0.058 0.000 2.184 123 Y HA -0.133 4.453 4.550 0.060 0.000 0.290 123 Y C 2.317 178.259 175.900 0.069 0.000 1.129 123 Y CA 2.386 60.501 58.100 0.026 0.000 1.144 123 Y CB -0.145 38.271 38.460 -0.073 0.000 0.995 123 Y HN 0.109 nan 8.280 nan 0.000 0.513 124 V N 0.725 120.773 119.914 0.223 0.000 2.427 124 V HA -0.249 3.907 4.120 0.060 0.000 0.248 124 V C 2.379 178.515 176.094 0.069 0.000 1.051 124 V CA 2.086 64.469 62.300 0.138 0.000 1.048 124 V CB -0.651 31.259 31.823 0.145 0.000 0.666 124 V HN 0.284 nan 8.190 nan 0.000 0.456 125 R N 0.668 121.193 120.500 0.042 0.000 2.062 125 R HA -0.042 4.334 4.340 0.060 0.000 0.229 125 R C 2.046 178.384 176.300 0.063 0.000 1.128 125 R CA 1.720 57.846 56.100 0.042 0.000 0.960 125 R CB -0.873 29.434 30.300 0.012 0.000 0.855 125 R HN 0.438 nan 8.270 nan 0.000 0.432 126 L N -0.246 120.937 121.223 -0.066 0.000 2.079 126 L HA -0.055 4.321 4.340 0.060 0.000 0.210 126 L C 2.386 179.219 176.870 -0.060 0.000 1.081 126 L CA 1.588 56.329 54.840 -0.165 0.000 0.752 126 L CB -0.888 40.678 42.059 -0.823 0.000 0.896 126 L HN 0.528 nan 8.230 nan 0.000 0.433 127 G N -1.108 107.700 108.800 0.014 0.000 2.404 127 G HA2 -0.338 3.658 3.960 0.060 0.000 0.215 127 G HA3 -0.338 3.658 3.960 0.060 0.000 0.215 127 G C 1.473 176.373 174.900 -0.000 0.000 1.174 127 G CA 0.736 45.878 45.100 0.071 0.000 0.780 127 G HN 0.366 nan 8.290 nan 0.000 0.537 128 Y N 2.023 122.274 120.300 -0.081 0.000 2.128 128 Y HA -0.197 4.389 4.550 0.059 0.000 0.284 128 Y C 2.463 178.244 175.900 -0.199 0.000 1.154 128 Y CA 2.240 60.278 58.100 -0.103 0.000 1.149 128 Y CB -0.225 38.181 38.460 -0.090 0.000 0.976 128 Y HN 0.211 nan 8.280 nan 0.000 0.505 129 D N 0.581 120.851 120.400 -0.217 0.000 2.116 129 D HA -0.252 4.424 4.640 0.060 0.000 0.193 129 D C 2.261 177.993 176.300 -0.947 0.000 0.998 129 D CA 2.205 55.836 54.000 -0.615 0.000 0.836 129 D CB -0.501 40.028 40.800 -0.452 0.000 0.951 129 D HN 0.508 nan 8.370 nan 0.000 0.449 130 I N 0.899 121.143 120.570 -0.544 0.000 2.286 130 I HA -0.262 3.944 4.170 0.060 0.000 0.248 130 I C 2.489 178.459 176.117 -0.246 0.000 1.115 130 I CA 1.566 62.660 61.300 -0.342 0.000 1.392 130 I CB -0.631 37.222 38.000 -0.245 0.000 1.065 130 I HN 0.147 nan 8.210 nan 0.000 0.418 131 T N -1.507 112.898 114.554 -0.248 0.000 2.833 131 T HA -0.192 4.194 4.350 0.060 0.000 0.269 131 T C 1.815 176.471 174.700 -0.072 0.000 1.054 131 T CA 0.923 62.993 62.100 -0.050 0.000 1.135 131 T CB -0.202 68.653 68.868 -0.022 0.000 0.869 131 T HN 0.262 nan 8.240 nan 0.000 0.466 132 Q N 0.159 119.706 119.800 -0.422 0.000 2.123 132 Q HA 0.003 4.379 4.340 0.060 0.000 0.199 132 Q C 2.126 178.047 176.000 -0.132 0.000 0.966 132 Q CA 1.283 56.859 55.803 -0.379 0.000 0.845 132 Q CB -0.607 27.761 28.738 -0.617 0.000 0.907 132 Q HN 0.670 nan 8.270 nan 0.000 0.439 133 Y N 1.501 121.728 120.300 -0.121 0.000 2.242 133 Y HA -0.090 4.496 4.550 0.059 0.000 0.291 133 Y C 2.014 177.952 175.900 0.063 0.000 1.137 133 Y CA 0.594 58.658 58.100 -0.061 0.000 1.181 133 Y CB -0.580 37.776 38.460 -0.174 0.000 0.989 133 Y HN 0.182 nan 8.280 nan 0.000 0.527 134 N N -0.538 118.278 118.700 0.192 0.000 2.244 134 N HA -0.163 4.613 4.740 0.060 0.000 0.183 134 N C 1.788 177.420 175.510 0.203 0.000 1.016 134 N CA 0.886 54.050 53.050 0.191 0.000 0.866 134 N CB -0.781 37.810 38.487 0.174 0.000 0.980 134 N HN 0.287 nan 8.380 nan 0.000 0.430 135 F N 1.270 121.200 119.950 -0.032 0.000 2.075 135 F HA -0.134 4.429 4.527 0.060 0.000 0.297 135 F C 2.202 177.933 175.800 -0.114 0.000 1.113 135 F CA 0.987 58.834 58.000 -0.255 0.000 1.218 135 F CB -0.895 37.719 39.000 -0.643 0.000 0.984 135 F HN -0.036 nan 8.300 nan 0.000 0.472 136 F N 0.806 120.639 119.950 -0.195 0.000 2.095 136 F HA -0.235 4.329 4.527 0.062 0.000 0.298 136 F C 2.024 177.692 175.800 -0.220 0.000 1.104 136 F CA 1.983 59.873 58.000 -0.183 0.000 1.232 136 F CB -0.663 38.420 39.000 0.138 0.000 0.987 136 F HN -0.004 nan 8.300 nan 0.000 0.475 137 L N -0.140 121.143 121.223 0.099 0.000 2.131 137 L HA -0.215 4.161 4.340 0.060 0.000 0.210 137 L C 1.946 178.719 176.870 -0.162 0.000 1.092 137 L CA 1.321 56.170 54.840 0.014 0.000 0.759 137 L CB -0.754 41.398 42.059 0.155 0.000 0.903 137 L HN 0.131 nan 8.230 nan 0.000 0.435 138 D N -0.848 119.436 120.400 -0.194 0.000 2.194 138 D HA -0.121 4.555 4.640 0.060 0.000 0.204 138 D C 2.311 178.342 176.300 -0.449 0.000 0.964 138 D CA 0.738 54.609 54.000 -0.215 0.000 0.846 138 D CB 0.007 40.751 40.800 -0.092 0.000 0.962 138 D HN 0.227 nan 8.370 nan 0.000 0.490 139 Q N -0.219 119.094 119.800 -0.813 0.000 2.369 139 Q HA -0.014 4.363 4.340 0.060 0.000 0.206 139 Q C 1.561 177.008 176.000 -0.921 0.000 0.963 139 Q CA 0.942 56.065 55.803 -1.132 0.000 0.894 139 Q CB -0.061 27.325 28.738 -2.254 0.000 0.965 139 Q HN 0.411 nan 8.270 nan 0.000 0.475 140 T N -3.610 110.489 114.554 -0.758 0.000 3.129 140 T HA 0.182 4.568 4.350 0.060 0.000 0.267 140 T C 0.354 174.870 174.700 -0.307 0.000 1.018 140 T CA -0.386 61.405 62.100 -0.516 0.000 0.903 140 T CB 0.396 68.888 68.868 -0.627 0.000 1.067 140 T HN -0.128 nan 8.240 nan 0.000 0.549 141 E N 1.402 121.439 120.200 -0.271 0.000 2.452 141 E HA 0.396 4.782 4.350 0.060 0.000 0.261 141 E C 1.520 178.044 176.600 -0.126 0.000 0.987 141 E CA 1.618 57.924 56.400 -0.156 0.000 0.926 141 E CB -0.306 29.315 29.700 -0.132 0.000 0.934 141 E HN 0.464 nan 8.360 nan 0.000 0.452 142 G N 3.683 112.433 108.800 -0.084 0.000 2.284 142 G HA2 -0.321 3.675 3.960 0.060 0.000 0.247 142 G HA3 -0.321 3.675 3.960 0.060 0.000 0.247 142 G C 0.396 175.256 174.900 -0.065 0.000 1.012 142 G CA 0.265 45.325 45.100 -0.067 0.000 0.618 142 G HN 0.516 nan 8.290 nan 0.000 0.521 143 M N 0.799 120.350 119.600 -0.083 0.000 2.245 143 M HA 0.384 4.900 4.480 0.060 0.000 0.344 143 M C 1.419 177.687 176.300 -0.052 0.000 1.170 143 M CA 1.431 56.688 55.300 -0.070 0.000 1.135 143 M CB 1.063 33.610 32.600 -0.087 0.000 1.574 143 M HN 0.163 nan 8.290 nan 0.000 0.452 144 T N 0.071 114.599 114.554 -0.043 0.000 3.043 144 T HA 0.037 4.423 4.350 0.060 0.000 0.272 144 T C 0.113 174.791 174.700 -0.036 0.000 0.990 144 T CA -0.474 61.605 62.100 -0.035 0.000 0.897 144 T CB 0.063 68.914 68.868 -0.029 0.000 1.111 144 T HN 0.824 nan 8.240 nan 0.000 0.529 145 D N 0.961 121.338 120.400 -0.038 0.000 2.400 145 D HA 0.189 4.865 4.640 0.060 0.000 0.238 145 D C 1.488 177.760 176.300 -0.048 0.000 1.157 145 D CA 0.359 54.336 54.000 -0.038 0.000 0.889 145 D CB 1.281 42.059 40.800 -0.036 0.000 1.199 145 D HN 0.158 nan 8.370 nan 0.000 0.436 146 A N 1.628 124.418 122.820 -0.051 0.000 1.873 146 A HA -0.309 4.047 4.320 0.060 0.000 0.218 146 A C 2.058 179.585 177.584 -0.094 0.000 1.193 146 A CA 2.300 54.294 52.037 -0.071 0.000 0.629 146 A CB -0.872 18.088 19.000 -0.066 0.000 0.826 146 A HN 0.744 nan 8.150 nan 0.000 0.447 147 E N -0.382 119.768 120.200 -0.083 0.000 2.051 147 E HA -0.129 4.257 4.350 0.060 0.000 0.192 147 E C 2.063 178.591 176.600 -0.119 0.000 0.991 147 E CA 2.141 58.479 56.400 -0.103 0.000 0.799 147 E CB -0.791 28.863 29.700 -0.077 0.000 0.748 147 E HN 0.524 nan 8.360 nan 0.000 0.449 148 T N 1.081 115.586 114.554 -0.081 0.000 2.759 148 T HA -0.111 4.276 4.350 0.060 0.000 0.269 148 T C 1.846 176.527 174.700 -0.031 0.000 1.042 148 T CA 1.235 63.305 62.100 -0.050 0.000 1.140 148 T CB -0.244 68.597 68.868 -0.044 0.000 0.864 148 T HN 0.125 nan 8.240 nan 0.000 0.455 149 L N 0.241 121.434 121.223 -0.049 0.000 2.046 149 L HA -0.098 4.278 4.340 0.060 0.000 0.208 149 L C 2.942 179.786 176.870 -0.043 0.000 1.077 149 L CA 1.435 56.252 54.840 -0.038 0.000 0.747 149 L CB -0.423 41.605 42.059 -0.051 0.000 0.896 149 L HN 0.184 nan 8.230 nan 0.000 0.432 150 R N -0.477 119.966 120.500 -0.095 0.000 2.075 150 R HA -0.158 4.218 4.340 0.060 0.000 0.232 150 R C 2.316 178.601 176.300 -0.024 0.000 1.126 150 R CA 1.257 57.292 56.100 -0.109 0.000 0.963 150 R CB -0.276 29.883 30.300 -0.235 0.000 0.858 150 R HN 0.472 nan 8.270 nan 0.000 0.435 151 Q N 0.152 119.893 119.800 -0.099 0.000 2.096 151 Q HA -0.175 4.201 4.340 0.060 0.000 0.204 151 Q C 2.174 178.266 176.000 0.154 0.000 0.982 151 Q CA 1.541 57.247 55.803 -0.161 0.000 0.850 151 Q CB -0.085 28.380 28.738 -0.455 0.000 0.901 151 Q HN 0.307 nan 8.270 nan 0.000 0.422 152 R N 0.126 120.754 120.500 0.214 0.000 2.075 152 R HA -0.083 4.293 4.340 0.060 0.000 0.232 152 R C 2.323 178.711 176.300 0.147 0.000 1.126 152 R CA 1.080 57.337 56.100 0.262 0.000 0.963 152 R CB -0.378 30.020 30.300 0.164 0.000 0.858 152 R HN 0.203 nan 8.270 nan 0.000 0.435 153 A N 1.461 124.338 122.820 0.095 0.000 1.883 153 A HA -0.222 4.134 4.320 0.060 0.000 0.217 153 A C 1.924 179.570 177.584 0.103 0.000 1.186 153 A CA 1.563 53.645 52.037 0.076 0.000 0.624 153 A CB -0.385 18.637 19.000 0.036 0.000 0.822 153 A HN 0.322 nan 8.150 nan 0.000 0.444 154 E N -0.536 119.739 120.200 0.125 0.000 2.106 154 E HA -0.127 4.259 4.350 0.060 0.000 0.192 154 E C 1.855 178.464 176.600 0.015 0.000 0.984 154 E CA 0.937 57.426 56.400 0.148 0.000 0.806 154 E CB -0.157 29.734 29.700 0.318 0.000 0.750 154 E HN 0.517 nan 8.360 nan 0.000 0.458 155 I N 0.930 121.482 120.570 -0.031 0.000 2.315 155 I HA -0.205 4.001 4.170 0.060 0.000 0.248 155 I C 2.179 178.129 176.117 -0.278 0.000 1.117 155 I CA 1.333 62.469 61.300 -0.273 0.000 1.404 155 I CB -0.747 37.176 38.000 -0.129 0.000 1.071 155 I HN 0.085 nan 8.210 nan 0.000 0.419 156 R N -0.277 120.194 120.500 -0.048 0.000 2.115 156 R HA -0.189 4.187 4.340 0.060 0.000 0.230 156 R C 2.271 178.554 176.300 -0.029 0.000 1.111 156 R CA 1.207 57.303 56.100 -0.006 0.000 0.976 156 R CB -0.451 29.886 30.300 0.061 0.000 0.870 156 R HN 0.265 nan 8.270 nan 0.000 0.445 157 F N 1.411 121.278 119.950 -0.138 0.000 2.113 157 F HA -0.117 4.445 4.527 0.059 0.000 0.297 157 F C 1.775 177.466 175.800 -0.181 0.000 1.103 157 F CA 1.351 59.280 58.000 -0.117 0.000 1.248 157 F CB -0.200 38.735 39.000 -0.109 0.000 0.999 157 F HN -0.131 nan 8.300 nan 0.000 0.475 158 L N 0.138 121.087 121.223 -0.457 0.000 2.131 158 L HA -0.176 4.200 4.340 0.060 0.000 0.210 158 L C 2.722 179.230 176.870 -0.604 0.000 1.092 158 L CA 1.514 55.938 54.840 -0.693 0.000 0.759 158 L CB -0.679 40.724 42.059 -1.092 0.000 0.903 158 L HN 0.152 nan 8.230 nan 0.000 0.435 159 R N 0.354 120.493 120.500 -0.603 0.000 2.075 159 R HA -0.136 4.240 4.340 0.060 0.000 0.232 159 R C 2.355 178.687 176.300 0.053 0.000 1.126 159 R CA 1.305 57.279 56.100 -0.211 0.000 0.963 159 R CB -0.196 30.089 30.300 -0.026 0.000 0.858 159 R HN 0.308 nan 8.270 nan 0.000 0.435 160 A N 1.072 123.919 122.820 0.045 0.000 1.933 160 A HA -0.152 4.204 4.320 0.060 0.000 0.218 160 A C 1.996 179.670 177.584 0.150 0.000 1.175 160 A CA 1.141 53.281 52.037 0.171 0.000 0.628 160 A CB -0.511 18.497 19.000 0.012 0.000 0.814 160 A HN 0.393 nan 8.150 nan 0.000 0.444 161 L N -0.936 120.249 121.223 -0.062 0.000 2.056 161 L HA -0.105 4.271 4.340 0.060 0.000 0.207 161 L C 2.147 179.276 176.870 0.433 0.000 1.078 161 L CA 2.317 57.213 54.840 0.093 0.000 0.749 161 L CB -0.862 41.105 42.059 -0.155 0.000 0.901 161 L HN 0.493 nan 8.230 nan 0.000 0.433 162 H N -2.200 116.966 119.070 0.160 0.000 2.389 162 H HA -0.099 4.493 4.556 0.061 0.000 0.299 162 H C 1.716 177.153 175.328 0.181 0.000 1.081 162 H CA 2.013 58.148 56.048 0.144 0.000 1.345 162 H CB -0.303 29.413 29.762 -0.076 0.000 1.393 162 H HN 0.342 nan 8.280 nan 0.000 0.520 163 Y N -1.380 119.188 120.300 0.446 0.000 2.373 163 Y HA -0.178 4.409 4.550 0.061 0.000 0.293 163 Y C 2.101 178.197 175.900 0.326 0.000 1.129 163 Y CA 0.638 59.006 58.100 0.447 0.000 1.226 163 Y CB -0.590 38.106 38.460 0.393 0.000 1.000 163 Y HN 0.338 nan 8.280 nan 0.000 0.549 164 W N -0.403 121.067 121.300 0.283 0.000 2.355 164 W HA -0.282 4.414 4.660 0.060 0.000 0.309 164 W C 1.768 178.306 176.519 0.033 0.000 1.206 164 W CA 1.773 59.161 57.345 0.071 0.000 1.284 164 W CB -1.134 28.316 29.460 -0.016 0.000 1.145 164 W HN 0.122 nan 8.180 nan 0.000 0.502 165 Y N -0.503 119.700 120.300 -0.161 0.000 2.151 165 Y HA -0.287 4.298 4.550 0.058 0.000 0.284 165 Y C 2.403 178.136 175.900 -0.278 0.000 1.166 165 Y CA 2.326 60.157 58.100 -0.447 0.000 1.163 165 Y CB -1.288 37.042 38.460 -0.216 0.000 0.974 165 Y HN -0.100 nan 8.280 nan 0.000 0.511 166 F N -1.033 119.001 119.950 0.139 0.000 2.069 166 F HA -0.250 4.314 4.527 0.062 0.000 0.298 166 F C 2.257 178.124 175.800 0.112 0.000 1.113 166 F CA 1.191 59.339 58.000 0.247 0.000 1.214 166 F CB -1.224 37.924 39.000 0.246 0.000 0.978 166 F HN 0.040 nan 8.300 nan 0.000 0.474 167 L N 0.555 121.850 121.223 0.121 0.000 1.970 167 L HA -0.260 4.116 4.340 0.060 0.000 0.212 167 L C 2.013 178.663 176.870 -0.367 0.000 1.071 167 L CA 2.389 57.131 54.840 -0.163 0.000 0.751 167 L CB -1.250 40.593 42.059 -0.361 0.000 0.889 167 L HN 0.190 nan 8.230 nan 0.000 0.432 168 D N -1.515 118.456 120.400 -0.715 0.000 2.178 168 D HA -0.191 4.485 4.640 0.060 0.000 0.201 168 D C 2.091 178.226 176.300 -0.275 0.000 0.980 168 D CA 1.413 55.076 54.000 -0.561 0.000 0.842 168 D CB 0.009 40.137 40.800 -1.119 0.000 0.948 168 D HN 0.445 nan 8.370 nan 0.000 0.472 169 L N -1.462 119.598 121.223 -0.272 0.000 2.253 169 L HA 0.113 4.489 4.340 0.060 0.000 0.205 169 L C 1.221 177.891 176.870 -0.332 0.000 1.078 169 L CA 0.365 55.022 54.840 -0.306 0.000 0.805 169 L CB -0.031 41.713 42.059 -0.524 0.000 0.963 169 L HN 0.066 nan 8.230 nan 0.000 0.459 170 F N -1.091 118.956 119.950 0.161 0.000 2.727 170 F HA 0.351 4.914 4.527 0.060 0.000 0.302 170 F C 1.745 177.636 175.800 0.152 0.000 1.107 170 F CA 0.469 58.592 58.000 0.205 0.000 1.277 170 F CB 0.338 39.509 39.000 0.284 0.000 1.079 170 F HN 0.067 nan 8.300 nan 0.000 0.594 171 G N 1.316 110.265 108.800 0.249 0.000 2.179 171 G HA2 -0.295 3.701 3.960 0.060 0.000 0.260 171 G HA3 -0.295 3.701 3.960 0.060 0.000 0.260 171 G C 0.216 175.201 174.900 0.141 0.000 0.977 171 G CA 0.667 45.866 45.100 0.164 0.000 0.641 171 G HN 0.545 nan 8.290 nan 0.000 0.533 172 K N -1.976 118.532 120.400 0.180 0.000 2.617 172 K HA 0.856 5.213 4.320 0.060 0.000 0.293 172 K C -0.841 175.778 176.600 0.031 0.000 1.034 172 K CA -0.587 55.749 56.287 0.082 0.000 0.884 172 K CB 1.110 33.647 32.500 0.061 0.000 1.541 172 K HN 1.559 nan 8.250 nan 0.000 0.409 173 A N 0.521 123.263 122.820 -0.129 0.000 2.594 173 A HA 0.609 4.965 4.320 0.060 0.000 0.295 173 A C -2.951 174.407 177.584 -0.376 0.000 1.071 173 A CA -1.455 50.298 52.037 -0.474 0.000 0.685 173 A CB 1.756 20.539 19.000 -0.362 0.000 1.285 173 A HN 0.526 nan 8.150 nan 0.000 0.405 174 P HA 0.279 nan 4.420 nan 0.000 0.277 174 P C -0.965 176.257 177.300 -0.129 0.000 1.354 174 P CA 0.301 63.242 63.100 -0.265 0.000 0.891 174 P CB -0.085 31.431 31.700 -0.306 0.000 1.058 175 F N 4.996 124.830 119.950 -0.193 0.000 2.394 175 F HA 0.443 5.006 4.527 0.060 0.000 0.340 175 F C 0.186 175.918 175.800 -0.113 0.000 1.105 175 F CA 0.081 57.979 58.000 -0.170 0.000 1.124 175 F CB 1.147 39.941 39.000 -0.344 0.000 1.145 175 F HN 0.135 nan 8.300 nan 0.000 0.505 176 K N 4.981 124.807 120.400 -0.956 0.000 2.571 176 K HA 0.071 4.427 4.320 0.060 0.000 0.252 176 K C -0.330 175.738 176.600 -0.888 0.000 0.956 176 K CA -0.536 55.330 56.287 -0.701 0.000 0.822 176 K CB 2.135 34.456 32.500 -0.297 0.000 1.286 176 K HN 0.607 nan 8.250 nan 0.000 0.439 177 E N 1.230 120.971 120.200 -0.764 0.000 2.340 177 E HA 0.033 4.419 4.350 0.060 0.000 0.194 177 E C -0.063 176.169 176.600 -0.613 0.000 0.996 177 E CA 1.202 57.212 56.400 -0.650 0.000 0.869 177 E CB 0.468 29.831 29.700 -0.562 0.000 0.835 177 E HN 0.435 nan 8.360 nan 0.000 0.493 178 H N -1.547 117.487 119.070 -0.060 0.000 2.855 178 H HA 0.222 4.814 4.556 0.060 0.000 0.363 178 H C -1.264 174.107 175.328 0.071 0.000 1.185 178 H CA -1.062 55.004 56.048 0.030 0.000 1.174 178 H CB 0.551 30.328 29.762 0.026 0.000 1.857 178 H HN 0.009 nan 8.280 nan 0.000 0.565 179 F N 2.675 122.708 119.950 0.139 0.000 2.375 179 F HA 0.349 4.912 4.527 0.060 0.000 0.362 179 F C -0.088 175.751 175.800 0.065 0.000 1.129 179 F CA -0.142 57.910 58.000 0.086 0.000 1.154 179 F CB 0.007 39.111 39.000 0.174 0.000 1.205 179 F HN 0.514 nan 8.300 nan 0.000 0.513 180 S N 3.612 119.090 115.700 -0.370 0.000 2.636 180 S HA 0.334 4.840 4.470 0.060 0.000 0.268 180 S C -0.204 174.199 174.600 -0.329 0.000 1.159 180 S CA -1.078 56.951 58.200 -0.284 0.000 0.815 180 S CB 1.201 64.347 63.200 -0.090 0.000 1.130 180 S HN 0.463 nan 8.310 nan 0.000 0.471 181 N N 1.038 119.610 118.700 -0.214 0.000 2.461 181 N HA 0.076 4.853 4.740 0.060 0.000 0.188 181 N C -0.760 174.679 175.510 -0.119 0.000 1.134 181 N CA 0.410 53.356 53.050 -0.172 0.000 0.878 181 N CB -0.323 38.092 38.487 -0.119 0.000 0.972 181 N HN 0.574 nan 8.380 nan 0.000 0.456 182 D N 1.170 121.509 120.400 -0.102 0.000 2.424 182 D HA 0.048 4.724 4.640 0.060 0.000 0.244 182 D C 0.788 177.045 176.300 -0.072 0.000 1.134 182 D CA 0.047 54.006 54.000 -0.068 0.000 0.881 182 D CB 1.472 42.245 40.800 -0.046 0.000 1.191 182 D HN 0.026 nan 8.370 nan 0.000 0.445 183 L N 3.561 124.752 121.223 -0.053 0.000 2.499 183 L HA 0.074 4.451 4.340 0.060 0.000 0.273 183 L C -1.863 174.979 176.870 -0.046 0.000 1.195 183 L CA -1.293 53.519 54.840 -0.047 0.000 0.882 183 L CB -0.021 42.019 42.059 -0.031 0.000 1.133 183 L HN 0.090 nan 8.230 nan 0.000 0.483 184 P HA 0.021 nan 4.420 nan 0.000 0.269 184 P C -0.851 176.436 177.300 -0.022 0.000 1.209 184 P CA -0.233 62.833 63.100 -0.056 0.000 0.776 184 P CB 0.736 32.389 31.700 -0.078 0.000 0.876 185 V N -0.402 119.520 119.914 0.014 0.000 2.713 185 V HA 0.436 4.592 4.120 0.060 0.000 0.307 185 V C 0.083 176.186 176.094 0.016 0.000 1.052 185 V CA -0.915 61.398 62.300 0.021 0.000 0.967 185 V CB 1.480 33.329 31.823 0.042 0.000 1.019 185 V HN 0.463 nan 8.190 nan 0.000 0.459 186 E N 2.467 122.657 120.200 -0.016 0.000 2.316 186 E HA 0.264 4.650 4.350 0.060 0.000 0.275 186 E C -0.539 176.016 176.600 -0.074 0.000 1.029 186 E CA -0.406 55.970 56.400 -0.041 0.000 0.871 186 E CB 0.838 30.518 29.700 -0.032 0.000 1.022 186 E HN 0.766 nan 8.360 nan 0.000 0.418 187 K N 4.937 125.268 120.400 -0.115 0.000 2.521 187 K HA 0.214 4.570 4.320 0.060 0.000 0.248 187 K C -0.632 175.891 176.600 -0.128 0.000 0.978 187 K CA -0.574 55.593 56.287 -0.200 0.000 0.947 187 K CB 0.764 33.002 32.500 -0.438 0.000 1.165 187 K HN 0.379 nan 8.250 nan 0.000 0.445 188 K N 1.193 121.546 120.400 -0.077 0.000 2.234 188 K HA 0.042 4.398 4.320 0.060 0.000 0.251 188 K C 1.405 178.002 176.600 -0.004 0.000 1.011 188 K CA 0.409 56.682 56.287 -0.022 0.000 0.889 188 K CB 0.377 32.874 32.500 -0.005 0.000 1.011 188 K HN 0.795 nan 8.250 nan 0.000 0.505 189 G N 0.920 109.743 108.800 0.038 0.000 2.935 189 G HA2 -0.383 3.613 3.960 0.060 0.000 0.222 189 G HA3 -0.383 3.613 3.960 0.060 0.000 0.222 189 G C 1.268 176.223 174.900 0.092 0.000 1.258 189 G CA 2.046 47.188 45.100 0.070 0.000 0.772 189 G HN 0.672 nan 8.290 nan 0.000 0.765 190 T N 0.897 115.498 114.554 0.079 0.000 2.721 190 T HA -0.132 4.255 4.350 0.060 0.000 0.268 190 T C 2.168 176.941 174.700 0.122 0.000 1.038 190 T CA 1.859 64.018 62.100 0.097 0.000 1.145 190 T CB -0.274 68.621 68.868 0.046 0.000 0.858 190 T HN 0.546 nan 8.240 nan 0.000 0.459 191 E N 0.251 120.476 120.200 0.043 0.000 2.072 191 E HA -0.061 4.325 4.350 0.060 0.000 0.191 191 E C 2.203 178.791 176.600 -0.021 0.000 0.985 191 E CA 0.727 57.123 56.400 -0.008 0.000 0.801 191 E CB -0.250 29.399 29.700 -0.085 0.000 0.750 191 E HN 0.263 nan 8.360 nan 0.000 0.452 192 L N 0.523 121.725 121.223 -0.035 0.000 2.083 192 L HA -0.184 4.193 4.340 0.060 0.000 0.209 192 L C 2.210 179.133 176.870 0.088 0.000 1.083 192 L CA 1.576 56.383 54.840 -0.054 0.000 0.752 192 L CB -0.634 41.395 42.059 -0.050 0.000 0.899 192 L HN 0.111 nan 8.230 nan 0.000 0.433 193 Y N 0.033 120.342 120.300 0.014 0.000 2.114 193 Y HA -0.261 4.325 4.550 0.060 0.000 0.284 193 Y C 2.436 178.357 175.900 0.035 0.000 1.143 193 Y CA 2.491 60.619 58.100 0.047 0.000 1.135 193 Y CB -0.740 37.772 38.460 0.086 0.000 0.980 193 Y HN 0.182 nan 8.280 nan 0.000 0.499 194 T N 0.063 114.701 114.554 0.139 0.000 2.720 194 T HA -0.272 4.114 4.350 0.060 0.000 0.268 194 T C 1.490 176.156 174.700 -0.056 0.000 1.037 194 T CA 1.775 63.890 62.100 0.024 0.000 1.144 194 T CB -0.839 68.090 68.868 0.101 0.000 0.864 194 T HN 0.603 nan 8.240 nan 0.000 0.444 195 Y N 1.620 121.845 120.300 -0.125 0.000 2.128 195 Y HA -0.134 4.452 4.550 0.060 0.000 0.284 195 Y C 2.030 177.868 175.900 -0.102 0.000 1.154 195 Y CA 1.111 59.126 58.100 -0.141 0.000 1.149 195 Y CB -0.445 37.859 38.460 -0.259 0.000 0.976 195 Y HN 0.164 nan 8.280 nan 0.000 0.505 196 I N 0.106 120.652 120.570 -0.040 0.000 2.179 196 I HA -0.346 3.860 4.170 0.060 0.000 0.242 196 I C 2.443 178.426 176.117 -0.223 0.000 1.088 196 I CA 1.425 62.681 61.300 -0.074 0.000 1.357 196 I CB -0.573 37.447 38.000 0.033 0.000 1.051 196 I HN 0.331 nan 8.210 nan 0.000 0.409 197 Q N 0.416 120.012 119.800 -0.340 0.000 2.124 197 Q HA -0.223 4.153 4.340 0.060 0.000 0.202 197 Q C 1.978 177.853 176.000 -0.209 0.000 0.977 197 Q CA 1.419 57.008 55.803 -0.357 0.000 0.850 197 Q CB -0.677 27.757 28.738 -0.507 0.000 0.901 197 Q HN 0.595 nan 8.270 nan 0.000 0.429 198 N N 0.604 119.178 118.700 -0.210 0.000 2.142 198 N HA -0.160 4.616 4.740 0.060 0.000 0.186 198 N C 1.446 176.852 175.510 -0.174 0.000 1.023 198 N CA 0.814 53.767 53.050 -0.161 0.000 0.852 198 N CB 0.279 38.665 38.487 -0.169 0.000 0.998 198 N HN 0.134 nan 8.380 nan 0.000 0.424 199 E N 1.189 121.216 120.200 -0.289 0.000 2.058 199 E HA -0.149 4.238 4.350 0.060 0.000 0.194 199 E C 2.281 178.840 176.600 -0.069 0.000 0.997 199 E CA 0.725 56.993 56.400 -0.219 0.000 0.801 199 E CB -0.410 29.124 29.700 -0.277 0.000 0.746 199 E HN 0.464 nan 8.360 nan 0.000 0.450 200 L N 1.240 122.433 121.223 -0.049 0.000 2.083 200 L HA -0.163 4.213 4.340 0.060 0.000 0.209 200 L C 2.478 179.388 176.870 0.068 0.000 1.083 200 L CA 1.034 55.899 54.840 0.041 0.000 0.752 200 L CB -0.534 41.542 42.059 0.029 0.000 0.899 200 L HN 0.181 nan 8.230 nan 0.000 0.433 201 N N 0.255 118.976 118.700 0.036 0.000 2.188 201 N HA -0.195 4.581 4.740 0.060 0.000 0.184 201 N C 1.588 177.148 175.510 0.082 0.000 1.018 201 N CA 1.236 54.339 53.050 0.088 0.000 0.858 201 N CB 0.197 38.726 38.487 0.069 0.000 0.989 201 N HN 0.490 nan 8.380 nan 0.000 0.426 202 E N 0.608 120.831 120.200 0.039 0.000 2.170 202 E HA -0.076 4.310 4.350 0.060 0.000 0.191 202 E C 2.102 178.730 176.600 0.046 0.000 0.981 202 E CA 0.726 57.149 56.400 0.037 0.000 0.830 202 E CB 0.032 29.738 29.700 0.010 0.000 0.775 202 E HN 0.617 nan 8.360 nan 0.000 0.470 203 I N -1.033 119.567 120.570 0.051 0.000 2.876 203 I HA 0.002 4.208 4.170 0.060 0.000 0.264 203 I C 2.278 178.427 176.117 0.053 0.000 1.204 203 I CA 0.629 61.960 61.300 0.053 0.000 1.485 203 I CB -0.192 37.847 38.000 0.066 0.000 1.103 203 I HN -0.045 nan 8.210 nan 0.000 0.446 204 E N 2.351 122.598 120.200 0.079 0.000 2.113 204 E HA -0.346 4.040 4.350 0.060 0.000 0.210 204 E C 2.270 178.906 176.600 0.060 0.000 1.040 204 E CA 2.342 58.793 56.400 0.084 0.000 0.847 204 E CB -0.176 29.638 29.700 0.190 0.000 0.755 204 E HN 0.653 nan 8.360 nan 0.000 0.459 205 A N 0.962 123.825 122.820 0.072 0.000 1.958 205 A HA -0.225 4.131 4.320 0.060 0.000 0.221 205 A C 1.639 179.229 177.584 0.011 0.000 1.178 205 A CA 2.106 54.175 52.037 0.052 0.000 0.642 205 A CB -0.413 18.617 19.000 0.050 0.000 0.816 205 A HN 0.335 nan 8.150 nan 0.000 0.453 206 D N -0.964 119.433 120.400 -0.004 0.000 2.328 206 D HA 0.189 4.865 4.640 0.060 0.000 0.221 206 D C 0.451 176.701 176.300 -0.083 0.000 1.072 206 D CA 0.242 54.217 54.000 -0.043 0.000 0.850 206 D CB 0.011 40.793 40.800 -0.029 0.000 0.922 206 D HN 0.487 nan 8.370 nan 0.000 0.516 207 M N -0.121 119.440 119.600 -0.064 0.000 2.359 207 M HA 0.229 4.746 4.480 0.060 0.000 0.322 207 M C -0.034 176.221 176.300 -0.075 0.000 1.166 207 M CA -0.769 54.485 55.300 -0.077 0.000 1.067 207 M CB 1.128 33.681 32.600 -0.077 0.000 1.523 207 M HN -0.152 nan 8.290 nan 0.000 0.467 208 Y N 1.085 121.343 120.300 -0.070 0.000 2.652 208 Y HA -0.060 4.528 4.550 0.063 0.000 0.344 208 Y C 1.088 176.935 175.900 -0.089 0.000 1.254 208 Y CA 0.341 58.404 58.100 -0.062 0.000 1.480 208 Y CB 0.356 38.782 38.460 -0.055 0.000 1.345 208 Y HN 0.472 nan 8.280 nan 0.000 0.617 209 E N 3.050 123.334 120.200 0.140 0.000 2.392 209 E HA 0.136 4.522 4.350 0.060 0.000 0.256 209 E C -2.383 174.224 176.600 0.010 0.000 1.145 209 E CA -1.977 54.452 56.400 0.049 0.000 0.929 209 E CB 0.016 29.758 29.700 0.070 0.000 0.998 209 E HN 0.299 nan 8.360 nan 0.000 0.442 210 P HA -0.049 nan 4.420 nan 0.000 0.261 210 P C -0.344 176.856 177.300 -0.166 0.000 1.183 210 P CA 0.791 63.867 63.100 -0.039 0.000 0.761 210 P CB 0.295 32.023 31.700 0.047 0.000 0.785 211 R N 1.637 122.002 120.500 -0.225 0.000 3.878 211 R HA -0.210 4.166 4.340 0.060 0.000 0.330 211 R C 0.506 176.721 176.300 -0.141 0.000 1.186 211 R CA 0.469 56.418 56.100 -0.250 0.000 0.885 211 R CB -1.542 28.506 30.300 -0.419 0.000 1.377 211 R HN 0.580 nan 8.270 nan 0.000 0.523 212 Q N -0.968 118.764 119.800 -0.113 0.000 2.281 212 Q HA 0.308 4.684 4.340 0.060 0.000 0.215 212 Q C 0.690 176.431 176.000 -0.431 0.000 0.867 212 Q CA 0.810 56.545 55.803 -0.114 0.000 0.940 212 Q CB 1.200 29.975 28.738 0.063 0.000 1.111 212 Q HN 0.432 nan 8.270 nan 0.000 0.513 213 A N 2.115 124.581 122.820 -0.589 0.000 2.286 213 A HA 0.572 4.928 4.320 0.060 0.000 0.286 213 A C -2.239 175.028 177.584 -0.528 0.000 1.097 213 A CA -1.230 50.134 52.037 -1.122 0.000 0.821 213 A CB -0.079 18.517 19.000 -0.673 0.000 1.076 213 A HN -0.076 nan 8.150 nan 0.000 0.490 214 P HA 0.074 nan 4.420 nan 0.000 0.266 214 P C -0.495 176.739 177.300 -0.110 0.000 1.195 214 P CA 0.116 63.102 63.100 -0.189 0.000 0.768 214 P CB 0.123 31.739 31.700 -0.140 0.000 0.838 215 F N 2.651 122.505 119.950 -0.161 0.000 2.571 215 F HA 0.312 4.872 4.527 0.055 0.000 0.384 215 F C 1.519 177.230 175.800 -0.149 0.000 1.058 215 F CA 1.965 59.892 58.000 -0.122 0.000 1.200 215 F CB -0.453 38.502 39.000 -0.076 0.000 1.077 215 F HN 0.619 nan 8.300 nan 0.000 0.558 216 G N 4.702 113.138 108.800 -0.607 0.000 2.255 216 G HA2 -0.179 3.817 3.960 0.060 0.000 0.196 216 G HA3 -0.179 3.817 3.960 0.060 0.000 0.196 216 G C 0.261 174.809 174.900 -0.587 0.000 0.998 216 G CA -0.456 44.314 45.100 -0.549 0.000 0.656 216 G HN 0.662 nan 8.290 nan 0.000 0.490 217 R N 0.561 120.755 120.500 -0.510 0.000 2.668 217 R HA 0.748 5.124 4.340 0.060 0.000 0.279 217 R C 0.310 176.489 176.300 -0.201 0.000 0.976 217 R CA -0.000 55.805 56.100 -0.492 0.000 0.978 217 R CB 1.670 31.762 30.300 -0.346 0.000 1.133 217 R HN 0.420 nan 8.270 nan 0.000 0.484 218 A N 1.863 124.644 122.820 -0.064 0.000 2.363 218 A HA 0.260 4.616 4.320 0.060 0.000 0.270 218 A C -0.515 176.921 177.584 -0.248 0.000 1.121 218 A CA -0.445 51.399 52.037 -0.322 0.000 0.800 218 A CB 0.233 18.714 19.000 -0.865 0.000 1.052 218 A HN 0.782 nan 8.150 nan 0.000 0.493 219 D N 0.902 121.146 120.400 -0.261 0.000 2.650 219 D HA 0.318 4.994 4.640 0.060 0.000 0.255 219 D C 0.583 176.687 176.300 -0.327 0.000 1.135 219 D CA -0.669 53.234 54.000 -0.162 0.000 1.099 219 D CB 0.433 41.203 40.800 -0.050 0.000 1.273 219 D HN 0.323 nan 8.370 nan 0.000 0.628 220 K N -0.643 119.527 120.400 -0.383 0.000 2.152 220 K HA -0.109 4.247 4.320 0.060 0.000 0.206 220 K C 1.884 177.755 176.600 -1.215 0.000 1.048 220 K CA 1.510 57.339 56.287 -0.764 0.000 0.933 220 K CB -0.354 31.653 32.500 -0.820 0.000 0.721 220 K HN 0.477 nan 8.250 nan 0.000 0.447 221 A N 1.317 123.679 122.820 -0.765 0.000 1.969 221 A HA -0.067 4.289 4.320 0.060 0.000 0.218 221 A C 2.321 179.876 177.584 -0.048 0.000 1.169 221 A CA 1.651 53.515 52.037 -0.289 0.000 0.635 221 A CB -0.485 18.634 19.000 0.197 0.000 0.810 221 A HN 0.327 nan 8.150 nan 0.000 0.445 222 A N 0.197 122.931 122.820 -0.143 0.000 1.930 222 A HA -0.169 4.187 4.320 0.060 0.000 0.217 222 A C 2.062 179.726 177.584 0.133 0.000 1.175 222 A CA 1.631 53.650 52.037 -0.030 0.000 0.627 222 A CB -0.579 18.141 19.000 -0.466 0.000 0.815 222 A HN 0.589 nan 8.150 nan 0.000 0.443 223 N N -0.577 118.068 118.700 -0.091 0.000 2.106 223 N HA -0.171 4.605 4.740 0.060 0.000 0.188 223 N C 1.662 177.352 175.510 0.299 0.000 1.029 223 N CA 1.703 54.835 53.050 0.136 0.000 0.848 223 N CB -0.330 38.132 38.487 -0.042 0.000 1.007 223 N HN 0.616 nan 8.380 nan 0.000 0.423 224 W N 1.170 122.619 121.300 0.250 0.000 2.358 224 W HA -0.065 4.631 4.660 0.059 0.000 0.303 224 W C 2.259 178.931 176.519 0.255 0.000 1.208 224 W CA -0.045 57.498 57.345 0.330 0.000 1.274 224 W CB -1.359 28.324 29.460 0.371 0.000 1.138 224 W HN 0.134 nan 8.180 nan 0.000 0.515 225 L N 0.404 121.898 121.223 0.451 0.000 2.046 225 L HA -0.177 4.200 4.340 0.060 0.000 0.208 225 L C 2.391 179.337 176.870 0.127 0.000 1.077 225 L CA 1.614 56.612 54.840 0.264 0.000 0.747 225 L CB -1.433 40.752 42.059 0.210 0.000 0.896 225 L HN -0.067 nan 8.230 nan 0.000 0.432 226 L N -0.510 120.855 121.223 0.236 0.000 2.046 226 L HA -0.169 4.207 4.340 0.060 0.000 0.208 226 L C 2.650 179.493 176.870 -0.046 0.000 1.077 226 L CA 1.649 56.534 54.840 0.076 0.000 0.747 226 L CB -0.620 41.619 42.059 0.300 0.000 0.896 226 L HN 0.223 nan 8.230 nan 0.000 0.432 227 R N -0.448 120.052 120.500 0.000 0.000 2.081 227 R HA -0.110 4.266 4.340 0.060 0.000 0.235 227 R C 2.258 178.514 176.300 -0.073 0.000 1.131 227 R CA 1.272 57.252 56.100 -0.200 0.000 0.960 227 R CB -0.731 29.346 30.300 -0.371 0.000 0.856 227 R HN 0.532 nan 8.270 nan 0.000 0.436 228 A N 1.359 124.266 122.820 0.145 0.000 1.940 228 A HA -0.215 4.141 4.320 0.060 0.000 0.219 228 A C 2.159 179.856 177.584 0.189 0.000 1.176 228 A CA 1.486 53.699 52.037 0.294 0.000 0.631 228 A CB -0.507 18.669 19.000 0.293 0.000 0.814 228 A HN 0.257 nan 8.150 nan 0.000 0.446 229 R N -0.531 119.983 120.500 0.024 0.000 2.075 229 R HA -0.040 4.336 4.340 0.060 0.000 0.232 229 R C 1.978 178.302 176.300 0.040 0.000 1.126 229 R CA 1.437 57.500 56.100 -0.061 0.000 0.963 229 R CB -0.379 29.699 30.300 -0.370 0.000 0.858 229 R HN 0.497 nan 8.270 nan 0.000 0.435 230 L N -0.221 121.002 121.223 0.001 0.000 2.046 230 L HA -0.201 4.175 4.340 0.060 0.000 0.208 230 L C 2.228 179.250 176.870 0.254 0.000 1.077 230 L CA 1.342 56.291 54.840 0.181 0.000 0.747 230 L CB -0.497 41.486 42.059 -0.127 0.000 0.896 230 L HN 0.202 nan 8.230 nan 0.000 0.432 231 Y N -0.927 119.504 120.300 0.218 0.000 2.181 231 Y HA -0.260 4.325 4.550 0.060 0.000 0.288 231 Y C 2.278 178.214 175.900 0.060 0.000 1.146 231 Y CA 1.160 59.366 58.100 0.177 0.000 1.164 231 Y CB -0.586 37.956 38.460 0.136 0.000 0.982 231 Y HN 0.057 nan 8.280 nan 0.000 0.515 232 L N 0.356 121.736 121.223 0.262 0.000 2.131 232 L HA -0.185 4.191 4.340 0.060 0.000 0.210 232 L C 1.389 178.297 176.870 0.064 0.000 1.092 232 L CA 1.871 56.848 54.840 0.229 0.000 0.759 232 L CB -0.476 41.751 42.059 0.280 0.000 0.903 232 L HN 0.194 nan 8.230 nan 0.000 0.435 233 N N -0.862 117.828 118.700 -0.016 0.000 2.230 233 N HA 0.150 4.926 4.740 0.060 0.000 0.202 233 N C 1.629 176.815 175.510 -0.541 0.000 1.119 233 N CA 0.697 53.553 53.050 -0.323 0.000 0.851 233 N CB 0.393 38.618 38.487 -0.436 0.000 0.990 233 N HN 0.401 nan 8.380 nan 0.000 0.497 234 A N 1.053 123.723 122.820 -0.250 0.000 1.917 234 A HA -0.116 4.240 4.320 0.060 0.000 0.219 234 A C 2.308 179.654 177.584 -0.396 0.000 1.182 234 A CA 2.071 53.896 52.037 -0.354 0.000 0.633 234 A CB -1.101 17.788 19.000 -0.184 0.000 0.819 234 A HN 0.327 nan 8.150 nan 0.000 0.448 235 G N -0.892 107.698 108.800 -0.350 0.000 2.432 235 G HA2 -0.092 3.904 3.960 0.060 0.000 0.219 235 G HA3 -0.092 3.904 3.960 0.060 0.000 0.219 235 G C 1.471 176.246 174.900 -0.208 0.000 1.135 235 G CA 1.258 46.206 45.100 -0.253 0.000 0.767 235 G HN 0.355 nan 8.290 nan 0.000 0.550 236 V N -0.109 119.625 119.914 -0.300 0.000 2.323 236 V HA -0.098 4.058 4.120 0.060 0.000 0.244 236 V C 2.370 178.406 176.094 -0.097 0.000 1.041 236 V CA 1.262 63.421 62.300 -0.235 0.000 1.025 236 V CB -0.621 30.983 31.823 -0.366 0.000 0.656 236 V HN 0.435 nan 8.190 nan 0.000 0.451 237 Y N 0.932 121.194 120.300 -0.064 0.000 2.420 237 Y HA -0.007 4.579 4.550 0.059 0.000 0.292 237 Y C 2.614 178.437 175.900 -0.128 0.000 1.119 237 Y CA 1.055 59.118 58.100 -0.061 0.000 1.229 237 Y CB -1.131 37.327 38.460 -0.002 0.000 1.026 237 Y HN 0.490 nan 8.280 nan 0.000 0.554 238 T N -5.731 108.758 114.554 -0.109 0.000 2.955 238 T HA 0.456 4.842 4.350 0.060 0.000 0.251 238 T C 1.788 176.437 174.700 -0.085 0.000 1.002 238 T CA 0.574 62.594 62.100 -0.134 0.000 0.970 238 T CB 0.215 68.907 68.868 -0.293 0.000 1.091 238 T HN 0.343 nan 8.240 nan 0.000 0.495 239 G N 0.770 109.514 108.800 -0.094 0.000 2.175 239 G HA2 -0.184 3.812 3.960 0.060 0.000 0.244 239 G HA3 -0.184 3.812 3.960 0.060 0.000 0.244 239 G C -0.125 174.730 174.900 -0.073 0.000 0.982 239 G CA 0.172 45.236 45.100 -0.060 0.000 0.641 239 G HN 0.793 nan 8.290 nan 0.000 0.527 240 Q N 1.560 121.292 119.800 -0.113 0.000 2.310 240 Q HA 0.553 4.929 4.340 0.060 0.000 0.270 240 Q C 0.464 176.368 176.000 -0.160 0.000 1.025 240 Q CA 0.335 56.076 55.803 -0.102 0.000 0.772 240 Q CB 1.493 30.187 28.738 -0.074 0.000 1.253 240 Q HN 0.553 nan 8.270 nan 0.000 0.450 241 T N 0.045 114.499 114.554 -0.168 0.000 2.868 241 T HA 0.340 4.726 4.350 0.060 0.000 0.292 241 T C 0.104 174.657 174.700 -0.245 0.000 1.028 241 T CA -0.408 61.499 62.100 -0.321 0.000 1.059 241 T CB 0.918 69.559 68.868 -0.378 0.000 0.991 241 T HN 0.436 nan 8.240 nan 0.000 0.531 242 D N 0.426 120.627 120.400 -0.332 0.000 3.100 242 D HA 0.184 4.860 4.640 0.060 0.000 0.350 242 D C -0.093 176.150 176.300 -0.094 0.000 1.310 242 D CA -0.459 53.480 54.000 -0.100 0.000 0.741 242 D CB -0.192 40.684 40.800 0.126 0.000 1.248 242 D HN 0.565 nan 8.370 nan 0.000 0.527 243 Y N 0.583 120.918 120.300 0.058 0.000 2.333 243 Y HA -0.032 4.554 4.550 0.060 0.000 0.290 243 Y C 2.423 178.343 175.900 0.033 0.000 1.144 243 Y CA 1.223 59.360 58.100 0.061 0.000 1.228 243 Y CB -0.408 38.079 38.460 0.045 0.000 0.985 243 Y HN 0.295 nan 8.280 nan 0.000 0.542 244 A N 0.080 122.972 122.820 0.121 0.000 1.902 244 A HA -0.161 4.195 4.320 0.060 0.000 0.217 244 A C 2.300 179.869 177.584 -0.025 0.000 1.181 244 A CA 1.508 53.571 52.037 0.043 0.000 0.623 244 A CB -0.323 18.683 19.000 0.010 0.000 0.818 244 A HN 0.129 nan 8.150 nan 0.000 0.443 245 K N -0.173 120.145 120.400 -0.135 0.000 2.155 245 K HA 0.047 4.403 4.320 0.060 0.000 0.203 245 K C 2.249 178.783 176.600 -0.110 0.000 1.052 245 K CA 1.163 57.238 56.287 -0.353 0.000 0.948 245 K CB -0.726 31.074 32.500 -1.166 0.000 0.728 245 K HN 0.441 nan 8.250 nan 0.000 0.448 246 A N 1.423 124.290 122.820 0.079 0.000 1.883 246 A HA -0.230 4.126 4.320 0.060 0.000 0.217 246 A C 2.179 179.893 177.584 0.217 0.000 1.186 246 A CA 1.980 54.182 52.037 0.275 0.000 0.624 246 A CB -0.465 18.740 19.000 0.341 0.000 0.822 246 A HN 0.481 nan 8.150 nan 0.000 0.444 247 E N -0.371 119.917 120.200 0.147 0.000 2.077 247 E HA -0.244 4.142 4.350 0.060 0.000 0.193 247 E C 2.023 178.640 176.600 0.029 0.000 0.989 247 E CA 1.282 57.736 56.400 0.090 0.000 0.800 247 E CB -0.192 29.547 29.700 0.066 0.000 0.746 247 E HN 0.743 nan 8.360 nan 0.000 0.452 248 E N -0.594 119.597 120.200 -0.013 0.000 2.033 248 E HA -0.236 4.150 4.350 0.060 0.000 0.199 248 E C 1.884 178.348 176.600 -0.227 0.000 1.011 248 E CA 1.628 57.940 56.400 -0.147 0.000 0.815 248 E CB -0.192 29.381 29.700 -0.212 0.000 0.755 248 E HN 0.404 nan 8.360 nan 0.000 0.451 249 Y N -0.086 120.189 120.300 -0.043 0.000 2.263 249 Y HA -0.080 4.506 4.550 0.059 0.000 0.292 249 Y C 2.281 178.200 175.900 0.032 0.000 1.130 249 Y CA 0.924 59.020 58.100 -0.007 0.000 1.179 249 Y CB -0.303 38.253 38.460 0.159 0.000 0.998 249 Y HN 0.174 nan 8.280 nan 0.000 0.532 250 A N -0.678 122.253 122.820 0.185 0.000 1.940 250 A HA -0.201 4.156 4.320 0.060 0.000 0.219 250 A C 2.378 179.965 177.584 0.004 0.000 1.176 250 A CA 2.091 54.197 52.037 0.114 0.000 0.631 250 A CB -0.925 18.136 19.000 0.101 0.000 0.814 250 A HN 0.385 nan 8.150 nan 0.000 0.446 251 S N -0.286 115.385 115.700 -0.048 0.000 2.383 251 S HA -0.129 4.377 4.470 0.060 0.000 0.227 251 S C 1.907 176.425 174.600 -0.137 0.000 1.026 251 S CA 1.546 59.684 58.200 -0.104 0.000 0.981 251 S CB -0.203 62.929 63.200 -0.112 0.000 0.818 251 S HN 0.652 nan 8.310 nan 0.000 0.472 252 K N 0.837 121.096 120.400 -0.235 0.000 2.057 252 K HA -0.063 4.294 4.320 0.060 0.000 0.207 252 K C 2.041 178.590 176.600 -0.086 0.000 1.049 252 K CA 1.293 57.329 56.287 -0.419 0.000 0.931 252 K CB -0.452 31.451 32.500 -0.994 0.000 0.714 252 K HN 0.163 nan 8.250 nan 0.000 0.440 253 V N 1.912 121.922 119.914 0.162 0.000 2.261 253 V HA -0.253 3.903 4.120 0.060 0.000 0.246 253 V C 2.189 178.412 176.094 0.214 0.000 1.047 253 V CA 1.752 64.272 62.300 0.366 0.000 1.015 253 V CB -0.468 31.534 31.823 0.297 0.000 0.642 253 V HN 0.280 nan 8.190 nan 0.000 0.446 254 I N 1.007 121.598 120.570 0.036 0.000 2.423 254 I HA -0.167 4.039 4.170 0.060 0.000 0.254 254 I C 2.371 178.513 176.117 0.043 0.000 1.151 254 I CA 1.620 62.888 61.300 -0.053 0.000 1.421 254 I CB -0.729 37.102 38.000 -0.280 0.000 1.079 254 I HN 0.430 nan 8.210 nan 0.000 0.431 255 G N 0.300 109.125 108.800 0.041 0.000 2.712 255 G HA2 -0.074 3.922 3.960 0.060 0.000 0.212 255 G HA3 -0.074 3.922 3.960 0.060 0.000 0.212 255 G C 0.957 175.930 174.900 0.121 0.000 1.142 255 G CA 0.496 45.626 45.100 0.049 0.000 0.789 255 G HN 0.484 nan 8.290 nan 0.000 0.535 256 S N -0.089 115.745 115.700 0.224 0.000 2.625 256 S HA 0.518 5.024 4.470 0.060 0.000 0.258 256 S C 1.867 176.572 174.600 0.174 0.000 1.256 256 S CA 0.323 58.691 58.200 0.281 0.000 0.983 256 S CB 1.089 64.576 63.200 0.478 0.000 1.032 256 S HN 0.424 nan 8.310 nan 0.000 0.572 257 A N -0.901 121.965 122.820 0.077 0.000 2.119 257 A HA 0.178 4.534 4.320 0.060 0.000 0.217 257 A C 0.404 177.968 177.584 -0.034 0.000 1.153 257 A CA 0.372 52.394 52.037 -0.026 0.000 0.692 257 A CB -1.037 17.886 19.000 -0.127 0.000 0.799 257 A HN 0.707 nan 8.150 nan 0.000 0.458 258 Y N 0.905 121.274 120.300 0.115 0.000 2.702 258 Y HA 0.243 4.827 4.550 0.057 0.000 0.336 258 Y C 0.740 176.715 175.900 0.124 0.000 1.235 258 Y CA 0.661 58.832 58.100 0.119 0.000 1.492 258 Y CB 0.528 39.075 38.460 0.145 0.000 1.308 258 Y HN 0.083 nan 8.280 nan 0.000 0.589 259 K N 2.667 123.238 120.400 0.285 0.000 2.482 259 K HA 0.461 4.817 4.320 0.060 0.000 0.257 259 K C -1.154 175.561 176.600 0.191 0.000 0.969 259 K CA -0.966 55.447 56.287 0.209 0.000 0.842 259 K CB 2.128 34.704 32.500 0.128 0.000 1.359 259 K HN 0.532 nan 8.250 nan 0.000 0.441 260 L N 1.073 122.390 121.223 0.157 0.000 2.380 260 L HA 0.203 4.579 4.340 0.060 0.000 0.273 260 L C 0.781 177.684 176.870 0.056 0.000 1.138 260 L CA -0.685 54.217 54.840 0.103 0.000 0.832 260 L CB 0.888 42.979 42.059 0.053 0.000 1.124 260 L HN 0.576 nan 8.230 nan 0.000 0.454 261 C N 2.564 121.882 119.300 0.029 0.000 2.662 261 C HA 0.060 4.556 4.460 0.060 0.000 0.420 261 C C 2.000 176.993 174.990 0.006 0.000 1.314 261 C CA 0.071 59.087 59.018 -0.003 0.000 1.963 261 C CB 0.325 28.029 27.740 -0.059 0.000 2.686 261 C HN 0.993 nan 8.230 nan 0.000 0.609 262 T N 1.079 115.636 114.554 0.004 0.000 3.085 262 T HA 0.006 4.392 4.350 0.060 0.000 0.263 262 T C 0.491 175.203 174.700 0.020 0.000 1.127 262 T CA 0.614 62.720 62.100 0.010 0.000 1.103 262 T CB -0.269 68.602 68.868 0.004 0.000 0.921 262 T HN 0.745 nan 8.240 nan 0.000 0.510 263 N N 0.100 118.811 118.700 0.018 0.000 2.531 263 N HA 0.173 4.950 4.740 0.060 0.000 0.268 263 N C -0.068 175.476 175.510 0.056 0.000 1.023 263 N CA -0.739 52.336 53.050 0.042 0.000 0.896 263 N CB 1.220 39.718 38.487 0.019 0.000 1.233 263 N HN 0.164 nan 8.380 nan 0.000 0.512 264 Y N 3.668 123.954 120.300 -0.023 0.000 2.102 264 Y HA -0.339 4.248 4.550 0.061 0.000 0.280 264 Y C 2.345 178.248 175.900 0.004 0.000 1.178 264 Y CA 2.925 61.018 58.100 -0.011 0.000 1.146 264 Y CB -0.108 38.376 38.460 0.041 0.000 0.968 264 Y HN 0.657 nan 8.280 nan 0.000 0.504 265 S N -0.303 115.518 115.700 0.200 0.000 2.387 265 S HA -0.285 4.221 4.470 0.060 0.000 0.230 265 S C 1.688 176.270 174.600 -0.030 0.000 1.035 265 S CA 1.642 59.923 58.200 0.134 0.000 1.014 265 S CB -0.745 62.544 63.200 0.148 0.000 0.836 265 S HN 0.709 nan 8.310 nan 0.000 0.466 266 E N 1.079 121.232 120.200 -0.080 0.000 2.333 266 E HA -0.009 4.377 4.350 0.060 0.000 0.198 266 E C 1.812 178.260 176.600 -0.254 0.000 1.007 266 E CA 0.923 57.255 56.400 -0.113 0.000 0.845 266 E CB -0.424 29.229 29.700 -0.078 0.000 0.766 266 E HN 0.577 nan 8.360 nan 0.000 0.507 267 L N -0.445 120.456 121.223 -0.537 0.000 2.275 267 L HA -0.097 4.279 4.340 0.060 0.000 0.215 267 L C 0.774 177.011 176.870 -1.055 0.000 1.119 267 L CA 0.696 54.995 54.840 -0.902 0.000 0.790 267 L CB 0.080 41.262 42.059 -1.461 0.000 0.919 267 L HN 0.119 nan 8.230 nan 0.000 0.443 268 F N -1.137 118.634 119.950 -0.298 0.000 2.855 268 F HA 0.377 4.921 4.527 0.029 0.000 0.317 268 F C 0.293 176.055 175.800 -0.063 0.000 1.169 268 F CA -0.274 57.535 58.000 -0.319 0.000 1.299 268 F CB -0.274 38.252 39.000 -0.791 0.000 0.962 268 F HN -0.124 nan 8.300 nan 0.000 0.506 269 M N -0.624 119.011 119.600 0.060 0.000 2.705 269 M HA 0.548 5.064 4.480 0.060 0.000 0.311 269 M C 1.460 177.822 176.300 0.102 0.000 1.214 269 M CA -0.688 54.676 55.300 0.106 0.000 0.920 269 M CB 1.754 34.399 32.600 0.076 0.000 1.687 269 M HN 0.094 nan 8.290 nan 0.000 0.481 270 A N 0.559 123.440 122.820 0.102 0.000 2.042 270 A HA -0.176 4.180 4.320 0.060 0.000 0.222 270 A C 1.030 178.653 177.584 0.065 0.000 1.167 270 A CA 2.208 54.291 52.037 0.078 0.000 0.649 270 A CB -0.796 18.236 19.000 0.053 0.000 0.809 270 A HN 0.895 nan 8.150 nan 0.000 0.457 271 D N -0.618 119.812 120.400 0.050 0.000 2.615 271 D HA 0.001 4.677 4.640 0.060 0.000 0.236 271 D C 0.256 176.558 176.300 0.003 0.000 1.233 271 D CA 0.107 54.121 54.000 0.024 0.000 0.829 271 D CB -1.040 39.768 40.800 0.013 0.000 1.024 271 D HN 0.476 nan 8.370 nan 0.000 0.490 272 N N 0.868 119.584 118.700 0.027 0.000 2.571 272 N HA -0.146 4.630 4.740 0.060 0.000 0.189 272 N C 0.218 175.749 175.510 0.035 0.000 1.154 272 N CA 0.501 53.559 53.050 0.012 0.000 0.907 272 N CB -0.250 38.247 38.487 0.017 0.000 0.977 272 N HN 0.242 nan 8.380 nan 0.000 0.449 273 D N -1.360 119.055 120.400 0.026 0.000 2.501 273 D HA 0.118 4.795 4.640 0.060 0.000 0.224 273 D C 0.465 176.623 176.300 -0.237 0.000 1.202 273 D CA -0.198 53.771 54.000 -0.052 0.000 0.829 273 D CB -0.049 40.915 40.800 0.274 0.000 1.023 273 D HN 0.380 nan 8.370 nan 0.000 0.499 274 E N -0.920 119.170 120.200 -0.183 0.000 2.633 274 E HA 0.040 4.426 4.350 0.060 0.000 0.214 274 E C -0.252 176.263 176.600 -0.140 0.000 0.898 274 E CA -0.255 56.052 56.400 -0.154 0.000 1.422 274 E CB 0.391 30.046 29.700 -0.075 0.000 1.398 274 E HN -0.023 nan 8.360 nan 0.000 0.752 275 N N 1.952 120.576 118.700 -0.127 0.000 2.439 275 N HA -0.024 4.753 4.740 0.060 0.000 0.243 275 N C 0.672 176.110 175.510 -0.120 0.000 1.088 275 N CA 0.219 53.210 53.050 -0.098 0.000 0.940 275 N CB 1.125 39.572 38.487 -0.067 0.000 1.180 275 N HN -0.074 nan 8.380 nan 0.000 0.505 276 E N 3.624 123.756 120.200 -0.112 0.000 2.114 276 E HA -0.291 4.096 4.350 0.060 0.000 0.199 276 E C 1.127 177.686 176.600 -0.068 0.000 1.008 276 E CA 1.563 57.901 56.400 -0.104 0.000 0.810 276 E CB -0.249 29.404 29.700 -0.079 0.000 0.739 276 E HN 0.710 nan 8.360 nan 0.000 0.456 277 N N -0.619 118.049 118.700 -0.054 0.000 2.192 277 N HA -0.150 4.626 4.740 0.060 0.000 0.188 277 N C 1.318 176.805 175.510 -0.039 0.000 1.013 277 N CA 1.816 54.844 53.050 -0.036 0.000 0.863 277 N CB -0.345 38.122 38.487 -0.034 0.000 0.990 277 N HN 0.290 nan 8.380 nan 0.000 0.430 278 A N -0.345 122.438 122.820 -0.062 0.000 1.924 278 A HA 0.162 4.518 4.320 0.060 0.000 0.211 278 A C 2.177 179.753 177.584 -0.012 0.000 1.198 278 A CA 0.500 52.494 52.037 -0.071 0.000 0.657 278 A CB -0.283 18.654 19.000 -0.105 0.000 0.852 278 A HN 0.278 nan 8.150 nan 0.000 0.454 279 M N 0.617 120.182 119.600 -0.058 0.000 2.202 279 M HA -0.255 4.261 4.480 0.060 0.000 0.262 279 M C 2.352 178.729 176.300 0.128 0.000 1.063 279 M CA 1.891 57.160 55.300 -0.052 0.000 1.097 279 M CB -0.484 31.884 32.600 -0.385 0.000 1.382 279 M HN 0.715 nan 8.290 nan 0.000 0.413 280 Q N 0.377 120.224 119.800 0.078 0.000 2.291 280 Q HA -0.221 4.155 4.340 0.060 0.000 0.206 280 Q C 1.573 177.770 176.000 0.329 0.000 0.976 280 Q CA 1.741 57.629 55.803 0.142 0.000 0.875 280 Q CB -0.314 28.464 28.738 0.068 0.000 0.927 280 Q HN 0.660 nan 8.270 nan 0.000 0.450 281 E N 0.680 121.031 120.200 0.252 0.000 2.389 281 E HA 0.137 4.523 4.350 0.060 0.000 0.199 281 E C 0.064 176.763 176.600 0.166 0.000 0.978 281 E CA -0.251 56.284 56.400 0.226 0.000 0.912 281 E CB 0.451 30.212 29.700 0.102 0.000 0.907 281 E HN 0.391 nan 8.360 nan 0.000 0.494 282 I N 2.774 123.479 120.570 0.225 0.000 2.357 282 I HA 0.033 4.239 4.170 0.060 0.000 0.300 282 I C 1.057 177.268 176.117 0.158 0.000 1.159 282 I CA -0.051 61.370 61.300 0.202 0.000 1.339 282 I CB 0.447 38.626 38.000 0.298 0.000 1.458 282 I HN 0.196 nan 8.210 nan 0.000 0.577 283 I N 5.064 125.567 120.570 -0.112 0.000 2.315 283 I HA -0.147 4.059 4.170 0.060 0.000 0.248 283 I C 0.636 176.706 176.117 -0.078 0.000 1.117 283 I CA 1.301 62.410 61.300 -0.318 0.000 1.404 283 I CB 0.062 37.827 38.000 -0.391 0.000 1.071 283 I HN 0.432 nan 8.210 nan 0.000 0.419 284 L N 2.756 123.968 121.223 -0.017 0.000 2.529 284 L HA 0.511 4.887 4.340 0.060 0.000 0.260 284 L C -2.951 173.874 176.870 -0.075 0.000 0.997 284 L CA -1.806 52.952 54.840 -0.137 0.000 0.885 284 L CB 1.528 43.367 42.059 -0.366 0.000 1.185 284 L HN -0.249 nan 8.230 nan 0.000 0.442 285 P HA 0.415 nan 4.420 nan 0.000 0.296 285 P C -0.691 176.523 177.300 -0.144 0.000 1.301 285 P CA -0.460 62.525 63.100 -0.192 0.000 0.862 285 P CB 2.060 33.466 31.700 -0.490 0.000 1.046 286 I N 3.890 124.454 120.570 -0.011 0.000 2.291 286 I HA 0.221 4.427 4.170 0.060 0.000 0.290 286 I C 1.010 177.114 176.117 -0.021 0.000 1.050 286 I CA -0.806 60.499 61.300 0.009 0.000 1.245 286 I CB 0.468 38.506 38.000 0.064 0.000 1.405 286 I HN 0.093 nan 8.210 nan 0.000 0.478 287 R N 6.124 126.593 120.500 -0.052 0.000 2.570 287 R HA 0.200 4.576 4.340 0.060 0.000 0.277 287 R C -0.353 175.947 176.300 -0.001 0.000 1.039 287 R CA 0.056 56.142 56.100 -0.023 0.000 1.065 287 R CB 0.276 30.550 30.300 -0.042 0.000 0.964 287 R HN 0.542 nan 8.270 nan 0.000 0.428 288 Q N 1.539 121.352 119.800 0.021 0.000 2.289 288 Q HA 0.323 4.699 4.340 0.060 0.000 0.270 288 Q C -1.376 174.642 176.000 0.032 0.000 1.038 288 Q CA -0.665 55.146 55.803 0.013 0.000 0.812 288 Q CB 3.199 31.936 28.738 -0.001 0.000 1.300 288 Q HN 0.460 nan 8.270 nan 0.000 0.427 289 D N -0.268 120.148 120.400 0.027 0.000 2.936 289 D HA 0.412 5.088 4.640 0.060 0.000 0.238 289 D C 0.955 177.285 176.300 0.050 0.000 1.248 289 D CA -0.168 53.858 54.000 0.043 0.000 0.903 289 D CB 1.568 42.392 40.800 0.041 0.000 1.544 289 D HN 0.543 nan 8.370 nan 0.000 0.543 290 G N 1.722 110.570 108.800 0.080 0.000 2.672 290 G HA2 -0.301 3.695 3.960 0.060 0.000 0.218 290 G HA3 -0.301 3.695 3.960 0.060 0.000 0.218 290 G C 1.570 176.529 174.900 0.098 0.000 1.238 290 G CA 1.865 47.035 45.100 0.118 0.000 0.791 290 G HN 0.794 nan 8.290 nan 0.000 0.606 291 V N -1.414 118.585 119.914 0.142 0.000 2.913 291 V HA 0.069 4.225 4.120 0.060 0.000 0.260 291 V C 2.207 178.341 176.094 0.067 0.000 1.098 291 V CA 2.399 64.787 62.300 0.147 0.000 1.121 291 V CB -0.452 31.464 31.823 0.155 0.000 0.714 291 V HN 0.442 nan 8.190 nan 0.000 0.487 292 K N 0.589 121.010 120.400 0.034 0.000 2.216 292 K HA 0.127 4.483 4.320 0.060 0.000 0.207 292 K C 2.258 178.842 176.600 -0.026 0.000 1.041 292 K CA 1.210 57.500 56.287 0.004 0.000 0.966 292 K CB -0.486 32.018 32.500 0.007 0.000 0.955 292 K HN 0.394 nan 8.250 nan 0.000 0.468 293 T N 0.960 115.499 114.554 -0.025 0.000 2.821 293 T HA -0.024 4.362 4.350 0.060 0.000 0.267 293 T C 0.595 175.245 174.700 -0.085 0.000 1.046 293 T CA 0.698 62.776 62.100 -0.036 0.000 1.139 293 T CB -0.173 68.681 68.868 -0.023 0.000 0.871 293 T HN 0.221 nan 8.240 nan 0.000 0.454 294 R N 0.200 120.598 120.500 -0.170 0.000 3.910 294 R HA -0.235 4.141 4.340 0.060 0.000 0.415 294 R C 0.904 176.725 176.300 -0.798 0.000 0.241 294 R CA 1.220 56.969 56.100 -0.584 0.000 1.327 294 R CB -1.432 28.545 30.300 -0.538 0.000 1.012 294 R HN 0.274 nan 8.270 nan 0.000 0.557 295 N N 0.135 118.176 118.700 -1.098 0.000 2.461 295 N HA 0.046 4.822 4.740 0.060 0.000 0.188 295 N C 0.268 175.509 175.510 -0.449 0.000 1.134 295 N CA 0.667 53.303 53.050 -0.690 0.000 0.878 295 N CB 0.206 38.290 38.487 -0.673 0.000 0.972 295 N HN 0.313 nan 8.380 nan 0.000 0.456 296 Y N -1.311 118.867 120.300 -0.203 0.000 2.625 296 Y HA 0.468 5.054 4.550 0.060 0.000 0.285 296 Y C 1.325 177.179 175.900 -0.077 0.000 1.168 296 Y CA -0.562 57.473 58.100 -0.110 0.000 1.250 296 Y CB 0.197 38.581 38.460 -0.127 0.000 1.130 296 Y HN -0.105 nan 8.280 nan 0.000 0.526 297 G N -0.807 108.008 108.800 0.024 0.000 2.613 297 G HA2 0.445 4.441 3.960 0.060 0.000 0.303 297 G HA3 0.445 4.441 3.960 0.060 0.000 0.303 297 G C 0.966 175.851 174.900 -0.026 0.000 1.312 297 G CA -0.205 44.895 45.100 -0.001 0.000 1.036 297 G HN 0.247 nan 8.290 nan 0.000 0.513 298 G N -0.516 108.229 108.800 -0.092 0.000 2.408 298 G HA2 -0.054 3.942 3.960 0.060 0.000 0.213 298 G HA3 -0.054 3.942 3.960 0.060 0.000 0.213 298 G C 2.068 176.784 174.900 -0.308 0.000 1.177 298 G CA 1.639 46.620 45.100 -0.198 0.000 0.802 298 G HN 0.979 nan 8.290 nan 0.000 0.533 299 S N 0.383 115.887 115.700 -0.327 0.000 2.442 299 S HA -0.097 4.409 4.470 0.060 0.000 0.236 299 S C 2.155 176.611 174.600 -0.240 0.000 1.007 299 S CA 1.888 59.887 58.200 -0.334 0.000 0.965 299 S CB -0.641 62.454 63.200 -0.175 0.000 0.773 299 S HN 0.232 nan 8.310 nan 0.000 0.504 300 T N 1.079 115.538 114.554 -0.159 0.000 2.708 300 T HA -0.099 4.287 4.350 0.060 0.000 0.266 300 T C 1.390 175.872 174.700 -0.363 0.000 1.037 300 T CA 1.629 63.628 62.100 -0.168 0.000 1.146 300 T CB -0.612 68.231 68.868 -0.041 0.000 0.865 300 T HN 0.574 nan 8.240 nan 0.000 0.435 301 Y N 1.615 121.690 120.300 -0.375 0.000 2.181 301 Y HA -0.064 4.522 4.550 0.059 0.000 0.288 301 Y C 2.007 177.644 175.900 -0.438 0.000 1.146 301 Y CA 1.114 58.989 58.100 -0.376 0.000 1.164 301 Y CB -0.455 37.930 38.460 -0.124 0.000 0.982 301 Y HN 0.139 nan 8.280 nan 0.000 0.515 302 L N -1.644 119.333 121.223 -0.410 0.000 2.093 302 L HA -0.176 4.200 4.340 0.060 0.000 0.208 302 L C 2.156 178.818 176.870 -0.346 0.000 1.085 302 L CA 0.931 55.433 54.840 -0.563 0.000 0.755 302 L CB -0.585 40.834 42.059 -1.068 0.000 0.904 302 L HN 0.100 nan 8.230 nan 0.000 0.435 303 V N -1.552 118.186 119.914 -0.294 0.000 2.374 303 V HA -0.175 3.982 4.120 0.060 0.000 0.241 303 V C 2.419 178.341 176.094 -0.287 0.000 1.034 303 V CA 1.285 63.486 62.300 -0.165 0.000 1.037 303 V CB 0.044 31.805 31.823 -0.103 0.000 0.682 303 V HN 0.483 nan 8.190 nan 0.000 0.463 304 C N 1.168 120.155 119.300 -0.522 0.000 2.435 304 C HA 0.023 4.520 4.460 0.060 0.000 0.279 304 C C 2.854 177.340 174.990 -0.841 0.000 1.321 304 C CA 0.626 59.186 59.018 -0.763 0.000 1.752 304 C CB -1.609 25.390 27.740 -1.235 0.000 1.959 304 C HN 0.672 nan 8.230 nan 0.000 0.500 305 G N 0.677 108.964 108.800 -0.855 0.000 2.443 305 G HA2 -0.138 3.859 3.960 0.060 0.000 0.219 305 G HA3 -0.138 3.859 3.960 0.060 0.000 0.219 305 G C 1.525 176.319 174.900 -0.176 0.000 1.131 305 G CA 1.641 46.459 45.100 -0.471 0.000 0.775 305 G HN 0.621 nan 8.290 nan 0.000 0.547 306 T N -2.223 112.268 114.554 -0.105 0.000 3.145 306 T HA 0.439 4.825 4.350 0.060 0.000 0.255 306 T C 0.735 175.557 174.700 0.203 0.000 1.039 306 T CA -0.516 61.681 62.100 0.162 0.000 0.928 306 T CB 0.504 69.493 68.868 0.203 0.000 1.029 306 T HN -0.045 nan 8.240 nan 0.000 0.554 307 R N 0.394 120.868 120.500 -0.044 0.000 2.892 307 R HA 0.844 5.221 4.340 0.060 0.000 0.265 307 R C -1.347 174.784 176.300 -0.282 0.000 1.025 307 R CA -0.929 55.136 56.100 -0.059 0.000 0.982 307 R CB 1.857 32.121 30.300 -0.060 0.000 1.185 307 R HN 0.152 nan 8.270 nan 0.000 0.484 308 V N 0.020 119.825 119.914 -0.182 0.000 3.012 308 V HA 0.637 4.793 4.120 0.060 0.000 0.307 308 V C -0.752 175.317 176.094 -0.041 0.000 1.166 308 V CA -0.818 61.364 62.300 -0.197 0.000 0.974 308 V CB 2.129 33.776 31.823 -0.295 0.000 1.040 308 V HN 0.967 nan 8.190 nan 0.000 0.428 309 A N 3.539 126.344 122.820 -0.025 0.000 2.565 309 A HA 0.513 4.869 4.320 0.060 0.000 0.237 309 A C 1.536 179.134 177.584 0.023 0.000 1.053 309 A CA 1.091 53.129 52.037 0.002 0.000 0.755 309 A CB -0.393 18.610 19.000 0.006 0.000 0.980 309 A HN 2.677 nan 8.150 nan 0.000 0.506 310 G N 1.000 109.814 108.800 0.023 0.000 2.259 310 G HA2 -0.207 3.789 3.960 0.060 0.000 0.217 310 G HA3 -0.207 3.789 3.960 0.060 0.000 0.217 310 G C 0.374 175.300 174.900 0.044 0.000 1.001 310 G CA 0.221 45.342 45.100 0.035 0.000 0.627 310 G HN 0.762 nan 8.290 nan 0.000 0.501 311 M N 3.288 122.908 119.600 0.033 0.000 2.238 311 M HA 0.324 4.840 4.480 0.060 0.000 0.347 311 M C -1.758 174.490 176.300 -0.087 0.000 1.173 311 M CA -1.247 54.027 55.300 -0.043 0.000 1.147 311 M CB 0.590 33.158 32.600 -0.054 0.000 1.547 311 M HN 0.094 nan 8.290 nan 0.000 0.455 312 P HA 0.120 nan 4.420 nan 0.000 0.275 312 P C -1.042 176.217 177.300 -0.068 0.000 1.227 312 P CA -0.061 62.981 63.100 -0.096 0.000 0.781 312 P CB 0.524 32.164 31.700 -0.100 0.000 0.906 313 R N 1.638 122.150 120.500 0.019 0.000 3.146 313 R HA -0.182 4.194 4.340 0.060 0.000 0.250 313 R C 1.223 177.686 176.300 0.271 0.000 0.912 313 R CA 0.174 56.371 56.100 0.162 0.000 0.633 313 R CB -2.054 28.224 30.300 -0.037 0.000 1.180 313 R HN 0.552 nan 8.270 nan 0.000 0.464 314 M N -0.530 119.160 119.600 0.149 0.000 2.229 314 M HA -0.053 4.463 4.480 0.060 0.000 0.264 314 M C 1.951 178.243 176.300 -0.012 0.000 1.063 314 M CA 1.855 57.187 55.300 0.054 0.000 1.114 314 M CB 0.165 32.767 32.600 0.002 0.000 1.387 314 M HN 0.785 nan 8.290 nan 0.000 0.420 315 G N 0.624 109.360 108.800 -0.107 0.000 2.189 315 G HA2 -0.264 3.732 3.960 0.060 0.000 0.267 315 G HA3 -0.264 3.732 3.960 0.060 0.000 0.267 315 G C 0.362 175.088 174.900 -0.291 0.000 0.975 315 G CA 0.718 45.490 45.100 -0.546 0.000 0.644 315 G HN 0.504 nan 8.290 nan 0.000 0.537 316 T N -2.061 112.399 114.554 -0.156 0.000 2.885 316 T HA 0.562 4.948 4.350 0.060 0.000 0.322 316 T C 1.290 175.942 174.700 -0.080 0.000 1.387 316 T CA 1.061 63.087 62.100 -0.123 0.000 1.041 316 T CB 1.016 69.805 68.868 -0.131 0.000 1.287 316 T HN 0.881 nan 8.240 nan 0.000 0.491 317 T N 0.457 114.967 114.554 -0.074 0.000 3.081 317 T HA 0.209 4.595 4.350 0.060 0.000 0.255 317 T C 0.548 175.239 174.700 -0.016 0.000 1.113 317 T CA 0.287 62.359 62.100 -0.046 0.000 1.082 317 T CB -0.203 68.632 68.868 -0.056 0.000 0.939 317 T HN 0.422 nan 8.240 nan 0.000 0.506 318 N N 1.003 119.699 118.700 -0.006 0.000 2.617 318 N HA 0.445 5.221 4.740 0.060 0.000 0.263 318 N C -0.623 174.924 175.510 0.061 0.000 1.074 318 N CA -0.483 52.611 53.050 0.074 0.000 0.841 318 N CB 1.269 39.859 38.487 0.172 0.000 1.221 318 N HN 0.322 nan 8.380 nan 0.000 0.529 319 G N 1.739 110.560 108.800 0.035 0.000 2.320 319 G HA2 0.231 4.227 3.960 0.060 0.000 0.300 319 G HA3 0.231 4.227 3.960 0.060 0.000 0.300 319 G C 0.242 175.210 174.900 0.113 0.000 1.126 319 G CA -0.459 44.616 45.100 -0.040 0.000 0.896 319 G HN 0.591 nan 8.290 nan 0.000 0.436 320 W N 1.704 122.913 121.300 -0.152 0.000 2.905 320 W HA 0.079 4.783 4.660 0.073 0.000 0.251 320 W C 1.661 178.084 176.519 -0.159 0.000 1.305 320 W CA -0.020 57.242 57.345 -0.137 0.000 1.465 320 W CB -0.938 28.456 29.460 -0.110 0.000 1.122 320 W HN 0.888 nan 8.180 nan 0.000 0.659 321 S N -1.341 114.220 115.700 -0.232 0.000 3.524 321 S HA -0.275 4.231 4.470 0.060 0.000 0.377 321 S C 0.542 175.055 174.600 -0.145 0.000 0.949 321 S CA 0.824 58.507 58.200 -0.862 0.000 1.264 321 S CB -2.197 60.545 63.200 -0.763 0.000 0.918 321 S HN 0.274 nan 8.310 nan 0.000 0.517 322 C N 0.379 119.660 119.300 -0.032 0.000 2.628 322 C HA 0.474 4.970 4.460 0.060 0.000 0.393 322 C C 1.016 175.919 174.990 -0.144 0.000 1.328 322 C CA -0.102 58.749 59.018 -0.278 0.000 2.079 322 C CB -0.290 26.988 27.740 -0.770 0.000 2.663 322 C HN 0.866 nan 8.230 nan 0.000 0.557 323 I N 2.121 122.795 120.570 0.172 0.000 2.362 323 I HA 0.499 4.705 4.170 0.060 0.000 0.289 323 I C -0.712 175.639 176.117 0.390 0.000 0.994 323 I CA -0.277 61.166 61.300 0.240 0.000 1.158 323 I CB 0.877 39.008 38.000 0.218 0.000 1.315 323 I HN 0.247 nan 8.210 nan 0.000 0.451 324 F N 4.415 124.433 119.950 0.114 0.000 2.626 324 F HA 0.906 5.467 4.527 0.057 0.000 0.311 324 F C -0.351 175.476 175.800 0.045 0.000 1.088 324 F CA -1.217 56.759 58.000 -0.041 0.000 0.949 324 F CB 0.920 39.667 39.000 -0.423 0.000 1.322 324 F HN 0.410 nan 8.300 nan 0.000 0.461 325 A N 2.449 125.416 122.820 0.245 0.000 2.407 325 A HA 0.581 4.937 4.320 0.060 0.000 0.248 325 A C 0.138 177.841 177.584 0.199 0.000 1.082 325 A CA -0.699 51.438 52.037 0.167 0.000 0.785 325 A CB 0.300 19.399 19.000 0.167 0.000 1.020 325 A HN 0.848 nan 8.150 nan 0.000 0.489 326 R N 0.953 121.527 120.500 0.124 0.000 2.528 326 R HA 0.400 4.776 4.340 0.060 0.000 0.271 326 R C 1.413 177.828 176.300 0.191 0.000 1.056 326 R CA 0.145 56.358 56.100 0.189 0.000 1.117 326 R CB 0.895 31.297 30.300 0.170 0.000 1.085 326 R HN 0.836 nan 8.270 nan 0.000 0.530 327 A N 1.927 124.875 122.820 0.214 0.000 1.917 327 A HA -0.258 4.098 4.320 0.060 0.000 0.219 327 A C 2.141 179.816 177.584 0.150 0.000 1.182 327 A CA 2.256 54.389 52.037 0.160 0.000 0.633 327 A CB -0.747 18.337 19.000 0.140 0.000 0.819 327 A HN 0.852 nan 8.150 nan 0.000 0.448 328 A N -1.320 121.603 122.820 0.172 0.000 1.978 328 A HA -0.120 4.236 4.320 0.060 0.000 0.220 328 A C 2.129 179.792 177.584 0.131 0.000 1.170 328 A CA 2.268 54.416 52.037 0.184 0.000 0.636 328 A CB -0.461 18.692 19.000 0.255 0.000 0.810 328 A HN 0.610 nan 8.150 nan 0.000 0.448 329 M N -0.087 119.572 119.600 0.097 0.000 2.099 329 M HA -0.066 4.450 4.480 0.060 0.000 0.262 329 M C 1.852 178.209 176.300 0.096 0.000 1.067 329 M CA 1.849 57.182 55.300 0.055 0.000 1.124 329 M CB -0.668 31.965 32.600 0.055 0.000 1.353 329 M HN 0.097 nan 8.290 nan 0.000 0.410 330 V N 0.236 120.240 119.914 0.151 0.000 2.469 330 V HA -0.290 3.867 4.120 0.060 0.000 0.251 330 V C 2.372 178.641 176.094 0.292 0.000 1.064 330 V CA 2.129 64.571 62.300 0.236 0.000 1.066 330 V CB -1.137 30.776 31.823 0.149 0.000 0.667 330 V HN 0.646 nan 8.190 nan 0.000 0.461 331 Q N -0.376 119.532 119.800 0.181 0.000 2.364 331 Q HA -0.157 4.220 4.340 0.060 0.000 0.207 331 Q C 2.082 178.115 176.000 0.056 0.000 0.970 331 Q CA 0.770 56.664 55.803 0.153 0.000 0.888 331 Q CB 0.091 28.902 28.738 0.121 0.000 0.951 331 Q HN 0.474 nan 8.270 nan 0.000 0.469 332 K N -0.494 119.875 120.400 -0.051 0.000 2.211 332 K HA -0.103 4.253 4.320 0.060 0.000 0.203 332 K C 1.222 177.555 176.600 -0.444 0.000 1.050 332 K CA 1.044 57.154 56.287 -0.296 0.000 0.945 332 K CB 0.025 32.240 32.500 -0.474 0.000 0.732 332 K HN 0.298 nan 8.250 nan 0.000 0.451 333 F N -1.201 118.710 119.950 -0.066 0.000 2.678 333 F HA 0.171 4.737 4.527 0.065 0.000 0.291 333 F C 0.381 175.885 175.800 -0.493 0.000 1.123 333 F CA -0.144 57.699 58.000 -0.262 0.000 1.395 333 F CB 0.363 39.209 39.000 -0.255 0.000 1.121 333 F HN -0.218 nan 8.300 nan 0.000 0.592 334 F N 0.267 120.290 119.950 0.122 0.000 2.564 334 F HA 0.221 4.782 4.527 0.057 0.000 0.368 334 F C 1.346 177.165 175.800 0.032 0.000 1.127 334 F CA -1.136 56.904 58.000 0.068 0.000 1.170 334 F CB 0.644 39.684 39.000 0.066 0.000 1.397 334 F HN -0.161 nan 8.300 nan 0.000 0.493 335 S N 0.540 116.306 115.700 0.109 0.000 2.380 335 S HA -0.260 4.246 4.470 0.060 0.000 0.229 335 S C 0.861 175.519 174.600 0.096 0.000 1.043 335 S CA 1.402 59.643 58.200 0.069 0.000 1.038 335 S CB -0.325 62.888 63.200 0.022 0.000 0.872 335 S HN 0.518 nan 8.310 nan 0.000 0.456 336 N N 1.041 119.816 118.700 0.124 0.000 2.485 336 N HA 0.321 5.097 4.740 0.060 0.000 0.243 336 N C 0.425 176.010 175.510 0.124 0.000 0.987 336 N CA -0.445 52.666 53.050 0.102 0.000 0.940 336 N CB 0.542 39.078 38.487 0.081 0.000 1.122 336 N HN 0.293 nan 8.380 nan 0.000 0.509 337 L N 2.092 123.366 121.223 0.084 0.000 2.447 337 L HA -0.087 4.289 4.340 0.060 0.000 0.225 337 L C 1.454 178.309 176.870 -0.026 0.000 1.148 337 L CA 0.918 55.779 54.840 0.036 0.000 0.808 337 L CB -0.084 41.992 42.059 0.028 0.000 0.928 337 L HN 0.599 nan 8.230 nan 0.000 0.448 338 E N -0.238 119.963 120.200 0.001 0.000 2.358 338 E HA -0.134 4.252 4.350 0.060 0.000 0.195 338 E C 0.828 177.411 176.600 -0.029 0.000 1.010 338 E CA 0.484 56.872 56.400 -0.019 0.000 0.856 338 E CB 0.070 29.770 29.700 0.000 0.000 0.795 338 E HN 0.497 nan 8.360 nan 0.000 0.504 339 D N 0.643 121.047 120.400 0.008 0.000 2.349 339 D HA -0.004 4.672 4.640 0.060 0.000 0.224 339 D C 0.158 176.365 176.300 -0.155 0.000 1.029 339 D CA 0.238 54.267 54.000 0.048 0.000 0.879 339 D CB 0.396 41.338 40.800 0.236 0.000 0.906 339 D HN -0.068 nan 8.370 nan 0.000 0.528 340 V N 2.787 122.445 119.914 -0.426 0.000 2.470 340 V HA 0.102 4.258 4.120 0.060 0.000 0.276 340 V C -2.019 173.829 176.094 -0.410 0.000 1.040 340 V CA -1.383 60.418 62.300 -0.831 0.000 1.008 340 V CB 0.736 32.143 31.823 -0.693 0.000 0.990 340 V HN -0.107 nan 8.190 nan 0.000 0.477 341 P HA 0.129 nan 4.420 nan 0.000 0.258 341 P C -0.390 176.815 177.300 -0.159 0.000 1.187 341 P CA 0.625 63.629 63.100 -0.161 0.000 0.767 341 P CB 0.167 31.809 31.700 -0.096 0.000 0.770 342 M N 2.817 122.346 119.600 -0.117 0.000 2.550 342 M HA 0.312 4.828 4.480 0.060 0.000 0.292 342 M C -0.644 175.607 176.300 -0.081 0.000 1.221 342 M CA -1.190 54.042 55.300 -0.113 0.000 0.873 342 M CB 1.881 34.412 32.600 -0.116 0.000 1.727 342 M HN 0.081 nan 8.290 nan 0.000 0.459 343 L N 4.183 125.351 121.223 -0.092 0.000 2.367 343 L HA 0.447 4.823 4.340 0.060 0.000 0.275 343 L C -2.226 174.586 176.870 -0.097 0.000 1.129 343 L CA -0.765 54.011 54.840 -0.106 0.000 0.839 343 L CB 0.322 42.319 42.059 -0.103 0.000 1.133 343 L HN 0.387 nan 8.230 nan 0.000 0.453 344 P HA 0.164 nan 4.420 nan 0.000 0.271 344 P C -0.059 177.202 177.300 -0.065 0.000 1.218 344 P CA 0.025 63.086 63.100 -0.065 0.000 0.780 344 P CB 0.900 32.571 31.700 -0.048 0.000 0.901 345 A N 2.884 125.675 122.820 -0.049 0.000 1.933 345 A HA -0.199 4.157 4.320 0.060 0.000 0.218 345 A C 1.625 179.189 177.584 -0.033 0.000 1.175 345 A CA 1.990 54.002 52.037 -0.042 0.000 0.628 345 A CB -1.220 17.760 19.000 -0.034 0.000 0.814 345 A HN 0.674 nan 8.150 nan 0.000 0.444 346 D N -0.492 119.892 120.400 -0.028 0.000 2.378 346 D HA 0.013 4.689 4.640 0.060 0.000 0.222 346 D C 0.220 176.511 176.300 -0.015 0.000 0.980 346 D CA 0.442 54.431 54.000 -0.017 0.000 0.907 346 D CB -0.598 40.195 40.800 -0.011 0.000 0.899 346 D HN 0.157 nan 8.370 nan 0.000 0.527 347 V N 1.293 121.187 119.914 -0.032 0.000 2.364 347 V HA 0.164 4.320 4.120 0.060 0.000 0.272 347 V C 0.455 176.544 176.094 -0.008 0.000 1.036 347 V CA -0.776 61.505 62.300 -0.032 0.000 0.880 347 V CB 0.930 32.677 31.823 -0.127 0.000 0.991 347 V HN 0.035 nan 8.190 nan 0.000 0.460 348 E N 4.200 124.417 120.200 0.029 0.000 2.366 348 E HA 0.382 4.768 4.350 0.060 0.000 0.266 348 E C -0.604 176.029 176.600 0.056 0.000 1.051 348 E CA -0.347 56.070 56.400 0.028 0.000 0.884 348 E CB 1.483 31.200 29.700 0.028 0.000 1.006 348 E HN 0.544 nan 8.360 nan 0.000 0.417 349 I N 4.337 124.895 120.570 -0.020 0.000 2.291 349 I HA 0.171 4.378 4.170 0.060 0.000 0.290 349 I C -2.024 174.019 176.117 -0.124 0.000 1.050 349 I CA -2.077 59.148 61.300 -0.127 0.000 1.245 349 I CB 0.563 38.465 38.000 -0.164 0.000 1.405 349 I HN 0.221 nan 8.210 nan 0.000 0.478 350 P HA -0.078 nan 4.420 nan 0.000 0.264 350 P C 0.910 178.156 177.300 -0.089 0.000 1.173 350 P CA 0.327 63.388 63.100 -0.065 0.000 0.761 350 P CB 0.489 32.169 31.700 -0.033 0.000 0.794 351 T N -0.748 113.780 114.554 -0.044 0.000 3.086 351 T HA 0.203 4.589 4.350 0.060 0.000 0.250 351 T C 0.359 175.041 174.700 -0.029 0.000 1.074 351 T CA 0.191 62.267 62.100 -0.040 0.000 0.988 351 T CB -0.080 68.775 68.868 -0.023 0.000 0.988 351 T HN 0.280 nan 8.240 nan 0.000 0.530 352 K N -0.150 120.236 120.400 -0.024 0.000 2.498 352 K HA 0.566 4.922 4.320 0.060 0.000 0.254 352 K C 0.186 176.784 176.600 -0.003 0.000 0.933 352 K CA -0.621 55.660 56.287 -0.010 0.000 0.806 352 K CB 2.004 34.505 32.500 0.002 0.000 1.301 352 K HN 0.058 nan 8.250 nan 0.000 0.432 353 G N 1.658 110.459 108.800 0.002 0.000 2.134 353 G HA2 -0.184 3.812 3.960 0.060 0.000 0.209 353 G HA3 -0.184 3.812 3.960 0.060 0.000 0.209 353 G C -0.190 174.718 174.900 0.013 0.000 0.993 353 G CA -0.356 44.755 45.100 0.018 0.000 0.669 353 G HN 0.439 nan 8.290 nan 0.000 0.519 354 L N 0.550 121.766 121.223 -0.013 0.000 2.725 354 L HA 0.369 4.745 4.340 0.060 0.000 0.270 354 L C -0.011 176.853 176.870 -0.010 0.000 1.422 354 L CA -0.536 54.292 54.840 -0.021 0.000 0.770 354 L CB 0.725 42.727 42.059 -0.094 0.000 1.081 354 L HN 0.022 nan 8.230 nan 0.000 0.527 355 D N -0.672 119.730 120.400 0.004 0.000 2.417 355 D HA 0.063 4.739 4.640 0.060 0.000 0.207 355 D C 1.036 177.343 176.300 0.012 0.000 1.075 355 D CA 0.477 54.481 54.000 0.006 0.000 0.851 355 D CB 1.086 41.889 40.800 0.005 0.000 0.976 355 D HN 0.386 nan 8.370 nan 0.000 0.505 356 T N -1.762 112.803 114.554 0.018 0.000 2.932 356 T HA 0.288 4.675 4.350 0.060 0.000 0.289 356 T C 0.590 175.305 174.700 0.026 0.000 1.039 356 T CA -0.643 61.469 62.100 0.020 0.000 1.024 356 T CB 2.583 71.463 68.868 0.020 0.000 1.090 356 T HN -0.425 nan 8.240 nan 0.000 0.496 357 D N 0.678 121.090 120.400 0.021 0.000 2.149 357 D HA -0.050 4.626 4.640 0.060 0.000 0.198 357 D C 1.790 178.107 176.300 0.028 0.000 0.990 357 D CA 1.296 55.308 54.000 0.019 0.000 0.839 357 D CB -0.035 40.768 40.800 0.004 0.000 0.948 357 D HN 0.716 nan 8.370 nan 0.000 0.460 358 E N 0.505 120.721 120.200 0.025 0.000 2.051 358 E HA -0.157 4.229 4.350 0.060 0.000 0.192 358 E C 2.162 178.792 176.600 0.051 0.000 0.991 358 E CA 0.968 57.386 56.400 0.030 0.000 0.799 358 E CB -0.258 29.456 29.700 0.022 0.000 0.748 358 E HN 0.404 nan 8.360 nan 0.000 0.449 359 Q N -0.064 119.769 119.800 0.055 0.000 2.079 359 Q HA -0.067 4.309 4.340 0.060 0.000 0.200 359 Q C 2.286 178.356 176.000 0.117 0.000 0.974 359 Q CA 1.100 56.950 55.803 0.079 0.000 0.840 359 Q CB -0.155 28.619 28.738 0.060 0.000 0.898 359 Q HN 0.317 nan 8.270 nan 0.000 0.430 360 I N 1.071 121.699 120.570 0.097 0.000 2.179 360 I HA -0.271 3.935 4.170 0.060 0.000 0.242 360 I C 1.598 177.826 176.117 0.186 0.000 1.088 360 I CA 1.041 62.419 61.300 0.130 0.000 1.357 360 I CB -0.307 37.752 38.000 0.099 0.000 1.051 360 I HN 0.139 nan 8.210 nan 0.000 0.409 361 D N 1.147 121.627 120.400 0.133 0.000 2.149 361 D HA -0.156 4.520 4.640 0.060 0.000 0.198 361 D C 2.243 178.618 176.300 0.127 0.000 0.990 361 D CA 1.598 55.673 54.000 0.126 0.000 0.839 361 D CB -0.156 40.686 40.800 0.070 0.000 0.948 361 D HN 0.370 nan 8.370 nan 0.000 0.460 362 A N 0.259 123.150 122.820 0.119 0.000 1.898 362 A HA -0.148 4.208 4.320 0.060 0.000 0.216 362 A C 2.108 179.757 177.584 0.108 0.000 1.181 362 A CA 0.863 52.953 52.037 0.088 0.000 0.620 362 A CB -0.948 18.097 19.000 0.076 0.000 0.819 362 A HN 0.226 nan 8.150 nan 0.000 0.442 363 F N 1.302 121.286 119.950 0.057 0.000 2.102 363 F HA -0.179 4.383 4.527 0.058 0.000 0.298 363 F C 1.845 177.726 175.800 0.136 0.000 1.105 363 F CA 2.085 60.142 58.000 0.096 0.000 1.239 363 F CB -0.141 38.926 39.000 0.111 0.000 0.991 363 F HN 0.243 nan 8.300 nan 0.000 0.474 364 D N 0.444 121.072 120.400 0.379 0.000 2.097 364 D HA -0.173 4.504 4.640 0.060 0.000 0.195 364 D C 2.408 178.776 176.300 0.114 0.000 0.989 364 D CA 1.503 55.666 54.000 0.271 0.000 0.827 364 D CB -0.801 40.153 40.800 0.257 0.000 0.966 364 D HN 0.378 nan 8.370 nan 0.000 0.456 365 A N 1.067 123.928 122.820 0.068 0.000 1.908 365 A HA -0.241 4.115 4.320 0.060 0.000 0.218 365 A C 2.135 179.667 177.584 -0.087 0.000 1.181 365 A CA 2.048 54.087 52.037 0.003 0.000 0.627 365 A CB -0.614 18.389 19.000 0.004 0.000 0.818 365 A HN 0.166 nan 8.150 nan 0.000 0.445 366 E N -0.051 120.037 120.200 -0.187 0.000 2.130 366 E HA -0.207 4.179 4.350 0.060 0.000 0.196 366 E C 1.217 177.489 176.600 -0.546 0.000 0.998 366 E CA 1.628 57.785 56.400 -0.406 0.000 0.806 366 E CB -0.302 29.031 29.700 -0.613 0.000 0.738 366 E HN 0.743 nan 8.360 nan 0.000 0.459 367 H N -1.551 117.417 119.070 -0.169 0.000 2.505 367 H HA 0.309 4.900 4.556 0.059 0.000 0.286 367 H C 0.785 176.074 175.328 -0.064 0.000 1.072 367 H CA 0.385 56.358 56.048 -0.126 0.000 1.141 367 H CB 0.463 30.141 29.762 -0.140 0.000 1.550 367 H HN 0.286 nan 8.280 nan 0.000 0.547 368 G N 2.516 111.324 108.800 0.013 0.000 2.321 368 G HA2 -0.274 3.722 3.960 0.060 0.000 0.287 368 G HA3 -0.274 3.722 3.960 0.060 0.000 0.287 368 G C 0.824 175.742 174.900 0.029 0.000 1.018 368 G CA 0.813 45.924 45.100 0.018 0.000 0.855 368 G HN 0.654 nan 8.290 nan 0.000 0.507 369 I N -3.134 117.466 120.570 0.049 0.000 3.762 369 I HA 0.477 4.684 4.170 0.060 0.000 0.333 369 I C 0.811 176.958 176.117 0.051 0.000 1.566 369 I CA -0.970 60.338 61.300 0.013 0.000 1.129 369 I CB 0.129 38.111 38.000 -0.030 0.000 1.218 369 I HN 0.001 nan 8.210 nan 0.000 0.456 370 R N 0.555 121.121 120.500 0.110 0.000 2.560 370 R HA 0.325 4.701 4.340 0.060 0.000 0.270 370 R C 1.119 177.523 176.300 0.173 0.000 1.074 370 R CA -0.171 56.043 56.100 0.189 0.000 1.140 370 R CB 0.878 31.258 30.300 0.133 0.000 1.073 370 R HN 0.082 nan 8.270 nan 0.000 0.527 371 T N 1.482 116.181 114.554 0.242 0.000 2.803 371 T HA -0.199 4.187 4.350 0.060 0.000 0.269 371 T C 1.523 176.283 174.700 0.099 0.000 1.052 371 T CA 1.954 64.163 62.100 0.183 0.000 1.136 371 T CB -0.136 68.841 68.868 0.182 0.000 0.864 371 T HN 0.723 nan 8.240 nan 0.000 0.467 372 E N 1.046 121.295 120.200 0.081 0.000 2.204 372 E HA -0.164 4.222 4.350 0.060 0.000 0.194 372 E C 1.341 177.970 176.600 0.048 0.000 0.989 372 E CA 1.251 57.682 56.400 0.051 0.000 0.824 372 E CB -0.149 29.574 29.700 0.039 0.000 0.756 372 E HN 0.397 nan 8.360 nan 0.000 0.477 373 D N 0.655 121.090 120.400 0.059 0.000 2.194 373 D HA -0.101 4.575 4.640 0.060 0.000 0.204 373 D C 1.912 178.255 176.300 0.071 0.000 0.964 373 D CA 1.011 55.043 54.000 0.053 0.000 0.846 373 D CB -0.135 40.692 40.800 0.046 0.000 0.962 373 D HN 0.248 nan 8.370 nan 0.000 0.490 374 M N 0.759 120.404 119.600 0.076 0.000 2.117 374 M HA -0.079 4.438 4.480 0.060 0.000 0.262 374 M C 1.880 178.257 176.300 0.128 0.000 1.065 374 M CA 1.246 56.613 55.300 0.111 0.000 1.114 374 M CB -0.259 32.386 32.600 0.074 0.000 1.361 374 M HN -0.102 nan 8.290 nan 0.000 0.408 375 I N -0.532 120.065 120.570 0.045 0.000 2.315 375 I HA -0.292 3.914 4.170 0.060 0.000 0.248 375 I C 2.418 178.534 176.117 -0.001 0.000 1.117 375 I CA 1.345 62.637 61.300 -0.014 0.000 1.404 375 I CB -0.528 37.461 38.000 -0.018 0.000 1.071 375 I HN 0.366 nan 8.210 nan 0.000 0.419 376 K N 1.317 121.735 120.400 0.030 0.000 2.025 376 K HA -0.147 4.210 4.320 0.060 0.000 0.207 376 K C 2.222 178.849 176.600 0.046 0.000 1.049 376 K CA 1.395 57.698 56.287 0.026 0.000 0.933 376 K CB -0.106 32.411 32.500 0.029 0.000 0.714 376 K HN 0.254 nan 8.250 nan 0.000 0.438 377 A N 0.885 123.773 122.820 0.114 0.000 1.933 377 A HA -0.099 4.258 4.320 0.060 0.000 0.218 377 A C 2.252 179.915 177.584 0.133 0.000 1.175 377 A CA 1.888 54.045 52.037 0.199 0.000 0.628 377 A CB -0.700 18.498 19.000 0.330 0.000 0.814 377 A HN 0.480 nan 8.150 nan 0.000 0.444 378 A N -1.642 121.173 122.820 -0.009 0.000 2.016 378 A HA 0.377 4.734 4.320 0.060 0.000 0.217 378 A C 1.922 179.361 177.584 -0.243 0.000 1.162 378 A CA 1.315 53.068 52.037 -0.473 0.000 0.662 378 A CB -1.035 17.664 19.000 -0.502 0.000 0.812 378 A HN 1.941 nan 8.150 nan 0.000 0.450 379 G N -0.625 108.107 108.800 -0.113 0.000 2.273 379 G HA2 -0.186 3.810 3.960 0.060 0.000 0.280 379 G HA3 -0.186 3.810 3.960 0.060 0.000 0.280 379 G C -0.309 174.545 174.900 -0.078 0.000 1.047 379 G CA 0.584 45.637 45.100 -0.078 0.000 0.869 379 G HN 0.719 nan 8.290 nan 0.000 0.502 380 D N -0.987 119.362 120.400 -0.085 0.000 2.861 380 D HA 0.305 4.982 4.640 0.060 0.000 0.216 380 D C 0.523 176.757 176.300 -0.111 0.000 1.323 380 D CA -0.621 53.340 54.000 -0.065 0.000 0.917 380 D CB 0.933 41.757 40.800 0.041 0.000 1.582 380 D HN -0.126 nan 8.370 nan 0.000 0.576 381 D N 1.853 122.192 120.400 -0.100 0.000 2.309 381 D HA -0.072 4.604 4.640 0.060 0.000 0.212 381 D C 1.503 177.714 176.300 -0.148 0.000 0.968 381 D CA 0.809 54.756 54.000 -0.089 0.000 0.882 381 D CB 0.253 41.033 40.800 -0.033 0.000 0.918 381 D HN 0.398 nan 8.370 nan 0.000 0.503 382 R N 0.191 120.525 120.500 -0.277 0.000 2.297 382 R HA 0.246 4.622 4.340 0.060 0.000 0.197 382 R C 1.024 177.096 176.300 -0.380 0.000 0.943 382 R CA 0.216 56.125 56.100 -0.319 0.000 1.038 382 R CB 0.340 30.421 30.300 -0.365 0.000 0.957 382 R HN -0.059 nan 8.270 nan 0.000 0.484 383 A N 1.692 124.042 122.820 -0.783 0.000 2.958 383 A HA 0.103 4.459 4.320 0.060 0.000 0.247 383 A C 0.327 177.659 177.584 -0.419 0.000 1.679 383 A CA -0.046 51.255 52.037 -1.228 0.000 1.345 383 A CB -0.756 17.697 19.000 -0.913 0.000 1.013 383 A HN 0.234 nan 8.150 nan 0.000 0.641 384 L N 1.221 122.348 121.223 -0.160 0.000 2.416 384 L HA 0.211 4.588 4.340 0.060 0.000 0.243 384 L C -0.366 176.562 176.870 0.097 0.000 1.373 384 L CA 0.189 55.059 54.840 0.051 0.000 1.227 384 L CB -0.803 41.358 42.059 0.170 0.000 1.428 384 L HN 0.468 nan 8.230 nan 0.000 0.425 385 L N 0.139 121.393 121.223 0.050 0.000 2.303 385 L HA 0.526 4.902 4.340 0.060 0.000 0.266 385 L C -0.960 176.022 176.870 0.186 0.000 1.011 385 L CA -1.009 53.896 54.840 0.110 0.000 0.818 385 L CB 1.870 43.956 42.059 0.044 0.000 1.326 385 L HN 0.029 nan 8.230 nan 0.000 0.435 386 Y N 0.084 120.410 120.300 0.042 0.000 2.329 386 Y HA 0.319 4.908 4.550 0.065 0.000 0.328 386 Y C 0.260 176.165 175.900 0.008 0.000 0.992 386 Y CA -0.887 57.236 58.100 0.038 0.000 1.151 386 Y CB 1.891 40.393 38.460 0.070 0.000 1.150 386 Y HN 0.540 nan 8.280 nan 0.000 0.450 387 S N 2.298 117.688 115.700 -0.518 0.000 2.650 387 S HA 0.393 4.900 4.470 0.060 0.000 0.240 387 S C 0.767 174.983 174.600 -0.639 0.000 1.007 387 S CA -0.030 57.891 58.200 -0.465 0.000 0.984 387 S CB -0.067 62.977 63.200 -0.261 0.000 0.910 387 S HN 0.855 nan 8.310 nan 0.000 0.509 388 G N 1.413 109.408 108.800 -1.342 0.000 2.631 388 G HA2 0.340 4.336 3.960 0.060 0.000 0.271 388 G HA3 0.340 4.336 3.960 0.060 0.000 0.271 388 G C 1.039 175.712 174.900 -0.378 0.000 1.302 388 G CA -0.026 44.598 45.100 -0.795 0.000 1.002 388 G HN 0.824 nan 8.290 nan 0.000 0.519 389 V N -2.169 117.729 119.914 -0.027 0.000 3.306 389 V HA 0.273 4.430 4.120 0.060 0.000 0.264 389 V C 1.504 177.642 176.094 0.072 0.000 1.149 389 V CA 0.622 62.907 62.300 -0.026 0.000 1.143 389 V CB -0.989 30.738 31.823 -0.160 0.000 0.767 389 V HN 0.778 nan 8.190 nan 0.000 0.476 390 G N 0.602 109.575 108.800 0.287 0.000 2.255 390 G HA2 0.428 4.424 3.960 0.060 0.000 0.267 390 G HA3 0.428 4.424 3.960 0.060 0.000 0.267 390 G C 1.120 176.181 174.900 0.268 0.000 1.177 390 G CA 0.481 45.743 45.100 0.272 0.000 1.027 390 G HN 1.585 nan 8.290 nan 0.000 0.437 391 G N 0.944 109.828 108.800 0.140 0.000 2.179 391 G HA2 0.343 4.339 3.960 0.060 0.000 0.220 391 G HA3 0.343 4.339 3.960 0.060 0.000 0.220 391 G C 0.977 175.932 174.900 0.093 0.000 0.990 391 G CA 0.609 45.792 45.100 0.139 0.000 0.646 391 G HN 2.778 nan 8.290 nan 0.000 0.517 392 G N -1.182 107.644 108.800 0.044 0.000 2.479 392 G HA2 0.336 4.332 3.960 0.060 0.000 0.686 392 G HA3 0.336 4.332 3.960 0.060 0.000 0.686 392 G C -0.354 174.520 174.900 -0.043 0.000 1.295 392 G CA 0.310 45.405 45.100 -0.009 0.000 0.922 392 G HN 1.075 nan 8.290 nan 0.000 0.582 393 R N 0.538 120.998 120.500 -0.067 0.000 2.449 393 R HA 0.338 4.714 4.340 0.060 0.000 0.296 393 R C 0.496 176.728 176.300 -0.113 0.000 1.047 393 R CA -0.185 55.862 56.100 -0.089 0.000 1.018 393 R CB 0.250 30.503 30.300 -0.079 0.000 0.962 393 R HN 0.471 nan 8.270 nan 0.000 0.428 394 R N 3.407 123.823 120.500 -0.140 0.000 2.596 394 R HA 0.390 4.766 4.340 0.060 0.000 0.267 394 R C -0.332 175.875 176.300 -0.154 0.000 1.026 394 R CA -0.606 55.388 56.100 -0.178 0.000 1.087 394 R CB 1.224 31.402 30.300 -0.204 0.000 1.132 394 R HN 0.608 nan 8.270 nan 0.000 0.531 395 K N 0.556 120.856 120.400 -0.167 0.000 2.350 395 K HA 0.462 4.818 4.320 0.060 0.000 0.241 395 K C 1.119 177.665 176.600 -0.090 0.000 0.994 395 K CA -0.687 55.533 56.287 -0.111 0.000 0.839 395 K CB 2.006 34.452 32.500 -0.090 0.000 1.244 395 K HN 0.328 nan 8.250 nan 0.000 0.443 396 I N -0.001 120.542 120.570 -0.044 0.000 2.810 396 I HA -0.022 4.184 4.170 0.060 0.000 0.262 396 I C 0.637 176.790 176.117 0.060 0.000 1.131 396 I CA 0.608 61.903 61.300 -0.008 0.000 1.453 396 I CB 0.518 38.505 38.000 -0.022 0.000 1.161 396 I HN 0.496 nan 8.210 nan 0.000 0.444 397 Q N -0.005 119.833 119.800 0.063 0.000 2.423 397 Q HA 0.382 4.758 4.340 0.060 0.000 0.278 397 Q C -0.996 175.088 176.000 0.140 0.000 1.097 397 Q CA -0.351 55.530 55.803 0.130 0.000 0.809 397 Q CB 2.970 31.761 28.738 0.088 0.000 1.391 397 Q HN -0.002 nan 8.270 nan 0.000 0.428 398 T N -0.193 114.524 114.554 0.271 0.000 2.901 398 T HA 0.323 4.709 4.350 0.060 0.000 0.293 398 T C -0.897 174.060 174.700 0.428 0.000 1.084 398 T CA -0.506 61.755 62.100 0.268 0.000 1.008 398 T CB 0.984 69.980 68.868 0.214 0.000 1.170 398 T HN 0.736 nan 8.240 nan 0.000 0.509 399 D N 0.971 121.573 120.400 0.338 0.000 2.501 399 D HA 0.503 5.180 4.640 0.060 0.000 0.226 399 D C -0.149 176.484 176.300 0.554 0.000 1.198 399 D CA -0.372 53.851 54.000 0.372 0.000 0.830 399 D CB 0.157 41.040 40.800 0.139 0.000 1.014 399 D HN 0.680 nan 8.370 nan 0.000 0.496 400 A N 0.436 123.553 122.820 0.495 0.000 2.534 400 A HA 0.380 4.736 4.320 0.060 0.000 0.300 400 A C -0.950 176.557 177.584 -0.129 0.000 1.054 400 A CA -0.794 51.321 52.037 0.129 0.000 0.858 400 A CB 0.131 19.190 19.000 0.099 0.000 1.333 400 A HN 0.155 nan 8.150 nan 0.000 0.391 401 I N 3.427 123.719 120.570 -0.463 0.000 2.349 401 I HA 0.054 4.260 4.170 0.060 0.000 0.302 401 I C 1.534 177.540 176.117 -0.185 0.000 1.180 401 I CA 0.602 61.687 61.300 -0.358 0.000 1.405 401 I CB 0.262 37.965 38.000 -0.495 0.000 1.474 401 I HN 0.767 nan 8.210 nan 0.000 0.632 402 S N 3.143 118.760 115.700 -0.137 0.000 2.502 402 S HA 0.345 4.851 4.470 0.060 0.000 0.228 402 S C 0.821 175.307 174.600 -0.190 0.000 1.061 402 S CA 0.218 58.344 58.200 -0.125 0.000 0.935 402 S CB 0.634 63.782 63.200 -0.086 0.000 0.809 402 S HN 0.563 nan 8.310 nan 0.000 0.510 403 G N -0.249 108.415 108.800 -0.226 0.000 2.682 403 G HA2 0.492 4.488 3.960 0.060 0.000 0.290 403 G HA3 0.492 4.488 3.960 0.060 0.000 0.290 403 G C -0.250 174.434 174.900 -0.360 0.000 1.425 403 G CA -0.553 44.358 45.100 -0.315 0.000 0.807 403 G HN 0.061 nan 8.290 nan 0.000 0.482 404 F N 0.890 120.556 119.950 -0.474 0.000 2.192 404 F HA -0.121 4.439 4.527 0.055 0.000 0.301 404 F C 2.785 178.175 175.800 -0.684 0.000 1.079 404 F CA 2.644 60.387 58.000 -0.427 0.000 1.303 404 F CB 0.020 38.894 39.000 -0.211 0.000 1.024 404 F HN 0.427 nan 8.300 nan 0.000 0.494 405 T N -3.418 110.832 114.554 -0.506 0.000 3.148 405 T HA -0.041 4.345 4.350 0.060 0.000 0.253 405 T C 1.214 175.548 174.700 -0.610 0.000 1.134 405 T CA 0.642 62.430 62.100 -0.520 0.000 1.051 405 T CB -0.540 68.203 68.868 -0.209 0.000 0.959 405 T HN 0.165 nan 8.240 nan 0.000 0.525 406 D N 1.798 121.716 120.400 -0.803 0.000 2.378 406 D HA 0.219 4.895 4.640 0.060 0.000 0.227 406 D C 0.957 176.947 176.300 -0.517 0.000 1.012 406 D CA 0.414 54.087 54.000 -0.545 0.000 0.905 406 D CB 0.031 40.626 40.800 -0.341 0.000 0.895 406 D HN 0.692 nan 8.370 nan 0.000 0.532 407 G N -0.723 107.564 108.800 -0.855 0.000 2.660 407 G HA2 0.497 4.493 3.960 0.060 0.000 0.290 407 G HA3 0.497 4.493 3.960 0.060 0.000 0.290 407 G C -0.849 173.885 174.900 -0.276 0.000 1.432 407 G CA -0.807 44.132 45.100 -0.268 0.000 0.807 407 G HN 0.016 nan 8.290 nan 0.000 0.485 408 L N 0.712 121.903 121.223 -0.054 0.000 2.452 408 L HA 0.352 4.728 4.340 0.060 0.000 0.267 408 L C 0.793 177.657 176.870 -0.011 0.000 1.188 408 L CA -0.381 54.420 54.840 -0.065 0.000 0.821 408 L CB 1.005 43.056 42.059 -0.014 0.000 1.102 408 L HN 0.387 nan 8.230 nan 0.000 0.470 409 S N 1.776 117.490 115.700 0.024 0.000 2.610 409 S HA 0.508 5.015 4.470 0.060 0.000 0.273 409 S C -0.135 174.601 174.600 0.226 0.000 1.274 409 S CA -0.485 57.794 58.200 0.132 0.000 1.023 409 S CB 1.055 64.423 63.200 0.280 0.000 0.962 409 S HN 0.305 nan 8.310 nan 0.000 0.523 410 I N 2.532 123.268 120.570 0.276 0.000 2.330 410 I HA 0.220 4.426 4.170 0.060 0.000 0.289 410 I C 0.426 176.724 176.117 0.302 0.000 1.001 410 I CA -0.487 60.998 61.300 0.308 0.000 1.193 410 I CB 1.428 39.660 38.000 0.386 0.000 1.345 410 I HN 0.481 nan 8.210 nan 0.000 0.461 411 V N 2.416 122.485 119.914 0.258 0.000 3.043 411 V HA 0.197 4.353 4.120 0.060 0.000 0.357 411 V C 1.519 177.724 176.094 0.185 0.000 1.372 411 V CA -0.269 62.157 62.300 0.211 0.000 1.214 411 V CB -0.178 31.738 31.823 0.154 0.000 1.224 411 V HN 0.840 nan 8.190 nan 0.000 0.507 412 K N 0.674 121.180 120.400 0.177 0.000 2.057 412 K HA -0.092 4.264 4.320 0.060 0.000 0.207 412 K C 0.207 176.698 176.600 -0.182 0.000 1.049 412 K CA 1.268 57.521 56.287 -0.056 0.000 0.931 412 K CB -0.001 32.315 32.500 -0.307 0.000 0.714 412 K HN 0.620 nan 8.250 nan 0.000 0.440 413 W N 1.987 123.309 121.300 0.036 0.000 2.338 413 W HA 0.282 4.993 4.660 0.084 0.000 0.307 413 W C -0.594 175.974 176.519 0.082 0.000 1.167 413 W CA -0.555 56.831 57.345 0.069 0.000 1.208 413 W CB 1.023 30.498 29.460 0.025 0.000 1.228 413 W HN 0.062 nan 8.180 nan 0.000 0.499 414 Q N 1.584 121.564 119.800 0.300 0.000 2.389 414 Q HA 0.202 4.578 4.340 0.060 0.000 0.277 414 Q C -0.473 175.606 176.000 0.133 0.000 1.082 414 Q CA -0.931 54.999 55.803 0.212 0.000 0.810 414 Q CB 2.485 31.376 28.738 0.256 0.000 1.374 414 Q HN 0.529 nan 8.270 nan 0.000 0.422 415 N N 1.666 120.344 118.700 -0.037 0.000 2.920 415 N HA 0.164 4.940 4.740 0.060 0.000 0.310 415 N C -1.567 173.744 175.510 -0.332 0.000 1.384 415 N CA 0.102 53.065 53.050 -0.146 0.000 1.083 415 N CB 0.399 38.766 38.487 -0.200 0.000 1.389 415 N HN 0.403 nan 8.380 nan 0.000 0.521 416 Y N -0.157 120.174 120.300 0.052 0.000 2.477 416 Y HA 0.408 4.966 4.550 0.015 0.000 0.347 416 Y C -0.008 175.912 175.900 0.033 0.000 0.981 416 Y CA -0.870 57.251 58.100 0.035 0.000 1.033 416 Y CB 1.307 39.784 38.460 0.027 0.000 1.245 416 Y HN -0.057 nan 8.280 nan 0.000 0.455 417 R N 0.481 121.095 120.500 0.189 0.000 2.410 417 R HA 0.239 4.615 4.340 0.060 0.000 0.288 417 R C 1.084 177.436 176.300 0.088 0.000 1.051 417 R CA 0.221 56.385 56.100 0.105 0.000 1.021 417 R CB 1.061 31.404 30.300 0.071 0.000 1.032 417 R HN 0.896 nan 8.270 nan 0.000 0.481 418 S N 0.636 116.367 115.700 0.052 0.000 2.423 418 S HA -0.156 4.350 4.470 0.060 0.000 0.231 418 S C 1.109 175.720 174.600 0.018 0.000 1.014 418 S CA 1.368 59.586 58.200 0.029 0.000 0.965 418 S CB -0.152 63.054 63.200 0.009 0.000 0.785 418 S HN 0.777 nan 8.310 nan 0.000 0.495 419 D N 0.447 120.858 120.400 0.018 0.000 2.349 419 D HA 0.247 4.923 4.640 0.060 0.000 0.224 419 D C 1.454 177.764 176.300 0.017 0.000 1.029 419 D CA 0.549 54.555 54.000 0.011 0.000 0.879 419 D CB -0.831 39.971 40.800 0.004 0.000 0.906 419 D HN 0.555 nan 8.370 nan 0.000 0.528 420 G N 0.125 108.944 108.800 0.031 0.000 2.189 420 G HA2 -0.367 3.629 3.960 0.060 0.000 0.267 420 G HA3 -0.367 3.629 3.960 0.060 0.000 0.267 420 G C 0.296 175.223 174.900 0.044 0.000 0.975 420 G CA 0.532 45.654 45.100 0.036 0.000 0.644 420 G HN 0.503 nan 8.290 nan 0.000 0.537 421 K N 0.840 121.265 120.400 0.040 0.000 2.138 421 K HA 0.439 4.795 4.320 0.060 0.000 0.251 421 K C -2.223 174.406 176.600 0.048 0.000 1.015 421 K CA -1.556 54.752 56.287 0.035 0.000 0.917 421 K CB 0.350 32.864 32.500 0.023 0.000 1.021 421 K HN 0.044 nan 8.250 nan 0.000 0.485 422 P HA -0.041 nan 4.420 nan 0.000 0.268 422 P C -0.672 176.647 177.300 0.032 0.000 1.205 422 P CA -0.408 62.714 63.100 0.036 0.000 0.771 422 P CB 0.508 32.221 31.700 0.021 0.000 0.858 423 V N -0.178 119.750 119.914 0.024 0.000 2.997 423 V HA 0.308 4.465 4.120 0.060 0.000 0.311 423 V C 1.525 177.635 176.094 0.027 0.000 1.066 423 V CA 0.249 62.562 62.300 0.021 0.000 1.039 423 V CB 0.840 32.659 31.823 -0.006 0.000 1.081 423 V HN 0.628 nan 8.190 nan 0.000 0.467 424 S N -0.538 115.193 115.700 0.052 0.000 2.428 424 S HA -0.064 4.442 4.470 0.060 0.000 0.230 424 S C 0.739 175.406 174.600 0.111 0.000 1.014 424 S CA 0.933 59.178 58.200 0.075 0.000 0.957 424 S CB -0.551 62.706 63.200 0.095 0.000 0.784 424 S HN 1.038 nan 8.310 nan 0.000 0.499 425 H N -1.221 117.844 119.070 -0.009 0.000 2.961 425 H HA 0.628 5.218 4.556 0.057 0.000 0.371 425 H C 0.368 175.638 175.328 -0.096 0.000 1.190 425 H CA 0.063 56.090 56.048 -0.036 0.000 1.138 425 H CB 1.990 31.758 29.762 0.010 0.000 1.816 425 H HN 0.104 nan 8.280 nan 0.000 0.551 426 A N 2.026 124.661 122.820 -0.307 0.000 2.123 426 A HA 0.030 4.386 4.320 0.060 0.000 0.214 426 A C 1.225 178.755 177.584 -0.090 0.000 1.152 426 A CA 1.478 53.407 52.037 -0.180 0.000 0.728 426 A CB 0.060 18.916 19.000 -0.240 0.000 0.814 426 A HN 0.680 nan 8.150 nan 0.000 0.464 427 T N -2.116 112.472 114.554 0.056 0.000 3.098 427 T HA 0.224 4.610 4.350 0.060 0.000 0.246 427 T C 0.026 174.568 174.700 -0.264 0.000 0.983 427 T CA 0.140 62.101 62.100 -0.230 0.000 1.094 427 T CB -0.132 68.397 68.868 -0.565 0.000 1.035 427 T HN 0.366 nan 8.240 nan 0.000 0.456 428 Y N 3.627 123.934 120.300 0.012 0.000 2.327 428 Y HA 0.401 4.986 4.550 0.058 0.000 0.336 428 Y C -2.361 173.506 175.900 -0.055 0.000 1.035 428 Y CA -3.007 55.018 58.100 -0.125 0.000 1.165 428 Y CB 0.590 38.872 38.460 -0.296 0.000 1.181 428 Y HN 0.045 nan 8.280 nan 0.000 0.494 429 P HA 0.062 nan 4.420 nan 0.000 0.277 429 P C -0.586 176.742 177.300 0.046 0.000 1.240 429 P CA -0.219 62.897 63.100 0.026 0.000 0.798 429 P CB 1.684 33.378 31.700 -0.010 0.000 0.979 430 D N -0.928 119.500 120.400 0.046 0.000 2.346 430 D HA 0.002 4.678 4.640 0.060 0.000 0.206 430 D C 0.203 176.544 176.300 0.069 0.000 1.001 430 D CA 0.808 54.842 54.000 0.057 0.000 0.871 430 D CB -0.528 40.305 40.800 0.055 0.000 0.943 430 D HN 0.313 nan 8.370 nan 0.000 0.518 431 T N 2.580 117.184 114.554 0.083 0.000 2.822 431 T HA 0.001 4.387 4.350 0.060 0.000 0.288 431 T C 0.084 174.868 174.700 0.140 0.000 0.991 431 T CA 0.047 62.230 62.100 0.138 0.000 1.176 431 T CB 0.466 69.462 68.868 0.213 0.000 0.951 431 T HN -0.062 nan 8.240 nan 0.000 0.526 432 D N 2.054 122.550 120.400 0.160 0.000 2.344 432 D HA 0.294 4.970 4.640 0.060 0.000 0.244 432 D C 0.513 176.948 176.300 0.226 0.000 1.134 432 D CA -0.440 53.647 54.000 0.144 0.000 0.930 432 D CB 0.736 41.631 40.800 0.159 0.000 1.175 432 D HN 0.427 nan 8.370 nan 0.000 0.437 433 I N 3.217 123.876 120.570 0.149 0.000 2.297 433 I HA 0.157 4.363 4.170 0.060 0.000 0.291 433 I C -1.909 174.390 176.117 0.305 0.000 1.033 433 I CA -1.754 59.695 61.300 0.248 0.000 1.253 433 I CB 1.350 39.282 38.000 -0.113 0.000 1.396 433 I HN 0.014 nan 8.210 nan 0.000 0.476 434 P HA 0.024 nan 4.420 nan 0.000 0.237 434 P C 0.846 178.408 177.300 0.437 0.000 1.788 434 P CA -0.270 63.014 63.100 0.308 0.000 1.061 434 P CB 0.688 32.496 31.700 0.180 0.000 1.967 435 L N 2.209 123.702 121.223 0.450 0.000 2.021 435 L HA -0.102 4.274 4.340 0.060 0.000 0.215 435 L C 0.443 177.759 176.870 0.743 0.000 1.074 435 L CA 2.079 57.285 54.840 0.610 0.000 0.760 435 L CB -0.791 41.610 42.059 0.570 0.000 0.889 435 L HN 0.039 nan 8.230 nan 0.000 0.433 436 F N 0.286 120.374 119.950 0.229 0.000 2.426 436 F HA 0.535 5.096 4.527 0.056 0.000 0.348 436 F C 0.305 176.193 175.800 0.146 0.000 1.124 436 F CA -0.885 57.219 58.000 0.174 0.000 1.008 436 F CB 0.961 40.022 39.000 0.102 0.000 1.139 436 F HN -0.113 nan 8.300 nan 0.000 0.452 437 R N 3.067 123.768 120.500 0.334 0.000 2.750 437 R HA 0.351 4.727 4.340 0.060 0.000 0.281 437 R C 0.669 177.099 176.300 0.217 0.000 0.972 437 R CA -1.048 55.203 56.100 0.251 0.000 0.912 437 R CB 2.341 32.818 30.300 0.295 0.000 1.187 437 R HN 0.576 nan 8.270 nan 0.000 0.464 438 L N 2.912 124.219 121.223 0.139 0.000 2.129 438 L HA -0.182 4.194 4.340 0.060 0.000 0.212 438 L C 2.000 179.044 176.870 0.291 0.000 1.087 438 L CA 2.368 57.312 54.840 0.173 0.000 0.757 438 L CB -0.584 41.604 42.059 0.215 0.000 0.896 438 L HN 0.911 nan 8.230 nan 0.000 0.434 439 A N -0.901 122.110 122.820 0.320 0.000 2.024 439 A HA -0.290 4.066 4.320 0.060 0.000 0.220 439 A C 2.307 180.173 177.584 0.471 0.000 1.164 439 A CA 1.777 54.029 52.037 0.359 0.000 0.643 439 A CB -0.711 18.376 19.000 0.145 0.000 0.806 439 A HN 0.692 nan 8.150 nan 0.000 0.451 440 E N -0.071 120.464 120.200 0.557 0.000 2.106 440 E HA -0.104 4.282 4.350 0.060 0.000 0.192 440 E C 2.118 178.847 176.600 0.215 0.000 0.984 440 E CA 0.953 57.573 56.400 0.366 0.000 0.806 440 E CB -0.273 29.503 29.700 0.127 0.000 0.750 440 E HN 0.557 nan 8.360 nan 0.000 0.458 441 A N 0.247 123.169 122.820 0.170 0.000 1.883 441 A HA -0.201 4.155 4.320 0.060 0.000 0.217 441 A C 1.907 179.505 177.584 0.024 0.000 1.186 441 A CA 1.520 53.602 52.037 0.076 0.000 0.624 441 A CB -0.968 18.032 19.000 -0.000 0.000 0.822 441 A HN 0.426 nan 8.150 nan 0.000 0.444 442 Y N -0.358 119.994 120.300 0.086 0.000 2.145 442 Y HA -0.120 4.466 4.550 0.060 0.000 0.286 442 Y C 2.276 178.159 175.900 -0.027 0.000 1.145 442 Y CA 1.633 59.755 58.100 0.037 0.000 1.148 442 Y CB -0.405 38.070 38.460 0.025 0.000 0.981 442 Y HN 0.190 nan 8.280 nan 0.000 0.507 443 L N -1.195 120.046 121.223 0.030 0.000 2.093 443 L HA -0.215 4.161 4.340 0.060 0.000 0.208 443 L C 2.254 179.065 176.870 -0.099 0.000 1.085 443 L CA 1.515 56.172 54.840 -0.306 0.000 0.755 443 L CB -0.588 40.859 42.059 -1.019 0.000 0.904 443 L HN 0.240 nan 8.230 nan 0.000 0.435 444 T N -1.048 113.580 114.554 0.124 0.000 2.708 444 T HA -0.238 4.148 4.350 0.060 0.000 0.266 444 T C 1.993 176.841 174.700 0.246 0.000 1.037 444 T CA 1.314 63.622 62.100 0.347 0.000 1.146 444 T CB -0.154 68.907 68.868 0.321 0.000 0.865 444 T HN 0.250 nan 8.240 nan 0.000 0.435 445 R N 0.680 121.273 120.500 0.156 0.000 2.092 445 R HA 0.026 4.402 4.340 0.060 0.000 0.231 445 R C 2.582 178.959 176.300 0.127 0.000 1.119 445 R CA 1.166 57.341 56.100 0.124 0.000 0.970 445 R CB -0.383 29.952 30.300 0.058 0.000 0.864 445 R HN 0.360 nan 8.270 nan 0.000 0.440 446 A N 1.016 123.907 122.820 0.119 0.000 1.865 446 A HA -0.255 4.101 4.320 0.060 0.000 0.217 446 A C 2.029 179.703 177.584 0.150 0.000 1.191 446 A CA 1.807 53.909 52.037 0.108 0.000 0.623 446 A CB -0.672 18.357 19.000 0.048 0.000 0.826 446 A HN 0.588 nan 8.150 nan 0.000 0.444 447 E N -0.276 120.038 120.200 0.189 0.000 2.051 447 E HA -0.115 4.271 4.350 0.060 0.000 0.192 447 E C 2.161 178.835 176.600 0.123 0.000 0.991 447 E CA 1.091 57.633 56.400 0.238 0.000 0.799 447 E CB -0.294 29.654 29.700 0.414 0.000 0.748 447 E HN 0.518 nan 8.360 nan 0.000 0.449 448 A N 1.172 124.073 122.820 0.136 0.000 1.883 448 A HA -0.193 4.163 4.320 0.060 0.000 0.217 448 A C 2.200 179.807 177.584 0.038 0.000 1.186 448 A CA 1.519 53.612 52.037 0.092 0.000 0.624 448 A CB -0.688 18.448 19.000 0.226 0.000 0.822 448 A HN 0.368 nan 8.150 nan 0.000 0.444 449 I N -1.960 118.661 120.570 0.086 0.000 2.179 449 I HA -0.227 3.979 4.170 0.060 0.000 0.242 449 I C 2.377 178.525 176.117 0.052 0.000 1.088 449 I CA 1.698 63.038 61.300 0.067 0.000 1.357 449 I CB -0.366 37.685 38.000 0.086 0.000 1.051 449 I HN 0.481 nan 8.210 nan 0.000 0.409 450 F N 2.176 122.100 119.950 -0.044 0.000 2.095 450 F HA -0.233 4.331 4.527 0.062 0.000 0.298 450 F C 2.671 178.401 175.800 -0.115 0.000 1.104 450 F CA 1.615 59.581 58.000 -0.056 0.000 1.232 450 F CB -0.298 38.684 39.000 -0.030 0.000 0.987 450 F HN -0.108 nan 8.300 nan 0.000 0.475 451 R N 0.444 120.811 120.500 -0.222 0.000 2.159 451 R HA -0.177 4.199 4.340 0.060 0.000 0.237 451 R C 1.971 178.079 176.300 -0.321 0.000 1.131 451 R CA 1.606 57.437 56.100 -0.448 0.000 0.982 451 R CB -0.988 28.734 30.300 -0.963 0.000 0.868 451 R HN 0.542 nan 8.270 nan 0.000 0.453 452 Q N -1.032 118.648 119.800 -0.199 0.000 2.425 452 Q HA 0.115 4.491 4.340 0.060 0.000 0.204 452 Q C 0.660 176.582 176.000 -0.130 0.000 0.933 452 Q CA 0.561 56.305 55.803 -0.097 0.000 0.939 452 Q CB 0.718 29.445 28.738 -0.019 0.000 1.044 452 Q HN 0.556 nan 8.270 nan 0.000 0.513 453 G N 0.009 108.679 108.800 -0.217 0.000 2.138 453 G HA2 -0.174 3.822 3.960 0.060 0.000 0.193 453 G HA3 -0.174 3.822 3.960 0.060 0.000 0.193 453 G C 0.214 175.044 174.900 -0.116 0.000 0.998 453 G CA -0.387 44.590 45.100 -0.204 0.000 0.668 453 G HN 0.494 nan 8.290 nan 0.000 0.516 454 G N -0.676 108.079 108.800 -0.075 0.000 2.557 454 G HA2 0.520 4.517 3.960 0.060 0.000 0.302 454 G HA3 0.520 4.517 3.960 0.060 0.000 0.302 454 G C -0.683 174.236 174.900 0.032 0.000 1.311 454 G CA 0.154 45.246 45.100 -0.013 0.000 1.030 454 G HN 0.305 nan 8.290 nan 0.000 0.509 455 D N -0.428 119.998 120.400 0.044 0.000 2.393 455 D HA 0.448 5.124 4.640 0.060 0.000 0.232 455 D C 0.926 177.275 176.300 0.082 0.000 1.192 455 D CA -0.009 54.031 54.000 0.066 0.000 0.882 455 D CB 0.953 41.780 40.800 0.045 0.000 1.038 455 D HN 0.332 nan 8.370 nan 0.000 0.499 456 A N 2.911 125.802 122.820 0.119 0.000 2.275 456 A HA 0.025 4.381 4.320 0.060 0.000 0.212 456 A C 1.999 179.624 177.584 0.069 0.000 1.201 456 A CA 0.676 52.778 52.037 0.109 0.000 0.843 456 A CB -0.552 18.541 19.000 0.156 0.000 0.873 456 A HN 0.634 nan 8.150 nan 0.000 0.492 457 T N -2.284 112.304 114.554 0.056 0.000 2.699 457 T HA -0.149 4.237 4.350 0.060 0.000 0.268 457 T C 1.935 176.647 174.700 0.021 0.000 1.036 457 T CA 1.878 63.994 62.100 0.027 0.000 1.147 457 T CB -0.978 67.904 68.868 0.023 0.000 0.862 457 T HN 0.399 nan 8.240 nan 0.000 0.446 458 G N 1.666 110.489 108.800 0.037 0.000 2.446 458 G HA2 -0.225 3.771 3.960 0.060 0.000 0.217 458 G HA3 -0.225 3.771 3.960 0.060 0.000 0.217 458 G C 1.421 176.352 174.900 0.052 0.000 1.168 458 G CA 1.065 46.190 45.100 0.041 0.000 0.771 458 G HN 0.493 nan 8.290 nan 0.000 0.551 459 D N 0.420 120.878 120.400 0.097 0.000 2.178 459 D HA -0.063 4.613 4.640 0.060 0.000 0.202 459 D C 2.545 178.870 176.300 0.042 0.000 0.974 459 D CA 0.345 54.445 54.000 0.166 0.000 0.841 459 D CB 0.001 40.933 40.800 0.219 0.000 0.953 459 D HN 0.197 nan 8.370 nan 0.000 0.478 460 I N 1.468 122.036 120.570 -0.003 0.000 2.233 460 I HA -0.160 4.046 4.170 0.060 0.000 0.243 460 I C 1.756 177.824 176.117 -0.081 0.000 1.093 460 I CA 0.863 62.128 61.300 -0.060 0.000 1.380 460 I CB -0.956 37.004 38.000 -0.066 0.000 1.067 460 I HN -0.017 nan 8.210 nan 0.000 0.413 461 N N 0.803 119.465 118.700 -0.063 0.000 2.453 461 N HA -0.183 4.593 4.740 0.060 0.000 0.183 461 N C 1.722 177.169 175.510 -0.104 0.000 1.041 461 N CA 0.629 53.636 53.050 -0.071 0.000 0.900 461 N CB -0.067 38.393 38.487 -0.046 0.000 0.961 461 N HN 0.356 nan 8.380 nan 0.000 0.443 462 E N 0.836 120.947 120.200 -0.149 0.000 2.152 462 E HA 0.038 4.424 4.350 0.060 0.000 0.192 462 E C 1.875 178.303 176.600 -0.287 0.000 0.983 462 E CA 0.639 56.881 56.400 -0.264 0.000 0.818 462 E CB -0.040 29.369 29.700 -0.486 0.000 0.758 462 E HN 0.316 nan 8.360 nan 0.000 0.467 463 L N -0.537 120.543 121.223 -0.239 0.000 2.162 463 L HA 0.076 4.452 4.340 0.060 0.000 0.205 463 L C 2.429 179.226 176.870 -0.122 0.000 1.086 463 L CA 0.599 55.334 54.840 -0.174 0.000 0.778 463 L CB -0.204 41.772 42.059 -0.137 0.000 0.928 463 L HN 0.003 nan 8.230 nan 0.000 0.446 464 R N 0.245 120.676 120.500 -0.114 0.000 2.115 464 R HA -0.139 4.237 4.340 0.060 0.000 0.226 464 R C 2.230 178.482 176.300 -0.080 0.000 1.100 464 R CA 0.931 56.975 56.100 -0.094 0.000 0.980 464 R CB -0.129 30.119 30.300 -0.087 0.000 0.875 464 R HN 0.246 nan 8.270 nan 0.000 0.445 465 K N 0.905 121.254 120.400 -0.084 0.000 2.057 465 K HA -0.118 4.238 4.320 0.060 0.000 0.206 465 K C 2.263 178.828 176.600 -0.059 0.000 1.050 465 K CA 0.839 57.086 56.287 -0.067 0.000 0.935 465 K CB 0.036 32.494 32.500 -0.069 0.000 0.715 465 K HN -0.069 nan 8.250 nan 0.000 0.439 466 R N 0.820 121.278 120.500 -0.071 0.000 2.120 466 R HA -0.071 4.305 4.340 0.060 0.000 0.234 466 R C 1.344 177.633 176.300 -0.019 0.000 1.123 466 R CA 1.622 57.697 56.100 -0.042 0.000 0.975 466 R CB -0.329 29.944 30.300 -0.044 0.000 0.866 466 R HN 0.235 nan 8.270 nan 0.000 0.446 467 A N 0.858 123.650 122.820 -0.045 0.000 2.278 467 A HA 0.093 4.450 4.320 0.060 0.000 0.212 467 A C 0.125 177.678 177.584 -0.052 0.000 1.213 467 A CA 0.030 52.029 52.037 -0.063 0.000 0.840 467 A CB -0.210 18.708 19.000 -0.137 0.000 0.866 467 A HN 0.534 nan 8.150 nan 0.000 0.489 468 N N -1.013 117.663 118.700 -0.040 0.000 2.721 468 N HA -0.164 4.612 4.740 0.060 0.000 0.249 468 N C -0.289 175.196 175.510 -0.042 0.000 1.072 468 N CA 0.946 53.975 53.050 -0.034 0.000 0.710 468 N CB -2.259 36.214 38.487 -0.023 0.000 0.993 468 N HN 0.535 nan 8.380 nan 0.000 0.547 469 C N 0.551 119.820 119.300 -0.051 0.000 2.642 469 C HA 0.101 4.597 4.460 0.060 0.000 0.420 469 C C 2.448 177.410 174.990 -0.047 0.000 1.349 469 C CA 0.288 59.274 59.018 -0.053 0.000 1.821 469 C CB 0.384 28.087 27.740 -0.061 0.000 2.637 469 C HN 0.564 nan 8.230 nan 0.000 0.605 470 T N 0.127 114.653 114.554 -0.047 0.000 3.043 470 T HA -0.049 4.338 4.350 0.060 0.000 0.263 470 T C 0.739 175.415 174.700 -0.040 0.000 1.094 470 T CA 0.528 62.605 62.100 -0.039 0.000 1.127 470 T CB 0.132 68.978 68.868 -0.037 0.000 0.905 470 T HN 0.736 nan 8.240 nan 0.000 0.490 471 R N 1.362 121.832 120.500 -0.049 0.000 2.295 471 R HA 0.382 4.758 4.340 0.060 0.000 0.324 471 R C -0.882 175.388 176.300 -0.050 0.000 0.968 471 R CA -0.720 55.351 56.100 -0.048 0.000 0.837 471 R CB 0.512 30.778 30.300 -0.057 0.000 1.133 471 R HN -0.031 nan 8.270 nan 0.000 0.450 472 K N 3.023 123.398 120.400 -0.042 0.000 2.110 472 K HA 0.257 4.613 4.320 0.060 0.000 0.263 472 K C -0.587 175.989 176.600 -0.040 0.000 0.975 472 K CA -0.800 55.462 56.287 -0.042 0.000 0.895 472 K CB 2.116 34.597 32.500 -0.033 0.000 1.060 472 K HN 0.334 nan 8.250 nan 0.000 0.448 473 V N 4.403 124.291 119.914 -0.044 0.000 2.470 473 V HA -0.020 4.137 4.120 0.060 0.000 0.276 473 V C 1.336 177.416 176.094 -0.023 0.000 1.040 473 V CA 0.052 62.327 62.300 -0.040 0.000 1.008 473 V CB 1.050 32.842 31.823 -0.052 0.000 0.990 473 V HN 0.585 nan 8.190 nan 0.000 0.477 474 Q N 2.665 122.455 119.800 -0.016 0.000 2.165 474 Q HA 0.070 4.446 4.340 0.060 0.000 0.197 474 Q C 0.989 176.993 176.000 0.007 0.000 0.952 474 Q CA 1.024 56.824 55.803 -0.004 0.000 0.848 474 Q CB 0.181 28.917 28.738 -0.003 0.000 0.931 474 Q HN 0.907 nan 8.270 nan 0.000 0.470 475 T N -2.318 112.240 114.554 0.008 0.000 2.912 475 T HA 0.624 5.011 4.350 0.060 0.000 0.299 475 T C -0.361 174.350 174.700 0.017 0.000 1.052 475 T CA -0.818 61.299 62.100 0.029 0.000 0.996 475 T CB 2.065 70.957 68.868 0.040 0.000 1.070 475 T HN -0.176 nan 8.240 nan 0.000 0.465 476 V N 3.378 123.319 119.914 0.045 0.000 2.567 476 V HA 0.765 4.922 4.120 0.060 0.000 0.289 476 V C 0.871 176.923 176.094 -0.070 0.000 1.049 476 V CA -0.253 62.020 62.300 -0.045 0.000 0.969 476 V CB 1.328 33.126 31.823 -0.043 0.000 0.995 476 V HN 1.304 nan 8.190 nan 0.000 0.471 477 T N -0.315 114.079 114.554 -0.267 0.000 2.865 477 T HA 0.400 4.786 4.350 0.060 0.000 0.294 477 T C 0.696 175.140 174.700 -0.427 0.000 1.119 477 T CA -0.367 61.605 62.100 -0.214 0.000 1.007 477 T CB 1.928 70.779 68.868 -0.029 0.000 1.225 477 T HN 0.631 nan 8.240 nan 0.000 0.515 478 E N 0.005 120.104 120.200 -0.168 0.000 2.085 478 E HA -0.265 4.121 4.350 0.060 0.000 0.194 478 E C 1.914 178.551 176.600 0.061 0.000 0.994 478 E CA 1.609 58.020 56.400 0.017 0.000 0.801 478 E CB -0.062 29.768 29.700 0.217 0.000 0.743 478 E HN 0.658 nan 8.360 nan 0.000 0.453 479 Q N 0.790 120.584 119.800 -0.010 0.000 2.084 479 Q HA -0.220 4.156 4.340 0.060 0.000 0.202 479 Q C 1.853 177.780 176.000 -0.121 0.000 0.978 479 Q CA 2.030 57.788 55.803 -0.074 0.000 0.844 479 Q CB -0.207 28.486 28.738 -0.075 0.000 0.898 479 Q HN 0.194 nan 8.270 nan 0.000 0.426 480 E N -0.340 119.785 120.200 -0.124 0.000 2.085 480 E HA -0.159 4.227 4.350 0.060 0.000 0.194 480 E C 1.770 178.285 176.600 -0.142 0.000 0.994 480 E CA 1.327 57.645 56.400 -0.138 0.000 0.801 480 E CB -0.330 29.287 29.700 -0.139 0.000 0.743 480 E HN 0.457 nan 8.360 nan 0.000 0.453 481 L N -0.315 120.829 121.223 -0.131 0.000 1.976 481 L HA -0.154 4.223 4.340 0.060 0.000 0.209 481 L C 2.464 179.326 176.870 -0.014 0.000 1.071 481 L CA 1.058 55.871 54.840 -0.045 0.000 0.746 481 L CB -0.501 41.630 42.059 0.120 0.000 0.890 481 L HN 0.240 nan 8.230 nan 0.000 0.432 482 I N 0.165 120.604 120.570 -0.217 0.000 2.454 482 I HA -0.276 3.930 4.170 0.060 0.000 0.254 482 I C 1.776 177.782 176.117 -0.185 0.000 1.156 482 I CA 1.616 62.638 61.300 -0.463 0.000 1.433 482 I CB -0.420 37.103 38.000 -0.796 0.000 1.082 482 I HN 0.194 nan 8.210 nan 0.000 0.432 483 D N -0.030 120.265 120.400 -0.175 0.000 2.149 483 D HA -0.159 4.517 4.640 0.060 0.000 0.201 483 D C 2.087 178.307 176.300 -0.134 0.000 0.972 483 D CA 0.877 54.776 54.000 -0.169 0.000 0.835 483 D CB -0.027 40.658 40.800 -0.191 0.000 0.966 483 D HN 0.354 nan 8.370 nan 0.000 0.476 484 E N -0.541 119.590 120.200 -0.115 0.000 2.106 484 E HA -0.119 4.267 4.350 0.060 0.000 0.192 484 E C 1.771 178.366 176.600 -0.008 0.000 0.984 484 E CA 0.931 57.259 56.400 -0.121 0.000 0.806 484 E CB -0.312 29.282 29.700 -0.176 0.000 0.750 484 E HN 0.383 nan 8.360 nan 0.000 0.458 485 W N 0.344 121.637 121.300 -0.012 0.000 2.363 485 W HA -0.099 4.596 4.660 0.058 0.000 0.296 485 W C 2.347 178.960 176.519 0.156 0.000 1.212 485 W CA 1.235 58.646 57.345 0.111 0.000 1.260 485 W CB -0.276 29.178 29.460 -0.011 0.000 1.131 485 W HN 0.166 nan 8.180 nan 0.000 0.530 486 A N 0.472 123.450 122.820 0.263 0.000 1.855 486 A HA -0.174 4.182 4.320 0.060 0.000 0.215 486 A C 1.948 179.679 177.584 0.246 0.000 1.191 486 A CA 1.582 53.740 52.037 0.202 0.000 0.613 486 A CB -0.766 18.250 19.000 0.027 0.000 0.829 486 A HN 0.248 nan 8.150 nan 0.000 0.442 487 R N -0.853 119.656 120.500 0.015 0.000 2.091 487 R HA -0.172 4.205 4.340 0.060 0.000 0.238 487 R C 2.266 178.728 176.300 0.270 0.000 1.136 487 R CA 1.684 57.758 56.100 -0.044 0.000 0.959 487 R CB -0.223 29.871 30.300 -0.342 0.000 0.856 487 R HN 0.616 nan 8.270 nan 0.000 0.437 488 E N -0.108 120.190 120.200 0.164 0.000 2.076 488 E HA -0.077 4.309 4.350 0.060 0.000 0.190 488 E C 0.613 177.180 176.600 -0.054 0.000 0.979 488 E CA 1.205 57.627 56.400 0.038 0.000 0.807 488 E CB 0.152 29.797 29.700 -0.092 0.000 0.761 488 E HN 0.239 nan 8.360 nan 0.000 0.454 489 F N -0.166 119.975 119.950 0.320 0.000 2.683 489 F HA 0.211 4.780 4.527 0.070 0.000 0.306 489 F C -0.370 175.552 175.800 0.204 0.000 1.102 489 F CA -0.902 57.259 58.000 0.268 0.000 1.244 489 F CB -0.167 39.045 39.000 0.353 0.000 1.029 489 F HN -0.076 nan 8.300 nan 0.000 0.545 490 Y N -0.552 119.948 120.300 0.333 0.000 2.805 490 Y HA 0.176 4.762 4.550 0.061 0.000 0.337 490 Y C 0.953 177.047 175.900 0.324 0.000 1.252 490 Y CA -1.343 56.920 58.100 0.272 0.000 1.515 490 Y CB 0.206 38.803 38.460 0.227 0.000 1.305 490 Y HN 0.136 nan 8.280 nan 0.000 0.600 491 L N 2.149 123.620 121.223 0.412 0.000 3.898 491 L HA -0.266 4.110 4.340 0.060 0.000 0.407 491 L C 0.142 177.472 176.870 0.766 0.000 1.207 491 L CA 1.242 56.429 54.840 0.578 0.000 0.931 491 L CB -1.338 41.115 42.059 0.658 0.000 2.014 491 L HN 0.968 nan 8.230 nan 0.000 0.858 492 E N -0.769 119.771 120.200 0.567 0.000 2.624 492 E HA 0.299 4.686 4.350 0.060 0.000 0.210 492 E C 1.354 178.270 176.600 0.526 0.000 0.997 492 E CA 0.488 57.311 56.400 0.706 0.000 0.999 492 E CB 0.566 30.674 29.700 0.681 0.000 1.040 492 E HN 0.582 nan 8.360 nan 0.000 0.469 493 G N 3.019 111.953 108.800 0.223 0.000 2.198 493 G HA2 -0.348 3.648 3.960 0.060 0.000 0.257 493 G HA3 -0.348 3.648 3.960 0.060 0.000 0.257 493 G C 0.769 175.667 174.900 -0.003 0.000 1.042 493 G CA 0.946 46.005 45.100 -0.068 0.000 0.791 493 G HN 0.446 nan 8.290 nan 0.000 0.502 494 R N -1.781 118.731 120.500 0.019 0.000 2.556 494 R HA 0.414 4.790 4.340 0.060 0.000 0.276 494 R C 1.868 178.126 176.300 -0.070 0.000 0.931 494 R CA 0.435 56.532 56.100 -0.004 0.000 1.061 494 R CB -0.091 30.196 30.300 -0.022 0.000 1.432 494 R HN 0.102 nan 8.270 nan 0.000 0.547 495 R N 2.625 123.091 120.500 -0.057 0.000 2.162 495 R HA -0.169 4.207 4.340 0.060 0.000 0.245 495 R C 2.175 178.396 176.300 -0.132 0.000 1.129 495 R CA 2.573 58.628 56.100 -0.075 0.000 0.940 495 R CB -0.663 29.602 30.300 -0.058 0.000 0.875 495 R HN 0.384 nan 8.270 nan 0.000 0.437 496 R N -0.479 119.918 120.500 -0.173 0.000 2.112 496 R HA -0.178 4.199 4.340 0.060 0.000 0.242 496 R C 2.336 178.450 176.300 -0.311 0.000 1.137 496 R CA 2.248 58.146 56.100 -0.336 0.000 0.944 496 R CB -0.810 29.236 30.300 -0.424 0.000 0.857 496 R HN 0.374 nan 8.270 nan 0.000 0.435 497 S N 0.270 115.852 115.700 -0.196 0.000 2.370 497 S HA -0.170 4.336 4.470 0.060 0.000 0.226 497 S C 1.383 175.929 174.600 -0.089 0.000 1.033 497 S CA 1.847 59.985 58.200 -0.103 0.000 1.011 497 S CB -0.338 62.874 63.200 0.019 0.000 0.852 497 S HN 0.451 nan 8.310 nan 0.000 0.457 498 D N 1.067 121.365 120.400 -0.169 0.000 2.117 498 D HA -0.021 4.655 4.640 0.060 0.000 0.198 498 D C 2.032 178.330 176.300 -0.004 0.000 0.982 498 D CA 0.908 54.777 54.000 -0.217 0.000 0.828 498 D CB -0.390 40.094 40.800 -0.527 0.000 0.967 498 D HN 0.404 nan 8.370 nan 0.000 0.464 499 L N 0.572 121.794 121.223 -0.003 0.000 2.046 499 L HA -0.142 4.234 4.340 0.060 0.000 0.208 499 L C 2.599 179.632 176.870 0.271 0.000 1.077 499 L CA 0.577 55.520 54.840 0.172 0.000 0.747 499 L CB -0.385 41.829 42.059 0.257 0.000 0.896 499 L HN -0.071 nan 8.230 nan 0.000 0.432 500 V N -0.096 119.909 119.914 0.151 0.000 2.295 500 V HA -0.314 3.842 4.120 0.060 0.000 0.246 500 V C 2.681 178.876 176.094 0.168 0.000 1.049 500 V CA 1.953 64.356 62.300 0.172 0.000 1.024 500 V CB -0.629 31.227 31.823 0.055 0.000 0.648 500 V HN 0.448 nan 8.190 nan 0.000 0.447 501 R N -0.760 119.824 120.500 0.139 0.000 2.105 501 R HA -0.164 4.212 4.340 0.060 0.000 0.239 501 R C 1.932 178.301 176.300 0.115 0.000 1.135 501 R CA 1.824 57.983 56.100 0.097 0.000 0.967 501 R CB -0.236 30.108 30.300 0.074 0.000 0.861 501 R HN 0.457 nan 8.270 nan 0.000 0.442 502 F N 0.246 120.238 119.950 0.071 0.000 2.811 502 F HA 0.247 4.811 4.527 0.062 0.000 0.301 502 F C 1.377 177.253 175.800 0.127 0.000 1.151 502 F CA 0.810 58.871 58.000 0.101 0.000 1.412 502 F CB 0.285 39.344 39.000 0.097 0.000 1.113 502 F HN 0.274 nan 8.300 nan 0.000 0.579 503 G N 0.868 109.828 108.800 0.267 0.000 2.323 503 G HA2 -0.333 3.663 3.960 0.060 0.000 0.292 503 G HA3 -0.333 3.663 3.960 0.060 0.000 0.292 503 G C 0.707 175.764 174.900 0.262 0.000 1.040 503 G CA 0.665 45.897 45.100 0.221 0.000 0.942 503 G HN 0.446 nan 8.290 nan 0.000 0.506 504 M N -1.597 118.214 119.600 0.352 0.000 2.289 504 M HA 0.315 4.831 4.480 0.060 0.000 0.335 504 M C 1.689 178.278 176.300 0.482 0.000 0.961 504 M CA -0.328 55.218 55.300 0.410 0.000 1.018 504 M CB 0.269 33.183 32.600 0.522 0.000 1.678 504 M HN 0.188 nan 8.290 nan 0.000 0.589 505 F N 2.083 122.202 119.950 0.281 0.000 2.113 505 F HA -0.151 4.412 4.527 0.060 0.000 0.297 505 F C 2.387 178.296 175.800 0.181 0.000 1.103 505 F CA 2.293 60.477 58.000 0.307 0.000 1.248 505 F CB -0.160 38.968 39.000 0.213 0.000 0.999 505 F HN 0.165 nan 8.300 nan 0.000 0.475 506 T N -3.530 110.979 114.554 -0.075 0.000 2.990 506 T HA 0.164 4.550 4.350 0.060 0.000 0.249 506 T C 1.126 175.692 174.700 -0.222 0.000 1.039 506 T CA 0.405 62.327 62.100 -0.296 0.000 1.036 506 T CB -1.076 67.686 68.868 -0.178 0.000 0.994 506 T HN 0.302 nan 8.240 nan 0.000 0.489 507 T N 0.794 115.297 114.554 -0.084 0.000 2.729 507 T HA 0.291 4.677 4.350 0.060 0.000 0.298 507 T C 0.861 175.505 174.700 -0.093 0.000 1.013 507 T CA -0.617 61.444 62.100 -0.066 0.000 0.957 507 T CB 0.322 69.202 68.868 0.020 0.000 1.130 507 T HN -0.022 nan 8.240 nan 0.000 0.526 508 N N -0.538 118.126 118.700 -0.059 0.000 2.398 508 N HA 0.052 4.828 4.740 0.060 0.000 0.188 508 N C 1.456 176.979 175.510 0.022 0.000 1.122 508 N CA 0.085 53.101 53.050 -0.056 0.000 0.866 508 N CB -0.082 38.373 38.487 -0.053 0.000 0.970 508 N HN 0.635 nan 8.380 nan 0.000 0.462 509 K N -0.200 120.244 120.400 0.074 0.000 2.209 509 K HA -0.105 4.251 4.320 0.060 0.000 0.204 509 K C -0.226 176.514 176.600 0.233 0.000 1.048 509 K CA 0.922 57.290 56.287 0.136 0.000 0.940 509 K CB 0.234 32.830 32.500 0.160 0.000 0.729 509 K HN 0.245 nan 8.250 nan 0.000 0.451 510 Y N 0.167 120.505 120.300 0.062 0.000 2.323 510 Y HA 0.286 4.871 4.550 0.059 0.000 0.322 510 Y C -1.834 174.081 175.900 0.025 0.000 1.133 510 Y CA -1.314 56.856 58.100 0.117 0.000 1.093 510 Y CB 0.989 39.602 38.460 0.256 0.000 1.203 510 Y HN -0.242 nan 8.280 nan 0.000 0.427 511 L N 6.567 127.822 121.223 0.052 0.000 2.322 511 L HA 0.506 4.882 4.340 0.060 0.000 0.281 511 L C -1.143 175.588 176.870 -0.233 0.000 1.014 511 L CA -0.725 53.912 54.840 -0.339 0.000 0.815 511 L CB 1.232 43.151 42.059 -0.233 0.000 1.247 511 L HN 0.682 nan 8.230 nan 0.000 0.421 512 W N 1.645 122.729 121.300 -0.360 0.000 2.902 512 W HA 0.500 5.199 4.660 0.064 0.000 0.346 512 W C -0.567 175.851 176.519 -0.169 0.000 1.139 512 W CA -1.166 56.033 57.345 -0.244 0.000 1.139 512 W CB 0.236 29.495 29.460 -0.335 0.000 1.439 512 W HN 0.479 nan 8.180 nan 0.000 0.558 513 D N 0.127 120.618 120.400 0.152 0.000 2.493 513 D HA -0.119 4.557 4.640 0.060 0.000 0.240 513 D C -0.087 176.276 176.300 0.105 0.000 1.142 513 D CA 0.220 54.190 54.000 -0.050 0.000 0.872 513 D CB 0.135 40.933 40.800 -0.004 0.000 1.173 513 D HN 0.857 nan 8.370 nan 0.000 0.467 514 W N -0.383 120.918 121.300 0.001 0.000 2.303 514 W HA -0.239 4.457 4.660 0.059 0.000 0.267 514 W C 0.650 177.109 176.519 -0.099 0.000 1.054 514 W CA 0.640 57.978 57.345 -0.012 0.000 0.501 514 W CB -1.577 27.926 29.460 0.071 0.000 2.076 514 W HN 0.486 nan 8.180 nan 0.000 1.317 515 K N 1.398 121.660 120.400 -0.229 0.000 2.326 515 K HA 0.411 4.767 4.320 0.060 0.000 0.275 515 K C 1.401 177.750 176.600 -0.418 0.000 1.018 515 K CA 0.880 56.831 56.287 -0.559 0.000 0.962 515 K CB 0.470 32.009 32.500 -1.601 0.000 0.953 515 K HN 0.415 nan 8.250 nan 0.000 0.475 516 G N 2.483 111.053 108.800 -0.384 0.000 2.166 516 G HA2 -0.290 3.706 3.960 0.060 0.000 0.260 516 G HA3 -0.290 3.706 3.960 0.060 0.000 0.260 516 G C 0.792 175.569 174.900 -0.206 0.000 0.986 516 G CA 0.561 45.451 45.100 -0.350 0.000 0.683 516 G HN 1.531 nan 8.290 nan 0.000 0.527 517 G N -1.788 106.963 108.800 -0.081 0.000 2.199 517 G HA2 0.184 4.180 3.960 0.060 0.000 0.254 517 G HA3 0.184 4.180 3.960 0.060 0.000 0.254 517 G C 0.718 175.670 174.900 0.087 0.000 0.982 517 G CA 1.248 46.376 45.100 0.046 0.000 0.632 517 G HN 2.315 nan 8.290 nan 0.000 0.529 518 A N 0.395 123.172 122.820 -0.072 0.000 2.309 518 A HA 0.784 5.140 4.320 0.060 0.000 0.298 518 A C 1.276 178.598 177.584 -0.436 0.000 1.165 518 A CA 0.647 52.575 52.037 -0.181 0.000 0.821 518 A CB 0.731 19.600 19.000 -0.219 0.000 1.102 518 A HN 0.790 nan 8.150 nan 0.000 0.500 519 M N 2.149 121.322 119.600 -0.712 0.000 2.089 519 M HA -0.205 4.311 4.480 0.060 0.000 0.257 519 M C 1.456 177.168 176.300 -0.980 0.000 1.071 519 M CA 2.313 56.734 55.300 -1.466 0.000 1.096 519 M CB -0.195 31.844 32.600 -0.934 0.000 1.330 519 M HN 0.931 nan 8.290 nan 0.000 0.403 520 N N -0.165 118.212 118.700 -0.538 0.000 2.398 520 N HA 0.074 4.850 4.740 0.060 0.000 0.188 520 N C -0.137 175.176 175.510 -0.329 0.000 1.122 520 N CA 0.733 53.566 53.050 -0.362 0.000 0.866 520 N CB 0.413 38.756 38.487 -0.240 0.000 0.970 520 N HN 0.547 nan 8.380 nan 0.000 0.462 521 G N 0.388 108.957 108.800 -0.385 0.000 3.209 521 G HA2 -0.142 3.855 3.960 0.060 0.000 0.686 521 G HA3 -0.142 3.855 3.960 0.060 0.000 0.686 521 G C -0.860 173.819 174.900 -0.368 0.000 1.065 521 G CA -0.285 44.562 45.100 -0.421 0.000 0.812 521 G HN 0.190 nan 8.290 nan 0.000 0.573 522 T N 0.698 115.015 114.554 -0.395 0.000 2.900 522 T HA 0.829 5.215 4.350 0.060 0.000 0.303 522 T C 0.909 175.380 174.700 -0.382 0.000 1.142 522 T CA 0.678 62.584 62.100 -0.323 0.000 1.007 522 T CB 1.346 70.067 68.868 -0.245 0.000 1.156 522 T HN 2.112 nan 8.240 nan 0.000 0.490 523 S N 1.607 117.118 115.700 -0.315 0.000 2.617 523 S HA 0.721 5.227 4.470 0.060 0.000 0.259 523 S C 0.325 174.732 174.600 -0.322 0.000 1.301 523 S CA 0.001 58.007 58.200 -0.324 0.000 0.984 523 S CB 0.590 63.653 63.200 -0.228 0.000 0.954 523 S HN 1.270 nan 8.310 nan 0.000 0.572 524 V N -3.273 116.438 119.914 -0.337 0.000 3.182 524 V HA 0.908 5.064 4.120 0.060 0.000 0.308 524 V C 0.035 175.960 176.094 -0.282 0.000 1.240 524 V CA -1.153 60.941 62.300 -0.343 0.000 1.063 524 V CB 0.848 32.357 31.823 -0.523 0.000 1.076 524 V HN 1.452 nan 8.190 nan 0.000 0.446 525 A N 1.252 123.895 122.820 -0.296 0.000 2.546 525 A HA 0.408 4.764 4.320 0.060 0.000 0.243 525 A C 1.619 178.957 177.584 -0.410 0.000 1.063 525 A CA 0.564 52.358 52.037 -0.405 0.000 0.757 525 A CB 0.022 18.549 19.000 -0.789 0.000 0.991 525 A HN 2.105 nan 8.150 nan 0.000 0.503 526 S N 2.193 117.761 115.700 -0.220 0.000 2.419 526 S HA -0.272 4.234 4.470 0.060 0.000 0.235 526 S C 1.423 175.990 174.600 -0.055 0.000 1.019 526 S CA 1.773 59.918 58.200 -0.092 0.000 0.982 526 S CB -0.898 62.295 63.200 -0.012 0.000 0.789 526 S HN 1.269 nan 8.310 nan 0.000 0.490 527 Y N -0.613 119.633 120.300 -0.089 0.000 2.680 527 Y HA 0.262 4.848 4.550 0.060 0.000 0.303 527 Y C 1.303 177.110 175.900 -0.155 0.000 1.166 527 Y CA -0.595 57.413 58.100 -0.152 0.000 1.344 527 Y CB -1.140 37.122 38.460 -0.330 0.000 1.002 527 Y HN 0.206 nan 8.280 nan 0.000 0.537 528 Y N 0.959 121.127 120.300 -0.219 0.000 2.490 528 Y HA 0.098 4.685 4.550 0.060 0.000 0.281 528 Y C 1.401 177.460 175.900 0.266 0.000 1.174 528 Y CA -0.091 57.977 58.100 -0.054 0.000 1.295 528 Y CB -0.272 37.905 38.460 -0.471 0.000 1.062 528 Y HN 0.298 nan 8.280 nan 0.000 0.522 529 N N 0.536 119.466 118.700 0.383 0.000 2.550 529 N HA -0.051 4.725 4.740 0.060 0.000 0.186 529 N C -0.221 175.470 175.510 0.300 0.000 1.110 529 N CA 0.834 54.134 53.050 0.416 0.000 0.912 529 N CB 0.163 38.825 38.487 0.293 0.000 0.968 529 N HN 0.303 nan 8.380 nan 0.000 0.448 530 K N 0.042 120.647 120.400 0.343 0.000 2.482 530 K HA 0.253 4.609 4.320 0.060 0.000 0.251 530 K C -1.094 175.726 176.600 0.366 0.000 0.936 530 K CA -0.608 55.850 56.287 0.285 0.000 0.791 530 K CB 1.711 34.389 32.500 0.297 0.000 1.213 530 K HN -0.126 nan 8.250 nan 0.000 0.428 531 Y N 2.952 123.291 120.300 0.065 0.000 2.426 531 Y HA 0.063 4.649 4.550 0.060 0.000 0.344 531 Y C -1.640 174.246 175.900 -0.022 0.000 1.256 531 Y CA -0.928 57.144 58.100 -0.047 0.000 1.451 531 Y CB 0.284 38.344 38.460 -0.666 0.000 1.342 531 Y HN 0.426 nan 8.280 nan 0.000 0.600 532 P HA 0.113 nan 4.420 nan 0.000 0.278 532 P C -0.778 176.514 177.300 -0.014 0.000 1.258 532 P CA -0.209 62.583 63.100 -0.513 0.000 0.811 532 P CB 1.129 32.174 31.700 -1.091 0.000 1.063 533 I N 1.735 122.230 120.570 -0.126 0.000 2.416 533 I HA 0.169 4.375 4.170 0.060 0.000 0.288 533 I C -2.030 173.874 176.117 -0.354 0.000 1.051 533 I CA -2.591 58.527 61.300 -0.302 0.000 1.375 533 I CB -0.167 37.682 38.000 -0.252 0.000 1.407 533 I HN 0.127 nan 8.210 nan 0.000 0.516 534 P HA -0.071 nan 4.420 nan 0.000 0.260 534 P C 1.171 178.332 177.300 -0.232 0.000 1.172 534 P CA 0.310 63.215 63.100 -0.325 0.000 0.760 534 P CB 0.669 32.142 31.700 -0.378 0.000 0.773 535 V N 3.765 123.603 119.914 -0.128 0.000 2.688 535 V HA -0.260 3.896 4.120 0.060 0.000 0.256 535 V C 1.954 178.006 176.094 -0.069 0.000 1.084 535 V CA 2.783 65.034 62.300 -0.082 0.000 1.103 535 V CB -0.934 30.867 31.823 -0.038 0.000 0.688 535 V HN 0.707 nan 8.190 nan 0.000 0.480 536 S N -0.699 114.961 115.700 -0.067 0.000 2.368 536 S HA -0.232 4.275 4.470 0.060 0.000 0.224 536 S C 1.806 176.383 174.600 -0.039 0.000 1.029 536 S CA 1.646 59.825 58.200 -0.035 0.000 0.988 536 S CB -0.627 62.567 63.200 -0.009 0.000 0.838 536 S HN 0.708 nan 8.310 nan 0.000 0.462 537 D N 0.813 121.166 120.400 -0.078 0.000 2.277 537 D HA 0.066 4.742 4.640 0.060 0.000 0.208 537 D C 1.729 177.994 176.300 -0.058 0.000 0.962 537 D CA 0.481 54.454 54.000 -0.046 0.000 0.865 537 D CB -0.183 40.591 40.800 -0.042 0.000 0.939 537 D HN 0.317 nan 8.370 nan 0.000 0.510 538 I N 0.930 121.447 120.570 -0.089 0.000 2.315 538 I HA -0.157 4.049 4.170 0.060 0.000 0.248 538 I C 1.418 177.513 176.117 -0.037 0.000 1.117 538 I CA 0.930 62.191 61.300 -0.065 0.000 1.404 538 I CB -0.809 37.150 38.000 -0.069 0.000 1.071 538 I HN 0.116 nan 8.210 nan 0.000 0.419 539 N N 0.721 119.401 118.700 -0.032 0.000 2.446 539 N HA -0.052 4.724 4.740 0.060 0.000 0.179 539 N C 1.319 176.821 175.510 -0.014 0.000 1.054 539 N CA 0.657 53.695 53.050 -0.020 0.000 0.905 539 N CB -0.231 38.246 38.487 -0.016 0.000 0.973 539 N HN 0.546 nan 8.380 nan 0.000 0.448 540 N N -0.312 118.380 118.700 -0.012 0.000 2.454 540 N HA 0.004 4.780 4.740 0.060 0.000 0.177 540 N C -0.164 175.342 175.510 -0.007 0.000 1.049 540 N CA 0.064 53.110 53.050 -0.006 0.000 0.887 540 N CB 0.349 38.838 38.487 0.003 0.000 1.095 540 N HN -0.026 nan 8.380 nan 0.000 0.446 541 N N 1.474 120.170 118.700 -0.008 0.000 2.626 541 N HA 0.089 4.865 4.740 0.060 0.000 0.242 541 N C 0.463 175.965 175.510 -0.013 0.000 1.005 541 N CA -0.311 52.734 53.050 -0.008 0.000 0.905 541 N CB 0.690 39.177 38.487 0.001 0.000 1.128 541 N HN 0.178 nan 8.380 nan 0.000 0.512 542 R N 2.301 122.793 120.500 -0.013 0.000 2.341 542 R HA -0.029 4.347 4.340 0.060 0.000 0.213 542 R C 0.122 176.414 176.300 -0.013 0.000 1.082 542 R CA 1.174 57.266 56.100 -0.013 0.000 1.017 542 R CB -0.322 29.972 30.300 -0.012 0.000 0.860 542 R HN 0.439 nan 8.270 nan 0.000 0.473 543 N N -0.334 118.359 118.700 -0.013 0.000 2.416 543 N HA 0.035 4.811 4.740 0.060 0.000 0.177 543 N C -0.078 175.424 175.510 -0.014 0.000 1.036 543 N CA 0.108 53.151 53.050 -0.012 0.000 0.901 543 N CB 0.130 38.610 38.487 -0.012 0.000 0.976 543 N HN 0.084 nan 8.380 nan 0.000 0.444 544 M N 0.971 120.562 119.600 -0.015 0.000 2.249 544 M HA 0.195 4.711 4.480 0.060 0.000 0.351 544 M C 0.139 176.428 176.300 -0.019 0.000 1.180 544 M CA -0.394 54.895 55.300 -0.017 0.000 1.127 544 M CB 1.026 33.614 32.600 -0.020 0.000 1.546 544 M HN -0.078 nan 8.290 nan 0.000 0.461 545 S N 1.954 117.646 115.700 -0.012 0.000 2.500 545 S HA 0.547 5.053 4.470 0.060 0.000 0.301 545 S C -0.588 174.013 174.600 0.000 0.000 1.092 545 S CA -0.891 57.306 58.200 -0.006 0.000 1.030 545 S CB 2.124 65.325 63.200 0.002 0.000 1.031 545 S HN 0.576 nan 8.310 nan 0.000 0.483 546 Q N 2.417 122.216 119.800 -0.001 0.000 2.395 546 Q HA 0.248 4.625 4.340 0.060 0.000 0.271 546 Q C -0.181 175.854 176.000 0.059 0.000 1.026 546 Q CA 0.533 56.343 55.803 0.011 0.000 0.900 546 Q CB 0.320 29.065 28.738 0.011 0.000 1.266 546 Q HN 0.755 nan 8.270 nan 0.000 0.430 547 N N 2.318 121.084 118.700 0.111 0.000 2.444 547 N HA 0.020 4.796 4.740 0.060 0.000 0.255 547 N C -0.668 174.951 175.510 0.182 0.000 1.255 547 N CA -0.020 53.139 53.050 0.181 0.000 0.933 547 N CB 0.451 39.105 38.487 0.279 0.000 1.143 547 N HN 0.589 nan 8.380 nan 0.000 0.453 548 E N -0.214 120.050 120.200 0.107 0.000 2.442 548 E HA 0.179 4.565 4.350 0.060 0.000 0.262 548 E C 0.881 177.356 176.600 -0.210 0.000 1.004 548 E CA 0.674 57.068 56.400 -0.010 0.000 0.928 548 E CB 0.325 30.032 29.700 0.012 0.000 0.937 548 E HN 0.788 nan 8.360 nan 0.000 0.446 549 G N 2.404 110.929 108.800 -0.459 0.000 2.475 549 G HA2 -0.275 3.721 3.960 0.060 0.000 0.209 549 G HA3 -0.275 3.721 3.960 0.060 0.000 0.209 549 G C -0.309 173.759 174.900 -1.387 0.000 1.127 549 G CA -0.311 44.020 45.100 -1.283 0.000 0.681 549 G HN 0.495 nan 8.290 nan 0.000 0.517 550 Y N 2.166 122.043 120.300 -0.705 0.000 2.379 550 Y HA 0.604 5.190 4.550 0.060 0.000 0.337 550 Y C 1.224 176.985 175.900 -0.232 0.000 1.238 550 Y CA 0.286 58.148 58.100 -0.397 0.000 1.405 550 Y CB 0.680 39.034 38.460 -0.176 0.000 1.310 550 Y HN 0.233 nan 8.280 nan 0.000 0.569 551 K N 0.000 120.406 120.400 0.009 0.000 2.780 551 K HA 0.000 4.356 4.320 0.060 0.000 0.191 551 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 551 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543