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 1mkq_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WYTSGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRCGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE ADYVRTFFQR LNMNDREVVA LMGAHALGKT HLKNSGYEGP WGAANNVFTN DATA SEQUENCE EFYLNLLNED WKLEKNDANN EQWDSKSGYM MLPTDYSLIQ DPKYLSIVKE DATA SEQUENCE YANDQDKFFK DFSKAFEKLL ENGITFPKDA PSPFIFKTLE EQGL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.683 174.700 -0.028 0.000 1.109 1 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 2 T N 4.206 118.742 114.554 -0.030 0.000 2.928 2 T HA 0.385 4.541 4.350 -0.323 0.000 0.305 2 T C -2.257 172.412 174.700 -0.051 0.000 1.035 2 T CA -0.218 61.859 62.100 -0.038 0.000 1.145 2 T CB 0.191 69.036 68.868 -0.038 0.000 0.963 2 T HN 0.586 nan 8.240 nan 0.000 0.545 3 P HA 0.092 nan 4.420 nan 0.000 0.263 3 P C 0.157 177.386 177.300 -0.118 0.000 1.276 3 P CA -0.206 62.848 63.100 -0.077 0.000 0.986 3 P CB -0.251 31.409 31.700 -0.067 0.000 1.105 4 L N 2.118 123.246 121.223 -0.158 0.000 2.473 4 L HA 0.386 4.532 4.340 -0.323 0.000 0.268 4 L C 0.192 176.818 176.870 -0.407 0.000 1.215 4 L CA -0.762 53.935 54.840 -0.238 0.000 0.823 4 L CB -0.039 41.887 42.059 -0.221 0.000 1.099 4 L HN -0.020 nan 8.230 nan 0.000 0.483 5 V N 0.717 120.409 119.914 -0.370 0.000 2.539 5 V HA 0.302 4.228 4.120 -0.323 0.000 0.292 5 V C -0.200 175.571 176.094 -0.537 0.000 1.045 5 V CA -0.406 61.662 62.300 -0.387 0.000 0.945 5 V CB 1.083 32.778 31.823 -0.213 0.000 0.993 5 V HN 0.648 nan 8.190 nan 0.000 0.464 6 H N 2.861 121.693 119.070 -0.396 0.000 2.718 6 H HA 0.414 4.775 4.556 -0.324 0.000 0.295 6 H C -0.669 174.257 175.328 -0.670 0.000 1.051 6 H CA -0.441 55.132 56.048 -0.793 0.000 1.260 6 H CB 1.557 30.442 29.762 -1.463 0.000 1.403 6 H HN 0.368 nan 8.280 nan 0.000 0.488 7 V N 2.460 122.223 119.914 -0.251 0.000 2.432 7 V HA 0.318 4.244 4.120 -0.323 0.000 0.275 7 V C 0.975 177.062 176.094 -0.012 0.000 1.043 7 V CA -0.915 61.295 62.300 -0.150 0.000 0.925 7 V CB 0.988 32.771 31.823 -0.066 0.000 0.985 7 V HN 0.846 nan 8.190 nan 0.000 0.466 8 A N 4.095 126.836 122.820 -0.132 0.000 2.520 8 A HA 0.463 4.589 4.320 -0.323 0.000 0.245 8 A C 0.503 178.115 177.584 0.047 0.000 1.072 8 A CA 0.233 52.246 52.037 -0.041 0.000 0.761 8 A CB 0.322 19.153 19.000 -0.281 0.000 1.004 8 A HN 0.884 nan 8.150 nan 0.000 0.499 9 S N 2.542 118.293 115.700 0.084 0.000 2.756 9 S HA 0.437 4.713 4.470 -0.323 0.000 0.303 9 S C -0.470 174.197 174.600 0.112 0.000 1.135 9 S CA -0.617 57.636 58.200 0.089 0.000 1.066 9 S CB 0.468 63.722 63.200 0.090 0.000 1.008 9 S HN 0.762 nan 8.310 nan 0.000 0.482 10 V N 4.934 124.926 119.914 0.131 0.000 2.617 10 V HA 0.042 3.968 4.120 -0.323 0.000 0.304 10 V C 0.578 176.806 176.094 0.224 0.000 1.040 10 V CA 0.082 62.502 62.300 0.200 0.000 1.149 10 V CB -0.150 31.793 31.823 0.201 0.000 0.914 10 V HN 0.830 nan 8.190 nan 0.000 0.487 11 E N 3.652 124.051 120.200 0.332 0.000 2.558 11 E HA -0.011 4.145 4.350 -0.323 0.000 0.255 11 E C 0.377 177.085 176.600 0.179 0.000 0.968 11 E CA 0.233 56.815 56.400 0.302 0.000 0.939 11 E CB 0.108 30.105 29.700 0.495 0.000 0.921 11 E HN 0.515 nan 8.360 nan 0.000 0.477 12 K N 2.285 122.754 120.400 0.115 0.000 2.441 12 K HA -0.123 4.003 4.320 -0.323 0.000 0.273 12 K C 0.945 177.541 176.600 -0.006 0.000 1.090 12 K CA 1.060 57.380 56.287 0.055 0.000 1.158 12 K CB -0.378 32.147 32.500 0.042 0.000 0.847 12 K HN 0.773 nan 8.250 nan 0.000 0.483 13 G N 3.498 112.304 108.800 0.010 0.000 2.196 13 G HA2 -0.285 3.482 3.960 -0.323 0.000 0.268 13 G HA3 -0.285 3.482 3.960 -0.323 0.000 0.268 13 G C -0.073 174.788 174.900 -0.065 0.000 0.975 13 G CA 0.191 45.276 45.100 -0.025 0.000 0.648 13 G HN 0.585 nan 8.290 nan 0.000 0.538 14 R N 0.605 121.071 120.500 -0.057 0.000 2.490 14 R HA 0.678 4.825 4.340 -0.323 0.000 0.278 14 R C 0.661 177.055 176.300 0.157 0.000 1.069 14 R CA 0.549 56.571 56.100 -0.130 0.000 1.080 14 R CB 1.341 31.465 30.300 -0.293 0.000 1.030 14 R HN 0.736 nan 8.270 nan 0.000 0.491 15 S N 0.162 115.934 115.700 0.120 0.000 2.851 15 S HA 0.178 4.454 4.470 -0.323 0.000 0.313 15 S C 0.863 175.589 174.600 0.209 0.000 1.163 15 S CA -0.815 57.553 58.200 0.281 0.000 0.850 15 S CB 0.482 63.783 63.200 0.168 0.000 1.245 15 S HN 0.671 nan 8.310 nan 0.000 0.558 16 Y N 1.040 121.243 120.300 -0.163 0.000 2.069 16 Y HA -0.258 4.320 4.550 0.046 0.000 0.278 16 Y C 2.559 178.398 175.900 -0.101 0.000 1.175 16 Y CA 2.673 60.464 58.100 -0.514 0.000 1.134 16 Y CB -0.303 37.923 38.460 -0.391 0.000 0.965 16 Y HN 0.936 nan 8.280 nan 0.000 0.498 17 E N -0.134 120.076 120.200 0.016 0.000 2.097 17 E HA -0.271 3.885 4.350 -0.323 0.000 0.196 17 E C 1.753 178.278 176.600 -0.124 0.000 1.000 17 E CA 1.742 58.112 56.400 -0.049 0.000 0.804 17 E CB -0.248 29.467 29.700 0.024 0.000 0.740 17 E HN 0.633 nan 8.360 nan 0.000 0.454 18 D N -0.476 119.825 120.400 -0.165 0.000 2.117 18 D HA -0.157 4.289 4.640 -0.323 0.000 0.197 18 D C 1.803 177.976 176.300 -0.210 0.000 0.987 18 D CA 1.120 54.963 54.000 -0.261 0.000 0.829 18 D CB -0.275 40.135 40.800 -0.650 0.000 0.961 18 D HN 0.299 nan 8.370 nan 0.000 0.460 19 F N 0.839 120.795 119.950 0.011 0.000 2.325 19 F HA -0.076 4.237 4.527 -0.356 0.000 0.299 19 F C 2.646 178.132 175.800 -0.523 0.000 1.090 19 F CA 0.361 58.305 58.000 -0.093 0.000 1.392 19 F CB -0.190 38.945 39.000 0.225 0.000 1.053 19 F HN -0.150 nan 8.300 nan 0.000 0.521 20 Q N 1.209 120.820 119.800 -0.315 0.000 2.167 20 Q HA -0.150 3.996 4.340 -0.323 0.000 0.202 20 Q C 1.808 177.641 176.000 -0.278 0.000 0.970 20 Q CA 1.611 57.159 55.803 -0.425 0.000 0.855 20 Q CB -0.174 28.345 28.738 -0.366 0.000 0.911 20 Q HN 0.276 nan 8.270 nan 0.000 0.438 21 K N -0.953 119.314 120.400 -0.222 0.000 2.097 21 K HA -0.064 4.062 4.320 -0.323 0.000 0.205 21 K C 1.930 178.291 176.600 -0.399 0.000 1.050 21 K CA 1.363 57.554 56.287 -0.160 0.000 0.938 21 K CB 0.024 32.524 32.500 -0.001 0.000 0.718 21 K HN 0.072 nan 8.250 nan 0.000 0.442 22 V N 0.614 120.111 119.914 -0.695 0.000 2.358 22 V HA -0.253 3.673 4.120 -0.323 0.000 0.246 22 V C 2.017 177.785 176.094 -0.544 0.000 1.047 22 V CA 1.523 63.236 62.300 -0.979 0.000 1.035 22 V CB -0.578 30.696 31.823 -0.916 0.000 0.658 22 V HN 0.281 nan 8.190 nan 0.000 0.452 23 Y N 2.008 121.921 120.300 -0.645 0.000 2.097 23 Y HA -0.299 4.067 4.550 -0.306 0.000 0.282 23 Y C 2.552 178.256 175.900 -0.327 0.000 1.152 23 Y CA 2.267 60.023 58.100 -0.573 0.000 1.136 23 Y CB -0.247 37.718 38.460 -0.824 0.000 0.975 23 Y HN 0.284 nan 8.280 nan 0.000 0.498 24 N N 0.591 119.308 118.700 0.028 0.000 2.149 24 N HA -0.188 4.358 4.740 -0.323 0.000 0.188 24 N C 1.930 177.414 175.510 -0.044 0.000 1.019 24 N CA 1.476 54.555 53.050 0.048 0.000 0.857 24 N CB -0.819 37.702 38.487 0.056 0.000 0.997 24 N HN 0.565 nan 8.380 nan 0.000 0.426 25 A N 0.955 123.729 122.820 -0.077 0.000 1.902 25 A HA -0.058 4.068 4.320 -0.323 0.000 0.217 25 A C 2.308 179.846 177.584 -0.076 0.000 1.181 25 A CA 0.921 52.948 52.037 -0.017 0.000 0.623 25 A CB -0.641 18.435 19.000 0.127 0.000 0.818 25 A HN 0.224 nan 8.150 nan 0.000 0.443 26 I N -0.280 120.202 120.570 -0.147 0.000 2.179 26 I HA -0.269 3.707 4.170 -0.323 0.000 0.242 26 I C 2.973 179.061 176.117 -0.048 0.000 1.088 26 I CA 1.074 62.329 61.300 -0.076 0.000 1.357 26 I CB -0.364 37.525 38.000 -0.185 0.000 1.051 26 I HN 0.352 nan 8.210 nan 0.000 0.409 27 A N 0.867 123.565 122.820 -0.203 0.000 1.902 27 A HA -0.146 3.980 4.320 -0.323 0.000 0.217 27 A C 2.298 179.870 177.584 -0.020 0.000 1.181 27 A CA 1.402 53.348 52.037 -0.151 0.000 0.623 27 A CB -0.810 18.077 19.000 -0.189 0.000 0.818 27 A HN 0.384 nan 8.150 nan 0.000 0.443 28 L N -0.903 120.313 121.223 -0.011 0.000 2.093 28 L HA -0.143 4.003 4.340 -0.323 0.000 0.208 28 L C 2.600 179.480 176.870 0.017 0.000 1.085 28 L CA 1.750 56.597 54.840 0.012 0.000 0.755 28 L CB -0.311 41.752 42.059 0.007 0.000 0.904 28 L HN 0.439 nan 8.230 nan 0.000 0.435 29 K N 0.501 120.901 120.400 -0.000 0.000 2.155 29 K HA -0.119 4.007 4.320 -0.323 0.000 0.203 29 K C 2.135 178.840 176.600 0.175 0.000 1.052 29 K CA 0.845 57.108 56.287 -0.039 0.000 0.948 29 K CB 0.065 32.351 32.500 -0.356 0.000 0.728 29 K HN 0.229 nan 8.250 nan 0.000 0.448 30 L N 0.552 121.937 121.223 0.270 0.000 2.083 30 L HA -0.158 3.988 4.340 -0.323 0.000 0.209 30 L C 2.788 179.755 176.870 0.161 0.000 1.083 30 L CA 1.233 56.216 54.840 0.237 0.000 0.752 30 L CB -0.338 41.768 42.059 0.078 0.000 0.899 30 L HN 0.244 nan 8.230 nan 0.000 0.433 31 R N 0.041 120.606 120.500 0.108 0.000 2.090 31 R HA -0.204 3.942 4.340 -0.323 0.000 0.228 31 R C 2.179 178.535 176.300 0.094 0.000 1.110 31 R CA 1.487 57.642 56.100 0.091 0.000 0.973 31 R CB 0.065 30.404 30.300 0.067 0.000 0.869 31 R HN 0.193 nan 8.270 nan 0.000 0.440 32 E N 0.987 121.236 120.200 0.082 0.000 2.046 32 E HA -0.114 4.042 4.350 -0.323 0.000 0.190 32 E C -0.056 176.597 176.600 0.087 0.000 0.982 32 E CA 1.360 57.799 56.400 0.064 0.000 0.800 32 E CB 0.018 29.731 29.700 0.022 0.000 0.756 32 E HN 0.212 nan 8.360 nan 0.000 0.449 33 D N 1.571 122.053 120.400 0.135 0.000 2.994 33 D HA -0.012 4.434 4.640 -0.323 0.000 0.240 33 D C 0.106 176.534 176.300 0.213 0.000 1.195 33 D CA 0.199 54.318 54.000 0.198 0.000 0.957 33 D CB -0.003 40.981 40.800 0.307 0.000 1.105 33 D HN 0.381 nan 8.370 nan 0.000 0.477 34 D N -0.388 120.078 120.400 0.110 0.000 2.312 34 D HA -0.162 4.284 4.640 -0.323 0.000 0.211 34 D C 0.945 177.143 176.300 -0.169 0.000 0.964 34 D CA 0.553 54.593 54.000 0.067 0.000 0.877 34 D CB 0.132 41.010 40.800 0.129 0.000 0.924 34 D HN 0.334 nan 8.370 nan 0.000 0.515 35 E N -0.502 119.490 120.200 -0.347 0.000 2.285 35 E HA -0.098 4.058 4.350 -0.323 0.000 0.194 35 E C 0.238 176.536 176.600 -0.503 0.000 0.997 35 E CA -0.260 55.605 56.400 -0.892 0.000 0.845 35 E CB -0.255 29.093 29.700 -0.587 0.000 0.782 35 E HN 0.398 nan 8.360 nan 0.000 0.491 36 Y N 2.644 122.744 120.300 -0.333 0.000 2.904 36 Y HA -0.182 4.174 4.550 -0.322 0.000 0.336 36 Y C 0.436 176.148 175.900 -0.312 0.000 1.263 36 Y CA 0.446 58.325 58.100 -0.368 0.000 1.547 36 Y CB 0.282 38.302 38.460 -0.733 0.000 1.272 36 Y HN -0.015 nan 8.280 nan 0.000 0.596 37 D N 5.318 125.089 120.400 -1.049 0.000 2.812 37 D HA -0.309 4.137 4.640 -0.323 0.000 0.237 37 D C -0.508 175.619 176.300 -0.289 0.000 1.162 37 D CA 1.376 54.929 54.000 -0.745 0.000 0.740 37 D CB -1.311 38.965 40.800 -0.873 0.000 1.000 37 D HN 0.842 nan 8.370 nan 0.000 0.416 38 N N 0.744 119.336 118.700 -0.180 0.000 2.705 38 N HA -0.296 4.250 4.740 -0.323 0.000 0.255 38 N C -0.012 175.603 175.510 0.176 0.000 1.008 38 N CA 1.351 54.421 53.050 0.033 0.000 0.742 38 N CB -1.337 37.168 38.487 0.030 0.000 0.906 38 N HN 0.645 nan 8.380 nan 0.000 0.541 39 Y N -3.290 116.983 120.300 -0.046 0.000 4.490 39 Y HA -0.295 4.061 4.550 -0.323 0.000 0.233 39 Y C 1.602 177.508 175.900 0.009 0.000 1.101 39 Y CA 0.898 58.997 58.100 -0.001 0.000 2.010 39 Y CB -2.048 36.419 38.460 0.010 0.000 1.622 39 Y HN 0.455 nan 8.280 nan 0.000 0.675 40 I N -0.510 120.090 120.570 0.050 0.000 2.584 40 I HA 0.123 4.099 4.170 -0.323 0.000 0.255 40 I C 1.697 177.861 176.117 0.078 0.000 1.145 40 I CA 1.146 62.482 61.300 0.060 0.000 1.462 40 I CB -0.271 37.744 38.000 0.025 0.000 1.102 40 I HN 0.527 nan 8.210 nan 0.000 0.433 41 G N -0.183 108.662 108.800 0.076 0.000 2.712 41 G HA2 -0.283 3.483 3.960 -0.323 0.000 0.683 41 G HA3 -0.283 3.483 3.960 -0.323 0.000 0.683 41 G C -0.297 174.699 174.900 0.160 0.000 1.320 41 G CA -0.432 44.748 45.100 0.134 0.000 0.847 41 G HN 0.124 nan 8.290 nan 0.000 0.553 42 Y N 1.644 121.943 120.300 -0.002 0.000 2.529 42 Y HA 0.221 4.577 4.550 -0.323 0.000 0.290 42 Y C 2.741 178.460 175.900 -0.303 0.000 1.177 42 Y CA 1.468 59.387 58.100 -0.301 0.000 1.305 42 Y CB 0.048 38.061 38.460 -0.745 0.000 1.047 42 Y HN 0.812 nan 8.280 nan 0.000 0.522 43 G N 1.543 110.319 108.800 -0.041 0.000 2.514 43 G HA2 -0.261 3.505 3.960 -0.323 0.000 0.217 43 G HA3 -0.261 3.505 3.960 -0.323 0.000 0.217 43 G C -0.557 174.328 174.900 -0.024 0.000 1.198 43 G CA 0.968 46.031 45.100 -0.062 0.000 0.780 43 G HN 0.274 nan 8.290 nan 0.000 0.565 44 P HA -0.075 nan 4.420 nan 0.000 0.215 44 P C 2.143 179.492 177.300 0.081 0.000 1.157 44 P CA 0.922 64.066 63.100 0.073 0.000 0.868 44 P CB -0.188 31.582 31.700 0.116 0.000 0.788 45 V N -0.732 119.224 119.914 0.071 0.000 2.594 45 V HA -0.184 3.742 4.120 -0.323 0.000 0.253 45 V C 2.049 178.117 176.094 -0.044 0.000 1.069 45 V CA 1.531 63.855 62.300 0.040 0.000 1.082 45 V CB -1.040 30.800 31.823 0.029 0.000 0.680 45 V HN 0.018 nan 8.190 nan 0.000 0.469 46 L N -1.083 120.080 121.223 -0.102 0.000 2.156 46 L HA -0.081 4.065 4.340 -0.323 0.000 0.208 46 L C 2.419 179.297 176.870 0.012 0.000 1.095 46 L CA 1.051 55.809 54.840 -0.138 0.000 0.770 46 L CB -0.436 41.473 42.059 -0.251 0.000 0.914 46 L HN 0.222 nan 8.230 nan 0.000 0.439 47 V N -0.237 119.722 119.914 0.074 0.000 2.358 47 V HA -0.245 3.681 4.120 -0.323 0.000 0.246 47 V C 2.631 178.907 176.094 0.304 0.000 1.047 47 V CA 1.592 64.012 62.300 0.201 0.000 1.035 47 V CB -0.622 31.270 31.823 0.115 0.000 0.658 47 V HN 0.443 nan 8.190 nan 0.000 0.452 48 R N -0.066 120.582 120.500 0.246 0.000 2.081 48 R HA -0.154 3.992 4.340 -0.323 0.000 0.235 48 R C 2.379 178.886 176.300 0.344 0.000 1.131 48 R CA 1.750 58.077 56.100 0.378 0.000 0.960 48 R CB -0.323 30.154 30.300 0.294 0.000 0.856 48 R HN 0.526 nan 8.270 nan 0.000 0.436 49 L N 0.357 121.646 121.223 0.110 0.000 2.046 49 L HA -0.127 4.019 4.340 -0.323 0.000 0.208 49 L C 2.386 179.296 176.870 0.066 0.000 1.077 49 L CA 1.715 56.521 54.840 -0.056 0.000 0.747 49 L CB -0.397 41.447 42.059 -0.358 0.000 0.896 49 L HN 0.289 nan 8.230 nan 0.000 0.432 50 A N 0.194 123.120 122.820 0.176 0.000 1.902 50 A HA -0.283 3.843 4.320 -0.323 0.000 0.217 50 A C 2.177 179.932 177.584 0.286 0.000 1.181 50 A CA 1.647 53.825 52.037 0.236 0.000 0.623 50 A CB -1.255 17.929 19.000 0.306 0.000 0.818 50 A HN 0.850 nan 8.150 nan 0.000 0.443 51 W N -0.834 120.628 121.300 0.269 0.000 2.379 51 W HA -0.243 4.221 4.660 -0.326 0.000 0.307 51 W C 1.913 178.564 176.519 0.220 0.000 1.200 51 W CA 1.737 59.247 57.345 0.275 0.000 1.297 51 W CB -0.662 28.997 29.460 0.332 0.000 1.140 51 W HN 0.422 nan 8.180 nan 0.000 0.507 52 Y N 3.036 123.073 120.300 -0.439 0.000 2.145 52 Y HA -0.317 4.039 4.550 -0.324 0.000 0.286 52 Y C 3.199 178.845 175.900 -0.424 0.000 1.145 52 Y CA 3.912 61.660 58.100 -0.588 0.000 1.148 52 Y CB -0.654 37.717 38.460 -0.148 0.000 0.981 52 Y HN 0.036 nan 8.280 nan 0.000 0.507 53 T N -3.630 110.862 114.554 -0.102 0.000 2.788 53 T HA -0.158 3.998 4.350 -0.323 0.000 0.268 53 T C 2.037 176.626 174.700 -0.186 0.000 1.044 53 T CA 1.597 63.501 62.100 -0.325 0.000 1.139 53 T CB -0.734 68.059 68.868 -0.124 0.000 0.867 53 T HN 0.224 nan 8.240 nan 0.000 0.454 54 S N 1.180 116.834 115.700 -0.078 0.000 2.414 54 S HA 0.188 4.464 4.470 -0.323 0.000 0.227 54 S C 2.291 176.844 174.600 -0.079 0.000 1.022 54 S CA 0.624 58.814 58.200 -0.017 0.000 0.958 54 S CB -0.715 62.493 63.200 0.014 0.000 0.797 54 S HN 0.760 nan 8.310 nan 0.000 0.493 55 G N 1.616 110.204 108.800 -0.354 0.000 2.625 55 G HA2 -0.126 3.640 3.960 -0.323 0.000 0.214 55 G HA3 -0.126 3.640 3.960 -0.323 0.000 0.214 55 G C 1.358 176.068 174.900 -0.315 0.000 1.132 55 G CA 1.295 46.086 45.100 -0.516 0.000 0.782 55 G HN 0.620 nan 8.290 nan 0.000 0.538 56 T N -3.631 110.782 114.554 -0.234 0.000 3.118 56 T HA -0.021 4.135 4.350 -0.323 0.000 0.260 56 T C 0.902 175.625 174.700 0.037 0.000 1.139 56 T CA -0.556 61.467 62.100 -0.128 0.000 1.085 56 T CB -0.102 68.710 68.868 -0.094 0.000 0.934 56 T HN 0.217 nan 8.240 nan 0.000 0.518 57 W N 2.922 124.161 121.300 -0.101 0.000 2.193 57 W HA 0.389 4.858 4.660 -0.318 0.000 0.338 57 W C -0.518 175.948 176.519 -0.087 0.000 1.310 57 W CA -0.311 57.000 57.345 -0.056 0.000 1.243 57 W CB 0.364 29.803 29.460 -0.035 0.000 1.165 57 W HN 0.026 nan 8.180 nan 0.000 0.566 58 D N 4.971 124.902 120.400 -0.781 0.000 2.505 58 D HA 0.070 4.516 4.640 -0.323 0.000 0.250 58 D C 0.938 176.427 176.300 -1.352 0.000 1.164 58 D CA -0.410 53.116 54.000 -0.790 0.000 0.870 58 D CB 1.311 41.898 40.800 -0.354 0.000 1.160 58 D HN 0.595 nan 8.370 nan 0.000 0.549 59 K N 2.633 122.071 120.400 -1.604 0.000 2.211 59 K HA -0.188 3.938 4.320 -0.323 0.000 0.204 59 K C 0.730 176.887 176.600 -0.737 0.000 1.047 59 K CA 1.223 56.651 56.287 -1.431 0.000 0.935 59 K CB -0.201 31.721 32.500 -0.963 0.000 0.728 59 K HN 0.409 nan 8.250 nan 0.000 0.452 60 H N 1.472 120.283 119.070 -0.432 0.000 2.389 60 H HA -0.077 4.285 4.556 -0.323 0.000 0.299 60 H C 0.859 176.066 175.328 -0.201 0.000 1.081 60 H CA 1.737 57.634 56.048 -0.252 0.000 1.345 60 H CB 0.049 29.688 29.762 -0.206 0.000 1.393 60 H HN 0.685 nan 8.280 nan 0.000 0.520 61 D N -2.169 118.156 120.400 -0.125 0.000 2.527 61 D HA 0.025 4.471 4.640 -0.323 0.000 0.224 61 D C 0.019 176.262 176.300 -0.095 0.000 1.217 61 D CA -0.226 53.720 54.000 -0.090 0.000 0.819 61 D CB -0.433 40.330 40.800 -0.061 0.000 1.061 61 D HN 0.110 nan 8.370 nan 0.000 0.515 62 N N 0.585 119.187 118.700 -0.163 0.000 2.725 62 N HA -0.185 4.361 4.740 -0.323 0.000 0.249 62 N C -0.811 174.775 175.510 0.128 0.000 1.103 62 N CA 1.304 54.367 53.050 0.023 0.000 0.707 62 N CB -1.710 36.839 38.487 0.103 0.000 1.043 62 N HN 0.579 nan 8.380 nan 0.000 0.553 63 T N -2.822 111.736 114.554 0.007 0.000 2.918 63 T HA 0.706 4.862 4.350 -0.323 0.000 0.283 63 T C 1.205 176.004 174.700 0.166 0.000 1.001 63 T CA 0.201 62.360 62.100 0.098 0.000 1.041 63 T CB 1.691 70.573 68.868 0.025 0.000 1.028 63 T HN 1.133 nan 8.240 nan 0.000 0.511 64 G N 0.278 109.206 108.800 0.212 0.000 2.645 64 G HA2 0.360 4.126 3.960 -0.323 0.000 0.239 64 G HA3 0.360 4.126 3.960 -0.323 0.000 0.239 64 G C 0.315 175.455 174.900 0.400 0.000 1.331 64 G CA 0.021 45.283 45.100 0.270 0.000 0.890 64 G HN 2.758 nan 8.290 nan 0.000 0.572 65 G N -2.874 106.157 108.800 0.384 0.000 2.710 65 G HA2 0.336 4.102 3.960 -0.323 0.000 0.668 65 G HA3 0.336 4.102 3.960 -0.323 0.000 0.668 65 G C 1.176 176.250 174.900 0.291 0.000 1.320 65 G CA 1.170 46.439 45.100 0.280 0.000 0.860 65 G HN 2.485 nan 8.290 nan 0.000 0.538 66 S N -1.350 114.458 115.700 0.180 0.000 2.461 66 S HA -0.029 4.247 4.470 -0.323 0.000 0.228 66 S C 1.900 176.614 174.600 0.190 0.000 1.005 66 S CA 1.707 60.055 58.200 0.246 0.000 0.942 66 S CB -0.292 62.996 63.200 0.147 0.000 0.776 66 S HN 1.302 nan 8.310 nan 0.000 0.514 67 Y N 2.992 123.274 120.300 -0.030 0.000 2.040 67 Y HA -0.120 4.235 4.550 -0.325 0.000 0.275 67 Y C 2.536 178.342 175.900 -0.157 0.000 1.171 67 Y CA 1.798 59.812 58.100 -0.142 0.000 1.123 67 Y CB -1.077 37.208 38.460 -0.291 0.000 0.963 67 Y HN 0.333 nan 8.280 nan 0.000 0.493 68 G N -1.530 107.214 108.800 -0.092 0.000 2.471 68 G HA2 0.002 3.768 3.960 -0.323 0.000 0.219 68 G HA3 0.002 3.768 3.960 -0.323 0.000 0.219 68 G C 1.508 176.260 174.900 -0.246 0.000 1.125 68 G CA 0.619 45.594 45.100 -0.208 0.000 0.775 68 G HN 1.010 nan 8.290 nan 0.000 0.548 69 G N -0.859 107.832 108.800 -0.181 0.000 2.244 69 G HA2 -0.267 3.499 3.960 -0.323 0.000 0.274 69 G HA3 -0.267 3.499 3.960 -0.323 0.000 0.274 69 G C 0.321 175.083 174.900 -0.230 0.000 1.002 69 G CA 0.941 46.011 45.100 -0.050 0.000 0.740 69 G HN 0.755 nan 8.290 nan 0.000 0.516 70 T N 0.146 114.289 114.554 -0.685 0.000 2.833 70 T HA 0.619 4.775 4.350 -0.323 0.000 0.297 70 T C -0.876 173.387 174.700 -0.728 0.000 1.015 70 T CA -0.324 61.500 62.100 -0.461 0.000 0.963 70 T CB 1.059 69.790 68.868 -0.228 0.000 0.955 70 T HN 0.277 nan 8.240 nan 0.000 0.449 71 Y N 0.719 121.074 120.300 0.092 0.000 2.576 71 Y HA 0.727 5.083 4.550 -0.325 0.000 0.346 71 Y C 0.193 176.014 175.900 -0.132 0.000 1.018 71 Y CA -1.530 56.514 58.100 -0.093 0.000 1.050 71 Y CB 1.404 39.702 38.460 -0.269 0.000 1.280 71 Y HN 0.257 nan 8.280 nan 0.000 0.474 72 R N 2.141 122.578 120.500 -0.105 0.000 2.388 72 R HA 0.406 4.552 4.340 -0.323 0.000 0.314 72 R C -2.204 173.963 176.300 -0.222 0.000 0.959 72 R CA -0.758 55.297 56.100 -0.076 0.000 0.851 72 R CB 0.201 30.477 30.300 -0.039 0.000 1.168 72 R HN 0.619 nan 8.270 nan 0.000 0.472 73 F N 3.244 123.094 119.950 -0.166 0.000 2.411 73 F HA 0.334 4.666 4.527 -0.324 0.000 0.350 73 F C 1.265 176.945 175.800 -0.200 0.000 1.114 73 F CA -0.392 57.461 58.000 -0.245 0.000 1.135 73 F CB 0.920 39.510 39.000 -0.684 0.000 1.120 73 F HN 0.203 nan 8.300 nan 0.000 0.495 74 K N 4.074 124.502 120.400 0.047 0.000 2.511 74 K HA -0.077 4.050 4.320 -0.323 0.000 0.280 74 K C 0.511 177.130 176.600 0.032 0.000 1.008 74 K CA 0.284 56.595 56.287 0.041 0.000 1.050 74 K CB 0.163 32.704 32.500 0.069 0.000 0.889 74 K HN 0.719 nan 8.250 nan 0.000 0.484 75 K N 3.027 123.441 120.400 0.023 0.000 3.088 75 K HA -0.227 3.899 4.320 -0.323 0.000 0.273 75 K C -0.888 175.722 176.600 0.016 0.000 1.111 75 K CA 1.222 57.526 56.287 0.028 0.000 0.803 75 K CB -1.146 31.382 32.500 0.048 0.000 1.226 75 K HN 0.872 nan 8.250 nan 0.000 0.485 76 E N -1.541 118.632 120.200 -0.044 0.000 2.183 76 E HA -0.229 3.927 4.350 -0.323 0.000 0.196 76 E C -0.234 176.353 176.600 -0.021 0.000 1.364 76 E CA 1.368 57.698 56.400 -0.117 0.000 0.700 76 E CB -1.831 27.874 29.700 0.008 0.000 1.106 76 E HN 0.473 nan 8.360 nan 0.000 0.347 77 F N -3.248 116.739 119.950 0.062 0.000 2.794 77 F HA -0.290 4.043 4.527 -0.324 0.000 0.335 77 F C 0.805 176.616 175.800 0.019 0.000 0.653 77 F CA 1.121 59.122 58.000 0.002 0.000 1.266 77 F CB -1.878 37.081 39.000 -0.070 0.000 1.666 77 F HN 0.304 nan 8.300 nan 0.000 0.314 78 N N 0.340 119.133 118.700 0.155 0.000 2.376 78 N HA 0.244 4.790 4.740 -0.323 0.000 0.249 78 N C -0.574 174.992 175.510 0.093 0.000 1.140 78 N CA 0.033 53.150 53.050 0.111 0.000 0.870 78 N CB 0.428 38.965 38.487 0.083 0.000 1.124 78 N HN 0.407 nan 8.380 nan 0.000 0.505 79 D N -1.507 118.960 120.400 0.112 0.000 2.457 79 D HA 0.341 4.787 4.640 -0.323 0.000 0.240 79 D C -1.897 174.478 176.300 0.125 0.000 1.041 79 D CA -2.407 51.657 54.000 0.108 0.000 0.861 79 D CB 2.109 42.978 40.800 0.115 0.000 1.394 79 D HN -0.192 nan 8.370 nan 0.000 0.473 80 P HA -0.131 nan 4.420 nan 0.000 0.221 80 P C 0.938 178.348 177.300 0.184 0.000 1.145 80 P CA 1.050 64.229 63.100 0.131 0.000 0.795 80 P CB 0.140 31.905 31.700 0.108 0.000 0.775 81 S N -0.367 115.454 115.700 0.202 0.000 2.414 81 S HA -0.097 4.179 4.470 -0.323 0.000 0.227 81 S C 1.520 176.286 174.600 0.277 0.000 1.022 81 S CA 1.269 59.636 58.200 0.277 0.000 0.958 81 S CB -1.060 62.316 63.200 0.293 0.000 0.797 81 S HN 0.232 nan 8.310 nan 0.000 0.493 82 N N 1.427 120.237 118.700 0.185 0.000 2.166 82 N HA 0.378 4.924 4.740 -0.323 0.000 0.213 82 N C 0.236 175.823 175.510 0.129 0.000 1.222 82 N CA 0.238 53.314 53.050 0.044 0.000 0.900 82 N CB -0.252 38.345 38.487 0.183 0.000 1.055 82 N HN 0.465 nan 8.380 nan 0.000 0.515 83 A N 0.179 123.091 122.820 0.153 0.000 2.567 83 A HA 0.465 4.591 4.320 -0.323 0.000 0.240 83 A C 1.593 179.200 177.584 0.039 0.000 1.053 83 A CA 0.778 52.891 52.037 0.126 0.000 0.755 83 A CB -0.865 18.197 19.000 0.102 0.000 0.978 83 A HN 1.014 nan 8.150 nan 0.000 0.507 84 G N 1.061 109.833 108.800 -0.046 0.000 2.284 84 G HA2 -0.253 3.513 3.960 -0.323 0.000 0.216 84 G HA3 -0.253 3.513 3.960 -0.323 0.000 0.216 84 G C 0.903 175.689 174.900 -0.190 0.000 1.009 84 G CA 0.317 45.347 45.100 -0.116 0.000 0.625 84 G HN 0.802 nan 8.290 nan 0.000 0.501 85 L N 2.068 123.151 121.223 -0.234 0.000 2.265 85 L HA -0.090 4.056 4.340 -0.323 0.000 0.215 85 L C 3.175 179.706 176.870 -0.566 0.000 1.117 85 L CA 1.846 56.474 54.840 -0.352 0.000 0.782 85 L CB -0.375 41.529 42.059 -0.260 0.000 0.914 85 L HN 0.595 nan 8.230 nan 0.000 0.441 86 Q N -0.016 119.244 119.800 -0.900 0.000 2.291 86 Q HA -0.209 3.937 4.340 -0.323 0.000 0.206 86 Q C 1.311 177.117 176.000 -0.324 0.000 0.976 86 Q CA 1.449 56.731 55.803 -0.869 0.000 0.875 86 Q CB -0.690 27.437 28.738 -1.019 0.000 0.927 86 Q HN 0.552 nan 8.270 nan 0.000 0.450 87 N N 1.147 119.708 118.700 -0.233 0.000 2.188 87 N HA -0.078 4.468 4.740 -0.323 0.000 0.184 87 N C 1.891 177.360 175.510 -0.069 0.000 1.018 87 N CA 1.482 54.494 53.050 -0.064 0.000 0.858 87 N CB -0.381 38.111 38.487 0.008 0.000 0.989 87 N HN 0.540 nan 8.380 nan 0.000 0.426 88 G N 0.166 108.832 108.800 -0.224 0.000 2.402 88 G HA2 -0.159 3.607 3.960 -0.323 0.000 0.216 88 G HA3 -0.159 3.607 3.960 -0.323 0.000 0.216 88 G C 1.233 175.969 174.900 -0.274 0.000 1.162 88 G CA 0.172 45.090 45.100 -0.303 0.000 0.777 88 G HN 0.152 nan 8.290 nan 0.000 0.539 89 F N 1.284 121.129 119.950 -0.176 0.000 2.146 89 F HA 0.094 4.427 4.527 -0.324 0.000 0.298 89 F C 2.677 178.450 175.800 -0.045 0.000 1.096 89 F CA 1.227 59.162 58.000 -0.109 0.000 1.275 89 F CB -0.164 38.730 39.000 -0.177 0.000 1.008 89 F HN 0.053 nan 8.300 nan 0.000 0.480 90 K N -0.721 119.728 120.400 0.082 0.000 2.097 90 K HA -0.202 3.924 4.320 -0.323 0.000 0.206 90 K C 2.042 178.613 176.600 -0.050 0.000 1.049 90 K CA 1.593 57.891 56.287 0.018 0.000 0.933 90 K CB -0.585 31.911 32.500 -0.007 0.000 0.717 90 K HN 0.216 nan 8.250 nan 0.000 0.442 91 F N 1.654 121.428 119.950 -0.293 0.000 2.146 91 F HA -0.109 4.222 4.527 -0.326 0.000 0.298 91 F C 1.625 177.267 175.800 -0.263 0.000 1.096 91 F CA 1.272 58.985 58.000 -0.479 0.000 1.275 91 F CB -0.064 38.452 39.000 -0.806 0.000 1.008 91 F HN -0.129 nan 8.300 nan 0.000 0.480 92 L N -0.088 121.221 121.223 0.143 0.000 2.395 92 L HA -0.080 4.066 4.340 -0.323 0.000 0.218 92 L C 2.198 179.113 176.870 0.075 0.000 1.130 92 L CA 0.651 55.568 54.840 0.128 0.000 0.826 92 L CB -0.687 41.514 42.059 0.237 0.000 0.941 92 L HN 0.178 nan 8.230 nan 0.000 0.451 93 E N 0.626 120.869 120.200 0.072 0.000 2.049 93 E HA -0.236 3.920 4.350 -0.323 0.000 0.198 93 E C -0.523 176.086 176.600 0.015 0.000 1.007 93 E CA 1.522 57.971 56.400 0.082 0.000 0.809 93 E CB -0.947 28.782 29.700 0.048 0.000 0.749 93 E HN 0.443 nan 8.360 nan 0.000 0.450 94 P HA -0.137 nan 4.420 nan 0.000 0.218 94 P C 1.217 178.471 177.300 -0.076 0.000 1.149 94 P CA 0.973 64.005 63.100 -0.114 0.000 0.817 94 P CB 0.044 31.622 31.700 -0.204 0.000 0.785 95 I N -1.463 119.068 120.570 -0.065 0.000 2.252 95 I HA -0.221 3.755 4.170 -0.323 0.000 0.245 95 I C 2.343 178.546 176.117 0.144 0.000 1.102 95 I CA 1.726 63.050 61.300 0.040 0.000 1.385 95 I CB -1.753 36.231 38.000 -0.026 0.000 1.064 95 I HN 0.161 nan 8.210 nan 0.000 0.414 96 H N 1.159 120.222 119.070 -0.012 0.000 2.423 96 H HA -0.097 4.265 4.556 -0.323 0.000 0.297 96 H C 2.116 177.404 175.328 -0.068 0.000 1.075 96 H CA 0.947 56.971 56.048 -0.040 0.000 1.342 96 H CB 0.423 30.176 29.762 -0.014 0.000 1.395 96 H HN 0.232 nan 8.280 nan 0.000 0.530 97 K N 0.275 120.695 120.400 0.034 0.000 2.148 97 K HA -0.151 3.975 4.320 -0.323 0.000 0.204 97 K C 2.023 178.546 176.600 -0.128 0.000 1.050 97 K CA 1.161 57.408 56.287 -0.067 0.000 0.942 97 K CB 0.071 32.530 32.500 -0.069 0.000 0.724 97 K HN 0.434 nan 8.250 nan 0.000 0.446 98 E N -0.027 120.062 120.200 -0.184 0.000 2.158 98 E HA -0.082 4.074 4.350 -0.323 0.000 0.191 98 E C -0.323 175.853 176.600 -0.706 0.000 0.982 98 E CA 0.642 56.768 56.400 -0.457 0.000 0.823 98 E CB 0.290 29.631 29.700 -0.597 0.000 0.766 98 E HN 0.119 nan 8.360 nan 0.000 0.468 99 F N 0.732 120.584 119.950 -0.163 0.000 2.523 99 F HA 0.307 4.644 4.527 -0.317 0.000 0.322 99 F C -1.891 173.630 175.800 -0.466 0.000 1.361 99 F CA -2.028 55.724 58.000 -0.414 0.000 1.151 99 F CB 1.595 40.188 39.000 -0.679 0.000 1.391 99 F HN -0.023 nan 8.300 nan 0.000 0.566 100 P HA -0.164 nan 4.420 nan 0.000 0.228 100 P C 1.352 178.655 177.300 0.005 0.000 1.151 100 P CA 1.292 64.348 63.100 -0.073 0.000 0.770 100 P CB -0.047 31.623 31.700 -0.050 0.000 0.786 101 W N -0.248 121.124 121.300 0.120 0.000 2.584 101 W HA 0.185 4.648 4.660 -0.327 0.000 0.264 101 W C 0.818 177.422 176.519 0.141 0.000 1.264 101 W CA -0.472 56.933 57.345 0.100 0.000 1.306 101 W CB -1.260 28.238 29.460 0.064 0.000 1.110 101 W HN -0.161 nan 8.180 nan 0.000 0.606 102 I N 3.995 124.367 120.570 -0.329 0.000 2.529 102 I HA 0.030 4.006 4.170 -0.323 0.000 0.284 102 I C 1.135 177.288 176.117 0.060 0.000 1.082 102 I CA -0.096 61.107 61.300 -0.162 0.000 1.406 102 I CB 1.087 38.746 38.000 -0.568 0.000 1.405 102 I HN -0.106 nan 8.210 nan 0.000 0.548 103 S N 4.363 120.127 115.700 0.107 0.000 2.589 103 S HA 0.114 4.390 4.470 -0.323 0.000 0.265 103 S C 1.020 175.532 174.600 -0.148 0.000 1.342 103 S CA -0.341 57.875 58.200 0.027 0.000 1.005 103 S CB 1.527 64.717 63.200 -0.017 0.000 0.909 103 S HN 0.736 nan 8.310 nan 0.000 0.555 104 S N 1.901 117.479 115.700 -0.203 0.000 2.368 104 S HA 0.001 4.277 4.470 -0.323 0.000 0.225 104 S C 2.139 176.239 174.600 -0.833 0.000 1.030 104 S CA 1.225 59.072 58.200 -0.588 0.000 0.999 104 S CB -1.171 61.803 63.200 -0.376 0.000 0.844 104 S HN 0.955 nan 8.310 nan 0.000 0.459 105 G N 1.554 110.137 108.800 -0.361 0.000 2.422 105 G HA2 -0.211 3.555 3.960 -0.323 0.000 0.218 105 G HA3 -0.211 3.555 3.960 -0.323 0.000 0.218 105 G C 1.018 175.924 174.900 0.011 0.000 1.146 105 G CA 0.983 46.016 45.100 -0.112 0.000 0.769 105 G HN 0.371 nan 8.290 nan 0.000 0.547 106 D N -0.165 120.255 120.400 0.035 0.000 2.144 106 D HA -0.062 4.384 4.640 -0.323 0.000 0.200 106 D C 2.341 178.771 176.300 0.216 0.000 0.978 106 D CA 0.346 54.552 54.000 0.342 0.000 0.833 106 D CB -0.192 40.872 40.800 0.441 0.000 0.961 106 D HN 0.229 nan 8.370 nan 0.000 0.470 107 L N -0.221 120.934 121.223 -0.114 0.000 2.027 107 L HA -0.033 4.113 4.340 -0.323 0.000 0.206 107 L C 2.057 178.941 176.870 0.022 0.000 1.074 107 L CA 1.462 56.181 54.840 -0.202 0.000 0.745 107 L CB -0.779 40.986 42.059 -0.490 0.000 0.898 107 L HN 0.030 nan 8.230 nan 0.000 0.433 108 F N -0.438 119.546 119.950 0.056 0.000 2.102 108 F HA -0.265 4.069 4.527 -0.322 0.000 0.298 108 F C 2.713 178.561 175.800 0.080 0.000 1.105 108 F CA 0.922 58.971 58.000 0.082 0.000 1.239 108 F CB -0.735 38.381 39.000 0.193 0.000 0.991 108 F HN 0.314 nan 8.300 nan 0.000 0.474 109 S N 0.643 116.542 115.700 0.332 0.000 2.368 109 S HA -0.188 4.089 4.470 -0.323 0.000 0.224 109 S C 1.814 176.514 174.600 0.167 0.000 1.029 109 S CA 0.875 59.247 58.200 0.287 0.000 0.988 109 S CB -0.931 62.516 63.200 0.411 0.000 0.838 109 S HN 0.290 nan 8.310 nan 0.000 0.462 110 L N 2.849 124.065 121.223 -0.012 0.000 2.131 110 L HA 0.192 4.338 4.340 -0.323 0.000 0.210 110 L C 2.376 179.098 176.870 -0.247 0.000 1.092 110 L CA 1.707 56.256 54.840 -0.485 0.000 0.759 110 L CB -1.373 40.208 42.059 -0.798 0.000 0.903 110 L HN 0.404 nan 8.230 nan 0.000 0.435 111 G N -1.058 107.681 108.800 -0.102 0.000 2.418 111 G HA2 -0.218 3.549 3.960 -0.323 0.000 0.217 111 G HA3 -0.218 3.549 3.960 -0.323 0.000 0.217 111 G C 1.503 176.377 174.900 -0.044 0.000 1.158 111 G CA 0.579 45.627 45.100 -0.086 0.000 0.771 111 G HN 0.571 nan 8.290 nan 0.000 0.545 112 G N 0.240 109.090 108.800 0.082 0.000 2.402 112 G HA2 -0.084 3.682 3.960 -0.323 0.000 0.216 112 G HA3 -0.084 3.682 3.960 -0.323 0.000 0.216 112 G C 1.766 176.832 174.900 0.276 0.000 1.162 112 G CA 1.082 46.326 45.100 0.239 0.000 0.777 112 G HN 0.307 nan 8.290 nan 0.000 0.539 113 V N 1.109 121.161 119.914 0.230 0.000 2.295 113 V HA -0.186 3.740 4.120 -0.323 0.000 0.246 113 V C 3.176 179.336 176.094 0.109 0.000 1.049 113 V CA 2.385 64.827 62.300 0.237 0.000 1.024 113 V CB -0.917 31.021 31.823 0.192 0.000 0.648 113 V HN 0.383 nan 8.190 nan 0.000 0.447 114 T N 0.416 114.930 114.554 -0.068 0.000 2.708 114 T HA -0.182 3.974 4.350 -0.323 0.000 0.266 114 T C 2.071 176.639 174.700 -0.221 0.000 1.037 114 T CA 1.676 63.573 62.100 -0.338 0.000 1.146 114 T CB -0.483 67.962 68.868 -0.705 0.000 0.865 114 T HN 0.572 nan 8.240 nan 0.000 0.435 115 A N 1.050 123.778 122.820 -0.153 0.000 1.883 115 A HA -0.078 4.048 4.320 -0.323 0.000 0.217 115 A C 2.616 180.148 177.584 -0.087 0.000 1.186 115 A CA 1.586 53.553 52.037 -0.117 0.000 0.624 115 A CB -1.156 17.786 19.000 -0.097 0.000 0.822 115 A HN 0.341 nan 8.150 nan 0.000 0.444 116 V N 0.108 119.960 119.914 -0.103 0.000 2.287 116 V HA -0.348 3.578 4.120 -0.323 0.000 0.248 116 V C 2.711 178.662 176.094 -0.238 0.000 1.053 116 V CA 2.387 64.526 62.300 -0.269 0.000 1.027 116 V CB -0.956 30.616 31.823 -0.417 0.000 0.646 116 V HN 0.651 nan 8.190 nan 0.000 0.447 117 Q N -0.739 119.006 119.800 -0.093 0.000 2.084 117 Q HA -0.194 3.952 4.340 -0.323 0.000 0.202 117 Q C 2.305 178.331 176.000 0.043 0.000 0.978 117 Q CA 1.307 57.110 55.803 -0.000 0.000 0.844 117 Q CB -0.219 28.630 28.738 0.184 0.000 0.898 117 Q HN 0.593 nan 8.270 nan 0.000 0.426 118 E N 0.368 120.588 120.200 0.034 0.000 2.204 118 E HA -0.084 4.072 4.350 -0.323 0.000 0.194 118 E C 1.366 177.990 176.600 0.038 0.000 0.989 118 E CA 0.850 57.273 56.400 0.039 0.000 0.824 118 E CB 0.006 29.692 29.700 -0.023 0.000 0.756 118 E HN 0.442 nan 8.360 nan 0.000 0.477 119 M N 0.145 119.757 119.600 0.021 0.000 2.608 119 M HA 0.037 4.323 4.480 -0.323 0.000 0.224 119 M C -0.270 176.089 176.300 0.098 0.000 1.204 119 M CA 0.275 55.611 55.300 0.060 0.000 0.984 119 M CB 0.042 32.683 32.600 0.068 0.000 1.691 119 M HN -0.045 nan 8.290 nan 0.000 0.469 120 Q N -1.328 118.520 119.800 0.080 0.000 2.493 120 Q HA -0.136 4.010 4.340 -0.323 0.000 0.260 120 Q C 0.472 176.559 176.000 0.145 0.000 0.905 120 Q CA 0.327 56.208 55.803 0.129 0.000 1.140 120 Q CB -2.229 26.610 28.738 0.169 0.000 1.435 120 Q HN 0.748 nan 8.270 nan 0.000 0.581 121 G N 1.142 109.874 108.800 -0.113 0.000 2.535 121 G HA2 0.527 4.293 3.960 -0.323 0.000 0.282 121 G HA3 0.527 4.293 3.960 -0.323 0.000 0.282 121 G C -2.162 172.347 174.900 -0.652 0.000 1.350 121 G CA -0.737 43.972 45.100 -0.651 0.000 1.039 121 G HN 0.048 nan 8.290 nan 0.000 0.509 122 P HA 0.202 nan 4.420 nan 0.000 0.274 122 P C -0.661 176.497 177.300 -0.236 0.000 1.246 122 P CA -0.443 62.369 63.100 -0.479 0.000 0.795 122 P CB 0.908 32.288 31.700 -0.533 0.000 1.006 123 K N 1.449 121.811 120.400 -0.063 0.000 2.326 123 K HA 0.298 4.424 4.320 -0.323 0.000 0.275 123 K C 0.149 176.754 176.600 0.007 0.000 1.018 123 K CA -0.229 56.057 56.287 -0.002 0.000 0.962 123 K CB 0.130 32.646 32.500 0.026 0.000 0.953 123 K HN 0.417 nan 8.250 nan 0.000 0.475 124 I N 5.179 125.793 120.570 0.073 0.000 2.420 124 I HA 0.240 4.216 4.170 -0.323 0.000 0.282 124 I C -2.288 173.912 176.117 0.140 0.000 1.019 124 I CA -2.889 58.481 61.300 0.117 0.000 1.130 124 I CB 1.094 39.233 38.000 0.231 0.000 1.262 124 I HN 0.131 nan 8.210 nan 0.000 0.454 125 P HA 0.008 nan 4.420 nan 0.000 0.266 125 P C -1.029 176.339 177.300 0.113 0.000 1.195 125 P CA 0.271 63.390 63.100 0.032 0.000 0.768 125 P CB 0.501 32.166 31.700 -0.059 0.000 0.838 126 W N 4.449 125.689 121.300 -0.100 0.000 2.883 126 W HA 0.460 4.909 4.660 -0.351 0.000 0.335 126 W C -0.990 175.411 176.519 -0.197 0.000 1.083 126 W CA -0.617 56.696 57.345 -0.054 0.000 1.233 126 W CB 1.641 31.214 29.460 0.189 0.000 1.412 126 W HN 0.222 nan 8.180 nan 0.000 0.490 127 R N 4.410 124.290 120.500 -1.032 0.000 2.637 127 R HA 0.623 4.769 4.340 -0.323 0.000 0.291 127 R C -0.123 175.241 176.300 -1.560 0.000 0.963 127 R CA -0.750 54.661 56.100 -1.150 0.000 0.901 127 R CB 1.266 30.946 30.300 -1.032 0.000 1.160 127 R HN 0.666 nan 8.270 nan 0.000 0.457 128 C N -0.868 117.733 119.300 -1.165 0.000 2.352 128 C HA 0.916 5.182 4.460 -0.323 0.000 0.387 128 C C 1.351 176.199 174.990 -0.238 0.000 1.294 128 C CA 0.498 59.019 59.018 -0.829 0.000 2.137 128 C CB 0.596 27.956 27.740 -0.633 0.000 2.146 128 C HN 1.040 nan 8.230 nan 0.000 0.559 129 G N 0.231 109.004 108.800 -0.044 0.000 2.205 129 G HA2 -0.110 3.656 3.960 -0.323 0.000 0.180 129 G HA3 -0.110 3.656 3.960 -0.323 0.000 0.180 129 G C 0.056 174.930 174.900 -0.045 0.000 1.004 129 G CA -0.253 44.862 45.100 0.025 0.000 0.670 129 G HN 0.955 nan 8.290 nan 0.000 0.496 130 R N 0.073 120.499 120.500 -0.123 0.000 2.623 130 R HA 0.465 4.611 4.340 -0.323 0.000 0.271 130 R C -0.217 175.787 176.300 -0.492 0.000 1.043 130 R CA 0.205 56.070 56.100 -0.392 0.000 1.083 130 R CB 1.190 31.340 30.300 -0.250 0.000 0.974 130 R HN 0.096 nan 8.270 nan 0.000 0.436 131 V N 2.777 122.086 119.914 -1.009 0.000 2.487 131 V HA 0.090 4.016 4.120 -0.323 0.000 0.298 131 V C -0.549 175.258 176.094 -0.479 0.000 1.028 131 V CA -0.993 60.983 62.300 -0.539 0.000 0.860 131 V CB 1.905 33.555 31.823 -0.290 0.000 0.991 131 V HN 0.678 nan 8.190 nan 0.000 0.427 132 D N 2.906 123.165 120.400 -0.236 0.000 2.493 132 D HA 0.264 4.710 4.640 -0.323 0.000 0.240 132 D C 0.659 176.891 176.300 -0.114 0.000 1.142 132 D CA 0.651 54.553 54.000 -0.163 0.000 0.872 132 D CB 0.865 41.615 40.800 -0.082 0.000 1.173 132 D HN 0.794 nan 8.370 nan 0.000 0.467 133 T N -0.175 114.318 114.554 -0.103 0.000 3.327 133 T HA 0.315 4.471 4.350 -0.323 0.000 0.373 133 T C -1.906 172.769 174.700 -0.041 0.000 1.589 133 T CA -1.458 60.617 62.100 -0.041 0.000 1.497 133 T CB 1.476 70.339 68.868 -0.009 0.000 1.032 133 T HN 0.098 nan 8.240 nan 0.000 0.640 134 P HA -0.176 nan 4.420 nan 0.000 0.218 134 P C 1.014 178.306 177.300 -0.013 0.000 1.148 134 P CA 1.253 64.340 63.100 -0.023 0.000 0.822 134 P CB 0.238 31.930 31.700 -0.013 0.000 0.784 135 E N -0.744 119.455 120.200 -0.002 0.000 2.476 135 E HA 0.016 4.172 4.350 -0.323 0.000 0.191 135 E C 0.168 176.773 176.600 0.008 0.000 1.064 135 E CA -0.097 56.307 56.400 0.005 0.000 0.866 135 E CB -0.297 29.411 29.700 0.013 0.000 0.952 135 E HN 0.039 nan 8.360 nan 0.000 0.492 136 D N 1.273 121.674 120.400 0.002 0.000 2.364 136 D HA 0.129 4.575 4.640 -0.323 0.000 0.251 136 D C -1.078 175.208 176.300 -0.024 0.000 1.282 136 D CA -0.324 53.681 54.000 0.007 0.000 0.927 136 D CB 1.273 42.098 40.800 0.042 0.000 1.267 136 D HN -0.122 nan 8.370 nan 0.000 0.531 137 T N 1.557 116.094 114.554 -0.028 0.000 2.909 137 T HA 0.432 4.588 4.350 -0.323 0.000 0.286 137 T C 0.189 174.871 174.700 -0.030 0.000 1.002 137 T CA -0.165 61.903 62.100 -0.053 0.000 1.074 137 T CB 1.506 70.352 68.868 -0.035 0.000 0.984 137 T HN 0.119 nan 8.240 nan 0.000 0.495 138 T N 4.975 119.511 114.554 -0.030 0.000 2.809 138 T HA 0.414 4.570 4.350 -0.323 0.000 0.296 138 T C -2.543 172.174 174.700 0.029 0.000 1.015 138 T CA -1.239 60.884 62.100 0.039 0.000 0.954 138 T CB 1.156 70.106 68.868 0.137 0.000 0.950 138 T HN 0.265 nan 8.240 nan 0.000 0.450 139 P HA 0.156 nan 4.420 nan 0.000 0.276 139 P C 0.568 177.826 177.300 -0.070 0.000 1.230 139 P CA -0.392 62.676 63.100 -0.053 0.000 0.776 139 P CB 0.635 32.319 31.700 -0.027 0.000 0.888 140 D N 1.794 122.111 120.400 -0.139 0.000 2.363 140 D HA -0.111 4.335 4.640 -0.323 0.000 0.220 140 D C -0.366 175.921 176.300 -0.021 0.000 0.994 140 D CA 0.220 54.152 54.000 -0.113 0.000 0.890 140 D CB -0.996 39.753 40.800 -0.085 0.000 0.906 140 D HN 0.348 nan 8.370 nan 0.000 0.530 141 N N 1.120 119.818 118.700 -0.004 0.000 2.276 141 N HA 0.101 4.647 4.740 -0.323 0.000 0.279 141 N C 1.102 176.633 175.510 0.036 0.000 1.379 141 N CA 0.520 53.587 53.050 0.029 0.000 0.886 141 N CB -0.045 38.453 38.487 0.019 0.000 1.199 141 N HN 0.382 nan 8.380 nan 0.000 0.493 142 G N 2.153 110.992 108.800 0.064 0.000 2.212 142 G HA2 -0.363 3.403 3.960 -0.323 0.000 0.267 142 G HA3 -0.363 3.403 3.960 -0.323 0.000 0.267 142 G C 0.938 175.891 174.900 0.087 0.000 1.002 142 G CA 0.400 45.549 45.100 0.082 0.000 0.729 142 G HN 0.682 nan 8.290 nan 0.000 0.517 143 R N -1.459 119.066 120.500 0.042 0.000 2.237 143 R HA 0.312 4.458 4.340 -0.323 0.000 0.195 143 R C 0.949 177.308 176.300 0.099 0.000 0.956 143 R CA 0.057 56.179 56.100 0.036 0.000 1.029 143 R CB 0.235 30.502 30.300 -0.055 0.000 0.972 143 R HN 0.302 nan 8.270 nan 0.000 0.493 144 L N 2.511 123.722 121.223 -0.020 0.000 2.375 144 L HA 0.395 4.541 4.340 -0.323 0.000 0.268 144 L C -2.042 174.756 176.870 -0.121 0.000 1.058 144 L CA -2.198 52.580 54.840 -0.103 0.000 0.803 144 L CB 0.913 42.747 42.059 -0.375 0.000 1.212 144 L HN -0.088 nan 8.230 nan 0.000 0.451 145 P HA 0.112 nan 4.420 nan 0.000 0.275 145 P C -0.951 176.346 177.300 -0.004 0.000 1.227 145 P CA -0.465 62.324 63.100 -0.519 0.000 0.781 145 P CB 1.007 32.131 31.700 -0.960 0.000 0.906 146 D N 1.281 121.734 120.400 0.088 0.000 2.304 146 D HA 0.250 4.696 4.640 -0.323 0.000 0.247 146 D C 1.064 177.369 176.300 0.008 0.000 1.089 146 D CA -0.293 53.719 54.000 0.020 0.000 0.910 146 D CB 1.169 41.895 40.800 -0.122 0.000 1.199 146 D HN 0.353 nan 8.370 nan 0.000 0.426 147 A N 1.488 124.343 122.820 0.059 0.000 2.195 147 A HA -0.048 4.078 4.320 -0.323 0.000 0.210 147 A C 0.757 178.343 177.584 0.003 0.000 1.165 147 A CA 0.135 52.175 52.037 0.006 0.000 0.806 147 A CB 0.044 18.945 19.000 -0.165 0.000 0.847 147 A HN 0.504 nan 8.150 nan 0.000 0.482 148 D N -0.031 120.394 120.400 0.043 0.000 3.072 148 D HA 0.189 4.635 4.640 -0.323 0.000 0.250 148 D C -0.074 176.207 176.300 -0.031 0.000 1.304 148 D CA -0.021 54.018 54.000 0.065 0.000 0.861 148 D CB 0.159 41.027 40.800 0.113 0.000 1.062 148 D HN -0.012 nan 8.370 nan 0.000 0.481 149 K N 0.462 120.822 120.400 -0.066 0.000 2.349 149 K HA 0.361 4.487 4.320 -0.323 0.000 0.243 149 K C -0.120 176.544 176.600 0.106 0.000 1.058 149 K CA -0.589 55.639 56.287 -0.098 0.000 0.871 149 K CB 1.428 33.589 32.500 -0.564 0.000 1.337 149 K HN 0.177 nan 8.250 nan 0.000 0.469 150 D N -1.256 119.250 120.400 0.177 0.000 2.564 150 D HA 0.393 4.839 4.640 -0.323 0.000 0.273 150 D C 0.866 177.350 176.300 0.307 0.000 1.192 150 D CA -0.539 53.599 54.000 0.231 0.000 1.080 150 D CB 0.141 41.059 40.800 0.196 0.000 1.160 150 D HN 0.339 nan 8.370 nan 0.000 0.607 151 A N -0.273 122.718 122.820 0.284 0.000 1.940 151 A HA -0.195 3.931 4.320 -0.323 0.000 0.219 151 A C 1.609 179.391 177.584 0.329 0.000 1.176 151 A CA 1.783 54.036 52.037 0.361 0.000 0.631 151 A CB -0.856 18.326 19.000 0.304 0.000 0.814 151 A HN 0.584 nan 8.150 nan 0.000 0.446 152 D N -1.645 118.899 120.400 0.240 0.000 2.144 152 D HA -0.165 4.281 4.640 -0.323 0.000 0.199 152 D C 1.669 178.124 176.300 0.259 0.000 0.984 152 D CA 1.627 55.747 54.000 0.199 0.000 0.834 152 D CB -0.443 40.451 40.800 0.156 0.000 0.955 152 D HN 0.666 nan 8.370 nan 0.000 0.465 153 Y N 1.849 122.266 120.300 0.195 0.000 2.145 153 Y HA -0.221 4.135 4.550 -0.323 0.000 0.286 153 Y C 2.248 178.329 175.900 0.302 0.000 1.145 153 Y CA 1.179 59.408 58.100 0.214 0.000 1.148 153 Y CB -0.345 38.221 38.460 0.178 0.000 0.981 153 Y HN -0.233 nan 8.280 nan 0.000 0.507 154 V N 1.260 121.432 119.914 0.430 0.000 2.287 154 V HA -0.342 3.584 4.120 -0.323 0.000 0.248 154 V C 2.559 178.953 176.094 0.500 0.000 1.053 154 V CA 2.406 64.983 62.300 0.462 0.000 1.027 154 V CB -0.834 31.266 31.823 0.463 0.000 0.646 154 V HN 0.397 nan 8.190 nan 0.000 0.447 155 R N -0.226 120.537 120.500 0.438 0.000 2.083 155 R HA -0.182 3.964 4.340 -0.323 0.000 0.237 155 R C 2.380 178.831 176.300 0.251 0.000 1.137 155 R CA 2.269 58.588 56.100 0.366 0.000 0.951 155 R CB -0.572 29.852 30.300 0.206 0.000 0.851 155 R HN 0.533 nan 8.270 nan 0.000 0.434 156 T N 0.677 115.326 114.554 0.158 0.000 2.746 156 T HA -0.160 3.996 4.350 -0.323 0.000 0.267 156 T C 1.320 176.033 174.700 0.021 0.000 1.039 156 T CA 1.480 63.624 62.100 0.074 0.000 1.142 156 T CB -0.393 68.502 68.868 0.044 0.000 0.866 156 T HN 0.291 nan 8.240 nan 0.000 0.444 157 F N 1.211 121.059 119.950 -0.169 0.000 2.069 157 F HA -0.093 4.240 4.527 -0.324 0.000 0.298 157 F C 1.654 177.373 175.800 -0.135 0.000 1.113 157 F CA 1.272 59.112 58.000 -0.267 0.000 1.214 157 F CB -0.564 38.138 39.000 -0.498 0.000 0.978 157 F HN 0.117 nan 8.300 nan 0.000 0.474 158 F N 0.702 120.694 119.950 0.069 0.000 2.546 158 F HA -0.126 4.207 4.527 -0.324 0.000 0.298 158 F C 2.334 178.117 175.800 -0.029 0.000 1.120 158 F CA 1.033 59.061 58.000 0.047 0.000 1.456 158 F CB -0.597 38.532 39.000 0.215 0.000 1.088 158 F HN 0.105 nan 8.300 nan 0.000 0.572 159 Q N -0.368 119.483 119.800 0.086 0.000 2.224 159 Q HA -0.180 3.966 4.340 -0.323 0.000 0.203 159 Q C 2.259 178.220 176.000 -0.066 0.000 0.970 159 Q CA 0.797 56.626 55.803 0.042 0.000 0.865 159 Q CB -0.187 28.573 28.738 0.038 0.000 0.922 159 Q HN 0.366 nan 8.270 nan 0.000 0.445 160 R N 0.525 120.908 120.500 -0.195 0.000 2.189 160 R HA -0.041 4.105 4.340 -0.323 0.000 0.223 160 R C 1.270 177.408 176.300 -0.271 0.000 1.092 160 R CA 0.692 56.620 56.100 -0.288 0.000 0.989 160 R CB 0.157 30.218 30.300 -0.399 0.000 0.876 160 R HN 0.249 nan 8.270 nan 0.000 0.457 161 L N 0.556 121.729 121.223 -0.083 0.000 2.653 161 L HA 0.107 4.253 4.340 -0.323 0.000 0.231 161 L C 0.149 177.240 176.870 0.368 0.000 1.153 161 L CA -0.228 54.764 54.840 0.254 0.000 0.933 161 L CB -0.122 42.096 42.059 0.265 0.000 1.175 161 L HN 0.220 nan 8.230 nan 0.000 0.473 162 N N 1.147 119.969 118.700 0.204 0.000 2.740 162 N HA -0.194 4.352 4.740 -0.323 0.000 0.248 162 N C -0.505 175.116 175.510 0.185 0.000 1.062 162 N CA 0.727 53.887 53.050 0.183 0.000 0.704 162 N CB -0.363 38.272 38.487 0.247 0.000 0.968 162 N HN 0.103 nan 8.380 nan 0.000 0.547 163 M N 0.649 120.382 119.600 0.220 0.000 2.364 163 M HA 0.341 4.627 4.480 -0.323 0.000 0.334 163 M C 0.648 177.046 176.300 0.163 0.000 1.107 163 M CA -0.719 54.703 55.300 0.204 0.000 0.988 163 M CB 1.426 34.203 32.600 0.296 0.000 1.673 163 M HN 0.343 nan 8.290 nan 0.000 0.441 164 N N 1.032 119.801 118.700 0.114 0.000 2.476 164 N HA 0.247 4.793 4.740 -0.323 0.000 0.287 164 N C 0.150 175.732 175.510 0.121 0.000 1.262 164 N CA -0.376 52.738 53.050 0.107 0.000 0.980 164 N CB 0.365 38.899 38.487 0.079 0.000 1.163 164 N HN 0.356 nan 8.380 nan 0.000 0.592 165 D N -0.358 120.127 120.400 0.142 0.000 2.116 165 D HA -0.137 4.309 4.640 -0.323 0.000 0.193 165 D C 1.743 178.157 176.300 0.191 0.000 0.998 165 D CA 1.578 55.723 54.000 0.242 0.000 0.836 165 D CB -0.092 40.801 40.800 0.155 0.000 0.951 165 D HN 0.497 nan 8.370 nan 0.000 0.449 166 R N 0.390 120.965 120.500 0.125 0.000 2.075 166 R HA -0.068 4.078 4.340 -0.323 0.000 0.232 166 R C 2.256 178.652 176.300 0.159 0.000 1.126 166 R CA 0.996 57.177 56.100 0.134 0.000 0.963 166 R CB -0.158 30.209 30.300 0.112 0.000 0.858 166 R HN 0.344 nan 8.270 nan 0.000 0.435 167 E N 0.131 120.388 120.200 0.094 0.000 2.106 167 E HA -0.141 4.015 4.350 -0.323 0.000 0.192 167 E C 2.040 178.601 176.600 -0.064 0.000 0.984 167 E CA 1.190 57.617 56.400 0.046 0.000 0.806 167 E CB 0.053 29.781 29.700 0.046 0.000 0.750 167 E HN 0.082 nan 8.360 nan 0.000 0.458 168 V N 0.783 120.598 119.914 -0.165 0.000 2.261 168 V HA -0.233 3.693 4.120 -0.323 0.000 0.246 168 V C 2.315 178.201 176.094 -0.347 0.000 1.047 168 V CA 1.379 63.370 62.300 -0.515 0.000 1.015 168 V CB -0.340 31.171 31.823 -0.520 0.000 0.642 168 V HN 0.140 nan 8.190 nan 0.000 0.446 169 V N 0.326 120.166 119.914 -0.124 0.000 2.343 169 V HA -0.255 3.671 4.120 -0.323 0.000 0.247 169 V C 2.680 178.954 176.094 0.300 0.000 1.051 169 V CA 1.987 64.320 62.300 0.055 0.000 1.036 169 V CB -1.181 30.732 31.823 0.150 0.000 0.654 169 V HN 0.557 nan 8.190 nan 0.000 0.451 170 A N -0.165 122.863 122.820 0.347 0.000 1.877 170 A HA -0.149 3.978 4.320 -0.323 0.000 0.216 170 A C 2.225 180.040 177.584 0.384 0.000 1.186 170 A CA 1.775 54.033 52.037 0.368 0.000 0.620 170 A CB -0.570 18.565 19.000 0.225 0.000 0.822 170 A HN 0.484 nan 8.150 nan 0.000 0.443 171 L N -1.844 119.435 121.223 0.093 0.000 2.079 171 L HA -0.198 3.948 4.340 -0.323 0.000 0.210 171 L C 2.707 179.477 176.870 -0.167 0.000 1.081 171 L CA 1.642 56.481 54.840 -0.001 0.000 0.752 171 L CB -0.373 41.591 42.059 -0.157 0.000 0.896 171 L HN 0.393 nan 8.230 nan 0.000 0.433 172 M N -0.003 119.378 119.600 -0.366 0.000 2.446 172 M HA -0.068 4.218 4.480 -0.323 0.000 0.263 172 M C 1.906 177.503 176.300 -1.172 0.000 1.066 172 M CA 1.165 55.995 55.300 -0.783 0.000 1.087 172 M CB -0.586 31.650 32.600 -0.605 0.000 1.406 172 M HN 0.168 nan 8.290 nan 0.000 0.459 173 G N -0.963 107.465 108.800 -0.621 0.000 2.498 173 G HA2 -0.085 3.681 3.960 -0.323 0.000 0.219 173 G HA3 -0.085 3.681 3.960 -0.323 0.000 0.219 173 G C 1.477 175.888 174.900 -0.815 0.000 1.119 173 G CA 0.723 45.323 45.100 -0.832 0.000 0.766 173 G HN 0.602 nan 8.290 nan 0.000 0.552 174 A N -0.018 122.430 122.820 -0.620 0.000 2.178 174 A HA -0.014 4.112 4.320 -0.323 0.000 0.218 174 A C 1.745 178.940 177.584 -0.647 0.000 1.157 174 A CA 0.931 52.647 52.037 -0.534 0.000 0.689 174 A CB -0.671 18.188 19.000 -0.236 0.000 0.787 174 A HN 0.617 nan 8.150 nan 0.000 0.465 175 H N -1.032 117.346 119.070 -1.154 0.000 2.563 175 H HA 0.145 4.507 4.556 -0.323 0.000 0.272 175 H C 2.091 176.847 175.328 -0.953 0.000 1.005 175 H CA 0.062 55.184 56.048 -1.544 0.000 1.171 175 H CB 0.184 28.549 29.762 -2.328 0.000 1.351 175 H HN 0.600 nan 8.280 nan 0.000 0.602 176 A N 0.733 123.226 122.820 -0.546 0.000 2.119 176 A HA 0.013 4.139 4.320 -0.323 0.000 0.217 176 A C 0.916 178.408 177.584 -0.154 0.000 1.153 176 A CA 0.332 52.203 52.037 -0.276 0.000 0.692 176 A CB -0.082 18.679 19.000 -0.398 0.000 0.799 176 A HN 0.200 nan 8.150 nan 0.000 0.458 177 L N -0.830 120.276 121.223 -0.195 0.000 2.334 177 L HA 0.558 4.704 4.340 -0.323 0.000 0.277 177 L C 1.345 178.283 176.870 0.113 0.000 1.075 177 L CA 0.100 54.916 54.840 -0.039 0.000 0.804 177 L CB 0.681 42.715 42.059 -0.041 0.000 1.174 177 L HN 0.545 nan 8.230 nan 0.000 0.438 178 G N 2.720 111.609 108.800 0.148 0.000 2.566 178 G HA2 -0.260 3.506 3.960 -0.323 0.000 0.280 178 G HA3 -0.260 3.506 3.960 -0.323 0.000 0.280 178 G C -0.540 174.507 174.900 0.246 0.000 1.225 178 G CA 0.482 45.703 45.100 0.202 0.000 0.966 178 G HN 1.016 nan 8.290 nan 0.000 0.560 179 K N -2.094 118.409 120.400 0.171 0.000 2.672 179 K HA 0.644 4.770 4.320 -0.323 0.000 0.295 179 K C -0.506 175.843 176.600 -0.418 0.000 1.042 179 K CA -0.234 55.911 56.287 -0.235 0.000 0.869 179 K CB 0.854 33.139 32.500 -0.357 0.000 1.541 179 K HN 1.355 nan 8.250 nan 0.000 0.396 180 T N -0.715 113.449 114.554 -0.650 0.000 2.909 180 T HA 0.455 4.611 4.350 -0.323 0.000 0.286 180 T C -0.725 173.727 174.700 -0.414 0.000 1.002 180 T CA -0.513 61.375 62.100 -0.354 0.000 1.074 180 T CB 0.459 69.148 68.868 -0.299 0.000 0.984 180 T HN 0.585 nan 8.240 nan 0.000 0.495 181 H N 1.687 120.746 119.070 -0.019 0.000 2.589 181 H HA 0.423 4.785 4.556 -0.324 0.000 0.335 181 H C 0.694 176.018 175.328 -0.007 0.000 1.019 181 H CA -0.980 55.053 56.048 -0.025 0.000 1.213 181 H CB 1.509 31.256 29.762 -0.024 0.000 1.472 181 H HN 0.460 nan 8.280 nan 0.000 0.508 182 L N 2.536 123.795 121.223 0.061 0.000 2.021 182 L HA -0.216 3.930 4.340 -0.323 0.000 0.215 182 L C 1.646 178.531 176.870 0.024 0.000 1.074 182 L CA 1.935 56.783 54.840 0.014 0.000 0.760 182 L CB -0.220 41.827 42.059 -0.020 0.000 0.889 182 L HN 0.584 nan 8.230 nan 0.000 0.433 183 K N -0.981 119.444 120.400 0.041 0.000 2.362 183 K HA -0.108 4.018 4.320 -0.323 0.000 0.200 183 K C 1.594 178.220 176.600 0.042 0.000 1.046 183 K CA 0.957 57.261 56.287 0.028 0.000 0.952 183 K CB -0.153 32.358 32.500 0.018 0.000 0.753 183 K HN 0.409 nan 8.250 nan 0.000 0.466 184 N N -0.009 118.736 118.700 0.075 0.000 2.319 184 N HA -0.064 4.482 4.740 -0.323 0.000 0.189 184 N C 1.728 177.307 175.510 0.114 0.000 1.042 184 N CA 1.613 54.715 53.050 0.086 0.000 0.879 184 N CB 0.004 38.551 38.487 0.100 0.000 1.052 184 N HN 0.121 nan 8.380 nan 0.000 0.446 185 S N -1.757 114.033 115.700 0.150 0.000 2.540 185 S HA 0.366 4.642 4.470 -0.323 0.000 0.222 185 S C 1.209 175.863 174.600 0.090 0.000 1.008 185 S CA 0.462 58.779 58.200 0.194 0.000 0.939 185 S CB 0.943 64.340 63.200 0.329 0.000 0.865 185 S HN 0.437 nan 8.310 nan 0.000 0.499 186 G N 0.219 109.000 108.800 -0.032 0.000 2.132 186 G HA2 -0.210 3.556 3.960 -0.323 0.000 0.234 186 G HA3 -0.210 3.556 3.960 -0.323 0.000 0.234 186 G C -0.350 174.222 174.900 -0.546 0.000 0.989 186 G CA 0.166 45.111 45.100 -0.259 0.000 0.676 186 G HN 0.535 nan 8.290 nan 0.000 0.522 187 Y N -0.651 119.642 120.300 -0.013 0.000 2.512 187 Y HA 0.704 5.060 4.550 -0.323 0.000 0.348 187 Y C 0.001 175.840 175.900 -0.102 0.000 0.990 187 Y CA -1.288 56.777 58.100 -0.058 0.000 1.033 187 Y CB 2.317 40.741 38.460 -0.060 0.000 1.259 187 Y HN 0.164 nan 8.280 nan 0.000 0.461 188 E N 1.038 121.243 120.200 0.010 0.000 2.275 188 E HA 0.718 4.874 4.350 -0.323 0.000 0.270 188 E C -0.627 175.887 176.600 -0.143 0.000 0.882 188 E CA -0.302 56.047 56.400 -0.085 0.000 0.758 188 E CB 1.838 31.500 29.700 -0.063 0.000 1.195 188 E HN 0.921 nan 8.360 nan 0.000 0.419 189 G N 3.785 112.445 108.800 -0.233 0.000 2.428 189 G HA2 0.082 3.848 3.960 -0.323 0.000 0.681 189 G HA3 0.082 3.848 3.960 -0.323 0.000 0.681 189 G C -3.075 171.596 174.900 -0.381 0.000 1.340 189 G CA -0.522 44.442 45.100 -0.227 0.000 0.915 189 G HN 0.487 nan 8.290 nan 0.000 0.645 190 P HA 0.308 nan 4.420 nan 0.000 0.282 190 P C 0.390 177.606 177.300 -0.141 0.000 1.259 190 P CA -0.623 62.361 63.100 -0.194 0.000 0.826 190 P CB 1.146 32.829 31.700 -0.028 0.000 1.064 191 W N 0.857 122.137 121.300 -0.034 0.000 2.863 191 W HA 0.181 4.648 4.660 -0.322 0.000 0.258 191 W C 0.978 177.370 176.519 -0.212 0.000 1.298 191 W CA 0.708 58.056 57.345 0.006 0.000 1.451 191 W CB 0.366 29.864 29.460 0.064 0.000 1.107 191 W HN 0.500 nan 8.180 nan 0.000 0.641 192 G N -1.632 107.045 108.800 -0.205 0.000 2.706 192 G HA2 0.430 4.196 3.960 -0.323 0.000 0.307 192 G HA3 0.430 4.196 3.960 -0.323 0.000 0.307 192 G C 0.096 174.664 174.900 -0.554 0.000 1.307 192 G CA 0.076 44.720 45.100 -0.760 0.000 0.790 192 G HN -0.122 nan 8.290 nan 0.000 0.503 193 A N -0.799 121.795 122.820 -0.377 0.000 1.887 193 A HA 0.602 4.728 4.320 -0.323 0.000 0.212 193 A C 1.787 179.370 177.584 -0.000 0.000 1.198 193 A CA 1.841 53.859 52.037 -0.031 0.000 0.628 193 A CB -0.541 18.512 19.000 0.088 0.000 0.847 193 A HN 1.834 nan 8.150 nan 0.000 0.449 194 A N 1.040 123.849 122.820 -0.018 0.000 3.015 194 A HA 0.337 4.463 4.320 -0.323 0.000 0.293 194 A C 0.415 178.005 177.584 0.009 0.000 1.572 194 A CA -0.532 51.512 52.037 0.011 0.000 1.274 194 A CB -0.667 18.344 19.000 0.018 0.000 1.156 194 A HN 0.453 nan 8.150 nan 0.000 0.562 195 N N 1.663 120.377 118.700 0.024 0.000 2.348 195 N HA -0.166 4.380 4.740 -0.323 0.000 0.185 195 N C 0.379 175.918 175.510 0.048 0.000 1.019 195 N CA 1.569 54.643 53.050 0.041 0.000 0.880 195 N CB -0.035 38.483 38.487 0.051 0.000 0.965 195 N HN 0.851 nan 8.380 nan 0.000 0.437 196 N N -0.791 117.941 118.700 0.053 0.000 2.365 196 N HA 0.120 4.666 4.740 -0.323 0.000 0.257 196 N C -1.096 174.456 175.510 0.071 0.000 1.287 196 N CA -0.285 52.803 53.050 0.063 0.000 0.882 196 N CB 0.246 38.776 38.487 0.072 0.000 1.250 196 N HN -0.214 nan 8.380 nan 0.000 0.507 197 V N 1.120 121.073 119.914 0.066 0.000 2.483 197 V HA 0.395 4.321 4.120 -0.323 0.000 0.297 197 V C -1.000 175.156 176.094 0.104 0.000 1.027 197 V CA -0.977 61.381 62.300 0.097 0.000 0.855 197 V CB 1.531 33.406 31.823 0.086 0.000 0.995 197 V HN 0.207 nan 8.190 nan 0.000 0.424 198 F N 5.590 125.541 119.950 0.001 0.000 2.438 198 F HA 0.558 4.894 4.527 -0.318 0.000 0.360 198 F C 0.758 176.658 175.800 0.166 0.000 1.118 198 F CA 0.527 58.508 58.000 -0.031 0.000 1.164 198 F CB 0.598 39.473 39.000 -0.208 0.000 1.131 198 F HN 0.723 nan 8.300 nan 0.000 0.527 199 T N 0.769 115.300 114.554 -0.038 0.000 2.681 199 T HA 0.253 4.409 4.350 -0.323 0.000 0.296 199 T C 0.080 174.837 174.700 0.094 0.000 1.157 199 T CA -0.690 61.535 62.100 0.209 0.000 1.025 199 T CB 1.180 70.109 68.868 0.102 0.000 1.441 199 T HN 0.595 nan 8.240 nan 0.000 0.504 200 N N -0.733 118.058 118.700 0.152 0.000 2.322 200 N HA 0.101 4.648 4.740 -0.323 0.000 0.216 200 N C 1.137 176.627 175.510 -0.035 0.000 1.144 200 N CA -0.401 52.638 53.050 -0.020 0.000 0.830 200 N CB 0.210 38.751 38.487 0.090 0.000 1.034 200 N HN 0.705 nan 8.380 nan 0.000 0.484 201 E N 0.659 120.813 120.200 -0.077 0.000 2.160 201 E HA -0.253 3.903 4.350 -0.323 0.000 0.195 201 E C 1.149 177.689 176.600 -0.100 0.000 0.991 201 E CA 0.930 57.289 56.400 -0.068 0.000 0.810 201 E CB -0.109 29.543 29.700 -0.080 0.000 0.742 201 E HN 0.550 nan 8.360 nan 0.000 0.466 202 F N 0.412 120.112 119.950 -0.417 0.000 2.091 202 F HA -0.286 4.048 4.527 -0.322 0.000 0.299 202 F C 1.565 177.093 175.800 -0.453 0.000 1.103 202 F CA 1.846 59.535 58.000 -0.518 0.000 1.228 202 F CB -0.507 37.962 39.000 -0.885 0.000 0.984 202 F HN 0.091 nan 8.300 nan 0.000 0.477 203 Y N -0.177 120.015 120.300 -0.181 0.000 2.220 203 Y HA -0.127 4.229 4.550 -0.324 0.000 0.291 203 Y C 2.384 178.192 175.900 -0.154 0.000 1.129 203 Y CA 1.143 59.108 58.100 -0.226 0.000 1.161 203 Y CB -0.792 37.591 38.460 -0.128 0.000 0.997 203 Y HN 0.036 nan 8.280 nan 0.000 0.522 204 L N -0.046 121.207 121.223 0.050 0.000 2.046 204 L HA -0.247 3.899 4.340 -0.323 0.000 0.208 204 L C 1.986 178.891 176.870 0.059 0.000 1.077 204 L CA 1.215 56.084 54.840 0.047 0.000 0.747 204 L CB -0.518 41.567 42.059 0.042 0.000 0.896 204 L HN 0.270 nan 8.230 nan 0.000 0.432 205 N N 0.079 118.813 118.700 0.057 0.000 2.142 205 N HA -0.137 4.409 4.740 -0.323 0.000 0.186 205 N C 1.956 177.701 175.510 0.393 0.000 1.023 205 N CA 1.097 54.279 53.050 0.219 0.000 0.852 205 N CB -0.390 38.249 38.487 0.253 0.000 0.998 205 N HN 0.239 nan 8.380 nan 0.000 0.424 206 L N 0.490 121.759 121.223 0.077 0.000 2.043 206 L HA -0.155 3.991 4.340 -0.323 0.000 0.212 206 L C 2.042 179.002 176.870 0.150 0.000 1.075 206 L CA 1.089 55.904 54.840 -0.041 0.000 0.752 206 L CB -0.266 41.524 42.059 -0.448 0.000 0.891 206 L HN 0.162 nan 8.230 nan 0.000 0.432 207 L N -1.375 119.894 121.223 0.076 0.000 2.162 207 L HA -0.093 4.053 4.340 -0.323 0.000 0.205 207 L C 1.852 178.779 176.870 0.095 0.000 1.086 207 L CA 1.200 56.077 54.840 0.061 0.000 0.778 207 L CB -0.366 41.703 42.059 0.016 0.000 0.928 207 L HN 0.324 nan 8.230 nan 0.000 0.446 208 N N -1.278 117.481 118.700 0.099 0.000 2.409 208 N HA -0.007 4.539 4.740 -0.323 0.000 0.174 208 N C 0.259 175.763 175.510 -0.010 0.000 1.037 208 N CA -0.095 52.983 53.050 0.047 0.000 0.898 208 N CB 0.480 38.989 38.487 0.037 0.000 1.010 208 N HN 0.195 nan 8.380 nan 0.000 0.445 209 E N 1.348 121.522 120.200 -0.043 0.000 2.374 209 E HA 0.089 4.245 4.350 -0.323 0.000 0.260 209 E C -0.846 175.457 176.600 -0.495 0.000 1.101 209 E CA 0.169 56.332 56.400 -0.395 0.000 0.907 209 E CB 0.617 29.805 29.700 -0.853 0.000 1.014 209 E HN 0.055 nan 8.360 nan 0.000 0.427 210 D N 1.652 121.756 120.400 -0.493 0.000 2.396 210 D HA 0.176 4.622 4.640 -0.323 0.000 0.225 210 D C -0.665 175.450 176.300 -0.307 0.000 1.121 210 D CA -0.187 53.660 54.000 -0.256 0.000 0.853 210 D CB 0.060 40.773 40.800 -0.145 0.000 1.043 210 D HN 0.142 nan 8.370 nan 0.000 0.500 211 W N 2.231 123.627 121.300 0.160 0.000 2.376 211 W HA 0.385 4.851 4.660 -0.324 0.000 0.322 211 W C 0.707 177.405 176.519 0.298 0.000 1.160 211 W CA -0.807 56.687 57.345 0.247 0.000 1.218 211 W CB 1.345 31.005 29.460 0.332 0.000 1.205 211 W HN -0.129 nan 8.180 nan 0.000 0.559 212 K N 2.869 123.558 120.400 0.481 0.000 2.426 212 K HA 0.374 4.500 4.320 -0.323 0.000 0.254 212 K C -1.350 175.230 176.600 -0.033 0.000 0.936 212 K CA -1.353 55.067 56.287 0.222 0.000 0.801 212 K CB 2.257 34.806 32.500 0.083 0.000 1.139 212 K HN 0.243 nan 8.250 nan 0.000 0.424 213 L N 3.734 124.678 121.223 -0.466 0.000 2.385 213 L HA 0.161 4.307 4.340 -0.323 0.000 0.281 213 L C -0.562 176.029 176.870 -0.465 0.000 1.106 213 L CA 0.920 55.166 54.840 -0.989 0.000 0.856 213 L CB -0.202 41.032 42.059 -1.375 0.000 1.186 213 L HN 0.595 nan 8.230 nan 0.000 0.453 214 E N 3.997 123.987 120.200 -0.351 0.000 2.393 214 E HA 0.484 4.640 4.350 -0.323 0.000 0.265 214 E C -1.077 175.420 176.600 -0.171 0.000 0.941 214 E CA -1.186 55.095 56.400 -0.198 0.000 0.801 214 E CB 1.872 31.503 29.700 -0.115 0.000 1.313 214 E HN 0.368 nan 8.360 nan 0.000 0.435 215 K N 1.617 121.944 120.400 -0.120 0.000 2.206 215 K HA 0.228 4.354 4.320 -0.323 0.000 0.264 215 K C -0.471 176.079 176.600 -0.083 0.000 0.967 215 K CA -0.560 55.667 56.287 -0.101 0.000 0.844 215 K CB 0.926 33.372 32.500 -0.091 0.000 1.099 215 K HN 0.454 nan 8.250 nan 0.000 0.441 216 N N 0.724 119.374 118.700 -0.084 0.000 2.366 216 N HA 0.042 4.588 4.740 -0.323 0.000 0.277 216 N C 0.142 175.603 175.510 -0.082 0.000 1.275 216 N CA -0.265 52.738 53.050 -0.077 0.000 0.964 216 N CB 0.384 38.822 38.487 -0.082 0.000 1.167 216 N HN 0.333 nan 8.380 nan 0.000 0.568 217 D N -1.489 118.867 120.400 -0.074 0.000 2.378 217 D HA 0.014 4.460 4.640 -0.323 0.000 0.227 217 D C 0.577 176.831 176.300 -0.076 0.000 1.012 217 D CA 0.663 54.624 54.000 -0.066 0.000 0.905 217 D CB -0.276 40.493 40.800 -0.052 0.000 0.895 217 D HN 0.660 nan 8.370 nan 0.000 0.532 218 A N 0.449 123.206 122.820 -0.106 0.000 2.387 218 A HA 0.112 4.238 4.320 -0.323 0.000 0.234 218 A C 0.876 178.386 177.584 -0.123 0.000 1.253 218 A CA -0.113 51.853 52.037 -0.119 0.000 0.894 218 A CB -0.172 18.727 19.000 -0.167 0.000 0.963 218 A HN 0.103 nan 8.150 nan 0.000 0.508 219 N N -0.040 118.596 118.700 -0.108 0.000 2.776 219 N HA -0.137 4.409 4.740 -0.323 0.000 0.250 219 N C -1.129 174.315 175.510 -0.109 0.000 1.112 219 N CA 0.940 53.934 53.050 -0.093 0.000 0.733 219 N CB -1.604 36.841 38.487 -0.070 0.000 1.097 219 N HN 0.552 nan 8.380 nan 0.000 0.558 220 N N 0.788 119.396 118.700 -0.154 0.000 2.370 220 N HA 0.249 4.795 4.740 -0.323 0.000 0.303 220 N C -0.620 174.840 175.510 -0.084 0.000 1.103 220 N CA -0.370 52.586 53.050 -0.156 0.000 0.848 220 N CB 1.024 39.279 38.487 -0.387 0.000 1.235 220 N HN 0.236 nan 8.380 nan 0.000 0.496 221 E N 0.983 121.168 120.200 -0.026 0.000 2.331 221 E HA 0.182 4.338 4.350 -0.323 0.000 0.272 221 E C -0.243 176.367 176.600 0.018 0.000 1.036 221 E CA -0.285 56.073 56.400 -0.070 0.000 0.864 221 E CB 0.980 30.598 29.700 -0.137 0.000 1.035 221 E HN 0.492 nan 8.360 nan 0.000 0.408 222 Q N 1.416 121.155 119.800 -0.101 0.000 2.435 222 Q HA 0.342 4.488 4.340 -0.323 0.000 0.282 222 Q C -1.619 174.266 176.000 -0.192 0.000 1.020 222 Q CA -1.003 54.782 55.803 -0.030 0.000 0.820 222 Q CB 0.805 29.630 28.738 0.146 0.000 1.436 222 Q HN 0.396 nan 8.270 nan 0.000 0.395 223 W N 1.787 123.052 121.300 -0.058 0.000 2.322 223 W HA 0.421 4.888 4.660 -0.323 0.000 0.307 223 W C -0.611 176.055 176.519 0.244 0.000 1.220 223 W CA 0.245 57.575 57.345 -0.025 0.000 1.210 223 W CB 1.053 30.331 29.460 -0.303 0.000 1.223 223 W HN 0.453 nan 8.180 nan 0.000 0.511 224 D N 1.492 122.167 120.400 0.458 0.000 2.342 224 D HA 0.411 4.857 4.640 -0.323 0.000 0.243 224 D C -0.362 176.102 176.300 0.273 0.000 1.019 224 D CA -0.467 53.757 54.000 0.374 0.000 0.864 224 D CB 1.976 42.853 40.800 0.128 0.000 1.315 224 D HN 0.248 nan 8.370 nan 0.000 0.468 225 S N -0.181 115.514 115.700 -0.008 0.000 2.607 225 S HA 0.359 4.636 4.470 -0.323 0.000 0.303 225 S C 0.732 175.156 174.600 -0.294 0.000 1.086 225 S CA -0.766 57.207 58.200 -0.380 0.000 0.995 225 S CB 2.361 64.993 63.200 -0.946 0.000 1.084 225 S HN 0.273 nan 8.310 nan 0.000 0.507 226 K N 0.955 121.177 120.400 -0.297 0.000 2.280 226 K HA -0.020 4.106 4.320 -0.323 0.000 0.202 226 K C 1.614 178.031 176.600 -0.306 0.000 1.047 226 K CA 1.324 57.468 56.287 -0.238 0.000 0.942 226 K CB -0.308 32.076 32.500 -0.195 0.000 0.739 226 K HN 0.539 nan 8.250 nan 0.000 0.457 227 S N -0.169 115.238 115.700 -0.488 0.000 2.561 227 S HA 0.031 4.307 4.470 -0.323 0.000 0.225 227 S C 1.217 175.406 174.600 -0.684 0.000 0.977 227 S CA 0.769 58.562 58.200 -0.679 0.000 0.926 227 S CB 0.274 62.789 63.200 -1.142 0.000 0.769 227 S HN 0.620 nan 8.310 nan 0.000 0.533 228 G N 0.415 108.944 108.800 -0.450 0.000 2.131 228 G HA2 -0.226 3.540 3.960 -0.323 0.000 0.223 228 G HA3 -0.226 3.540 3.960 -0.323 0.000 0.223 228 G C -0.103 174.805 174.900 0.014 0.000 0.990 228 G CA -0.341 44.644 45.100 -0.192 0.000 0.671 228 G HN 0.558 nan 8.290 nan 0.000 0.521 229 Y N -0.848 119.450 120.300 -0.005 0.000 2.519 229 Y HA 0.760 5.117 4.550 -0.322 0.000 0.324 229 Y C 0.611 176.655 175.900 0.239 0.000 1.214 229 Y CA -1.137 57.023 58.100 0.099 0.000 1.260 229 Y CB 1.427 39.993 38.460 0.178 0.000 1.311 229 Y HN 0.342 nan 8.280 nan 0.000 0.505 230 M N 0.741 120.591 119.600 0.416 0.000 2.618 230 M HA 0.674 4.960 4.480 -0.323 0.000 0.281 230 M C -1.819 174.537 176.300 0.094 0.000 1.267 230 M CA -0.934 54.547 55.300 0.303 0.000 0.845 230 M CB 2.280 34.887 32.600 0.011 0.000 1.732 230 M HN 0.367 nan 8.290 nan 0.000 0.461 231 M N 2.341 121.956 119.600 0.024 0.000 2.386 231 M HA 0.553 4.839 4.480 -0.323 0.000 0.293 231 M C -1.368 175.001 176.300 0.115 0.000 1.120 231 M CA -0.426 54.879 55.300 0.008 0.000 0.909 231 M CB 2.186 34.564 32.600 -0.369 0.000 1.661 231 M HN 0.916 nan 8.290 nan 0.000 0.452 232 L N 3.444 124.764 121.223 0.161 0.000 2.464 232 L HA 0.197 4.343 4.340 -0.323 0.000 0.264 232 L C -1.280 175.701 176.870 0.186 0.000 1.199 232 L CA -1.366 53.492 54.840 0.030 0.000 0.818 232 L CB 0.138 42.177 42.059 -0.034 0.000 1.102 232 L HN 0.441 nan 8.230 nan 0.000 0.473 233 P HA -0.158 nan 4.420 nan 0.000 0.216 233 P C 1.434 178.879 177.300 0.242 0.000 1.150 233 P CA 1.453 64.734 63.100 0.302 0.000 0.837 233 P CB 0.027 31.857 31.700 0.216 0.000 0.786 234 T N -3.977 110.683 114.554 0.177 0.000 2.867 234 T HA -0.116 4.040 4.350 -0.323 0.000 0.268 234 T C 1.444 176.245 174.700 0.168 0.000 1.057 234 T CA 1.181 63.394 62.100 0.189 0.000 1.136 234 T CB -0.895 68.091 68.868 0.197 0.000 0.874 234 T HN 0.051 nan 8.240 nan 0.000 0.466 235 D N 0.355 120.877 120.400 0.203 0.000 2.097 235 D HA -0.050 4.396 4.640 -0.323 0.000 0.197 235 D C 1.730 178.034 176.300 0.008 0.000 0.984 235 D CA 1.061 55.195 54.000 0.223 0.000 0.826 235 D CB -0.489 40.547 40.800 0.394 0.000 0.973 235 D HN 0.464 nan 8.370 nan 0.000 0.460 236 Y N 1.911 122.092 120.300 -0.197 0.000 2.333 236 Y HA -0.230 4.126 4.550 -0.323 0.000 0.290 236 Y C 2.477 178.213 175.900 -0.273 0.000 1.144 236 Y CA 1.577 59.402 58.100 -0.458 0.000 1.228 236 Y CB -0.026 37.915 38.460 -0.864 0.000 0.985 236 Y HN -0.050 nan 8.280 nan 0.000 0.542 237 S N -0.343 115.371 115.700 0.023 0.000 2.442 237 S HA -0.184 4.092 4.470 -0.323 0.000 0.236 237 S C 1.746 176.372 174.600 0.042 0.000 1.007 237 S CA 1.264 59.508 58.200 0.073 0.000 0.965 237 S CB -0.911 62.403 63.200 0.191 0.000 0.773 237 S HN 0.562 nan 8.310 nan 0.000 0.504 238 L N 0.989 122.175 121.223 -0.061 0.000 2.362 238 L HA 0.136 4.282 4.340 -0.323 0.000 0.219 238 L C 2.148 178.975 176.870 -0.072 0.000 1.134 238 L CA 1.061 55.866 54.840 -0.059 0.000 0.807 238 L CB -0.632 41.343 42.059 -0.139 0.000 0.927 238 L HN 0.565 nan 8.230 nan 0.000 0.447 239 I N -5.401 115.011 120.570 -0.263 0.000 4.082 239 I HA 0.061 4.037 4.170 -0.323 0.000 0.337 239 I C 1.784 177.741 176.117 -0.266 0.000 1.352 239 I CA 0.100 61.220 61.300 -0.300 0.000 1.097 239 I CB 0.123 37.837 38.000 -0.477 0.000 1.048 239 I HN 0.099 nan 8.210 nan 0.000 0.393 240 Q N 1.244 120.921 119.800 -0.205 0.000 2.297 240 Q HA 0.091 4.237 4.340 -0.323 0.000 0.203 240 Q C 0.482 176.473 176.000 -0.013 0.000 0.931 240 Q CA 0.462 56.208 55.803 -0.095 0.000 0.885 240 Q CB 0.412 29.140 28.738 -0.017 0.000 0.991 240 Q HN 0.515 nan 8.270 nan 0.000 0.498 241 D N 1.263 121.683 120.400 0.032 0.000 2.277 241 D HA 0.032 4.479 4.640 -0.323 0.000 0.249 241 D C -1.701 174.593 176.300 -0.009 0.000 1.134 241 D CA -1.976 52.035 54.000 0.018 0.000 0.863 241 D CB 1.695 42.514 40.800 0.031 0.000 1.143 241 D HN -0.055 nan 8.370 nan 0.000 0.458 242 P HA -0.145 nan 4.420 nan 0.000 0.218 242 P C 0.877 178.150 177.300 -0.046 0.000 1.149 242 P CA 1.071 64.147 63.100 -0.039 0.000 0.817 242 P CB 0.521 32.199 31.700 -0.038 0.000 0.785 243 K N -0.769 119.579 120.400 -0.088 0.000 2.062 243 K HA -0.092 4.034 4.320 -0.323 0.000 0.205 243 K C 2.550 179.147 176.600 -0.005 0.000 1.051 243 K CA 1.216 57.447 56.287 -0.093 0.000 0.941 243 K CB -0.594 31.798 32.500 -0.180 0.000 0.719 243 K HN 0.248 nan 8.250 nan 0.000 0.440 244 Y N 0.851 121.130 120.300 -0.036 0.000 2.242 244 Y HA -0.216 4.140 4.550 -0.323 0.000 0.291 244 Y C 2.382 178.242 175.900 -0.066 0.000 1.137 244 Y CA -0.023 58.054 58.100 -0.038 0.000 1.181 244 Y CB -0.026 38.423 38.460 -0.018 0.000 0.989 244 Y HN 0.019 nan 8.280 nan 0.000 0.527 245 L N -0.160 121.116 121.223 0.088 0.000 2.042 245 L HA -0.243 3.903 4.340 -0.323 0.000 0.210 245 L C 2.277 179.122 176.870 -0.041 0.000 1.076 245 L CA 1.814 56.649 54.840 -0.008 0.000 0.749 245 L CB -0.867 41.169 42.059 -0.039 0.000 0.893 245 L HN -0.024 nan 8.230 nan 0.000 0.432 246 S N -0.339 115.335 115.700 -0.043 0.000 2.383 246 S HA -0.143 4.133 4.470 -0.323 0.000 0.229 246 S C 1.935 176.455 174.600 -0.135 0.000 1.030 246 S CA 1.836 59.990 58.200 -0.076 0.000 1.002 246 S CB -0.471 62.690 63.200 -0.065 0.000 0.829 246 S HN 0.521 nan 8.310 nan 0.000 0.467 247 I N 0.835 121.319 120.570 -0.144 0.000 2.353 247 I HA -0.090 3.886 4.170 -0.323 0.000 0.248 247 I C 2.135 178.000 176.117 -0.419 0.000 1.119 247 I CA 0.634 61.742 61.300 -0.320 0.000 1.417 247 I CB -0.445 37.423 38.000 -0.220 0.000 1.078 247 I HN 0.122 nan 8.210 nan 0.000 0.421 248 V N 1.232 121.039 119.914 -0.179 0.000 2.332 248 V HA -0.302 3.624 4.120 -0.323 0.000 0.248 248 V C 2.452 178.456 176.094 -0.150 0.000 1.055 248 V CA 1.915 64.160 62.300 -0.091 0.000 1.038 248 V CB -0.677 31.164 31.823 0.031 0.000 0.651 248 V HN 0.397 nan 8.190 nan 0.000 0.450 249 K N -0.338 119.983 120.400 -0.132 0.000 2.097 249 K HA -0.225 3.901 4.320 -0.323 0.000 0.206 249 K C 2.231 178.749 176.600 -0.137 0.000 1.049 249 K CA 1.633 57.858 56.287 -0.103 0.000 0.933 249 K CB -0.181 32.270 32.500 -0.081 0.000 0.717 249 K HN 0.548 nan 8.250 nan 0.000 0.442 250 E N 0.392 120.455 120.200 -0.228 0.000 2.058 250 E HA -0.203 3.953 4.350 -0.323 0.000 0.194 250 E C 1.740 178.243 176.600 -0.162 0.000 0.997 250 E CA 1.369 57.630 56.400 -0.232 0.000 0.801 250 E CB -0.074 29.406 29.700 -0.366 0.000 0.746 250 E HN 0.446 nan 8.360 nan 0.000 0.450 251 Y N -0.403 119.729 120.300 -0.281 0.000 2.293 251 Y HA -0.090 4.266 4.550 -0.322 0.000 0.291 251 Y C 2.364 178.090 175.900 -0.290 0.000 1.137 251 Y CA 0.094 57.953 58.100 -0.403 0.000 1.202 251 Y CB 0.023 37.826 38.460 -1.096 0.000 0.990 251 Y HN 0.180 nan 8.280 nan 0.000 0.537 252 A N 0.109 122.885 122.820 -0.073 0.000 2.067 252 A HA -0.135 3.991 4.320 -0.323 0.000 0.219 252 A C 1.568 179.164 177.584 0.021 0.000 1.158 252 A CA 1.310 53.364 52.037 0.028 0.000 0.661 252 A CB -0.321 18.703 19.000 0.041 0.000 0.801 252 A HN 0.420 nan 8.150 nan 0.000 0.452 253 N N -0.455 118.248 118.700 0.005 0.000 2.187 253 N HA 0.050 4.596 4.740 -0.323 0.000 0.212 253 N C -1.004 174.520 175.510 0.025 0.000 1.152 253 N CA 0.198 53.253 53.050 0.009 0.000 0.872 253 N CB 0.795 39.277 38.487 -0.008 0.000 1.025 253 N HN 0.317 nan 8.380 nan 0.000 0.514 254 D N 0.588 121.022 120.400 0.057 0.000 2.337 254 D HA 0.126 4.572 4.640 -0.323 0.000 0.238 254 D C 0.725 177.095 176.300 0.117 0.000 1.331 254 D CA -0.149 53.896 54.000 0.075 0.000 0.967 254 D CB 0.780 41.634 40.800 0.090 0.000 1.382 254 D HN -0.094 nan 8.370 nan 0.000 0.549 255 Q N 0.981 120.812 119.800 0.052 0.000 2.084 255 Q HA -0.166 3.981 4.340 -0.323 0.000 0.202 255 Q C 0.899 176.870 176.000 -0.048 0.000 0.978 255 Q CA 1.519 57.328 55.803 0.010 0.000 0.844 255 Q CB 0.234 28.891 28.738 -0.135 0.000 0.898 255 Q HN 0.422 nan 8.270 nan 0.000 0.426 256 D N 0.625 120.995 120.400 -0.049 0.000 2.117 256 D HA -0.181 4.265 4.640 -0.323 0.000 0.197 256 D C 1.807 178.171 176.300 0.106 0.000 0.987 256 D CA 1.148 55.139 54.000 -0.015 0.000 0.829 256 D CB 0.092 40.890 40.800 -0.003 0.000 0.961 256 D HN -0.071 nan 8.370 nan 0.000 0.460 257 K N -0.407 120.080 120.400 0.145 0.000 2.057 257 K HA -0.132 3.994 4.320 -0.323 0.000 0.207 257 K C 1.921 178.671 176.600 0.250 0.000 1.049 257 K CA 1.051 57.464 56.287 0.209 0.000 0.931 257 K CB -0.923 31.724 32.500 0.244 0.000 0.714 257 K HN 0.215 nan 8.250 nan 0.000 0.440 258 F N 0.262 120.262 119.950 0.083 0.000 2.102 258 F HA -0.096 4.239 4.527 -0.319 0.000 0.298 258 F C 1.716 177.601 175.800 0.142 0.000 1.105 258 F CA 1.430 59.310 58.000 -0.200 0.000 1.239 258 F CB -0.799 38.112 39.000 -0.148 0.000 0.991 258 F HN 0.075 nan 8.300 nan 0.000 0.474 259 F N 0.722 120.490 119.950 -0.303 0.000 2.095 259 F HA -0.261 4.072 4.527 -0.323 0.000 0.298 259 F C 2.475 178.170 175.800 -0.174 0.000 1.104 259 F CA 1.460 59.271 58.000 -0.315 0.000 1.232 259 F CB -0.344 38.593 39.000 -0.105 0.000 0.987 259 F HN -0.061 nan 8.300 nan 0.000 0.475 260 K N -0.049 120.423 120.400 0.120 0.000 2.026 260 K HA -0.185 3.941 4.320 -0.323 0.000 0.208 260 K C 1.506 178.124 176.600 0.030 0.000 1.048 260 K CA 1.722 58.051 56.287 0.069 0.000 0.929 260 K CB -0.224 32.327 32.500 0.085 0.000 0.713 260 K HN 0.134 nan 8.250 nan 0.000 0.439 261 D N 0.145 120.567 120.400 0.036 0.000 2.144 261 D HA -0.131 4.315 4.640 -0.323 0.000 0.200 261 D C 1.582 177.870 176.300 -0.020 0.000 0.978 261 D CA 0.754 54.781 54.000 0.045 0.000 0.833 261 D CB -0.181 40.709 40.800 0.150 0.000 0.961 261 D HN 0.066 nan 8.370 nan 0.000 0.470 262 F N 1.139 120.931 119.950 -0.264 0.000 2.134 262 F HA -0.199 4.133 4.527 -0.325 0.000 0.299 262 F C 2.516 178.222 175.800 -0.156 0.000 1.097 262 F CA 1.470 59.309 58.000 -0.269 0.000 1.264 262 F CB -0.321 38.325 39.000 -0.589 0.000 1.001 262 F HN -0.141 nan 8.300 nan 0.000 0.479 263 S N 0.097 115.759 115.700 -0.062 0.000 2.359 263 S HA -0.254 4.022 4.470 -0.323 0.000 0.224 263 S C 2.123 176.674 174.600 -0.081 0.000 1.035 263 S CA 1.857 60.022 58.200 -0.059 0.000 1.018 263 S CB -0.386 62.797 63.200 -0.028 0.000 0.876 263 S HN 0.497 nan 8.310 nan 0.000 0.448 264 K N 0.628 120.986 120.400 -0.070 0.000 2.025 264 K HA 0.034 4.160 4.320 -0.323 0.000 0.207 264 K C 2.464 179.017 176.600 -0.078 0.000 1.049 264 K CA 1.180 57.433 56.287 -0.058 0.000 0.933 264 K CB -0.401 32.083 32.500 -0.027 0.000 0.714 264 K HN 0.440 nan 8.250 nan 0.000 0.438 265 A N 0.792 123.546 122.820 -0.110 0.000 1.930 265 A HA -0.136 3.990 4.320 -0.323 0.000 0.217 265 A C 1.968 179.487 177.584 -0.108 0.000 1.175 265 A CA 1.010 52.987 52.037 -0.099 0.000 0.627 265 A CB -0.641 18.297 19.000 -0.102 0.000 0.815 265 A HN 0.331 nan 8.150 nan 0.000 0.443 266 F N 0.220 119.884 119.950 -0.478 0.000 2.146 266 F HA -0.118 4.214 4.527 -0.325 0.000 0.298 266 F C 2.363 178.062 175.800 -0.169 0.000 1.096 266 F CA 1.679 59.422 58.000 -0.428 0.000 1.275 266 F CB 0.070 38.628 39.000 -0.736 0.000 1.008 266 F HN 0.404 nan 8.300 nan 0.000 0.480 267 E N 0.680 120.816 120.200 -0.107 0.000 2.077 267 E HA -0.293 3.863 4.350 -0.323 0.000 0.193 267 E C 2.260 178.770 176.600 -0.151 0.000 0.989 267 E CA 1.341 57.660 56.400 -0.134 0.000 0.800 267 E CB -0.190 29.459 29.700 -0.085 0.000 0.746 267 E HN 0.367 nan 8.360 nan 0.000 0.452 268 K N 0.422 120.753 120.400 -0.115 0.000 2.032 268 K HA -0.207 3.919 4.320 -0.323 0.000 0.209 268 K C 2.347 178.872 176.600 -0.126 0.000 1.048 268 K CA 1.365 57.590 56.287 -0.104 0.000 0.927 268 K CB -0.248 32.217 32.500 -0.058 0.000 0.712 268 K HN 0.174 nan 8.250 nan 0.000 0.441 269 L N 1.168 122.337 121.223 -0.091 0.000 2.012 269 L HA -0.175 3.971 4.340 -0.323 0.000 0.210 269 L C 1.880 178.666 176.870 -0.139 0.000 1.073 269 L CA 1.561 56.373 54.840 -0.046 0.000 0.748 269 L CB -0.430 41.676 42.059 0.078 0.000 0.891 269 L HN 0.183 nan 8.230 nan 0.000 0.431 270 L N -0.557 120.534 121.223 -0.221 0.000 2.465 270 L HA -0.072 4.074 4.340 -0.323 0.000 0.224 270 L C 2.102 178.896 176.870 -0.127 0.000 1.145 270 L CA 1.336 56.068 54.840 -0.180 0.000 0.834 270 L CB -0.798 41.122 42.059 -0.233 0.000 0.944 270 L HN 0.416 nan 8.230 nan 0.000 0.451 271 E N -1.794 118.315 120.200 -0.152 0.000 2.526 271 E HA 0.092 4.248 4.350 -0.323 0.000 0.208 271 E C 0.094 176.545 176.600 -0.250 0.000 0.997 271 E CA -0.341 56.001 56.400 -0.096 0.000 0.961 271 E CB 0.319 30.026 29.700 0.011 0.000 1.030 271 E HN 0.335 nan 8.360 nan 0.000 0.483 272 N N 0.834 119.252 118.700 -0.469 0.000 2.412 272 N HA -0.018 4.528 4.740 -0.323 0.000 0.254 272 N C 1.007 175.839 175.510 -1.130 0.000 1.232 272 N CA 1.472 53.915 53.050 -1.011 0.000 0.880 272 N CB 1.087 38.636 38.487 -1.563 0.000 1.076 272 N HN 0.353 nan 8.380 nan 0.000 0.458 273 G N 1.391 109.660 108.800 -0.885 0.000 2.225 273 G HA2 -0.262 3.504 3.960 -0.323 0.000 0.254 273 G HA3 -0.262 3.504 3.960 -0.323 0.000 0.254 273 G C 0.135 174.927 174.900 -0.180 0.000 0.988 273 G CA -0.093 44.853 45.100 -0.256 0.000 0.625 273 G HN 0.548 nan 8.290 nan 0.000 0.527 274 I N 1.892 122.288 120.570 -0.290 0.000 2.359 274 I HA 0.415 4.391 4.170 -0.323 0.000 0.294 274 I C 0.096 175.931 176.117 -0.469 0.000 0.987 274 I CA -0.507 60.541 61.300 -0.420 0.000 1.225 274 I CB 1.812 39.483 38.000 -0.549 0.000 1.366 274 I HN -0.035 nan 8.210 nan 0.000 0.466 275 T N 6.409 120.684 114.554 -0.466 0.000 2.743 275 T HA 0.442 4.598 4.350 -0.323 0.000 0.292 275 T C -0.467 173.982 174.700 -0.419 0.000 0.972 275 T CA -0.219 61.692 62.100 -0.316 0.000 0.967 275 T CB 0.111 68.860 68.868 -0.198 0.000 0.926 275 T HN 0.106 nan 8.240 nan 0.000 0.459 276 F N 4.231 124.129 119.950 -0.086 0.000 2.405 276 F HA 0.396 4.733 4.527 -0.316 0.000 0.355 276 F C -1.666 174.091 175.800 -0.072 0.000 1.121 276 F CA -2.484 55.463 58.000 -0.089 0.000 1.112 276 F CB 0.436 39.360 39.000 -0.127 0.000 1.126 276 F HN 0.359 nan 8.300 nan 0.000 0.481 277 P HA -0.015 nan 4.420 nan 0.000 0.267 277 P C 0.860 178.185 177.300 0.043 0.000 1.201 277 P CA -0.193 62.934 63.100 0.044 0.000 0.775 277 P CB 0.754 32.475 31.700 0.035 0.000 0.854 278 K N 1.924 122.335 120.400 0.018 0.000 2.152 278 K HA -0.189 3.938 4.320 -0.323 0.000 0.206 278 K C 0.599 177.197 176.600 -0.003 0.000 1.048 278 K CA 1.809 58.099 56.287 0.004 0.000 0.933 278 K CB -0.124 32.375 32.500 -0.002 0.000 0.721 278 K HN 0.531 nan 8.250 nan 0.000 0.447 279 D N -0.349 120.054 120.400 0.005 0.000 2.427 279 D HA 0.115 4.561 4.640 -0.323 0.000 0.224 279 D C -0.122 176.180 176.300 0.004 0.000 1.157 279 D CA -0.287 53.714 54.000 0.001 0.000 0.828 279 D CB 0.135 40.939 40.800 0.007 0.000 0.974 279 D HN 0.194 nan 8.370 nan 0.000 0.498 280 A N 1.872 124.695 122.820 0.006 0.000 2.386 280 A HA 0.466 4.592 4.320 -0.323 0.000 0.248 280 A C -1.733 175.813 177.584 -0.063 0.000 1.082 280 A CA -0.952 51.086 52.037 0.003 0.000 0.789 280 A CB -0.164 18.872 19.000 0.059 0.000 1.025 280 A HN 0.160 nan 8.150 nan 0.000 0.490 281 P HA 0.122 nan 4.420 nan 0.000 0.270 281 P C -0.118 177.012 177.300 -0.284 0.000 1.223 281 P CA -0.135 62.887 63.100 -0.129 0.000 0.785 281 P CB 0.436 32.092 31.700 -0.074 0.000 0.923 282 S N 1.896 117.448 115.700 -0.246 0.000 2.600 282 S HA 0.242 4.518 4.470 -0.323 0.000 0.265 282 S C -2.031 172.277 174.600 -0.487 0.000 1.325 282 S CA -0.657 57.364 58.200 -0.297 0.000 1.002 282 S CB -0.779 62.314 63.200 -0.178 0.000 0.921 282 S HN 0.434 nan 8.310 nan 0.000 0.554 283 P HA 0.122 nan 4.420 nan 0.000 0.266 283 P C -0.897 176.203 177.300 -0.334 0.000 1.195 283 P CA 0.294 63.094 63.100 -0.500 0.000 0.768 283 P CB 0.179 31.671 31.700 -0.348 0.000 0.838 284 F N 1.986 121.832 119.950 -0.175 0.000 2.385 284 F HA 0.432 4.746 4.527 -0.355 0.000 0.336 284 F C 0.894 176.471 175.800 -0.371 0.000 1.100 284 F CA -0.741 57.117 58.000 -0.237 0.000 1.116 284 F CB 0.809 39.594 39.000 -0.358 0.000 1.166 284 F HN 0.015 nan 8.300 nan 0.000 0.511 285 I N 4.099 124.613 120.570 -0.092 0.000 2.437 285 I HA 0.215 4.191 4.170 -0.323 0.000 0.279 285 I C -0.880 175.180 176.117 -0.094 0.000 1.028 285 I CA -0.533 60.701 61.300 -0.109 0.000 1.142 285 I CB 0.684 38.659 38.000 -0.041 0.000 1.266 285 I HN 0.368 nan 8.210 nan 0.000 0.461 286 F N 5.082 125.077 119.950 0.076 0.000 2.429 286 F HA 0.309 4.652 4.527 -0.308 0.000 0.348 286 F C 0.930 176.550 175.800 -0.301 0.000 1.109 286 F CA -0.441 57.424 58.000 -0.224 0.000 1.232 286 F CB 0.494 39.074 39.000 -0.700 0.000 1.157 286 F HN 0.251 nan 8.300 nan 0.000 0.564 287 K N 1.182 121.537 120.400 -0.075 0.000 2.218 287 K HA 0.313 4.439 4.320 -0.323 0.000 0.276 287 K C 0.262 176.766 176.600 -0.160 0.000 1.022 287 K CA -0.621 55.629 56.287 -0.062 0.000 0.946 287 K CB 0.811 33.323 32.500 0.021 0.000 1.000 287 K HN 0.753 nan 8.250 nan 0.000 0.468 288 T N -0.836 113.726 114.554 0.013 0.000 2.788 288 T HA 0.130 4.286 4.350 -0.323 0.000 0.287 288 T C 1.574 176.366 174.700 0.154 0.000 1.007 288 T CA -0.637 61.562 62.100 0.165 0.000 1.005 288 T CB 0.457 69.420 68.868 0.158 0.000 1.012 288 T HN 0.458 nan 8.240 nan 0.000 0.530 289 L N 0.031 121.377 121.223 0.204 0.000 2.046 289 L HA -0.084 4.062 4.340 -0.323 0.000 0.208 289 L C 3.062 179.988 176.870 0.094 0.000 1.077 289 L CA 1.894 56.815 54.840 0.135 0.000 0.747 289 L CB -0.660 41.468 42.059 0.115 0.000 0.896 289 L HN 0.906 nan 8.230 nan 0.000 0.432 290 E N 0.587 120.843 120.200 0.093 0.000 2.085 290 E HA -0.272 3.884 4.350 -0.323 0.000 0.194 290 E C 1.964 178.603 176.600 0.065 0.000 0.994 290 E CA 1.530 57.974 56.400 0.074 0.000 0.801 290 E CB 0.053 29.798 29.700 0.075 0.000 0.743 290 E HN 0.486 nan 8.360 nan 0.000 0.453 291 E N -0.248 119.992 120.200 0.067 0.000 2.204 291 E HA -0.177 3.979 4.350 -0.323 0.000 0.194 291 E C 1.901 178.531 176.600 0.050 0.000 0.989 291 E CA 0.892 57.325 56.400 0.055 0.000 0.824 291 E CB 0.097 29.828 29.700 0.052 0.000 0.756 291 E HN 0.394 nan 8.360 nan 0.000 0.477 292 Q N -0.928 118.905 119.800 0.055 0.000 2.392 292 Q HA 0.109 4.255 4.340 -0.323 0.000 0.203 292 Q C 0.891 176.919 176.000 0.047 0.000 0.917 292 Q CA 0.385 56.218 55.803 0.050 0.000 0.939 292 Q CB 1.015 29.785 28.738 0.053 0.000 1.063 292 Q HN 0.327 nan 8.270 nan 0.000 0.516 293 G N 1.128 109.957 108.800 0.048 0.000 2.176 293 G HA2 -0.264 3.502 3.960 -0.323 0.000 0.252 293 G HA3 -0.264 3.502 3.960 -0.323 0.000 0.252 293 G C -0.064 174.863 174.900 0.044 0.000 1.024 293 G CA 0.137 45.263 45.100 0.043 0.000 0.755 293 G HN 0.211 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.254 121.223 0.051 0.000 2.949 294 L HA 0.000 4.146 4.340 -0.323 0.000 0.249 294 L CA 0.000 54.870 54.840 0.050 0.000 0.813 294 L CB 0.000 42.092 42.059 0.055 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502