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 1s6v_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WHTSGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRAGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE ADYVRTFFQR LNMNDREVVA LMGAHALGKT HLKNSGYEGP WGAANNCFTN 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 0.000 174.688 174.700 -0.020 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 2 T N 3.678 118.217 114.554 -0.024 0.000 3.532 2 T HA 0.439 4.789 4.350 0.001 0.000 0.241 2 T C -2.661 172.017 174.700 -0.037 0.000 1.238 2 T CA -0.554 61.530 62.100 -0.026 0.000 1.405 2 T CB 0.717 69.571 68.868 -0.022 0.000 0.971 2 T HN 0.243 nan 8.240 nan 0.000 0.640 3 P HA -0.055 nan 4.420 nan 0.000 0.258 3 P C -0.287 176.961 177.300 -0.086 0.000 1.136 3 P CA -0.300 62.767 63.100 -0.055 0.000 0.761 3 P CB 0.297 31.969 31.700 -0.046 0.000 0.724 4 L N 5.665 126.820 121.223 -0.114 0.000 2.410 4 L HA 0.213 4.553 4.340 0.001 0.000 0.273 4 L C -0.563 176.126 176.870 -0.301 0.000 1.144 4 L CA 0.178 54.896 54.840 -0.204 0.000 0.863 4 L CB 0.714 42.648 42.059 -0.209 0.000 1.140 4 L HN 0.111 nan 8.230 nan 0.000 0.463 5 V N 5.287 124.996 119.914 -0.342 0.000 2.444 5 V HA 0.375 4.496 4.120 0.001 0.000 0.294 5 V C -0.669 175.168 176.094 -0.429 0.000 1.022 5 V CA -0.723 61.382 62.300 -0.325 0.000 0.850 5 V CB 1.353 33.073 31.823 -0.172 0.000 0.992 5 V HN 0.625 nan 8.190 nan 0.000 0.426 6 H N 3.645 122.498 119.070 -0.362 0.000 2.623 6 H HA 0.450 5.006 4.556 0.001 0.000 0.299 6 H C -0.442 174.500 175.328 -0.643 0.000 1.052 6 H CA -0.362 55.241 56.048 -0.742 0.000 1.231 6 H CB 1.732 30.687 29.762 -1.345 0.000 1.389 6 H HN 0.384 nan 8.280 nan 0.000 0.469 7 V N 2.499 122.271 119.914 -0.237 0.000 2.465 7 V HA 0.324 4.445 4.120 0.001 0.000 0.279 7 V C 0.886 176.982 176.094 0.003 0.000 1.045 7 V CA -0.928 61.291 62.300 -0.135 0.000 0.938 7 V CB 1.188 32.982 31.823 -0.050 0.000 0.986 7 V HN 0.849 nan 8.190 nan 0.000 0.467 8 A N 3.841 126.594 122.820 -0.111 0.000 2.450 8 A HA 0.519 4.840 4.320 0.001 0.000 0.255 8 A C 0.436 178.054 177.584 0.058 0.000 1.096 8 A CA 0.104 52.127 52.037 -0.024 0.000 0.778 8 A CB 0.417 19.259 19.000 -0.264 0.000 1.031 8 A HN 0.883 nan 8.150 nan 0.000 0.494 9 S N 2.790 118.545 115.700 0.093 0.000 2.774 9 S HA 0.437 4.908 4.470 0.001 0.000 0.297 9 S C -0.480 174.189 174.600 0.114 0.000 1.143 9 S CA -0.584 57.673 58.200 0.095 0.000 1.090 9 S CB 0.315 63.574 63.200 0.099 0.000 1.019 9 S HN 0.722 nan 8.310 nan 0.000 0.482 10 V N 4.696 124.689 119.914 0.132 0.000 2.673 10 V HA 0.072 4.193 4.120 0.001 0.000 0.303 10 V C 0.506 176.747 176.094 0.244 0.000 1.046 10 V CA -0.058 62.366 62.300 0.206 0.000 1.126 10 V CB 0.013 31.967 31.823 0.219 0.000 0.934 10 V HN 0.836 nan 8.190 nan 0.000 0.487 11 E N 3.678 124.095 120.200 0.362 0.000 2.694 11 E HA -0.002 4.349 4.350 0.001 0.000 0.250 11 E C -0.082 176.624 176.600 0.177 0.000 0.963 11 E CA 0.127 56.715 56.400 0.312 0.000 0.949 11 E CB -0.109 29.895 29.700 0.506 0.000 0.911 11 E HN 0.496 nan 8.360 nan 0.000 0.500 12 K N 2.254 122.724 120.400 0.116 0.000 2.511 12 K HA 0.122 4.442 4.320 0.001 0.000 0.277 12 K C 1.303 177.898 176.600 -0.009 0.000 1.025 12 K CA 0.932 57.254 56.287 0.058 0.000 1.112 12 K CB -0.257 32.272 32.500 0.048 0.000 0.859 12 K HN 0.762 nan 8.250 nan 0.000 0.485 13 G N 1.683 110.479 108.800 -0.006 0.000 2.189 13 G HA2 -0.304 3.656 3.960 0.001 0.000 0.267 13 G HA3 -0.304 3.656 3.960 0.001 0.000 0.267 13 G C -0.306 174.521 174.900 -0.122 0.000 0.975 13 G CA -0.049 45.017 45.100 -0.057 0.000 0.644 13 G HN 0.425 nan 8.290 nan 0.000 0.537 14 R N 0.601 121.033 120.500 -0.114 0.000 2.428 14 R HA 0.725 5.065 4.340 0.001 0.000 0.294 14 R C 0.535 176.905 176.300 0.117 0.000 1.000 14 R CA 0.342 56.312 56.100 -0.218 0.000 0.960 14 R CB 1.517 31.514 30.300 -0.504 0.000 1.076 14 R HN 0.653 nan 8.270 nan 0.000 0.475 15 S N 0.627 116.381 115.700 0.090 0.000 2.851 15 S HA 0.192 4.662 4.470 0.001 0.000 0.317 15 S C 0.913 175.643 174.600 0.217 0.000 1.144 15 S CA -0.747 57.604 58.200 0.252 0.000 0.862 15 S CB 0.462 63.744 63.200 0.137 0.000 1.259 15 S HN 0.637 nan 8.310 nan 0.000 0.564 16 Y N 1.539 121.720 120.300 -0.198 0.000 2.102 16 Y HA -0.223 4.327 4.550 0.001 0.000 0.280 16 Y C 2.133 177.954 175.900 -0.133 0.000 1.178 16 Y CA 2.740 60.478 58.100 -0.603 0.000 1.146 16 Y CB -0.694 37.441 38.460 -0.542 0.000 0.968 16 Y HN 0.794 nan 8.280 nan 0.000 0.504 17 E N 0.380 120.556 120.200 -0.040 0.000 2.118 17 E HA -0.201 4.149 4.350 0.001 0.000 0.195 17 E C 1.940 178.448 176.600 -0.153 0.000 0.992 17 E CA 1.594 57.928 56.400 -0.110 0.000 0.804 17 E CB -0.327 29.373 29.700 0.000 0.000 0.741 17 E HN 0.595 nan 8.360 nan 0.000 0.458 18 D N -0.533 119.774 120.400 -0.156 0.000 2.097 18 D HA -0.137 4.503 4.640 0.001 0.000 0.195 18 D C 1.726 177.888 176.300 -0.230 0.000 0.989 18 D CA 0.982 54.836 54.000 -0.244 0.000 0.827 18 D CB -0.210 40.247 40.800 -0.572 0.000 0.966 18 D HN 0.235 nan 8.370 nan 0.000 0.456 19 F N 0.878 120.825 119.950 -0.005 0.000 2.259 19 F HA -0.103 4.424 4.527 0.001 0.000 0.298 19 F C 2.638 178.122 175.800 -0.527 0.000 1.088 19 F CA 0.466 58.413 58.000 -0.089 0.000 1.358 19 F CB -0.267 38.911 39.000 0.297 0.000 1.040 19 F HN -0.131 nan 8.300 nan 0.000 0.505 20 Q N 1.161 120.766 119.800 -0.326 0.000 2.170 20 Q HA -0.165 4.176 4.340 0.001 0.000 0.203 20 Q C 1.817 177.636 176.000 -0.301 0.000 0.976 20 Q CA 1.633 57.172 55.803 -0.440 0.000 0.858 20 Q CB -0.188 28.297 28.738 -0.422 0.000 0.907 20 Q HN 0.283 nan 8.270 nan 0.000 0.433 21 K N -0.925 119.323 120.400 -0.254 0.000 2.062 21 K HA -0.052 4.269 4.320 0.001 0.000 0.205 21 K C 1.988 178.347 176.600 -0.401 0.000 1.051 21 K CA 1.328 57.505 56.287 -0.183 0.000 0.941 21 K CB -0.037 32.452 32.500 -0.019 0.000 0.719 21 K HN 0.077 nan 8.250 nan 0.000 0.440 22 V N 0.929 120.389 119.914 -0.757 0.000 2.343 22 V HA -0.282 3.838 4.120 0.001 0.000 0.247 22 V C 2.091 177.867 176.094 -0.530 0.000 1.051 22 V CA 1.711 63.421 62.300 -0.984 0.000 1.036 22 V CB -0.624 30.623 31.823 -0.959 0.000 0.654 22 V HN 0.285 nan 8.190 nan 0.000 0.451 23 Y N 1.919 121.829 120.300 -0.650 0.000 2.114 23 Y HA -0.314 4.237 4.550 0.001 0.000 0.282 23 Y C 2.520 178.231 175.900 -0.316 0.000 1.165 23 Y CA 2.304 60.065 58.100 -0.566 0.000 1.148 23 Y CB -0.247 37.719 38.460 -0.823 0.000 0.972 23 Y HN 0.296 nan 8.280 nan 0.000 0.504 24 N N 0.435 119.152 118.700 0.029 0.000 2.223 24 N HA -0.158 4.582 4.740 0.001 0.000 0.185 24 N C 1.860 177.346 175.510 -0.039 0.000 1.016 24 N CA 1.378 54.458 53.050 0.049 0.000 0.863 24 N CB -0.692 37.827 38.487 0.053 0.000 0.983 24 N HN 0.559 nan 8.380 nan 0.000 0.429 25 A N 0.615 123.394 122.820 -0.070 0.000 1.898 25 A HA -0.001 4.319 4.320 0.001 0.000 0.216 25 A C 2.264 179.792 177.584 -0.093 0.000 1.181 25 A CA 0.769 52.789 52.037 -0.028 0.000 0.620 25 A CB -0.531 18.538 19.000 0.115 0.000 0.819 25 A HN 0.202 nan 8.150 nan 0.000 0.442 26 I N -0.261 120.217 120.570 -0.154 0.000 2.202 26 I HA -0.247 3.923 4.170 0.001 0.000 0.242 26 I C 2.975 179.066 176.117 -0.044 0.000 1.091 26 I CA 0.991 62.241 61.300 -0.083 0.000 1.368 26 I CB -0.309 37.591 38.000 -0.165 0.000 1.058 26 I HN 0.344 nan 8.210 nan 0.000 0.410 27 A N 0.918 123.622 122.820 -0.193 0.000 1.908 27 A HA -0.177 4.143 4.320 0.001 0.000 0.218 27 A C 2.302 179.878 177.584 -0.014 0.000 1.181 27 A CA 1.509 53.460 52.037 -0.144 0.000 0.627 27 A CB -0.874 18.019 19.000 -0.179 0.000 0.818 27 A HN 0.374 nan 8.150 nan 0.000 0.445 28 L N -0.890 120.327 121.223 -0.010 0.000 2.017 28 L HA -0.183 4.157 4.340 0.001 0.000 0.208 28 L C 2.648 179.532 176.870 0.024 0.000 1.073 28 L CA 1.918 56.766 54.840 0.012 0.000 0.745 28 L CB -0.398 41.661 42.059 0.000 0.000 0.894 28 L HN 0.429 nan 8.230 nan 0.000 0.432 29 K N 0.465 120.862 120.400 -0.005 0.000 2.097 29 K HA -0.175 4.145 4.320 0.001 0.000 0.206 29 K C 2.151 178.875 176.600 0.206 0.000 1.049 29 K CA 1.133 57.398 56.287 -0.036 0.000 0.933 29 K CB -0.056 32.208 32.500 -0.393 0.000 0.717 29 K HN 0.222 nan 8.250 nan 0.000 0.442 30 L N 0.327 121.731 121.223 0.300 0.000 2.079 30 L HA -0.206 4.134 4.340 0.001 0.000 0.210 30 L C 2.559 179.544 176.870 0.192 0.000 1.081 30 L CA 1.373 56.375 54.840 0.270 0.000 0.752 30 L CB -0.253 41.874 42.059 0.114 0.000 0.896 30 L HN 0.195 nan 8.230 nan 0.000 0.433 31 R N -0.771 119.809 120.500 0.133 0.000 2.093 31 R HA -0.085 4.255 4.340 0.001 0.000 0.224 31 R C 2.203 178.574 176.300 0.117 0.000 1.101 31 R CA 0.746 56.913 56.100 0.113 0.000 0.979 31 R CB -0.055 30.294 30.300 0.081 0.000 0.877 31 R HN 0.325 nan 8.270 nan 0.000 0.441 32 E N 0.730 120.991 120.200 0.102 0.000 2.046 32 E HA -0.087 4.263 4.350 0.001 0.000 0.190 32 E C 0.061 176.730 176.600 0.115 0.000 0.982 32 E CA 0.927 57.379 56.400 0.086 0.000 0.800 32 E CB 0.009 29.732 29.700 0.039 0.000 0.756 32 E HN 0.228 nan 8.360 nan 0.000 0.449 33 D N 2.047 122.545 120.400 0.164 0.000 2.943 33 D HA -0.003 4.637 4.640 0.001 0.000 0.249 33 D C 0.431 176.891 176.300 0.266 0.000 1.231 33 D CA 0.034 54.169 54.000 0.224 0.000 0.979 33 D CB 0.120 41.089 40.800 0.282 0.000 1.053 33 D HN 0.168 nan 8.370 nan 0.000 0.504 34 D N -0.614 119.880 120.400 0.155 0.000 2.349 34 D HA -0.101 4.539 4.640 0.001 0.000 0.215 34 D C 0.923 177.129 176.300 -0.157 0.000 1.016 34 D CA 0.272 54.337 54.000 0.108 0.000 0.870 34 D CB 0.158 41.066 40.800 0.180 0.000 0.917 34 D HN 0.267 nan 8.370 nan 0.000 0.524 35 E N -0.595 119.398 120.200 -0.345 0.000 2.285 35 E HA -0.092 4.259 4.350 0.001 0.000 0.194 35 E C 0.067 176.331 176.600 -0.559 0.000 0.997 35 E CA -0.154 55.678 56.400 -0.948 0.000 0.845 35 E CB -0.284 29.066 29.700 -0.582 0.000 0.782 35 E HN 0.303 nan 8.360 nan 0.000 0.491 36 Y N 2.596 122.656 120.300 -0.400 0.000 2.895 36 Y HA -0.175 4.375 4.550 0.001 0.000 0.334 36 Y C 0.378 176.076 175.900 -0.336 0.000 1.261 36 Y CA 0.400 58.238 58.100 -0.436 0.000 1.560 36 Y CB 0.126 38.027 38.460 -0.932 0.000 1.253 36 Y HN 0.005 nan 8.280 nan 0.000 0.582 37 D N 5.105 124.930 120.400 -0.959 0.000 2.812 37 D HA -0.289 4.351 4.640 0.001 0.000 0.237 37 D C -0.476 175.655 176.300 -0.281 0.000 1.162 37 D CA 1.320 54.904 54.000 -0.692 0.000 0.740 37 D CB -1.337 38.939 40.800 -0.873 0.000 1.000 37 D HN 0.826 nan 8.370 nan 0.000 0.416 38 N N 0.779 119.371 118.700 -0.181 0.000 2.705 38 N HA -0.295 4.445 4.740 0.001 0.000 0.255 38 N C 0.085 175.682 175.510 0.145 0.000 1.008 38 N CA 1.380 54.438 53.050 0.014 0.000 0.742 38 N CB -1.438 37.066 38.487 0.028 0.000 0.906 38 N HN 0.664 nan 8.380 nan 0.000 0.541 39 Y N -3.278 116.999 120.300 -0.039 0.000 4.668 39 Y HA -0.308 4.243 4.550 0.001 0.000 0.234 39 Y C 1.654 177.560 175.900 0.011 0.000 1.056 39 Y CA 0.930 59.031 58.100 0.002 0.000 2.025 39 Y CB -2.002 36.468 38.460 0.016 0.000 1.613 39 Y HN 0.459 nan 8.280 nan 0.000 0.653 40 I N -0.293 120.306 120.570 0.050 0.000 2.546 40 I HA 0.035 4.205 4.170 0.001 0.000 0.255 40 I C 1.733 177.895 176.117 0.075 0.000 1.163 40 I CA 1.197 62.534 61.300 0.061 0.000 1.457 40 I CB -0.426 37.591 38.000 0.028 0.000 1.092 40 I HN 0.541 nan 8.210 nan 0.000 0.434 41 G N -0.145 108.685 108.800 0.049 0.000 2.756 41 G HA2 -0.294 3.667 3.960 0.001 0.000 0.678 41 G HA3 -0.294 3.667 3.960 0.001 0.000 0.678 41 G C -0.239 174.740 174.900 0.131 0.000 1.349 41 G CA -0.335 44.824 45.100 0.099 0.000 0.847 41 G HN 0.150 nan 8.290 nan 0.000 0.548 42 Y N 1.577 121.895 120.300 0.030 0.000 2.529 42 Y HA 0.235 4.785 4.550 0.001 0.000 0.290 42 Y C 2.734 178.485 175.900 -0.248 0.000 1.177 42 Y CA 1.327 59.293 58.100 -0.224 0.000 1.305 42 Y CB -0.020 37.995 38.460 -0.741 0.000 1.047 42 Y HN 0.795 nan 8.280 nan 0.000 0.522 43 G N 1.546 110.345 108.800 -0.002 0.000 2.491 43 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 43 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 43 G C -0.578 174.330 174.900 0.013 0.000 1.180 43 G CA 0.902 45.985 45.100 -0.027 0.000 0.774 43 G HN 0.279 nan 8.290 nan 0.000 0.562 44 P HA -0.058 nan 4.420 nan 0.000 0.215 44 P C 2.143 179.502 177.300 0.099 0.000 1.157 44 P CA 0.755 63.909 63.100 0.090 0.000 0.868 44 P CB -0.161 31.613 31.700 0.123 0.000 0.788 45 V N -0.610 119.370 119.914 0.110 0.000 2.594 45 V HA -0.193 3.928 4.120 0.001 0.000 0.253 45 V C 2.063 178.169 176.094 0.021 0.000 1.069 45 V CA 1.536 63.889 62.300 0.088 0.000 1.082 45 V CB -1.052 30.847 31.823 0.126 0.000 0.680 45 V HN 0.023 nan 8.190 nan 0.000 0.469 46 L N -1.002 120.206 121.223 -0.026 0.000 2.093 46 L HA -0.099 4.242 4.340 0.001 0.000 0.208 46 L C 2.432 179.342 176.870 0.068 0.000 1.085 46 L CA 1.219 56.032 54.840 -0.045 0.000 0.755 46 L CB -0.451 41.515 42.059 -0.156 0.000 0.904 46 L HN 0.239 nan 8.230 nan 0.000 0.435 47 V N -0.256 119.723 119.914 0.108 0.000 2.453 47 V HA -0.241 3.879 4.120 0.001 0.000 0.247 47 V C 2.607 178.872 176.094 0.285 0.000 1.048 47 V CA 1.582 64.018 62.300 0.225 0.000 1.049 47 V CB -0.628 31.281 31.823 0.144 0.000 0.672 47 V HN 0.449 nan 8.190 nan 0.000 0.457 48 R N -0.165 120.450 120.500 0.192 0.000 2.096 48 R HA -0.160 4.181 4.340 0.001 0.000 0.235 48 R C 2.264 178.606 176.300 0.069 0.000 1.127 48 R CA 1.556 57.779 56.100 0.206 0.000 0.968 48 R CB -0.281 30.069 30.300 0.084 0.000 0.861 48 R HN 0.444 nan 8.270 nan 0.000 0.440 49 L N 0.699 121.914 121.223 -0.015 0.000 2.056 49 L HA -0.018 4.322 4.340 0.001 0.000 0.207 49 L C 2.238 179.082 176.870 -0.044 0.000 1.078 49 L CA 2.117 56.860 54.840 -0.161 0.000 0.749 49 L CB -0.697 41.249 42.059 -0.189 0.000 0.901 49 L HN 0.207 nan 8.230 nan 0.000 0.433 50 A N -0.398 122.503 122.820 0.136 0.000 1.902 50 A HA -0.270 4.051 4.320 0.001 0.000 0.217 50 A C 2.288 180.047 177.584 0.293 0.000 1.181 50 A CA 1.676 53.836 52.037 0.205 0.000 0.623 50 A CB -1.440 17.712 19.000 0.254 0.000 0.818 50 A HN 0.820 nan 8.150 nan 0.000 0.443 51 W N 0.040 121.470 121.300 0.216 0.000 2.355 51 W HA -0.225 4.436 4.660 0.001 0.000 0.309 51 W C 1.862 178.552 176.519 0.286 0.000 1.206 51 W CA 1.739 59.253 57.345 0.280 0.000 1.284 51 W CB -0.629 29.041 29.460 0.350 0.000 1.145 51 W HN 0.574 nan 8.180 nan 0.000 0.502 52 H N 0.119 118.998 119.070 -0.319 0.000 2.428 52 H HA -0.128 4.429 4.556 0.001 0.000 0.296 52 H C 2.462 177.604 175.328 -0.310 0.000 1.062 52 H CA 1.811 57.513 56.048 -0.577 0.000 1.350 52 H CB 0.072 29.553 29.762 -0.468 0.000 1.403 52 H HN 0.200 nan 8.280 nan 0.000 0.533 53 T N -2.278 112.233 114.554 -0.072 0.000 3.023 53 T HA -0.009 4.341 4.350 0.001 0.000 0.266 53 T C 2.029 176.775 174.700 0.077 0.000 1.093 53 T CA 0.924 63.016 62.100 -0.014 0.000 1.129 53 T CB 0.035 68.891 68.868 -0.020 0.000 0.899 53 T HN 0.067 nan 8.240 nan 0.000 0.491 54 S N 1.034 116.790 115.700 0.093 0.000 2.456 54 S HA 0.267 4.737 4.470 0.001 0.000 0.224 54 S C 2.267 176.959 174.600 0.153 0.000 1.035 54 S CA 0.302 58.579 58.200 0.128 0.000 0.940 54 S CB -0.412 62.875 63.200 0.145 0.000 0.799 54 S HN 0.680 nan 8.310 nan 0.000 0.508 55 G N 2.125 110.955 108.800 0.050 0.000 2.625 55 G HA2 -0.133 3.827 3.960 0.001 0.000 0.214 55 G HA3 -0.133 3.827 3.960 0.001 0.000 0.214 55 G C 1.358 176.262 174.900 0.006 0.000 1.132 55 G CA 1.365 46.447 45.100 -0.031 0.000 0.782 55 G HN 0.611 nan 8.290 nan 0.000 0.538 56 T N -3.659 110.914 114.554 0.033 0.000 3.113 56 T HA -0.020 4.331 4.350 0.001 0.000 0.256 56 T C 0.912 175.713 174.700 0.168 0.000 1.131 56 T CA -0.562 61.580 62.100 0.071 0.000 1.074 56 T CB -0.104 68.811 68.868 0.079 0.000 0.944 56 T HN 0.211 nan 8.240 nan 0.000 0.516 57 W N 3.061 124.364 121.300 0.006 0.000 2.231 57 W HA 0.356 5.016 4.660 0.001 0.000 0.341 57 W C -0.438 176.054 176.519 -0.045 0.000 1.298 57 W CA -0.490 56.858 57.345 0.005 0.000 1.266 57 W CB 0.308 29.779 29.460 0.019 0.000 1.172 57 W HN 0.050 nan 8.180 nan 0.000 0.568 58 D N 5.542 125.648 120.400 -0.491 0.000 2.469 58 D HA 0.052 4.692 4.640 0.001 0.000 0.251 58 D C 0.989 176.568 176.300 -1.201 0.000 1.173 58 D CA -0.346 53.271 54.000 -0.637 0.000 0.882 58 D CB 1.167 41.797 40.800 -0.284 0.000 1.129 58 D HN 0.623 nan 8.370 nan 0.000 0.549 59 K N 3.305 122.733 120.400 -1.620 0.000 2.281 59 K HA -0.165 4.156 4.320 0.001 0.000 0.203 59 K C 0.744 176.836 176.600 -0.846 0.000 1.046 59 K CA 1.036 56.350 56.287 -1.623 0.000 0.938 59 K CB -0.085 31.637 32.500 -1.297 0.000 0.737 59 K HN 0.414 nan 8.250 nan 0.000 0.458 60 H N 1.520 120.334 119.070 -0.425 0.000 2.462 60 H HA -0.052 4.505 4.556 0.001 0.000 0.292 60 H C 0.667 175.884 175.328 -0.185 0.000 1.049 60 H CA 1.641 57.544 56.048 -0.242 0.000 1.334 60 H CB 0.161 29.809 29.762 -0.189 0.000 1.404 60 H HN 0.693 nan 8.280 nan 0.000 0.544 61 D N -2.078 118.248 120.400 -0.122 0.000 2.538 61 D HA -0.024 4.616 4.640 0.001 0.000 0.241 61 D C 0.245 176.498 176.300 -0.078 0.000 1.297 61 D CA -0.306 53.650 54.000 -0.074 0.000 0.804 61 D CB -0.569 40.208 40.800 -0.038 0.000 1.122 61 D HN -0.024 nan 8.370 nan 0.000 0.519 62 N N 0.605 119.221 118.700 -0.141 0.000 2.725 62 N HA -0.182 4.558 4.740 0.001 0.000 0.249 62 N C -0.742 174.865 175.510 0.160 0.000 1.103 62 N CA 1.325 54.405 53.050 0.049 0.000 0.707 62 N CB -1.646 36.908 38.487 0.111 0.000 1.043 62 N HN 0.606 nan 8.380 nan 0.000 0.553 63 T N -3.025 111.572 114.554 0.071 0.000 2.902 63 T HA 0.701 5.052 4.350 0.001 0.000 0.280 63 T C 1.232 176.074 174.700 0.238 0.000 0.992 63 T CA 0.144 62.335 62.100 0.152 0.000 1.015 63 T CB 1.638 70.549 68.868 0.072 0.000 1.044 63 T HN 1.081 nan 8.240 nan 0.000 0.520 64 G N 0.045 108.995 108.800 0.250 0.000 2.645 64 G HA2 0.353 4.313 3.960 0.001 0.000 0.239 64 G HA3 0.353 4.313 3.960 0.001 0.000 0.239 64 G C 0.324 175.432 174.900 0.348 0.000 1.331 64 G CA 0.013 45.270 45.100 0.260 0.000 0.890 64 G HN 2.766 nan 8.290 nan 0.000 0.572 65 G N -2.936 106.045 108.800 0.302 0.000 2.712 65 G HA2 0.340 4.300 3.960 0.001 0.000 0.683 65 G HA3 0.340 4.300 3.960 0.001 0.000 0.683 65 G C 1.131 176.111 174.900 0.133 0.000 1.320 65 G CA 1.071 46.284 45.100 0.188 0.000 0.847 65 G HN 2.472 nan 8.290 nan 0.000 0.553 66 S N -1.173 114.571 115.700 0.073 0.000 2.481 66 S HA -0.060 4.410 4.470 0.001 0.000 0.231 66 S C 1.876 176.548 174.600 0.120 0.000 0.996 66 S CA 1.727 59.998 58.200 0.119 0.000 0.942 66 S CB -0.280 62.972 63.200 0.088 0.000 0.768 66 S HN 1.300 nan 8.310 nan 0.000 0.520 67 Y N 2.959 123.206 120.300 -0.088 0.000 2.069 67 Y HA -0.105 4.445 4.550 0.001 0.000 0.278 67 Y C 2.441 178.280 175.900 -0.103 0.000 1.175 67 Y CA 1.750 59.755 58.100 -0.159 0.000 1.134 67 Y CB -0.989 37.255 38.460 -0.361 0.000 0.965 67 Y HN 0.359 nan 8.280 nan 0.000 0.498 68 G N -1.661 107.166 108.800 0.044 0.000 2.712 68 G HA2 0.162 4.122 3.960 0.001 0.000 0.212 68 G HA3 0.162 4.122 3.960 0.001 0.000 0.212 68 G C 1.238 176.203 174.900 0.109 0.000 1.142 68 G CA 0.374 45.496 45.100 0.036 0.000 0.789 68 G HN 0.955 nan 8.290 nan 0.000 0.535 69 G N 0.399 109.311 108.800 0.186 0.000 2.273 69 G HA2 -0.302 3.659 3.960 0.001 0.000 0.280 69 G HA3 -0.302 3.659 3.960 0.001 0.000 0.280 69 G C 1.147 176.298 174.900 0.420 0.000 1.047 69 G CA 1.384 46.688 45.100 0.341 0.000 0.869 69 G HN 1.117 nan 8.290 nan 0.000 0.502 70 T N -3.372 111.418 114.554 0.393 0.000 3.113 70 T HA -0.081 4.269 4.350 0.001 0.000 0.263 70 T C 1.783 176.716 174.700 0.388 0.000 1.143 70 T CA 1.438 63.807 62.100 0.449 0.000 1.090 70 T CB -0.125 68.990 68.868 0.412 0.000 0.922 70 T HN 0.765 nan 8.240 nan 0.000 0.521 71 Y N 3.315 123.752 120.300 0.228 0.000 2.403 71 Y HA -0.054 4.496 4.550 0.001 0.000 0.291 71 Y C 2.405 178.347 175.900 0.069 0.000 1.143 71 Y CA 0.891 59.044 58.100 0.088 0.000 1.257 71 Y CB -0.321 38.052 38.460 -0.145 0.000 0.984 71 Y HN 0.311 nan 8.280 nan 0.000 0.550 72 R N -1.050 119.471 120.500 0.035 0.000 2.285 72 R HA -0.058 4.283 4.340 0.001 0.000 0.213 72 R C -0.439 175.568 176.300 -0.489 0.000 1.068 72 R CA 0.372 56.322 56.100 -0.251 0.000 1.004 72 R CB -0.752 29.526 30.300 -0.038 0.000 0.873 72 R HN 0.178 nan 8.270 nan 0.000 0.467 73 F N 1.881 121.780 119.950 -0.084 0.000 2.379 73 F HA 0.266 4.793 4.527 0.001 0.000 0.332 73 F C 1.684 177.413 175.800 -0.118 0.000 1.096 73 F CA -1.214 56.731 58.000 -0.091 0.000 1.105 73 F CB 1.435 40.431 39.000 -0.007 0.000 1.189 73 F HN -0.212 nan 8.300 nan 0.000 0.515 74 K N 2.127 122.583 120.400 0.094 0.000 2.052 74 K HA -0.308 4.012 4.320 0.001 0.000 0.215 74 K C 2.052 178.707 176.600 0.092 0.000 1.053 74 K CA 2.297 58.603 56.287 0.033 0.000 0.934 74 K CB -0.090 32.423 32.500 0.023 0.000 0.717 74 K HN 0.679 nan 8.250 nan 0.000 0.450 75 K N 0.641 121.101 120.400 0.099 0.000 2.020 75 K HA -0.251 4.070 4.320 0.001 0.000 0.212 75 K C 2.117 178.776 176.600 0.098 0.000 1.050 75 K CA 2.233 58.570 56.287 0.083 0.000 0.929 75 K CB -0.117 32.422 32.500 0.065 0.000 0.714 75 K HN 0.319 nan 8.250 nan 0.000 0.443 76 E N -0.830 119.446 120.200 0.128 0.000 2.170 76 E HA -0.134 4.216 4.350 0.001 0.000 0.191 76 E C 1.839 178.510 176.600 0.117 0.000 0.981 76 E CA 0.426 56.911 56.400 0.142 0.000 0.830 76 E CB -0.131 29.689 29.700 0.201 0.000 0.775 76 E HN 0.363 nan 8.360 nan 0.000 0.470 77 F N 1.855 121.679 119.950 -0.211 0.000 2.161 77 F HA -0.150 4.377 4.527 0.001 0.000 0.300 77 F C 1.584 177.296 175.800 -0.146 0.000 1.089 77 F CA 1.393 59.116 58.000 -0.460 0.000 1.282 77 F CB 0.088 38.720 39.000 -0.613 0.000 1.010 77 F HN 0.049 nan 8.300 nan 0.000 0.485 78 N N 0.354 119.121 118.700 0.112 0.000 2.398 78 N HA -0.063 4.677 4.740 0.001 0.000 0.188 78 N C -0.265 175.269 175.510 0.041 0.000 1.122 78 N CA 0.289 53.381 53.050 0.071 0.000 0.866 78 N CB -0.729 37.816 38.487 0.096 0.000 0.970 78 N HN 0.258 nan 8.380 nan 0.000 0.462 79 D N 1.574 122.003 120.400 0.050 0.000 2.586 79 D HA -0.036 4.605 4.640 0.001 0.000 0.234 79 D C -1.432 174.891 176.300 0.039 0.000 1.132 79 D CA -1.264 52.765 54.000 0.049 0.000 0.860 79 D CB 1.294 42.130 40.800 0.060 0.000 1.159 79 D HN 0.040 nan 8.370 nan 0.000 0.490 80 P HA -0.107 nan 4.420 nan 0.000 0.217 80 P C 1.200 178.534 177.300 0.057 0.000 1.148 80 P CA 0.985 64.109 63.100 0.039 0.000 0.828 80 P CB 0.211 31.933 31.700 0.037 0.000 0.783 81 S N -0.903 114.831 115.700 0.057 0.000 2.469 81 S HA -0.081 4.389 4.470 0.001 0.000 0.238 81 S C 1.283 175.989 174.600 0.178 0.000 0.998 81 S CA 0.968 59.217 58.200 0.082 0.000 0.957 81 S CB -0.730 62.459 63.200 -0.019 0.000 0.764 81 S HN 0.243 nan 8.310 nan 0.000 0.514 82 N N 1.291 120.068 118.700 0.128 0.000 2.251 82 N HA 0.295 5.036 4.740 0.001 0.000 0.217 82 N C -0.080 175.439 175.510 0.015 0.000 1.124 82 N CA -0.032 53.090 53.050 0.120 0.000 0.843 82 N CB 0.238 38.808 38.487 0.137 0.000 1.024 82 N HN 0.289 nan 8.380 nan 0.000 0.501 83 A N -0.061 122.775 122.820 0.026 0.000 2.524 83 A HA 0.458 4.778 4.320 0.001 0.000 0.250 83 A C 1.465 179.041 177.584 -0.013 0.000 1.078 83 A CA 0.866 52.900 52.037 -0.005 0.000 0.761 83 A CB -0.289 18.724 19.000 0.022 0.000 1.012 83 A HN 0.444 nan 8.150 nan 0.000 0.500 84 G N 1.258 110.034 108.800 -0.040 0.000 2.279 84 G HA2 -0.245 3.715 3.960 0.001 0.000 0.223 84 G HA3 -0.245 3.715 3.960 0.001 0.000 0.223 84 G C 0.860 175.746 174.900 -0.023 0.000 1.015 84 G CA 0.262 45.341 45.100 -0.036 0.000 0.621 84 G HN 0.767 nan 8.290 nan 0.000 0.506 85 L N 0.890 122.075 121.223 -0.063 0.000 2.456 85 L HA -0.014 4.327 4.340 0.001 0.000 0.224 85 L C 2.821 179.705 176.870 0.024 0.000 1.148 85 L CA 1.499 56.293 54.840 -0.078 0.000 0.825 85 L CB -0.297 41.626 42.059 -0.227 0.000 0.937 85 L HN 0.333 nan 8.230 nan 0.000 0.450 86 Q N -0.185 119.597 119.800 -0.030 0.000 2.170 86 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 86 Q C 1.967 178.114 176.000 0.245 0.000 0.976 86 Q CA 1.249 57.088 55.803 0.060 0.000 0.858 86 Q CB -0.179 28.566 28.738 0.011 0.000 0.907 86 Q HN 0.453 nan 8.270 nan 0.000 0.433 87 N N -0.282 118.520 118.700 0.171 0.000 2.166 87 N HA -0.100 4.641 4.740 0.001 0.000 0.186 87 N C 1.756 177.365 175.510 0.166 0.000 1.019 87 N CA 1.457 54.620 53.050 0.187 0.000 0.856 87 N CB -0.492 38.098 38.487 0.171 0.000 0.993 87 N HN 0.400 nan 8.380 nan 0.000 0.426 88 G N 0.180 109.059 108.800 0.131 0.000 2.402 88 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 88 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 88 G C 1.406 176.427 174.900 0.201 0.000 1.162 88 G CA 0.094 45.243 45.100 0.081 0.000 0.777 88 G HN 0.236 nan 8.290 nan 0.000 0.539 89 F N 1.534 121.584 119.950 0.167 0.000 2.095 89 F HA -0.022 4.505 4.527 0.001 0.000 0.298 89 F C 2.595 178.535 175.800 0.232 0.000 1.104 89 F CA 2.072 60.253 58.000 0.301 0.000 1.232 89 F CB -0.053 39.254 39.000 0.512 0.000 0.987 89 F HN 0.123 nan 8.300 nan 0.000 0.475 90 K N -0.550 120.028 120.400 0.298 0.000 2.097 90 K HA -0.254 4.066 4.320 0.001 0.000 0.206 90 K C 2.300 178.879 176.600 -0.035 0.000 1.049 90 K CA 1.673 58.032 56.287 0.121 0.000 0.933 90 K CB -0.648 31.951 32.500 0.166 0.000 0.717 90 K HN 0.387 nan 8.250 nan 0.000 0.442 91 F N 1.231 121.029 119.950 -0.253 0.000 2.186 91 F HA -0.102 4.425 4.527 0.001 0.000 0.299 91 F C 1.468 177.083 175.800 -0.308 0.000 1.090 91 F CA 1.161 58.889 58.000 -0.454 0.000 1.307 91 F CB 0.107 38.636 39.000 -0.784 0.000 1.019 91 F HN -0.053 nan 8.300 nan 0.000 0.489 92 L N 0.108 121.340 121.223 0.014 0.000 2.492 92 L HA -0.055 4.286 4.340 0.001 0.000 0.223 92 L C 2.384 179.127 176.870 -0.212 0.000 1.132 92 L CA 0.390 55.181 54.840 -0.081 0.000 0.850 92 L CB -0.741 41.331 42.059 0.022 0.000 0.966 92 L HN 0.200 nan 8.230 nan 0.000 0.454 93 E N 1.891 121.933 120.200 -0.264 0.000 2.049 93 E HA -0.210 4.140 4.350 0.001 0.000 0.198 93 E C -0.596 175.902 176.600 -0.169 0.000 1.007 93 E CA 1.878 58.136 56.400 -0.237 0.000 0.809 93 E CB -1.004 28.567 29.700 -0.214 0.000 0.749 93 E HN 0.296 nan 8.360 nan 0.000 0.450 94 P HA -0.117 nan 4.420 nan 0.000 0.220 94 P C 1.789 178.988 177.300 -0.168 0.000 1.148 94 P CA 0.852 63.840 63.100 -0.188 0.000 0.803 94 P CB -0.093 31.472 31.700 -0.225 0.000 0.782 95 I N -0.152 120.310 120.570 -0.179 0.000 2.202 95 I HA -0.203 3.967 4.170 0.001 0.000 0.242 95 I C 2.624 178.747 176.117 0.011 0.000 1.091 95 I CA 1.546 62.798 61.300 -0.080 0.000 1.368 95 I CB -1.911 36.006 38.000 -0.137 0.000 1.058 95 I HN 0.119 nan 8.210 nan 0.000 0.410 96 H N 1.020 119.991 119.070 -0.166 0.000 2.421 96 H HA -0.106 4.450 4.556 0.001 0.000 0.298 96 H C 2.166 177.381 175.328 -0.188 0.000 1.087 96 H CA 0.945 56.879 56.048 -0.191 0.000 1.330 96 H CB 0.408 30.034 29.762 -0.225 0.000 1.388 96 H HN 0.166 nan 8.280 nan 0.000 0.526 97 K N 0.398 120.760 120.400 -0.063 0.000 2.148 97 K HA -0.157 4.163 4.320 0.001 0.000 0.204 97 K C 2.010 178.493 176.600 -0.196 0.000 1.050 97 K CA 1.056 57.257 56.287 -0.143 0.000 0.942 97 K CB 0.032 32.448 32.500 -0.140 0.000 0.724 97 K HN 0.476 nan 8.250 nan 0.000 0.446 98 E N -0.347 119.700 120.200 -0.255 0.000 2.152 98 E HA -0.095 4.256 4.350 0.001 0.000 0.192 98 E C -0.294 175.831 176.600 -0.792 0.000 0.983 98 E CA 0.733 56.816 56.400 -0.527 0.000 0.818 98 E CB 0.255 29.575 29.700 -0.634 0.000 0.758 98 E HN 0.099 nan 8.360 nan 0.000 0.467 99 F N 0.547 120.368 119.950 -0.215 0.000 2.471 99 F HA 0.287 4.814 4.527 0.001 0.000 0.318 99 F C -1.855 173.651 175.800 -0.490 0.000 1.308 99 F CA -1.974 55.755 58.000 -0.451 0.000 1.162 99 F CB 1.512 40.061 39.000 -0.752 0.000 1.383 99 F HN -0.017 nan 8.300 nan 0.000 0.552 100 P HA -0.186 nan 4.420 nan 0.000 0.223 100 P C 1.401 178.679 177.300 -0.037 0.000 1.144 100 P CA 1.407 64.437 63.100 -0.116 0.000 0.783 100 P CB -0.071 31.574 31.700 -0.093 0.000 0.771 101 W N -0.322 121.034 121.300 0.093 0.000 2.678 101 W HA 0.182 4.842 4.660 0.001 0.000 0.256 101 W C 0.829 177.415 176.519 0.113 0.000 1.280 101 W CA -0.488 56.903 57.345 0.076 0.000 1.345 101 W CB -1.247 28.239 29.460 0.044 0.000 1.118 101 W HN -0.154 nan 8.180 nan 0.000 0.629 102 I N 3.776 124.120 120.570 -0.377 0.000 2.575 102 I HA 0.039 4.209 4.170 0.001 0.000 0.285 102 I C 1.089 177.212 176.117 0.010 0.000 1.085 102 I CA -0.117 61.037 61.300 -0.244 0.000 1.403 102 I CB 1.180 38.739 38.000 -0.736 0.000 1.409 102 I HN -0.111 nan 8.210 nan 0.000 0.557 103 S N 4.239 119.975 115.700 0.061 0.000 2.585 103 S HA 0.134 4.605 4.470 0.001 0.000 0.273 103 S C 0.985 175.470 174.600 -0.192 0.000 1.339 103 S CA -0.418 57.779 58.200 -0.005 0.000 1.028 103 S CB 1.624 64.811 63.200 -0.021 0.000 0.906 103 S HN 0.732 nan 8.310 nan 0.000 0.528 104 S N 2.334 117.899 115.700 -0.225 0.000 2.370 104 S HA -0.035 4.435 4.470 0.001 0.000 0.226 104 S C 2.089 176.187 174.600 -0.835 0.000 1.033 104 S CA 1.466 59.302 58.200 -0.608 0.000 1.011 104 S CB -1.145 61.828 63.200 -0.379 0.000 0.852 104 S HN 0.962 nan 8.310 nan 0.000 0.457 105 G N 1.333 109.934 108.800 -0.331 0.000 2.402 105 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 105 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 105 G C 1.051 175.952 174.900 0.000 0.000 1.162 105 G CA 0.932 45.978 45.100 -0.090 0.000 0.777 105 G HN 0.374 nan 8.290 nan 0.000 0.539 106 D N -0.070 120.342 120.400 0.020 0.000 2.117 106 D HA -0.074 4.566 4.640 0.001 0.000 0.197 106 D C 2.362 178.780 176.300 0.197 0.000 0.987 106 D CA 0.435 54.621 54.000 0.311 0.000 0.829 106 D CB -0.234 40.817 40.800 0.418 0.000 0.961 106 D HN 0.231 nan 8.370 nan 0.000 0.460 107 L N -0.099 121.031 121.223 -0.155 0.000 2.056 107 L HA -0.101 4.240 4.340 0.001 0.000 0.207 107 L C 1.866 178.678 176.870 -0.096 0.000 1.078 107 L CA 1.441 56.111 54.840 -0.284 0.000 0.749 107 L CB -0.578 41.121 42.059 -0.601 0.000 0.901 107 L HN -0.117 nan 8.230 nan 0.000 0.433 108 F N -0.075 119.875 119.950 0.001 0.000 2.134 108 F HA -0.164 4.363 4.527 0.001 0.000 0.299 108 F C 2.902 178.733 175.800 0.052 0.000 1.097 108 F CA 1.181 59.204 58.000 0.037 0.000 1.264 108 F CB -1.770 37.280 39.000 0.084 0.000 1.001 108 F HN 0.333 nan 8.300 nan 0.000 0.479 109 S N 0.094 115.971 115.700 0.295 0.000 2.387 109 S HA -0.119 4.352 4.470 0.001 0.000 0.226 109 S C 1.992 176.680 174.600 0.147 0.000 1.026 109 S CA 0.790 59.150 58.200 0.265 0.000 0.972 109 S CB -0.989 62.442 63.200 0.386 0.000 0.814 109 S HN 0.247 nan 8.310 nan 0.000 0.477 110 L N 2.910 124.113 121.223 -0.034 0.000 2.131 110 L HA 0.204 4.545 4.340 0.001 0.000 0.210 110 L C 2.377 179.094 176.870 -0.256 0.000 1.092 110 L CA 1.722 56.264 54.840 -0.497 0.000 0.759 110 L CB -1.499 40.095 42.059 -0.774 0.000 0.903 110 L HN 0.396 nan 8.230 nan 0.000 0.435 111 G N -0.975 107.760 108.800 -0.108 0.000 2.440 111 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 111 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 111 G C 1.524 176.417 174.900 -0.012 0.000 1.154 111 G CA 0.627 45.686 45.100 -0.067 0.000 0.767 111 G HN 0.576 nan 8.290 nan 0.000 0.552 112 G N 0.275 109.138 108.800 0.105 0.000 2.418 112 G HA2 -0.127 3.833 3.960 0.001 0.000 0.217 112 G HA3 -0.127 3.833 3.960 0.001 0.000 0.217 112 G C 1.787 176.872 174.900 0.308 0.000 1.158 112 G CA 1.150 46.412 45.100 0.270 0.000 0.771 112 G HN 0.317 nan 8.290 nan 0.000 0.545 113 V N 1.092 121.157 119.914 0.251 0.000 2.295 113 V HA -0.195 3.925 4.120 0.001 0.000 0.246 113 V C 3.199 179.365 176.094 0.120 0.000 1.049 113 V CA 2.427 64.880 62.300 0.256 0.000 1.024 113 V CB -0.894 31.036 31.823 0.178 0.000 0.648 113 V HN 0.409 nan 8.190 nan 0.000 0.447 114 T N 0.282 114.799 114.554 -0.062 0.000 2.746 114 T HA -0.142 4.208 4.350 0.001 0.000 0.267 114 T C 2.049 176.629 174.700 -0.200 0.000 1.039 114 T CA 1.511 63.415 62.100 -0.326 0.000 1.142 114 T CB -0.438 67.997 68.868 -0.722 0.000 0.866 114 T HN 0.568 nan 8.240 nan 0.000 0.444 115 A N 1.092 123.841 122.820 -0.118 0.000 1.877 115 A HA -0.056 4.265 4.320 0.001 0.000 0.216 115 A C 2.602 180.151 177.584 -0.059 0.000 1.186 115 A CA 1.405 53.393 52.037 -0.081 0.000 0.620 115 A CB -1.084 17.887 19.000 -0.047 0.000 0.822 115 A HN 0.345 nan 8.150 nan 0.000 0.443 116 V N 0.114 119.984 119.914 -0.073 0.000 2.295 116 V HA -0.330 3.791 4.120 0.001 0.000 0.246 116 V C 2.685 178.633 176.094 -0.243 0.000 1.049 116 V CA 2.309 64.462 62.300 -0.246 0.000 1.024 116 V CB -0.929 30.654 31.823 -0.400 0.000 0.648 116 V HN 0.641 nan 8.190 nan 0.000 0.447 117 Q N -0.612 119.129 119.800 -0.099 0.000 2.084 117 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 117 Q C 2.168 178.188 176.000 0.032 0.000 0.978 117 Q CA 1.231 57.028 55.803 -0.009 0.000 0.844 117 Q CB -0.182 28.669 28.738 0.188 0.000 0.898 117 Q HN 0.597 nan 8.270 nan 0.000 0.426 118 E N 0.019 120.233 120.200 0.022 0.000 2.427 118 E HA -0.023 4.327 4.350 0.001 0.000 0.196 118 E C 1.099 177.721 176.600 0.037 0.000 1.028 118 E CA 0.602 57.022 56.400 0.033 0.000 0.864 118 E CB 0.137 29.825 29.700 -0.019 0.000 0.813 118 E HN 0.429 nan 8.360 nan 0.000 0.514 119 M N -0.036 119.580 119.600 0.026 0.000 2.549 119 M HA 0.056 4.536 4.480 0.001 0.000 0.273 119 M C -0.462 175.897 176.300 0.100 0.000 1.213 119 M CA 0.114 55.455 55.300 0.069 0.000 0.976 119 M CB 0.290 32.943 32.600 0.087 0.000 1.457 119 M HN -0.166 nan 8.290 nan 0.000 0.485 120 Q N -1.086 118.756 119.800 0.069 0.000 2.506 120 Q HA -0.126 4.214 4.340 0.001 0.000 0.268 120 Q C 0.379 176.430 176.000 0.084 0.000 1.002 120 Q CA 0.740 56.605 55.803 0.103 0.000 1.052 120 Q CB -2.131 26.701 28.738 0.157 0.000 1.383 120 Q HN 0.745 nan 8.270 nan 0.000 0.537 121 G N 0.554 109.247 108.800 -0.179 0.000 2.535 121 G HA2 0.596 4.557 3.960 0.001 0.000 0.282 121 G HA3 0.596 4.557 3.960 0.001 0.000 0.282 121 G C -2.228 172.236 174.900 -0.726 0.000 1.350 121 G CA -0.820 43.824 45.100 -0.761 0.000 1.039 121 G HN 0.094 nan 8.290 nan 0.000 0.509 122 P HA 0.193 nan 4.420 nan 0.000 0.274 122 P C -0.666 176.469 177.300 -0.275 0.000 1.246 122 P CA -0.409 62.370 63.100 -0.534 0.000 0.795 122 P CB 0.875 32.228 31.700 -0.577 0.000 1.006 123 K N 1.734 122.075 120.400 -0.098 0.000 2.350 123 K HA 0.321 4.641 4.320 0.001 0.000 0.279 123 K C 0.138 176.732 176.600 -0.010 0.000 1.027 123 K CA -0.154 56.118 56.287 -0.024 0.000 0.969 123 K CB 0.060 32.562 32.500 0.003 0.000 0.954 123 K HN 0.465 nan 8.250 nan 0.000 0.474 124 I N 5.464 126.071 120.570 0.060 0.000 2.420 124 I HA 0.189 4.360 4.170 0.001 0.000 0.282 124 I C -2.226 173.972 176.117 0.134 0.000 1.019 124 I CA -2.394 58.971 61.300 0.108 0.000 1.130 124 I CB 1.658 39.792 38.000 0.224 0.000 1.262 124 I HN 0.191 nan 8.210 nan 0.000 0.454 125 P HA -0.073 nan 4.420 nan 0.000 0.264 125 P C -1.262 176.101 177.300 0.106 0.000 1.183 125 P CA 0.246 63.358 63.100 0.021 0.000 0.763 125 P CB 0.339 31.999 31.700 -0.067 0.000 0.807 126 W N 4.507 125.734 121.300 -0.122 0.000 3.022 126 W HA 0.470 5.131 4.660 0.001 0.000 0.335 126 W C -0.983 175.395 176.519 -0.234 0.000 1.133 126 W CA -0.631 56.667 57.345 -0.077 0.000 1.219 126 W CB 1.685 31.248 29.460 0.173 0.000 1.409 126 W HN 0.217 nan 8.180 nan 0.000 0.507 127 R N 3.740 123.594 120.500 -1.077 0.000 2.637 127 R HA 0.823 5.163 4.340 0.001 0.000 0.291 127 R C -0.310 175.060 176.300 -1.551 0.000 0.963 127 R CA -0.944 54.454 56.100 -1.169 0.000 0.901 127 R CB 1.869 31.567 30.300 -1.003 0.000 1.160 127 R HN 0.498 nan 8.270 nan 0.000 0.457 128 A N 0.353 122.468 122.820 -1.176 0.000 2.248 128 A HA 0.744 5.065 4.320 0.001 0.000 0.316 128 A C 0.867 178.298 177.584 -0.255 0.000 1.101 128 A CA 0.147 51.678 52.037 -0.844 0.000 0.875 128 A CB 0.822 19.380 19.000 -0.737 0.000 1.207 128 A HN 0.854 nan 8.150 nan 0.000 0.504 129 G N -0.842 107.919 108.800 -0.065 0.000 2.318 129 G HA2 -0.127 3.833 3.960 0.001 0.000 0.172 129 G HA3 -0.127 3.833 3.960 0.001 0.000 0.172 129 G C 0.256 175.127 174.900 -0.048 0.000 1.002 129 G CA -0.113 44.995 45.100 0.013 0.000 0.697 129 G HN 0.785 nan 8.290 nan 0.000 0.483 130 R N 0.221 120.643 120.500 -0.131 0.000 2.590 130 R HA 0.471 4.811 4.340 0.001 0.000 0.274 130 R C -0.248 175.752 176.300 -0.501 0.000 1.061 130 R CA 0.145 55.998 56.100 -0.413 0.000 1.081 130 R CB 1.287 31.439 30.300 -0.248 0.000 0.984 130 R HN 0.079 nan 8.270 nan 0.000 0.448 131 V N 3.084 122.390 119.914 -1.013 0.000 2.487 131 V HA 0.086 4.207 4.120 0.001 0.000 0.298 131 V C -0.462 175.382 176.094 -0.416 0.000 1.028 131 V CA -1.005 60.992 62.300 -0.506 0.000 0.860 131 V CB 1.838 33.506 31.823 -0.259 0.000 0.991 131 V HN 0.676 nan 8.190 nan 0.000 0.427 132 D N 3.218 123.523 120.400 -0.159 0.000 2.525 132 D HA 0.289 4.929 4.640 0.001 0.000 0.235 132 D C 0.564 176.891 176.300 0.045 0.000 1.137 132 D CA 0.610 54.587 54.000 -0.039 0.000 0.868 132 D CB 0.882 41.693 40.800 0.019 0.000 1.180 132 D HN 0.801 nan 8.370 nan 0.000 0.465 133 T N -0.752 113.881 114.554 0.132 0.000 2.932 133 T HA 0.657 5.007 4.350 0.001 0.000 0.289 133 T C -2.641 172.212 174.700 0.256 0.000 1.039 133 T CA -2.243 59.968 62.100 0.185 0.000 1.024 133 T CB 1.691 70.678 68.868 0.198 0.000 1.090 133 T HN -0.066 nan 8.240 nan 0.000 0.496 134 P HA 0.106 nan 4.420 nan 0.000 0.269 134 P C 0.810 177.983 177.300 -0.212 0.000 1.211 134 P CA -0.164 62.977 63.100 0.068 0.000 0.781 134 P CB 0.450 32.161 31.700 0.018 0.000 0.877 135 E N 1.329 121.091 120.200 -0.731 0.000 2.160 135 E HA -0.259 4.091 4.350 0.001 0.000 0.195 135 E C 1.082 177.309 176.600 -0.621 0.000 0.991 135 E CA 1.508 56.985 56.400 -1.539 0.000 0.810 135 E CB -0.217 28.666 29.700 -1.363 0.000 0.742 135 E HN 0.492 nan 8.360 nan 0.000 0.466 136 D N -0.395 119.819 120.400 -0.311 0.000 2.371 136 D HA -0.134 4.506 4.640 0.001 0.000 0.221 136 D C 1.627 177.879 176.300 -0.079 0.000 0.986 136 D CA 1.377 55.283 54.000 -0.155 0.000 0.899 136 D CB -0.630 40.116 40.800 -0.090 0.000 0.902 136 D HN 0.249 nan 8.370 nan 0.000 0.530 137 T N -3.637 110.883 114.554 -0.057 0.000 3.129 137 T HA 0.056 4.406 4.350 0.001 0.000 0.251 137 T C 0.696 175.439 174.700 0.072 0.000 1.117 137 T CA -0.323 61.803 62.100 0.043 0.000 1.034 137 T CB -0.760 68.176 68.868 0.113 0.000 0.968 137 T HN -0.080 nan 8.240 nan 0.000 0.526 138 T N 5.038 119.607 114.554 0.025 0.000 2.888 138 T HA 0.310 4.660 4.350 0.001 0.000 0.301 138 T C -2.502 172.247 174.700 0.081 0.000 1.001 138 T CA -0.766 61.391 62.100 0.094 0.000 1.147 138 T CB 0.799 69.712 68.868 0.076 0.000 0.931 138 T HN 0.249 nan 8.240 nan 0.000 0.541 139 P HA 0.255 nan 4.420 nan 0.000 0.275 139 P C -0.290 177.053 177.300 0.070 0.000 1.228 139 P CA -0.599 62.552 63.100 0.086 0.000 0.786 139 P CB 0.505 32.266 31.700 0.101 0.000 0.927 140 D N 0.994 121.424 120.400 0.052 0.000 2.368 140 D HA 0.071 4.711 4.640 0.001 0.000 0.240 140 D C 0.426 176.754 176.300 0.046 0.000 1.169 140 D CA 0.241 54.267 54.000 0.043 0.000 0.906 140 D CB 0.114 40.934 40.800 0.033 0.000 1.187 140 D HN 0.341 nan 8.370 nan 0.000 0.435 141 N N -0.459 118.266 118.700 0.042 0.000 2.415 141 N HA 0.337 5.077 4.740 0.001 0.000 0.248 141 N C 0.977 176.509 175.510 0.035 0.000 1.271 141 N CA 0.115 53.187 53.050 0.038 0.000 0.913 141 N CB 0.722 39.231 38.487 0.037 0.000 1.129 141 N HN 0.553 nan 8.380 nan 0.000 0.444 142 G N 0.057 108.875 108.800 0.031 0.000 2.184 142 G HA2 -0.224 3.736 3.960 0.001 0.000 0.206 142 G HA3 -0.224 3.736 3.960 0.001 0.000 0.206 142 G C 0.753 175.692 174.900 0.065 0.000 0.995 142 G CA -0.356 44.772 45.100 0.045 0.000 0.651 142 G HN 0.569 nan 8.290 nan 0.000 0.511 143 R N -0.540 119.990 120.500 0.050 0.000 2.280 143 R HA 0.355 4.695 4.340 0.001 0.000 0.195 143 R C 0.944 177.329 176.300 0.142 0.000 0.935 143 R CA 0.030 56.183 56.100 0.089 0.000 1.033 143 R CB 0.232 30.563 30.300 0.051 0.000 0.964 143 R HN 0.377 nan 8.270 nan 0.000 0.489 144 L N 3.120 124.330 121.223 -0.020 0.000 2.375 144 L HA 0.293 4.633 4.340 0.001 0.000 0.271 144 L C -1.880 174.888 176.870 -0.170 0.000 1.107 144 L CA -2.223 52.505 54.840 -0.186 0.000 0.806 144 L CB 0.549 42.301 42.059 -0.512 0.000 1.146 144 L HN -0.137 nan 8.230 nan 0.000 0.447 145 P HA 0.017 nan 4.420 nan 0.000 0.268 145 P C -1.216 176.038 177.300 -0.076 0.000 1.205 145 P CA -0.262 62.539 63.100 -0.498 0.000 0.771 145 P CB 0.652 31.707 31.700 -1.074 0.000 0.858 146 D N 1.795 122.205 120.400 0.017 0.000 2.304 146 D HA 0.193 4.833 4.640 0.001 0.000 0.250 146 D C 1.139 177.410 176.300 -0.049 0.000 1.107 146 D CA -0.226 53.741 54.000 -0.054 0.000 0.885 146 D CB 1.331 42.019 40.800 -0.187 0.000 1.192 146 D HN 0.359 nan 8.370 nan 0.000 0.436 147 A N 2.238 125.069 122.820 0.019 0.000 2.169 147 A HA -0.090 4.231 4.320 0.001 0.000 0.212 147 A C 0.970 178.540 177.584 -0.023 0.000 1.153 147 A CA 0.337 52.367 52.037 -0.012 0.000 0.756 147 A CB 0.000 18.907 19.000 -0.156 0.000 0.813 147 A HN 0.565 nan 8.150 nan 0.000 0.471 148 D N -0.183 120.225 120.400 0.013 0.000 2.881 148 D HA 0.130 4.771 4.640 0.001 0.000 0.240 148 D C -0.063 176.222 176.300 -0.025 0.000 1.249 148 D CA -0.007 54.024 54.000 0.052 0.000 0.839 148 D CB 0.252 41.111 40.800 0.098 0.000 1.042 148 D HN 0.096 nan 8.370 nan 0.000 0.475 149 K N 0.543 120.914 120.400 -0.049 0.000 2.279 149 K HA 0.343 4.663 4.320 0.001 0.000 0.238 149 K C -0.028 176.646 176.600 0.124 0.000 1.084 149 K CA -0.564 55.682 56.287 -0.068 0.000 0.885 149 K CB 1.231 33.470 32.500 -0.434 0.000 1.319 149 K HN 0.149 nan 8.250 nan 0.000 0.494 150 D N -1.561 118.955 120.400 0.194 0.000 2.650 150 D HA 0.402 5.043 4.640 0.001 0.000 0.255 150 D C 0.753 177.242 176.300 0.315 0.000 1.135 150 D CA -0.608 53.538 54.000 0.242 0.000 1.099 150 D CB 0.197 41.119 40.800 0.203 0.000 1.273 150 D HN 0.336 nan 8.370 nan 0.000 0.628 151 A N -0.177 122.819 122.820 0.292 0.000 1.902 151 A HA -0.190 4.130 4.320 0.001 0.000 0.217 151 A C 1.557 179.334 177.584 0.321 0.000 1.181 151 A CA 1.885 54.143 52.037 0.368 0.000 0.623 151 A CB -0.894 18.288 19.000 0.303 0.000 0.818 151 A HN 0.573 nan 8.150 nan 0.000 0.443 152 D N -1.674 118.863 120.400 0.229 0.000 2.144 152 D HA -0.171 4.469 4.640 0.001 0.000 0.199 152 D C 1.642 178.089 176.300 0.246 0.000 0.984 152 D CA 1.631 55.744 54.000 0.188 0.000 0.834 152 D CB -0.453 40.437 40.800 0.150 0.000 0.955 152 D HN 0.687 nan 8.370 nan 0.000 0.465 153 Y N 1.379 121.791 120.300 0.186 0.000 2.200 153 Y HA -0.177 4.373 4.550 0.001 0.000 0.290 153 Y C 2.183 178.246 175.900 0.272 0.000 1.137 153 Y CA 1.024 59.242 58.100 0.196 0.000 1.163 153 Y CB -0.188 38.367 38.460 0.158 0.000 0.988 153 Y HN -0.225 nan 8.280 nan 0.000 0.518 154 V N 1.208 121.361 119.914 0.399 0.000 2.295 154 V HA -0.313 3.807 4.120 0.001 0.000 0.246 154 V C 2.546 178.925 176.094 0.476 0.000 1.049 154 V CA 2.370 64.924 62.300 0.423 0.000 1.024 154 V CB -0.752 31.355 31.823 0.472 0.000 0.648 154 V HN 0.390 nan 8.190 nan 0.000 0.447 155 R N 0.463 121.226 120.500 0.440 0.000 2.081 155 R HA -0.181 4.160 4.340 0.001 0.000 0.235 155 R C 2.428 178.870 176.300 0.236 0.000 1.131 155 R CA 2.196 58.522 56.100 0.376 0.000 0.960 155 R CB -0.480 29.952 30.300 0.220 0.000 0.856 155 R HN 0.713 nan 8.270 nan 0.000 0.436 156 T N -1.706 112.930 114.554 0.136 0.000 2.904 156 T HA -0.121 4.229 4.350 0.001 0.000 0.267 156 T C 1.678 176.367 174.700 -0.018 0.000 1.059 156 T CA 0.880 63.012 62.100 0.053 0.000 1.137 156 T CB -0.480 68.407 68.868 0.032 0.000 0.879 156 T HN 0.322 nan 8.240 nan 0.000 0.467 157 F N 1.543 121.357 119.950 -0.226 0.000 2.051 157 F HA 0.050 4.578 4.527 0.001 0.000 0.296 157 F C 1.729 177.437 175.800 -0.154 0.000 1.122 157 F CA 1.037 58.838 58.000 -0.331 0.000 1.201 157 F CB -0.549 38.083 39.000 -0.614 0.000 0.978 157 F HN 0.076 nan 8.300 nan 0.000 0.472 158 F N 1.178 121.164 119.950 0.060 0.000 2.408 158 F HA -0.159 4.369 4.527 0.001 0.000 0.300 158 F C 2.425 178.195 175.800 -0.050 0.000 1.090 158 F CA 1.324 59.340 58.000 0.026 0.000 1.427 158 F CB -0.883 38.244 39.000 0.212 0.000 1.070 158 F HN 0.168 nan 8.300 nan 0.000 0.549 159 Q N -0.543 119.314 119.800 0.096 0.000 2.224 159 Q HA -0.182 4.159 4.340 0.001 0.000 0.203 159 Q C 2.321 178.279 176.000 -0.070 0.000 0.970 159 Q CA 0.841 56.673 55.803 0.047 0.000 0.865 159 Q CB -0.193 28.571 28.738 0.044 0.000 0.922 159 Q HN 0.344 nan 8.270 nan 0.000 0.445 160 R N 0.491 120.871 120.500 -0.201 0.000 2.189 160 R HA -0.054 4.287 4.340 0.001 0.000 0.223 160 R C 1.255 177.365 176.300 -0.318 0.000 1.092 160 R CA 0.673 56.572 56.100 -0.334 0.000 0.989 160 R CB 0.140 30.195 30.300 -0.408 0.000 0.876 160 R HN 0.250 nan 8.270 nan 0.000 0.457 161 L N 0.450 121.617 121.223 -0.093 0.000 2.628 161 L HA 0.105 4.445 4.340 0.001 0.000 0.229 161 L C 0.196 177.280 176.870 0.357 0.000 1.137 161 L CA -0.174 54.817 54.840 0.251 0.000 0.909 161 L CB -0.061 42.203 42.059 0.342 0.000 1.137 161 L HN 0.235 nan 8.230 nan 0.000 0.470 162 N N 0.587 119.396 118.700 0.183 0.000 2.747 162 N HA -0.182 4.559 4.740 0.001 0.000 0.249 162 N C -0.366 175.242 175.510 0.164 0.000 1.107 162 N CA 0.765 53.919 53.050 0.174 0.000 0.707 162 N CB -0.425 38.225 38.487 0.271 0.000 1.054 162 N HN 0.090 nan 8.380 nan 0.000 0.555 163 M N 0.568 120.278 119.600 0.184 0.000 2.363 163 M HA 0.346 4.826 4.480 0.001 0.000 0.343 163 M C 0.770 177.140 176.300 0.117 0.000 1.165 163 M CA -0.623 54.760 55.300 0.138 0.000 1.046 163 M CB 1.333 34.014 32.600 0.137 0.000 1.648 163 M HN 0.325 nan 8.290 nan 0.000 0.452 164 N N 0.758 119.506 118.700 0.080 0.000 2.604 164 N HA 0.285 5.026 4.740 0.001 0.000 0.297 164 N C 0.108 175.680 175.510 0.105 0.000 1.266 164 N CA -0.460 52.644 53.050 0.089 0.000 0.961 164 N CB 0.376 38.904 38.487 0.068 0.000 1.166 164 N HN 0.350 nan 8.380 nan 0.000 0.601 165 D N -0.463 120.020 120.400 0.139 0.000 2.106 165 D HA -0.197 4.444 4.640 0.001 0.000 0.191 165 D C 1.708 178.113 176.300 0.175 0.000 0.997 165 D CA 1.497 55.642 54.000 0.240 0.000 0.834 165 D CB -0.199 40.710 40.800 0.181 0.000 0.956 165 D HN 0.653 nan 8.370 nan 0.000 0.448 166 R N 0.796 121.365 120.500 0.115 0.000 2.081 166 R HA -0.139 4.201 4.340 0.001 0.000 0.235 166 R C 1.983 178.361 176.300 0.130 0.000 1.131 166 R CA 1.432 57.605 56.100 0.122 0.000 0.960 166 R CB 0.011 30.376 30.300 0.108 0.000 0.856 166 R HN 0.218 nan 8.270 nan 0.000 0.436 167 E N -0.387 119.846 120.200 0.056 0.000 2.077 167 E HA -0.161 4.190 4.350 0.001 0.000 0.193 167 E C 2.013 178.529 176.600 -0.140 0.000 0.989 167 E CA 1.518 57.909 56.400 -0.016 0.000 0.800 167 E CB 0.044 29.727 29.700 -0.028 0.000 0.746 167 E HN 0.152 nan 8.360 nan 0.000 0.452 168 V N 0.870 120.648 119.914 -0.227 0.000 2.261 168 V HA -0.247 3.874 4.120 0.001 0.000 0.246 168 V C 2.336 178.230 176.094 -0.333 0.000 1.047 168 V CA 1.476 63.456 62.300 -0.533 0.000 1.015 168 V CB -0.403 31.166 31.823 -0.424 0.000 0.642 168 V HN 0.142 nan 8.190 nan 0.000 0.446 169 V N 0.224 120.067 119.914 -0.119 0.000 2.407 169 V HA -0.253 3.867 4.120 0.001 0.000 0.248 169 V C 2.665 178.944 176.094 0.308 0.000 1.055 169 V CA 1.975 64.306 62.300 0.052 0.000 1.049 169 V CB -1.144 30.748 31.823 0.116 0.000 0.662 169 V HN 0.562 nan 8.190 nan 0.000 0.455 170 A N -0.200 122.830 122.820 0.350 0.000 1.877 170 A HA -0.145 4.175 4.320 0.001 0.000 0.216 170 A C 2.211 180.034 177.584 0.398 0.000 1.186 170 A CA 1.750 54.029 52.037 0.404 0.000 0.620 170 A CB -0.561 18.591 19.000 0.253 0.000 0.822 170 A HN 0.485 nan 8.150 nan 0.000 0.443 171 L N -1.808 119.460 121.223 0.074 0.000 2.083 171 L HA -0.174 4.166 4.340 0.001 0.000 0.209 171 L C 2.691 179.456 176.870 -0.174 0.000 1.083 171 L CA 1.541 56.364 54.840 -0.030 0.000 0.752 171 L CB -0.348 41.536 42.059 -0.292 0.000 0.899 171 L HN 0.405 nan 8.230 nan 0.000 0.433 172 M N -0.075 119.315 119.600 -0.350 0.000 2.460 172 M HA -0.055 4.425 4.480 0.001 0.000 0.263 172 M C 1.906 177.527 176.300 -1.132 0.000 1.071 172 M CA 1.129 55.982 55.300 -0.745 0.000 1.096 172 M CB -0.488 31.769 32.600 -0.571 0.000 1.408 172 M HN 0.161 nan 8.290 nan 0.000 0.463 173 G N -0.887 107.555 108.800 -0.598 0.000 2.535 173 G HA2 -0.091 3.870 3.960 0.001 0.000 0.218 173 G HA3 -0.091 3.870 3.960 0.001 0.000 0.218 173 G C 1.458 175.858 174.900 -0.833 0.000 1.122 173 G CA 0.726 45.328 45.100 -0.829 0.000 0.769 173 G HN 0.602 nan 8.290 nan 0.000 0.549 174 A N -0.011 122.413 122.820 -0.660 0.000 2.172 174 A HA 0.009 4.329 4.320 0.001 0.000 0.216 174 A C 1.746 178.903 177.584 -0.711 0.000 1.154 174 A CA 0.896 52.568 52.037 -0.609 0.000 0.701 174 A CB -0.658 18.169 19.000 -0.289 0.000 0.789 174 A HN 0.613 nan 8.150 nan 0.000 0.465 175 H N -0.906 117.435 119.070 -1.214 0.000 2.567 175 H HA 0.088 4.645 4.556 0.001 0.000 0.276 175 H C 2.136 176.834 175.328 -1.051 0.000 1.016 175 H CA 0.082 55.150 56.048 -1.634 0.000 1.186 175 H CB 0.163 28.480 29.762 -2.408 0.000 1.351 175 H HN 0.602 nan 8.280 nan 0.000 0.605 176 A N 0.635 123.086 122.820 -0.615 0.000 2.121 176 A HA -0.051 4.270 4.320 0.001 0.000 0.218 176 A C 0.643 178.113 177.584 -0.190 0.000 1.154 176 A CA 0.585 52.430 52.037 -0.320 0.000 0.679 176 A CB -0.013 18.735 19.000 -0.422 0.000 0.795 176 A HN 0.084 nan 8.150 nan 0.000 0.458 177 L N -0.716 120.365 121.223 -0.237 0.000 2.334 177 L HA 0.608 4.949 4.340 0.001 0.000 0.277 177 L C 1.283 178.214 176.870 0.102 0.000 1.075 177 L CA 0.920 55.721 54.840 -0.065 0.000 0.804 177 L CB -0.008 42.006 42.059 -0.075 0.000 1.174 177 L HN 0.613 nan 8.230 nan 0.000 0.438 178 G N 3.256 112.141 108.800 0.141 0.000 2.547 178 G HA2 -0.230 3.730 3.960 0.001 0.000 0.271 178 G HA3 -0.230 3.730 3.960 0.001 0.000 0.271 178 G C -0.255 174.787 174.900 0.237 0.000 1.209 178 G CA 0.463 45.681 45.100 0.196 0.000 0.959 178 G HN 1.002 nan 8.290 nan 0.000 0.563 179 K N -2.142 118.356 120.400 0.163 0.000 2.672 179 K HA 0.627 4.948 4.320 0.001 0.000 0.295 179 K C -0.549 175.787 176.600 -0.439 0.000 1.042 179 K CA -0.230 55.923 56.287 -0.225 0.000 0.869 179 K CB 0.771 33.066 32.500 -0.341 0.000 1.541 179 K HN 1.397 nan 8.250 nan 0.000 0.396 180 T N -0.660 113.494 114.554 -0.666 0.000 2.882 180 T HA 0.467 4.817 4.350 0.001 0.000 0.287 180 T C -0.748 173.690 174.700 -0.436 0.000 0.992 180 T CA -0.489 61.376 62.100 -0.392 0.000 1.076 180 T CB 0.412 69.081 68.868 -0.332 0.000 0.961 180 T HN 0.579 nan 8.240 nan 0.000 0.490 181 H N 1.821 120.873 119.070 -0.031 0.000 2.589 181 H HA 0.424 4.981 4.556 0.001 0.000 0.335 181 H C 0.674 175.995 175.328 -0.012 0.000 1.019 181 H CA -0.996 55.035 56.048 -0.029 0.000 1.213 181 H CB 1.543 31.291 29.762 -0.022 0.000 1.472 181 H HN 0.465 nan 8.280 nan 0.000 0.508 182 L N 3.013 124.274 121.223 0.063 0.000 2.081 182 L HA -0.219 4.121 4.340 0.001 0.000 0.212 182 L C 2.219 179.102 176.870 0.023 0.000 1.080 182 L CA 1.853 56.700 54.840 0.013 0.000 0.754 182 L CB -0.277 41.768 42.059 -0.023 0.000 0.893 182 L HN 0.720 nan 8.230 nan 0.000 0.433 183 K N -1.994 118.433 120.400 0.045 0.000 2.283 183 K HA -0.115 4.205 4.320 0.001 0.000 0.202 183 K C 1.503 178.123 176.600 0.034 0.000 1.048 183 K CA 1.439 57.742 56.287 0.027 0.000 0.948 183 K CB -0.285 32.227 32.500 0.020 0.000 0.742 183 K HN 0.332 nan 8.250 nan 0.000 0.458 184 N N 1.027 119.767 118.700 0.066 0.000 2.258 184 N HA -0.070 4.671 4.740 0.001 0.000 0.183 184 N C 1.671 177.236 175.510 0.091 0.000 1.029 184 N CA 1.810 54.902 53.050 0.069 0.000 0.857 184 N CB 0.187 38.727 38.487 0.088 0.000 1.008 184 N HN 0.441 nan 8.380 nan 0.000 0.433 185 S N -1.881 113.895 115.700 0.127 0.000 2.540 185 S HA 0.378 4.848 4.470 0.001 0.000 0.222 185 S C 1.245 175.901 174.600 0.093 0.000 1.008 185 S CA 0.448 58.752 58.200 0.172 0.000 0.939 185 S CB 0.984 64.360 63.200 0.294 0.000 0.865 185 S HN 0.400 nan 8.310 nan 0.000 0.499 186 G N 0.212 108.991 108.800 -0.035 0.000 2.141 186 G HA2 -0.222 3.738 3.960 0.001 0.000 0.242 186 G HA3 -0.222 3.738 3.960 0.001 0.000 0.242 186 G C -0.267 174.308 174.900 -0.542 0.000 0.982 186 G CA 0.260 45.203 45.100 -0.260 0.000 0.662 186 G HN 0.568 nan 8.290 nan 0.000 0.527 187 Y N -0.699 119.582 120.300 -0.031 0.000 2.545 187 Y HA 0.708 5.259 4.550 0.001 0.000 0.348 187 Y C 0.043 175.876 175.900 -0.112 0.000 1.002 187 Y CA -1.058 56.998 58.100 -0.074 0.000 1.039 187 Y CB 2.291 40.702 38.460 -0.082 0.000 1.271 187 Y HN 0.153 nan 8.280 nan 0.000 0.467 188 E N 0.784 120.989 120.200 0.008 0.000 2.308 188 E HA 0.691 5.042 4.350 0.001 0.000 0.275 188 E C -0.687 175.825 176.600 -0.146 0.000 0.890 188 E CA -0.227 56.119 56.400 -0.089 0.000 0.754 188 E CB 1.971 31.631 29.700 -0.066 0.000 1.207 188 E HN 0.941 nan 8.360 nan 0.000 0.426 189 G N 3.587 112.249 108.800 -0.230 0.000 2.484 189 G HA2 0.064 4.024 3.960 0.001 0.000 0.685 189 G HA3 0.064 4.024 3.960 0.001 0.000 0.685 189 G C -3.024 171.658 174.900 -0.363 0.000 1.294 189 G CA -0.508 44.464 45.100 -0.215 0.000 0.879 189 G HN 0.498 nan 8.290 nan 0.000 0.646 190 P HA 0.280 nan 4.420 nan 0.000 0.279 190 P C 0.414 177.650 177.300 -0.106 0.000 1.252 190 P CA -0.554 62.451 63.100 -0.159 0.000 0.811 190 P CB 1.003 32.713 31.700 0.017 0.000 1.035 191 W N 0.859 122.144 121.300 -0.024 0.000 2.863 191 W HA 0.189 4.850 4.660 0.001 0.000 0.258 191 W C 0.970 177.350 176.519 -0.231 0.000 1.298 191 W CA 0.647 57.996 57.345 0.007 0.000 1.451 191 W CB 0.449 29.949 29.460 0.067 0.000 1.107 191 W HN 0.510 nan 8.180 nan 0.000 0.641 192 G N -1.493 107.192 108.800 -0.192 0.000 2.650 192 G HA2 0.424 4.384 3.960 0.001 0.000 0.310 192 G HA3 0.424 4.384 3.960 0.001 0.000 0.310 192 G C -0.120 174.515 174.900 -0.441 0.000 1.270 192 G CA 0.113 44.743 45.100 -0.783 0.000 0.810 192 G HN -0.141 nan 8.290 nan 0.000 0.493 193 A N -1.191 121.466 122.820 -0.271 0.000 2.035 193 A HA 0.647 4.967 4.320 0.001 0.000 0.208 193 A C 1.675 179.273 177.584 0.024 0.000 1.206 193 A CA 1.563 53.617 52.037 0.028 0.000 0.773 193 A CB -0.114 18.979 19.000 0.155 0.000 0.878 193 A HN 1.805 nan 8.150 nan 0.000 0.469 194 A N 0.870 123.686 122.820 -0.006 0.000 3.118 194 A HA 0.282 4.603 4.320 0.001 0.000 0.256 194 A C 0.522 178.115 177.584 0.016 0.000 1.667 194 A CA -0.196 51.852 52.037 0.017 0.000 1.338 194 A CB -1.377 17.634 19.000 0.017 0.000 1.127 194 A HN 0.625 nan 8.150 nan 0.000 0.634 195 N N 1.047 119.767 118.700 0.033 0.000 2.334 195 N HA -0.198 4.542 4.740 0.001 0.000 0.187 195 N C 0.562 176.102 175.510 0.050 0.000 1.016 195 N CA 1.339 54.417 53.050 0.047 0.000 0.879 195 N CB -0.010 38.513 38.487 0.060 0.000 0.965 195 N HN 0.793 nan 8.380 nan 0.000 0.438 196 N N -0.651 118.083 118.700 0.056 0.000 2.365 196 N HA 0.172 4.912 4.740 0.001 0.000 0.257 196 N C -1.424 174.130 175.510 0.074 0.000 1.287 196 N CA -0.354 52.736 53.050 0.066 0.000 0.882 196 N CB -0.199 38.335 38.487 0.079 0.000 1.250 196 N HN -0.006 nan 8.380 nan 0.000 0.507 197 C N 0.443 119.784 119.300 0.067 0.000 2.408 197 C HA 0.484 4.944 4.460 0.001 0.000 0.321 197 C C -0.482 174.569 174.990 0.102 0.000 1.245 197 C CA -1.117 57.961 59.018 0.099 0.000 1.523 197 C CB -0.222 27.572 27.740 0.090 0.000 2.178 197 C HN 0.486 nan 8.230 nan 0.000 0.488 198 F N 4.164 124.122 119.950 0.012 0.000 2.404 198 F HA 0.486 5.013 4.527 0.001 0.000 0.359 198 F C 0.957 176.871 175.800 0.189 0.000 1.134 198 F CA 0.503 58.490 58.000 -0.022 0.000 1.160 198 F CB 0.440 39.316 39.000 -0.206 0.000 1.186 198 F HN 0.795 nan 8.300 nan 0.000 0.526 199 T N 1.025 115.619 114.554 0.066 0.000 2.716 199 T HA 0.256 4.606 4.350 0.001 0.000 0.286 199 T C 0.239 175.061 174.700 0.204 0.000 1.052 199 T CA -0.835 61.426 62.100 0.268 0.000 1.024 199 T CB 1.266 70.207 68.868 0.121 0.000 1.349 199 T HN 0.427 nan 8.240 nan 0.000 0.525 200 N N -0.461 118.359 118.700 0.200 0.000 2.322 200 N HA 0.044 4.784 4.740 0.001 0.000 0.216 200 N C 0.907 176.426 175.510 0.016 0.000 1.144 200 N CA -0.077 53.022 53.050 0.082 0.000 0.830 200 N CB -0.114 38.471 38.487 0.163 0.000 1.034 200 N HN 0.844 nan 8.380 nan 0.000 0.484 201 E N 0.125 120.300 120.200 -0.041 0.000 2.130 201 E HA -0.241 4.110 4.350 0.001 0.000 0.196 201 E C 1.054 177.601 176.600 -0.089 0.000 0.998 201 E CA 0.861 57.229 56.400 -0.053 0.000 0.806 201 E CB -0.186 29.471 29.700 -0.070 0.000 0.738 201 E HN 0.402 nan 8.360 nan 0.000 0.459 202 F N 0.412 120.125 119.950 -0.394 0.000 2.095 202 F HA -0.279 4.249 4.527 0.001 0.000 0.298 202 F C 1.645 177.186 175.800 -0.432 0.000 1.104 202 F CA 1.881 59.582 58.000 -0.498 0.000 1.232 202 F CB -0.580 37.898 39.000 -0.870 0.000 0.987 202 F HN 0.088 nan 8.300 nan 0.000 0.475 203 Y N -0.041 120.156 120.300 -0.171 0.000 2.242 203 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 203 Y C 2.389 178.201 175.900 -0.148 0.000 1.137 203 Y CA 1.267 59.239 58.100 -0.214 0.000 1.181 203 Y CB -0.790 37.604 38.460 -0.109 0.000 0.989 203 Y HN 0.068 nan 8.280 nan 0.000 0.527 204 L N -0.152 121.100 121.223 0.048 0.000 2.017 204 L HA -0.243 4.097 4.340 0.001 0.000 0.208 204 L C 2.034 178.931 176.870 0.046 0.000 1.073 204 L CA 1.226 56.091 54.840 0.043 0.000 0.745 204 L CB -0.519 41.564 42.059 0.040 0.000 0.894 204 L HN 0.252 nan 8.230 nan 0.000 0.432 205 N N -0.132 118.592 118.700 0.040 0.000 2.084 205 N HA -0.169 4.571 4.740 0.001 0.000 0.190 205 N C 1.738 177.459 175.510 0.352 0.000 1.030 205 N CA 0.976 54.135 53.050 0.181 0.000 0.849 205 N CB -0.466 38.148 38.487 0.212 0.000 1.012 205 N HN 0.077 nan 8.380 nan 0.000 0.423 206 L N 0.520 121.806 121.223 0.106 0.000 2.042 206 L HA -0.079 4.262 4.340 0.001 0.000 0.210 206 L C 1.836 178.817 176.870 0.184 0.000 1.076 206 L CA 1.337 56.199 54.840 0.037 0.000 0.749 206 L CB -0.752 41.030 42.059 -0.461 0.000 0.893 206 L HN 0.114 nan 8.230 nan 0.000 0.432 207 L N -1.320 119.948 121.223 0.075 0.000 2.162 207 L HA -0.046 4.294 4.340 0.001 0.000 0.205 207 L C 2.046 178.962 176.870 0.076 0.000 1.086 207 L CA 1.549 56.421 54.840 0.054 0.000 0.778 207 L CB -0.750 41.319 42.059 0.017 0.000 0.928 207 L HN 0.395 nan 8.230 nan 0.000 0.446 208 N N -1.751 116.995 118.700 0.077 0.000 2.415 208 N HA 0.002 4.742 4.740 0.001 0.000 0.174 208 N C 0.135 175.627 175.510 -0.029 0.000 1.048 208 N CA -0.168 52.899 53.050 0.028 0.000 0.895 208 N CB 0.494 38.996 38.487 0.025 0.000 1.036 208 N HN 0.194 nan 8.380 nan 0.000 0.449 209 E N 1.384 121.543 120.200 -0.068 0.000 2.374 209 E HA 0.100 4.451 4.350 0.001 0.000 0.260 209 E C -0.741 175.557 176.600 -0.502 0.000 1.101 209 E CA 0.258 56.423 56.400 -0.392 0.000 0.907 209 E CB 0.685 29.899 29.700 -0.809 0.000 1.014 209 E HN 0.099 nan 8.360 nan 0.000 0.427 210 D N 1.329 121.427 120.400 -0.502 0.000 2.274 210 D HA 0.208 4.848 4.640 0.001 0.000 0.239 210 D C -0.658 175.422 176.300 -0.367 0.000 1.104 210 D CA -0.191 53.647 54.000 -0.271 0.000 0.840 210 D CB 0.533 41.254 40.800 -0.131 0.000 1.100 210 D HN 0.178 nan 8.370 nan 0.000 0.477 211 W N 1.921 123.317 121.300 0.159 0.000 2.520 211 W HA 0.354 5.014 4.660 0.001 0.000 0.323 211 W C 0.589 177.284 176.519 0.293 0.000 1.062 211 W CA -0.980 56.502 57.345 0.227 0.000 1.215 211 W CB 1.567 31.188 29.460 0.269 0.000 1.340 211 W HN 0.038 nan 8.180 nan 0.000 0.516 212 K N 3.410 124.092 120.400 0.470 0.000 2.292 212 K HA 0.464 4.785 4.320 0.001 0.000 0.257 212 K C -1.064 175.555 176.600 0.033 0.000 0.940 212 K CA -0.706 55.730 56.287 0.248 0.000 0.811 212 K CB 1.280 33.841 32.500 0.103 0.000 1.120 212 K HN 0.623 nan 8.250 nan 0.000 0.428 213 L N 5.570 126.584 121.223 -0.350 0.000 2.369 213 L HA 0.204 4.544 4.340 0.001 0.000 0.279 213 L C -0.424 176.195 176.870 -0.419 0.000 1.108 213 L CA 0.474 54.790 54.840 -0.873 0.000 0.852 213 L CB 0.275 41.634 42.059 -1.166 0.000 1.169 213 L HN 0.863 nan 8.230 nan 0.000 0.452 214 E N 4.238 124.238 120.200 -0.333 0.000 2.430 214 E HA 0.416 4.766 4.350 0.001 0.000 0.279 214 E C -1.559 174.945 176.600 -0.159 0.000 1.003 214 E CA -1.170 55.115 56.400 -0.193 0.000 0.801 214 E CB 1.715 31.346 29.700 -0.114 0.000 1.313 214 E HN 0.289 nan 8.360 nan 0.000 0.459 215 K N 1.153 121.481 120.400 -0.121 0.000 2.218 215 K HA 0.203 4.524 4.320 0.001 0.000 0.276 215 K C -0.208 176.339 176.600 -0.089 0.000 1.022 215 K CA -0.424 55.800 56.287 -0.105 0.000 0.946 215 K CB 0.567 33.012 32.500 -0.092 0.000 1.000 215 K HN 0.534 nan 8.250 nan 0.000 0.468 216 N N 0.286 118.927 118.700 -0.098 0.000 2.604 216 N HA 0.102 4.843 4.740 0.001 0.000 0.297 216 N C 0.018 175.472 175.510 -0.093 0.000 1.266 216 N CA -0.552 52.444 53.050 -0.089 0.000 0.961 216 N CB 0.335 38.764 38.487 -0.096 0.000 1.166 216 N HN 0.287 nan 8.380 nan 0.000 0.601 217 D N -1.073 119.278 120.400 -0.083 0.000 2.351 217 D HA 0.000 4.641 4.640 0.001 0.000 0.216 217 D C 0.761 177.010 176.300 -0.086 0.000 0.968 217 D CA 0.881 54.837 54.000 -0.074 0.000 0.899 217 D CB -0.286 40.479 40.800 -0.058 0.000 0.907 217 D HN 0.670 nan 8.370 nan 0.000 0.514 218 A N 0.167 122.914 122.820 -0.120 0.000 2.345 218 A HA 0.128 4.448 4.320 0.001 0.000 0.225 218 A C 0.984 178.484 177.584 -0.139 0.000 1.243 218 A CA 0.133 52.090 52.037 -0.134 0.000 0.875 218 A CB -0.183 18.708 19.000 -0.182 0.000 0.929 218 A HN 0.126 nan 8.150 nan 0.000 0.502 219 N N -0.571 118.054 118.700 -0.125 0.000 2.850 219 N HA -0.139 4.601 4.740 0.001 0.000 0.249 219 N C -0.894 174.537 175.510 -0.132 0.000 1.060 219 N CA 1.009 53.993 53.050 -0.109 0.000 0.825 219 N CB -1.733 36.704 38.487 -0.084 0.000 1.132 219 N HN 0.541 nan 8.380 nan 0.000 0.564 220 N N 0.985 119.567 118.700 -0.196 0.000 2.492 220 N HA 0.226 4.967 4.740 0.001 0.000 0.289 220 N C -0.537 174.893 175.510 -0.134 0.000 1.133 220 N CA -0.135 52.787 53.050 -0.214 0.000 0.961 220 N CB 0.800 38.977 38.487 -0.517 0.000 1.186 220 N HN 0.253 nan 8.380 nan 0.000 0.493 221 E N 0.945 121.110 120.200 -0.058 0.000 2.266 221 E HA 0.216 4.566 4.350 0.001 0.000 0.277 221 E C -0.286 176.312 176.600 -0.004 0.000 1.018 221 E CA -0.487 55.859 56.400 -0.091 0.000 0.840 221 E CB 1.367 30.967 29.700 -0.166 0.000 1.082 221 E HN 0.495 nan 8.360 nan 0.000 0.395 222 Q N 1.350 121.093 119.800 -0.094 0.000 2.501 222 Q HA 0.426 4.766 4.340 0.001 0.000 0.288 222 Q C -1.385 174.478 176.000 -0.229 0.000 1.051 222 Q CA -1.079 54.695 55.803 -0.048 0.000 0.788 222 Q CB 1.103 29.924 28.738 0.139 0.000 1.469 222 Q HN 0.394 nan 8.270 nan 0.000 0.416 223 W N 1.177 122.427 121.300 -0.083 0.000 2.351 223 W HA 0.446 5.107 4.660 0.001 0.000 0.311 223 W C -0.718 175.922 176.519 0.202 0.000 1.168 223 W CA 0.156 57.465 57.345 -0.059 0.000 1.200 223 W CB 1.118 30.360 29.460 -0.363 0.000 1.221 223 W HN 0.452 nan 8.180 nan 0.000 0.519 224 D N 1.180 121.883 120.400 0.505 0.000 2.457 224 D HA 0.404 5.045 4.640 0.001 0.000 0.240 224 D C -0.370 176.141 176.300 0.351 0.000 1.041 224 D CA -0.525 53.737 54.000 0.436 0.000 0.861 224 D CB 1.932 42.828 40.800 0.160 0.000 1.394 224 D HN 0.235 nan 8.370 nan 0.000 0.473 225 S N -0.336 115.402 115.700 0.062 0.000 2.664 225 S HA 0.305 4.776 4.470 0.001 0.000 0.304 225 S C 1.028 175.485 174.600 -0.238 0.000 1.099 225 S CA -0.750 57.240 58.200 -0.349 0.000 1.003 225 S CB 2.123 64.835 63.200 -0.814 0.000 1.092 225 S HN 0.476 nan 8.310 nan 0.000 0.525 226 K N 0.211 120.458 120.400 -0.255 0.000 2.280 226 K HA -0.036 4.285 4.320 0.001 0.000 0.202 226 K C 1.657 178.107 176.600 -0.250 0.000 1.047 226 K CA 1.554 57.723 56.287 -0.197 0.000 0.942 226 K CB -0.491 31.909 32.500 -0.167 0.000 0.739 226 K HN 0.412 nan 8.250 nan 0.000 0.457 227 S N -0.085 115.381 115.700 -0.390 0.000 2.561 227 S HA 0.101 4.571 4.470 0.001 0.000 0.225 227 S C 1.112 175.334 174.600 -0.630 0.000 0.977 227 S CA 0.792 58.655 58.200 -0.561 0.000 0.926 227 S CB -0.373 62.324 63.200 -0.838 0.000 0.769 227 S HN 0.761 nan 8.310 nan 0.000 0.533 228 G N -0.229 108.328 108.800 -0.405 0.000 2.141 228 G HA2 -0.221 3.740 3.960 0.001 0.000 0.231 228 G HA3 -0.221 3.740 3.960 0.001 0.000 0.231 228 G C -0.024 174.857 174.900 -0.032 0.000 0.984 228 G CA 0.039 45.016 45.100 -0.205 0.000 0.660 228 G HN 0.579 nan 8.290 nan 0.000 0.525 229 Y N -0.528 119.800 120.300 0.046 0.000 2.432 229 Y HA 0.718 5.268 4.550 0.001 0.000 0.322 229 Y C 0.684 176.770 175.900 0.310 0.000 1.246 229 Y CA -0.950 57.244 58.100 0.157 0.000 1.268 229 Y CB 1.321 39.932 38.460 0.252 0.000 1.276 229 Y HN 0.342 nan 8.280 nan 0.000 0.499 230 M N 0.817 120.666 119.600 0.415 0.000 2.664 230 M HA 0.694 5.174 4.480 0.001 0.000 0.279 230 M C -1.729 174.574 176.300 0.004 0.000 1.275 230 M CA -0.940 54.517 55.300 0.262 0.000 0.829 230 M CB 2.187 34.791 32.600 0.007 0.000 1.727 230 M HN 0.352 nan 8.290 nan 0.000 0.459 231 M N 2.095 121.639 119.600 -0.094 0.000 2.378 231 M HA 0.557 5.037 4.480 0.001 0.000 0.289 231 M C -1.402 174.940 176.300 0.070 0.000 1.136 231 M CA -0.427 54.834 55.300 -0.066 0.000 0.917 231 M CB 2.217 34.547 32.600 -0.451 0.000 1.669 231 M HN 0.908 nan 8.290 nan 0.000 0.461 232 L N 3.316 124.623 121.223 0.141 0.000 2.466 232 L HA 0.229 4.570 4.340 0.001 0.000 0.257 232 L C -1.292 175.691 176.870 0.188 0.000 1.189 232 L CA -1.402 53.446 54.840 0.013 0.000 0.813 232 L CB 0.156 42.185 42.059 -0.050 0.000 1.118 232 L HN 0.438 nan 8.230 nan 0.000 0.471 233 P HA -0.159 nan 4.420 nan 0.000 0.216 233 P C 1.458 178.916 177.300 0.263 0.000 1.150 233 P CA 1.497 64.796 63.100 0.331 0.000 0.837 233 P CB 0.007 31.844 31.700 0.229 0.000 0.786 234 T N -3.696 110.971 114.554 0.189 0.000 2.867 234 T HA -0.139 4.212 4.350 0.001 0.000 0.268 234 T C 1.441 176.260 174.700 0.199 0.000 1.057 234 T CA 1.302 63.525 62.100 0.206 0.000 1.136 234 T CB -0.974 68.017 68.868 0.206 0.000 0.874 234 T HN 0.046 nan 8.240 nan 0.000 0.466 235 D N 0.342 120.881 120.400 0.231 0.000 2.097 235 D HA -0.050 4.590 4.640 0.001 0.000 0.197 235 D C 1.706 178.035 176.300 0.047 0.000 0.984 235 D CA 1.049 55.202 54.000 0.255 0.000 0.826 235 D CB -0.506 40.544 40.800 0.416 0.000 0.973 235 D HN 0.494 nan 8.370 nan 0.000 0.460 236 Y N 1.703 121.911 120.300 -0.154 0.000 2.352 236 Y HA -0.208 4.342 4.550 0.001 0.000 0.292 236 Y C 2.403 178.161 175.900 -0.237 0.000 1.136 236 Y CA 1.468 59.319 58.100 -0.415 0.000 1.227 236 Y CB 0.010 37.972 38.460 -0.831 0.000 0.991 236 Y HN -0.053 nan 8.280 nan 0.000 0.545 237 S N -0.399 115.322 115.700 0.034 0.000 2.469 237 S HA -0.164 4.307 4.470 0.001 0.000 0.238 237 S C 1.724 176.368 174.600 0.073 0.000 0.998 237 S CA 1.125 59.376 58.200 0.085 0.000 0.957 237 S CB -0.854 62.473 63.200 0.212 0.000 0.764 237 S HN 0.561 nan 8.310 nan 0.000 0.514 238 L N 0.961 122.170 121.223 -0.023 0.000 2.376 238 L HA 0.145 4.485 4.340 0.001 0.000 0.219 238 L C 2.164 179.008 176.870 -0.043 0.000 1.133 238 L CA 1.078 55.910 54.840 -0.013 0.000 0.816 238 L CB -0.583 41.417 42.059 -0.097 0.000 0.933 238 L HN 0.563 nan 8.230 nan 0.000 0.449 239 I N -5.326 115.099 120.570 -0.241 0.000 4.082 239 I HA 0.049 4.219 4.170 0.001 0.000 0.337 239 I C 1.798 177.763 176.117 -0.253 0.000 1.352 239 I CA 0.098 61.232 61.300 -0.275 0.000 1.097 239 I CB 0.098 37.847 38.000 -0.418 0.000 1.048 239 I HN 0.096 nan 8.210 nan 0.000 0.393 240 Q N 1.307 120.981 119.800 -0.209 0.000 2.250 240 Q HA 0.066 4.407 4.340 0.001 0.000 0.200 240 Q C 0.491 176.481 176.000 -0.017 0.000 0.941 240 Q CA 0.553 56.296 55.803 -0.099 0.000 0.872 240 Q CB 0.309 29.034 28.738 -0.021 0.000 0.965 240 Q HN 0.503 nan 8.270 nan 0.000 0.480 241 D N 1.222 121.640 120.400 0.030 0.000 2.295 241 D HA 0.036 4.676 4.640 0.001 0.000 0.248 241 D C -1.716 174.575 176.300 -0.014 0.000 1.154 241 D CA -2.051 51.955 54.000 0.009 0.000 0.857 241 D CB 1.685 42.489 40.800 0.007 0.000 1.117 241 D HN -0.077 nan 8.370 nan 0.000 0.468 242 P HA -0.173 nan 4.420 nan 0.000 0.215 242 P C 1.009 178.282 177.300 -0.044 0.000 1.153 242 P CA 1.213 64.290 63.100 -0.040 0.000 0.853 242 P CB 0.495 32.172 31.700 -0.039 0.000 0.788 243 K N -0.891 119.456 120.400 -0.089 0.000 2.057 243 K HA -0.135 4.185 4.320 0.001 0.000 0.207 243 K C 2.545 179.145 176.600 -0.000 0.000 1.049 243 K CA 1.403 57.636 56.287 -0.090 0.000 0.931 243 K CB -0.582 31.816 32.500 -0.170 0.000 0.714 243 K HN 0.271 nan 8.250 nan 0.000 0.440 244 Y N 0.383 120.664 120.300 -0.031 0.000 2.200 244 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 244 Y C 2.316 178.177 175.900 -0.064 0.000 1.137 244 Y CA -0.038 58.042 58.100 -0.033 0.000 1.163 244 Y CB -0.022 38.435 38.460 -0.005 0.000 0.988 244 Y HN 0.028 nan 8.280 nan 0.000 0.518 245 L N -0.283 120.996 121.223 0.094 0.000 2.042 245 L HA -0.252 4.089 4.340 0.001 0.000 0.210 245 L C 2.568 179.414 176.870 -0.040 0.000 1.076 245 L CA 1.960 56.798 54.840 -0.003 0.000 0.749 245 L CB -1.026 41.012 42.059 -0.034 0.000 0.893 245 L HN 0.086 nan 8.230 nan 0.000 0.432 246 S N -0.749 114.926 115.700 -0.041 0.000 2.370 246 S HA -0.180 4.291 4.470 0.001 0.000 0.226 246 S C 1.981 176.497 174.600 -0.140 0.000 1.033 246 S CA 1.824 59.979 58.200 -0.075 0.000 1.011 246 S CB -0.452 62.712 63.200 -0.060 0.000 0.852 246 S HN 0.534 nan 8.310 nan 0.000 0.457 247 I N 0.665 121.142 120.570 -0.155 0.000 2.353 247 I HA -0.069 4.101 4.170 0.001 0.000 0.248 247 I C 2.252 178.064 176.117 -0.508 0.000 1.119 247 I CA 0.585 61.669 61.300 -0.361 0.000 1.417 247 I CB -0.397 37.438 38.000 -0.276 0.000 1.078 247 I HN 0.157 nan 8.210 nan 0.000 0.421 248 V N 1.253 121.029 119.914 -0.229 0.000 2.332 248 V HA -0.312 3.808 4.120 0.001 0.000 0.248 248 V C 2.466 178.461 176.094 -0.165 0.000 1.055 248 V CA 1.925 64.154 62.300 -0.119 0.000 1.038 248 V CB -0.686 31.159 31.823 0.037 0.000 0.651 248 V HN 0.397 nan 8.190 nan 0.000 0.450 249 K N -0.422 119.892 120.400 -0.143 0.000 2.097 249 K HA -0.225 4.095 4.320 0.001 0.000 0.206 249 K C 2.232 178.751 176.600 -0.135 0.000 1.049 249 K CA 1.626 57.850 56.287 -0.104 0.000 0.933 249 K CB -0.164 32.287 32.500 -0.081 0.000 0.717 249 K HN 0.536 nan 8.250 nan 0.000 0.442 250 E N 0.156 120.216 120.200 -0.233 0.000 2.051 250 E HA -0.189 4.161 4.350 0.001 0.000 0.192 250 E C 1.693 178.214 176.600 -0.131 0.000 0.991 250 E CA 1.319 57.587 56.400 -0.221 0.000 0.799 250 E CB -0.014 29.472 29.700 -0.356 0.000 0.748 250 E HN 0.443 nan 8.360 nan 0.000 0.449 251 Y N -0.575 119.557 120.300 -0.280 0.000 2.314 251 Y HA -0.058 4.493 4.550 0.001 0.000 0.293 251 Y C 2.370 178.111 175.900 -0.265 0.000 1.129 251 Y CA 0.017 57.873 58.100 -0.407 0.000 1.201 251 Y CB 0.039 37.793 38.460 -1.177 0.000 0.999 251 Y HN 0.162 nan 8.280 nan 0.000 0.541 252 A N 0.573 123.373 122.820 -0.034 0.000 1.969 252 A HA -0.245 4.075 4.320 0.001 0.000 0.218 252 A C 1.767 179.370 177.584 0.032 0.000 1.169 252 A CA 2.052 54.122 52.037 0.054 0.000 0.635 252 A CB -0.726 18.308 19.000 0.057 0.000 0.810 252 A HN 0.527 nan 8.150 nan 0.000 0.445 253 N N -0.978 117.728 118.700 0.011 0.000 2.424 253 N HA -0.033 4.708 4.740 0.001 0.000 0.178 253 N C -0.576 174.948 175.510 0.023 0.000 1.060 253 N CA 0.794 53.850 53.050 0.011 0.000 0.901 253 N CB 0.269 38.752 38.487 -0.006 0.000 0.979 253 N HN 0.189 nan 8.380 nan 0.000 0.451 254 D N -0.036 120.395 120.400 0.051 0.000 2.364 254 D HA 0.060 4.700 4.640 0.001 0.000 0.251 254 D C 0.235 176.590 176.300 0.092 0.000 1.282 254 D CA -0.252 53.784 54.000 0.060 0.000 0.927 254 D CB 0.659 41.502 40.800 0.072 0.000 1.267 254 D HN 0.180 nan 8.370 nan 0.000 0.531 255 Q N 1.737 121.554 119.800 0.028 0.000 2.135 255 Q HA -0.176 4.164 4.340 0.001 0.000 0.204 255 Q C 0.438 176.344 176.000 -0.157 0.000 0.981 255 Q CA 1.643 57.438 55.803 -0.012 0.000 0.856 255 Q CB 0.392 29.027 28.738 -0.172 0.000 0.902 255 Q HN 0.367 nan 8.270 nan 0.000 0.425 256 D N 0.262 120.570 120.400 -0.154 0.000 2.144 256 D HA -0.167 4.474 4.640 0.001 0.000 0.199 256 D C 1.706 178.030 176.300 0.041 0.000 0.984 256 D CA 1.228 55.161 54.000 -0.111 0.000 0.834 256 D CB -0.156 40.611 40.800 -0.056 0.000 0.955 256 D HN 0.123 nan 8.370 nan 0.000 0.465 257 K N 0.644 121.098 120.400 0.090 0.000 2.026 257 K HA -0.131 4.189 4.320 0.001 0.000 0.208 257 K C 1.911 178.607 176.600 0.160 0.000 1.048 257 K CA 0.713 57.093 56.287 0.156 0.000 0.929 257 K CB -0.868 31.760 32.500 0.214 0.000 0.713 257 K HN 0.102 nan 8.250 nan 0.000 0.439 258 F N 0.459 120.380 119.950 -0.048 0.000 2.095 258 F HA -0.157 4.370 4.527 0.001 0.000 0.298 258 F C 1.637 177.455 175.800 0.030 0.000 1.104 258 F CA 1.385 59.113 58.000 -0.454 0.000 1.232 258 F CB -0.729 38.055 39.000 -0.360 0.000 0.987 258 F HN 0.010 nan 8.300 nan 0.000 0.475 259 F N 1.431 121.114 119.950 -0.445 0.000 2.095 259 F HA -0.163 4.365 4.527 0.001 0.000 0.298 259 F C 2.422 178.083 175.800 -0.232 0.000 1.104 259 F CA 1.699 59.438 58.000 -0.435 0.000 1.232 259 F CB -1.169 37.710 39.000 -0.203 0.000 0.987 259 F HN 0.007 nan 8.300 nan 0.000 0.475 260 K N -0.281 120.165 120.400 0.076 0.000 2.057 260 K HA -0.174 4.146 4.320 0.001 0.000 0.207 260 K C 1.664 178.270 176.600 0.010 0.000 1.049 260 K CA 1.649 57.959 56.287 0.039 0.000 0.931 260 K CB -0.347 32.187 32.500 0.056 0.000 0.714 260 K HN 0.171 nan 8.250 nan 0.000 0.440 261 D N 0.328 120.736 120.400 0.014 0.000 2.149 261 D HA -0.119 4.521 4.640 0.001 0.000 0.201 261 D C 1.603 177.898 176.300 -0.008 0.000 0.972 261 D CA 0.730 54.750 54.000 0.034 0.000 0.835 261 D CB -0.218 40.660 40.800 0.129 0.000 0.966 261 D HN 0.067 nan 8.370 nan 0.000 0.476 262 F N 1.146 120.957 119.950 -0.231 0.000 2.146 262 F HA -0.188 4.339 4.527 0.001 0.000 0.298 262 F C 2.521 178.228 175.800 -0.155 0.000 1.096 262 F CA 1.405 59.265 58.000 -0.233 0.000 1.275 262 F CB -0.266 38.433 39.000 -0.502 0.000 1.008 262 F HN -0.142 nan 8.300 nan 0.000 0.480 263 S N 0.143 115.811 115.700 -0.053 0.000 2.359 263 S HA -0.253 4.218 4.470 0.001 0.000 0.224 263 S C 2.131 176.676 174.600 -0.091 0.000 1.035 263 S CA 1.860 60.024 58.200 -0.060 0.000 1.018 263 S CB -0.393 62.783 63.200 -0.041 0.000 0.876 263 S HN 0.487 nan 8.310 nan 0.000 0.448 264 K N 0.695 121.047 120.400 -0.079 0.000 2.057 264 K HA 0.018 4.338 4.320 0.001 0.000 0.207 264 K C 2.447 178.989 176.600 -0.096 0.000 1.049 264 K CA 1.214 57.458 56.287 -0.072 0.000 0.931 264 K CB -0.400 32.074 32.500 -0.042 0.000 0.714 264 K HN 0.455 nan 8.250 nan 0.000 0.440 265 A N 0.757 123.497 122.820 -0.132 0.000 1.930 265 A HA -0.127 4.193 4.320 0.001 0.000 0.217 265 A C 1.961 179.453 177.584 -0.154 0.000 1.175 265 A CA 0.946 52.902 52.037 -0.135 0.000 0.627 265 A CB -0.607 18.305 19.000 -0.147 0.000 0.815 265 A HN 0.338 nan 8.150 nan 0.000 0.443 266 F N 0.419 120.052 119.950 -0.529 0.000 2.113 266 F HA -0.129 4.398 4.527 0.001 0.000 0.297 266 F C 2.355 178.031 175.800 -0.207 0.000 1.103 266 F CA 1.757 59.458 58.000 -0.498 0.000 1.248 266 F CB 0.008 38.490 39.000 -0.864 0.000 0.999 266 F HN 0.417 nan 8.300 nan 0.000 0.475 267 E N 0.758 120.891 120.200 -0.111 0.000 2.085 267 E HA -0.318 4.032 4.350 0.001 0.000 0.194 267 E C 2.230 178.737 176.600 -0.154 0.000 0.994 267 E CA 1.546 57.862 56.400 -0.140 0.000 0.801 267 E CB -0.231 29.416 29.700 -0.088 0.000 0.743 267 E HN 0.419 nan 8.360 nan 0.000 0.453 268 K N 0.287 120.615 120.400 -0.121 0.000 2.032 268 K HA -0.205 4.115 4.320 0.001 0.000 0.209 268 K C 2.321 178.853 176.600 -0.113 0.000 1.048 268 K CA 1.409 57.636 56.287 -0.101 0.000 0.927 268 K CB -0.276 32.188 32.500 -0.060 0.000 0.712 268 K HN 0.194 nan 8.250 nan 0.000 0.441 269 L N 1.487 122.659 121.223 -0.086 0.000 2.012 269 L HA -0.158 4.182 4.340 0.001 0.000 0.210 269 L C 1.887 178.698 176.870 -0.099 0.000 1.073 269 L CA 1.686 56.511 54.840 -0.025 0.000 0.748 269 L CB -0.329 41.768 42.059 0.063 0.000 0.891 269 L HN 0.259 nan 8.230 nan 0.000 0.431 270 L N -1.033 120.070 121.223 -0.200 0.000 2.376 270 L HA -0.096 4.244 4.340 0.001 0.000 0.219 270 L C 1.818 178.616 176.870 -0.120 0.000 1.133 270 L CA 0.855 55.595 54.840 -0.166 0.000 0.816 270 L CB -0.453 41.469 42.059 -0.228 0.000 0.933 270 L HN 0.412 nan 8.230 nan 0.000 0.449 271 E N -1.186 118.930 120.200 -0.141 0.000 2.489 271 E HA 0.068 4.419 4.350 0.001 0.000 0.204 271 E C 0.034 176.487 176.600 -0.245 0.000 1.006 271 E CA -0.400 55.947 56.400 -0.088 0.000 0.936 271 E CB 0.414 30.130 29.700 0.027 0.000 1.002 271 E HN 0.315 nan 8.360 nan 0.000 0.488 272 N N 0.913 119.350 118.700 -0.438 0.000 2.356 272 N HA -0.032 4.709 4.740 0.001 0.000 0.252 272 N C 0.996 175.797 175.510 -1.182 0.000 1.241 272 N CA 1.491 53.956 53.050 -0.975 0.000 0.861 272 N CB 1.022 38.721 38.487 -1.313 0.000 1.075 272 N HN 0.360 nan 8.380 nan 0.000 0.461 273 G N 1.430 109.581 108.800 -1.083 0.000 2.176 273 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 273 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 273 G C 0.131 174.898 174.900 -0.221 0.000 0.979 273 G CA -0.102 44.748 45.100 -0.416 0.000 0.641 273 G HN 0.552 nan 8.290 nan 0.000 0.530 274 I N 1.917 122.292 120.570 -0.325 0.000 2.359 274 I HA 0.380 4.550 4.170 0.001 0.000 0.294 274 I C 0.109 175.943 176.117 -0.471 0.000 0.987 274 I CA -0.497 60.540 61.300 -0.439 0.000 1.225 274 I CB 1.755 39.398 38.000 -0.595 0.000 1.366 274 I HN -0.028 nan 8.210 nan 0.000 0.466 275 T N 6.530 120.815 114.554 -0.450 0.000 2.733 275 T HA 0.426 4.777 4.350 0.001 0.000 0.294 275 T C -0.401 174.067 174.700 -0.387 0.000 0.956 275 T CA -0.215 61.708 62.100 -0.295 0.000 0.987 275 T CB 0.033 68.794 68.868 -0.179 0.000 0.920 275 T HN 0.125 nan 8.240 nan 0.000 0.470 276 F N 4.269 124.171 119.950 -0.081 0.000 2.405 276 F HA 0.376 4.903 4.527 0.001 0.000 0.355 276 F C -1.668 174.092 175.800 -0.067 0.000 1.121 276 F CA -2.430 55.519 58.000 -0.086 0.000 1.112 276 F CB 0.584 39.510 39.000 -0.124 0.000 1.126 276 F HN 0.359 nan 8.300 nan 0.000 0.481 277 P HA 0.037 nan 4.420 nan 0.000 0.267 277 P C 0.386 177.716 177.300 0.051 0.000 1.200 277 P CA -0.204 62.928 63.100 0.053 0.000 0.772 277 P CB 0.730 32.455 31.700 0.042 0.000 0.855 278 K N 1.421 121.835 120.400 0.024 0.000 2.280 278 K HA -0.132 4.189 4.320 0.001 0.000 0.202 278 K C 0.977 177.575 176.600 -0.003 0.000 1.047 278 K CA 1.468 57.759 56.287 0.007 0.000 0.942 278 K CB -0.168 32.332 32.500 0.001 0.000 0.739 278 K HN 0.632 nan 8.250 nan 0.000 0.457 279 D N 0.181 120.583 120.400 0.005 0.000 2.339 279 D HA 0.021 4.661 4.640 0.001 0.000 0.217 279 D C 0.450 176.748 176.300 -0.003 0.000 1.050 279 D CA -0.097 53.902 54.000 -0.001 0.000 0.856 279 D CB -0.071 40.734 40.800 0.007 0.000 0.922 279 D HN -0.041 nan 8.370 nan 0.000 0.518 280 A N 2.350 125.171 122.820 0.003 0.000 2.507 280 A HA 0.316 4.637 4.320 0.001 0.000 0.235 280 A C -1.749 175.789 177.584 -0.076 0.000 1.070 280 A CA -0.731 51.301 52.037 -0.009 0.000 0.768 280 A CB -0.390 18.634 19.000 0.040 0.000 1.011 280 A HN 0.139 nan 8.150 nan 0.000 0.502 281 P HA 0.167 nan 4.420 nan 0.000 0.272 281 P C 0.045 177.180 177.300 -0.276 0.000 1.230 281 P CA -0.133 62.885 63.100 -0.137 0.000 0.788 281 P CB 0.454 32.107 31.700 -0.077 0.000 0.949 282 S N 1.402 116.962 115.700 -0.234 0.000 2.593 282 S HA 0.310 4.780 4.470 0.001 0.000 0.269 282 S C -2.084 172.252 174.600 -0.441 0.000 1.334 282 S CA -1.099 56.928 58.200 -0.289 0.000 1.015 282 S CB -0.864 62.226 63.200 -0.184 0.000 0.912 282 S HN 0.376 nan 8.310 nan 0.000 0.541 283 P HA 0.100 nan 4.420 nan 0.000 0.266 283 P C -0.821 176.285 177.300 -0.323 0.000 1.193 283 P CA 0.080 62.880 63.100 -0.499 0.000 0.770 283 P CB 0.073 31.554 31.700 -0.365 0.000 0.836 284 F N 1.390 121.225 119.950 -0.192 0.000 2.375 284 F HA 0.422 4.950 4.527 0.001 0.000 0.333 284 F C 1.141 176.716 175.800 -0.374 0.000 1.104 284 F CA -0.930 56.919 58.000 -0.253 0.000 1.149 284 F CB 0.913 39.735 39.000 -0.296 0.000 1.190 284 F HN 0.025 nan 8.300 nan 0.000 0.533 285 I N 3.637 124.129 120.570 -0.130 0.000 2.420 285 I HA 0.220 4.391 4.170 0.001 0.000 0.282 285 I C -0.803 175.227 176.117 -0.144 0.000 1.019 285 I CA -0.438 60.774 61.300 -0.147 0.000 1.130 285 I CB 0.815 38.774 38.000 -0.068 0.000 1.262 285 I HN 0.420 nan 8.210 nan 0.000 0.454 286 F N 5.083 125.073 119.950 0.066 0.000 2.418 286 F HA 0.269 4.797 4.527 0.001 0.000 0.341 286 F C 0.950 176.553 175.800 -0.327 0.000 1.120 286 F CA -0.447 57.411 58.000 -0.236 0.000 1.232 286 F CB 0.572 39.129 39.000 -0.738 0.000 1.175 286 F HN 0.264 nan 8.300 nan 0.000 0.569 287 K N 1.402 121.743 120.400 -0.099 0.000 2.298 287 K HA 0.230 4.550 4.320 0.001 0.000 0.280 287 K C 0.269 176.768 176.600 -0.168 0.000 1.032 287 K CA -0.558 55.682 56.287 -0.078 0.000 0.958 287 K CB 0.783 33.283 32.500 0.001 0.000 0.978 287 K HN 0.725 nan 8.250 nan 0.000 0.472 288 T N -0.618 113.939 114.554 0.004 0.000 2.766 288 T HA 0.120 4.470 4.350 0.001 0.000 0.295 288 T C 1.561 176.351 174.700 0.150 0.000 1.024 288 T CA -0.617 61.579 62.100 0.160 0.000 1.018 288 T CB 0.469 69.430 68.868 0.155 0.000 1.002 288 T HN 0.465 nan 8.240 nan 0.000 0.532 289 L N 0.101 121.445 121.223 0.202 0.000 2.046 289 L HA -0.074 4.266 4.340 0.001 0.000 0.208 289 L C 3.089 180.014 176.870 0.091 0.000 1.077 289 L CA 1.932 56.851 54.840 0.133 0.000 0.747 289 L CB -0.691 41.437 42.059 0.114 0.000 0.896 289 L HN 0.914 nan 8.230 nan 0.000 0.432 290 E N 0.715 120.968 120.200 0.090 0.000 2.070 290 E HA -0.283 4.067 4.350 0.001 0.000 0.197 290 E C 1.875 178.511 176.600 0.060 0.000 1.004 290 E CA 1.698 58.140 56.400 0.070 0.000 0.805 290 E CB 0.009 29.751 29.700 0.070 0.000 0.744 290 E HN 0.510 nan 8.360 nan 0.000 0.451 291 E N -0.254 119.983 120.200 0.061 0.000 2.401 291 E HA -0.166 4.184 4.350 0.001 0.000 0.199 291 E C 1.544 178.170 176.600 0.043 0.000 1.023 291 E CA 0.589 57.018 56.400 0.048 0.000 0.859 291 E CB 0.071 29.797 29.700 0.043 0.000 0.780 291 E HN 0.396 nan 8.360 nan 0.000 0.523 292 Q N -0.575 119.254 119.800 0.048 0.000 2.280 292 Q HA 0.139 4.479 4.340 0.001 0.000 0.201 292 Q C 0.464 176.488 176.000 0.041 0.000 0.890 292 Q CA 0.240 56.069 55.803 0.043 0.000 0.947 292 Q CB 1.145 29.912 28.738 0.047 0.000 1.081 292 Q HN 0.299 nan 8.270 nan 0.000 0.502 293 G N 1.181 110.005 108.800 0.041 0.000 2.248 293 G HA2 -0.237 3.723 3.960 0.001 0.000 0.263 293 G HA3 -0.237 3.723 3.960 0.001 0.000 0.263 293 G C -0.316 174.607 174.900 0.038 0.000 1.082 293 G CA 0.005 45.127 45.100 0.037 0.000 0.863 293 G HN 0.219 nan 8.290 nan 0.000 0.495 294 L N 0.000 121.250 121.223 0.045 0.000 2.949 294 L HA 0.000 4.340 4.340 0.001 0.000 0.249 294 L CA 0.000 54.867 54.840 0.046 0.000 0.813 294 L CB 0.000 42.090 42.059 0.051 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502