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 1ccp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPLVHVASVE KGRSYEDFQK VYNAIALKLR EDDEYDNYIG YGPVLVRLAW DATA SEQUENCE HISGTWDKHD NTGGSYGGTY RFKKEFNDPS NAGLQNGFKF LEPIHKEFPW DATA SEQUENCE ISSGDLFSLG GVTAVQEMQG PKIPWRCGRV DTPEDTTPDN GRLPDADKDA DATA SEQUENCE GYVRTFFQRL NMNDREVVAL MGAHALGKTH LKNSGYEGPW GAANNVFTNE DATA SEQUENCE FYLNLLNEDW KLEKNDANNE QWDSKSGYMM LPTDYSLIQD PKYLSIVKEY DATA SEQUENCE ANDQDKFFKD FSKAFEKLLE NGITFPKDAP SPFIFKTLEE QGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.675 174.700 -0.041 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 P HA 0.561 nan 4.420 nan 0.000 0.275 3 P C -0.125 177.116 177.300 -0.098 0.000 1.227 3 P CA -0.529 62.536 63.100 -0.058 0.000 0.781 3 P CB 0.425 32.098 31.700 -0.046 0.000 0.906 4 L N 1.780 122.926 121.223 -0.127 0.000 2.489 4 L HA 0.066 4.407 4.340 0.002 0.000 0.285 4 L C 0.413 177.066 176.870 -0.362 0.000 1.259 4 L CA 0.325 55.016 54.840 -0.248 0.000 0.828 4 L CB -0.151 41.708 42.059 -0.334 0.000 1.094 4 L HN 0.202 nan 8.230 nan 0.000 0.524 5 V N 0.849 120.495 119.914 -0.446 0.000 2.588 5 V HA 0.376 4.497 4.120 0.002 0.000 0.304 5 V C -0.438 175.293 176.094 -0.604 0.000 1.042 5 V CA -0.757 61.300 62.300 -0.405 0.000 0.877 5 V CB 1.924 33.619 31.823 -0.213 0.000 0.996 5 V HN 0.614 nan 8.190 nan 0.000 0.425 6 H N 3.127 121.969 119.070 -0.380 0.000 2.792 6 H HA 0.472 5.029 4.556 0.002 0.000 0.298 6 H C -0.771 174.174 175.328 -0.639 0.000 1.042 6 H CA -0.378 55.187 56.048 -0.805 0.000 1.300 6 H CB 1.901 30.770 29.762 -1.487 0.000 1.431 6 H HN 0.401 nan 8.280 nan 0.000 0.496 7 V N 2.208 121.987 119.914 -0.224 0.000 2.509 7 V HA 0.374 4.495 4.120 0.002 0.000 0.284 7 V C 0.893 177.022 176.094 0.059 0.000 1.047 7 V CA -0.876 61.354 62.300 -0.116 0.000 0.952 7 V CB 1.310 33.103 31.823 -0.050 0.000 0.988 7 V HN 0.848 nan 8.190 nan 0.000 0.469 8 A N 3.687 126.462 122.820 -0.074 0.000 2.440 8 A HA 0.529 4.850 4.320 0.002 0.000 0.251 8 A C 0.403 178.052 177.584 0.108 0.000 1.089 8 A CA 0.076 52.142 52.037 0.048 0.000 0.779 8 A CB 0.471 19.422 19.000 -0.082 0.000 1.022 8 A HN 0.835 nan 8.150 nan 0.000 0.492 9 S N 2.465 118.241 115.700 0.127 0.000 2.774 9 S HA 0.432 4.903 4.470 0.002 0.000 0.297 9 S C -0.393 174.284 174.600 0.128 0.000 1.143 9 S CA -0.586 57.683 58.200 0.114 0.000 1.090 9 S CB 0.330 63.596 63.200 0.111 0.000 1.019 9 S HN 0.741 nan 8.310 nan 0.000 0.482 10 V N 4.735 124.733 119.914 0.140 0.000 2.720 10 V HA -0.005 4.116 4.120 0.002 0.000 0.307 10 V C 0.604 176.828 176.094 0.217 0.000 1.071 10 V CA 0.260 62.680 62.300 0.200 0.000 1.199 10 V CB -0.079 31.864 31.823 0.200 0.000 0.900 10 V HN 0.813 nan 8.190 nan 0.000 0.494 11 E N 3.540 123.932 120.200 0.320 0.000 2.480 11 E HA 0.044 4.395 4.350 0.002 0.000 0.258 11 E C 0.272 176.967 176.600 0.159 0.000 0.984 11 E CA 0.135 56.707 56.400 0.286 0.000 0.930 11 E CB 0.175 30.156 29.700 0.468 0.000 0.936 11 E HN 0.429 nan 8.360 nan 0.000 0.466 12 K N 2.131 122.593 120.400 0.104 0.000 2.437 12 K HA -0.035 4.286 4.320 0.002 0.000 0.277 12 K C 0.816 177.402 176.600 -0.023 0.000 1.073 12 K CA 1.008 57.323 56.287 0.046 0.000 1.105 12 K CB -0.217 32.308 32.500 0.042 0.000 0.881 12 K HN 0.825 nan 8.250 nan 0.000 0.475 13 G N 3.420 112.212 108.800 -0.012 0.000 2.155 13 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 13 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 13 G C -0.129 174.695 174.900 -0.127 0.000 0.983 13 G CA -0.014 45.052 45.100 -0.056 0.000 0.676 13 G HN 0.529 nan 8.290 nan 0.000 0.528 14 R N 0.420 120.841 120.500 -0.132 0.000 2.486 14 R HA 0.736 5.077 4.340 0.002 0.000 0.286 14 R C 0.649 176.961 176.300 0.021 0.000 0.999 14 R CA 0.332 56.265 56.100 -0.277 0.000 0.993 14 R CB 1.516 31.467 30.300 -0.580 0.000 1.084 14 R HN 0.633 nan 8.270 nan 0.000 0.487 15 S N 0.300 115.999 115.700 -0.003 0.000 2.841 15 S HA 0.197 4.668 4.470 0.002 0.000 0.318 15 S C 1.070 175.783 174.600 0.188 0.000 1.127 15 S CA -0.776 57.543 58.200 0.198 0.000 0.883 15 S CB 0.441 63.722 63.200 0.135 0.000 1.271 15 S HN 0.713 nan 8.310 nan 0.000 0.567 16 Y N 1.682 121.943 120.300 -0.064 0.000 2.040 16 Y HA -0.266 4.285 4.550 0.002 0.000 0.275 16 Y C 2.154 177.988 175.900 -0.110 0.000 1.171 16 Y CA 2.642 60.476 58.100 -0.444 0.000 1.123 16 Y CB -0.689 37.543 38.460 -0.380 0.000 0.963 16 Y HN 0.787 nan 8.280 nan 0.000 0.493 17 E N 0.687 120.688 120.200 -0.332 0.000 2.130 17 E HA -0.242 4.109 4.350 0.002 0.000 0.196 17 E C 1.798 178.247 176.600 -0.252 0.000 0.998 17 E CA 1.762 57.960 56.400 -0.336 0.000 0.806 17 E CB -0.359 29.262 29.700 -0.131 0.000 0.738 17 E HN 0.626 nan 8.360 nan 0.000 0.459 18 D N -0.253 120.017 120.400 -0.217 0.000 2.097 18 D HA -0.139 4.502 4.640 0.002 0.000 0.195 18 D C 1.843 178.035 176.300 -0.180 0.000 0.989 18 D CA 0.997 54.858 54.000 -0.233 0.000 0.827 18 D CB -0.297 40.161 40.800 -0.570 0.000 0.966 18 D HN 0.226 nan 8.370 nan 0.000 0.456 19 F N 0.908 120.854 119.950 -0.007 0.000 2.186 19 F HA -0.137 4.391 4.527 0.002 0.000 0.299 19 F C 2.700 178.244 175.800 -0.427 0.000 1.090 19 F CA 0.586 58.550 58.000 -0.061 0.000 1.307 19 F CB -0.217 38.921 39.000 0.230 0.000 1.019 19 F HN -0.127 nan 8.300 nan 0.000 0.489 20 Q N 1.158 120.802 119.800 -0.260 0.000 2.170 20 Q HA -0.188 4.154 4.340 0.002 0.000 0.203 20 Q C 1.755 177.596 176.000 -0.264 0.000 0.976 20 Q CA 1.704 57.291 55.803 -0.360 0.000 0.858 20 Q CB -0.182 28.295 28.738 -0.436 0.000 0.907 20 Q HN 0.287 nan 8.270 nan 0.000 0.433 21 K N -1.126 119.136 120.400 -0.230 0.000 2.103 21 K HA -0.035 4.286 4.320 0.002 0.000 0.204 21 K C 1.936 178.271 176.600 -0.442 0.000 1.052 21 K CA 1.186 57.375 56.287 -0.164 0.000 0.945 21 K CB 0.062 32.589 32.500 0.044 0.000 0.722 21 K HN 0.042 nan 8.250 nan 0.000 0.443 22 V N 0.703 120.185 119.914 -0.719 0.000 2.295 22 V HA -0.281 3.840 4.120 0.002 0.000 0.246 22 V C 2.011 177.764 176.094 -0.567 0.000 1.049 22 V CA 1.694 63.384 62.300 -1.017 0.000 1.024 22 V CB -0.604 30.682 31.823 -0.896 0.000 0.648 22 V HN 0.286 nan 8.190 nan 0.000 0.447 23 Y N 1.705 121.625 120.300 -0.634 0.000 2.081 23 Y HA -0.332 4.219 4.550 0.002 0.000 0.280 23 Y C 2.449 178.157 175.900 -0.321 0.000 1.163 23 Y CA 2.448 60.218 58.100 -0.551 0.000 1.135 23 Y CB -0.480 37.514 38.460 -0.778 0.000 0.970 23 Y HN 0.335 nan 8.280 nan 0.000 0.498 24 N N -0.101 118.648 118.700 0.083 0.000 2.166 24 N HA -0.206 4.535 4.740 0.002 0.000 0.186 24 N C 1.944 177.427 175.510 -0.043 0.000 1.019 24 N CA 0.722 53.820 53.050 0.079 0.000 0.856 24 N CB -0.315 38.207 38.487 0.059 0.000 0.993 24 N HN 0.496 nan 8.380 nan 0.000 0.426 25 A N 1.312 124.073 122.820 -0.098 0.000 1.898 25 A HA -0.077 4.244 4.320 0.002 0.000 0.216 25 A C 2.121 179.628 177.584 -0.128 0.000 1.181 25 A CA 0.918 52.918 52.037 -0.061 0.000 0.620 25 A CB -0.519 18.508 19.000 0.045 0.000 0.819 25 A HN 0.167 nan 8.150 nan 0.000 0.442 26 I N -0.245 120.204 120.570 -0.201 0.000 2.179 26 I HA -0.273 3.898 4.170 0.002 0.000 0.242 26 I C 2.971 179.043 176.117 -0.075 0.000 1.088 26 I CA 1.071 62.287 61.300 -0.141 0.000 1.357 26 I CB -0.322 37.542 38.000 -0.227 0.000 1.051 26 I HN 0.354 nan 8.210 nan 0.000 0.409 27 A N 0.791 123.491 122.820 -0.201 0.000 1.902 27 A HA -0.148 4.174 4.320 0.002 0.000 0.217 27 A C 2.284 179.854 177.584 -0.023 0.000 1.181 27 A CA 1.412 53.365 52.037 -0.140 0.000 0.623 27 A CB -0.798 18.095 19.000 -0.178 0.000 0.818 27 A HN 0.382 nan 8.150 nan 0.000 0.443 28 L N -0.928 120.281 121.223 -0.024 0.000 2.109 28 L HA -0.125 4.216 4.340 0.002 0.000 0.207 28 L C 2.588 179.458 176.870 -0.001 0.000 1.086 28 L CA 1.674 56.514 54.840 -0.001 0.000 0.760 28 L CB -0.299 41.757 42.059 -0.005 0.000 0.910 28 L HN 0.416 nan 8.230 nan 0.000 0.437 29 K N 0.462 120.838 120.400 -0.040 0.000 2.155 29 K HA -0.125 4.196 4.320 0.002 0.000 0.203 29 K C 2.145 178.837 176.600 0.154 0.000 1.052 29 K CA 0.843 57.079 56.287 -0.086 0.000 0.948 29 K CB 0.060 32.302 32.500 -0.429 0.000 0.728 29 K HN 0.226 nan 8.250 nan 0.000 0.448 30 L N 0.588 121.973 121.223 0.271 0.000 2.012 30 L HA -0.201 4.141 4.340 0.002 0.000 0.210 30 L C 2.793 179.774 176.870 0.185 0.000 1.073 30 L CA 1.410 56.413 54.840 0.273 0.000 0.748 30 L CB -0.415 41.716 42.059 0.119 0.000 0.891 30 L HN 0.253 nan 8.230 nan 0.000 0.431 31 R N 0.185 120.756 120.500 0.119 0.000 2.105 31 R HA -0.242 4.099 4.340 0.002 0.000 0.239 31 R C 2.192 178.556 176.300 0.106 0.000 1.135 31 R CA 2.054 58.213 56.100 0.099 0.000 0.967 31 R CB -0.087 30.254 30.300 0.069 0.000 0.861 31 R HN 0.477 nan 8.270 nan 0.000 0.442 32 E N -0.100 120.158 120.200 0.097 0.000 2.086 32 E HA -0.104 4.247 4.350 0.002 0.000 0.190 32 E C -0.135 176.535 176.600 0.117 0.000 0.975 32 E CA 0.819 57.269 56.400 0.084 0.000 0.813 32 E CB 0.171 29.893 29.700 0.036 0.000 0.768 32 E HN 0.170 nan 8.360 nan 0.000 0.457 33 D N 2.001 122.504 120.400 0.171 0.000 2.845 33 D HA -0.017 4.624 4.640 0.002 0.000 0.235 33 D C -0.140 176.329 176.300 0.281 0.000 1.158 33 D CA 0.124 54.271 54.000 0.245 0.000 0.990 33 D CB 0.452 41.457 40.800 0.341 0.000 1.094 33 D HN 0.309 nan 8.370 nan 0.000 0.486 34 D N -1.201 119.304 120.400 0.176 0.000 2.349 34 D HA -0.103 4.538 4.640 0.002 0.000 0.224 34 D C 0.990 177.270 176.300 -0.032 0.000 1.029 34 D CA 0.303 54.387 54.000 0.140 0.000 0.879 34 D CB 0.168 41.071 40.800 0.173 0.000 0.906 34 D HN 0.022 nan 8.370 nan 0.000 0.528 35 E N -0.839 119.259 120.200 -0.171 0.000 2.442 35 E HA 0.019 4.370 4.350 0.002 0.000 0.195 35 E C 0.076 176.350 176.600 -0.542 0.000 1.030 35 E CA -0.439 55.507 56.400 -0.756 0.000 0.869 35 E CB -0.793 28.607 29.700 -0.501 0.000 0.857 35 E HN 0.625 nan 8.360 nan 0.000 0.505 36 Y N 2.082 122.183 120.300 -0.331 0.000 2.811 36 Y HA 0.019 4.570 4.550 0.002 0.000 0.334 36 Y C 0.449 176.159 175.900 -0.316 0.000 1.247 36 Y CA 0.546 58.425 58.100 -0.368 0.000 1.526 36 Y CB 0.171 38.194 38.460 -0.729 0.000 1.284 36 Y HN 0.058 nan 8.280 nan 0.000 0.586 37 D N 5.174 124.919 120.400 -1.091 0.000 2.812 37 D HA -0.302 4.339 4.640 0.002 0.000 0.237 37 D C -0.486 175.635 176.300 -0.298 0.000 1.162 37 D CA 1.407 54.981 54.000 -0.711 0.000 0.740 37 D CB -1.270 39.079 40.800 -0.752 0.000 1.000 37 D HN 0.823 nan 8.370 nan 0.000 0.416 38 N N 0.550 119.123 118.700 -0.213 0.000 2.725 38 N HA -0.298 4.443 4.740 0.002 0.000 0.251 38 N C -0.050 175.549 175.510 0.148 0.000 1.031 38 N CA 1.392 54.453 53.050 0.019 0.000 0.720 38 N CB -1.273 37.247 38.487 0.056 0.000 0.930 38 N HN 0.672 nan 8.380 nan 0.000 0.543 39 Y N -3.688 116.593 120.300 -0.032 0.000 4.729 39 Y HA -0.295 4.256 4.550 0.002 0.000 0.239 39 Y C 1.605 177.516 175.900 0.019 0.000 1.043 39 Y CA 0.908 59.015 58.100 0.011 0.000 2.045 39 Y CB -2.077 36.394 38.460 0.019 0.000 1.599 39 Y HN 0.394 nan 8.280 nan 0.000 0.655 40 I N -0.355 120.237 120.570 0.037 0.000 2.406 40 I HA 0.133 4.304 4.170 0.002 0.000 0.249 40 I C 1.695 177.859 176.117 0.079 0.000 1.122 40 I CA 1.286 62.622 61.300 0.060 0.000 1.431 40 I CB -0.294 37.723 38.000 0.028 0.000 1.087 40 I HN 0.516 nan 8.210 nan 0.000 0.424 41 G N -0.339 108.502 108.800 0.068 0.000 2.661 41 G HA2 -0.266 3.695 3.960 0.002 0.000 0.685 41 G HA3 -0.266 3.695 3.960 0.002 0.000 0.685 41 G C -0.361 174.617 174.900 0.131 0.000 1.298 41 G CA -0.451 44.727 45.100 0.130 0.000 0.855 41 G HN 0.091 nan 8.290 nan 0.000 0.560 42 Y N 1.605 121.892 120.300 -0.023 0.000 2.490 42 Y HA 0.246 4.797 4.550 0.002 0.000 0.281 42 Y C 2.769 178.503 175.900 -0.275 0.000 1.174 42 Y CA 1.475 59.393 58.100 -0.302 0.000 1.295 42 Y CB 0.056 37.973 38.460 -0.906 0.000 1.062 42 Y HN 0.841 nan 8.280 nan 0.000 0.522 43 G N 1.830 110.615 108.800 -0.025 0.000 2.599 43 G HA2 -0.288 3.673 3.960 0.002 0.000 0.219 43 G HA3 -0.288 3.673 3.960 0.002 0.000 0.219 43 G C -0.556 174.342 174.900 -0.003 0.000 1.193 43 G CA 1.164 46.242 45.100 -0.036 0.000 0.778 43 G HN 0.278 nan 8.290 nan 0.000 0.589 44 P HA -0.053 nan 4.420 nan 0.000 0.215 44 P C 2.119 179.472 177.300 0.089 0.000 1.153 44 P CA 0.862 64.012 63.100 0.083 0.000 0.853 44 P CB -0.224 31.549 31.700 0.121 0.000 0.788 45 V N -0.538 119.424 119.914 0.080 0.000 2.490 45 V HA -0.192 3.929 4.120 0.002 0.000 0.250 45 V C 2.117 178.214 176.094 0.006 0.000 1.061 45 V CA 1.532 63.866 62.300 0.057 0.000 1.064 45 V CB -1.090 30.772 31.823 0.064 0.000 0.670 45 V HN -0.007 nan 8.190 nan 0.000 0.461 46 L N -0.971 120.231 121.223 -0.035 0.000 2.056 46 L HA -0.105 4.236 4.340 0.002 0.000 0.207 46 L C 2.493 179.401 176.870 0.063 0.000 1.078 46 L CA 1.289 56.104 54.840 -0.041 0.000 0.749 46 L CB -0.703 41.276 42.059 -0.134 0.000 0.901 46 L HN 0.222 nan 8.230 nan 0.000 0.433 47 V N 0.025 119.993 119.914 0.090 0.000 2.295 47 V HA -0.300 3.821 4.120 0.002 0.000 0.246 47 V C 2.680 178.950 176.094 0.293 0.000 1.049 47 V CA 1.915 64.330 62.300 0.192 0.000 1.024 47 V CB -0.684 31.197 31.823 0.097 0.000 0.648 47 V HN 0.455 nan 8.190 nan 0.000 0.447 48 R N -0.282 120.354 120.500 0.227 0.000 2.096 48 R HA -0.180 4.161 4.340 0.002 0.000 0.235 48 R C 2.283 178.673 176.300 0.150 0.000 1.127 48 R CA 1.736 58.018 56.100 0.305 0.000 0.968 48 R CB -0.338 30.064 30.300 0.170 0.000 0.861 48 R HN 0.460 nan 8.270 nan 0.000 0.440 49 L N 0.679 121.903 121.223 0.000 0.000 2.017 49 L HA -0.064 4.277 4.340 0.002 0.000 0.208 49 L C 2.231 179.067 176.870 -0.057 0.000 1.073 49 L CA 2.269 57.007 54.840 -0.171 0.000 0.745 49 L CB -0.786 41.141 42.059 -0.219 0.000 0.894 49 L HN 0.206 nan 8.230 nan 0.000 0.432 50 A N -0.413 122.482 122.820 0.124 0.000 2.019 50 A HA -0.241 4.080 4.320 0.002 0.000 0.219 50 A C 2.212 179.949 177.584 0.256 0.000 1.164 50 A CA 1.630 53.782 52.037 0.192 0.000 0.644 50 A CB -1.278 17.891 19.000 0.281 0.000 0.805 50 A HN 0.857 nan 8.150 nan 0.000 0.449 51 W N -0.399 121.039 121.300 0.230 0.000 2.443 51 W HA -0.094 4.567 4.660 0.002 0.000 0.296 51 W C 1.659 178.323 176.519 0.243 0.000 1.202 51 W CA 1.437 58.945 57.345 0.272 0.000 1.312 51 W CB -0.723 28.952 29.460 0.360 0.000 1.120 51 W HN 0.540 nan 8.180 nan 0.000 0.536 52 H N 1.448 120.175 119.070 -0.572 0.000 2.423 52 H HA -0.149 4.408 4.556 0.002 0.000 0.297 52 H C 2.187 177.291 175.328 -0.373 0.000 1.075 52 H CA 2.120 57.765 56.048 -0.672 0.000 1.342 52 H CB 0.119 29.599 29.762 -0.470 0.000 1.395 52 H HN 0.277 nan 8.280 nan 0.000 0.530 53 I N -1.412 119.082 120.570 -0.127 0.000 2.761 53 I HA -0.040 4.131 4.170 0.002 0.000 0.261 53 I C 1.923 178.050 176.117 0.017 0.000 1.198 53 I CA 0.981 62.257 61.300 -0.039 0.000 1.482 53 I CB -0.114 37.872 38.000 -0.023 0.000 1.100 53 I HN -0.113 nan 8.210 nan 0.000 0.445 54 S N 1.046 116.747 115.700 0.001 0.000 2.486 54 S HA 0.226 4.697 4.470 0.002 0.000 0.220 54 S C 1.934 176.569 174.600 0.059 0.000 1.011 54 S CA 0.614 58.839 58.200 0.042 0.000 0.921 54 S CB -0.274 62.969 63.200 0.071 0.000 0.785 54 S HN 0.674 nan 8.310 nan 0.000 0.517 55 G N 1.863 110.603 108.800 -0.099 0.000 2.848 55 G HA2 -0.062 3.899 3.960 0.002 0.000 0.208 55 G HA3 -0.062 3.899 3.960 0.002 0.000 0.208 55 G C 1.248 176.118 174.900 -0.050 0.000 1.152 55 G CA 1.100 46.114 45.100 -0.142 0.000 0.789 55 G HN 0.592 nan 8.290 nan 0.000 0.531 56 T N -3.665 110.885 114.554 -0.006 0.000 3.129 56 T HA 0.028 4.379 4.350 0.002 0.000 0.251 56 T C 0.765 175.534 174.700 0.114 0.000 1.117 56 T CA -0.762 61.359 62.100 0.036 0.000 1.034 56 T CB -0.081 68.817 68.868 0.050 0.000 0.968 56 T HN 0.210 nan 8.240 nan 0.000 0.526 57 W N 2.980 124.254 121.300 -0.042 0.000 2.193 57 W HA 0.382 5.043 4.660 0.002 0.000 0.338 57 W C -0.509 175.968 176.519 -0.070 0.000 1.310 57 W CA -0.254 57.071 57.345 -0.034 0.000 1.243 57 W CB 0.409 29.857 29.460 -0.020 0.000 1.165 57 W HN 0.028 nan 8.180 nan 0.000 0.566 58 D N 5.136 125.110 120.400 -0.711 0.000 2.440 58 D HA 0.062 4.703 4.640 0.002 0.000 0.252 58 D C 0.883 176.394 176.300 -1.315 0.000 1.180 58 D CA -0.422 53.124 54.000 -0.757 0.000 0.894 58 D CB 1.084 41.682 40.800 -0.336 0.000 1.111 58 D HN 0.593 nan 8.370 nan 0.000 0.544 59 K N 2.315 121.753 120.400 -1.603 0.000 2.520 59 K HA -0.158 4.163 4.320 0.002 0.000 0.197 59 K C 0.419 176.546 176.600 -0.789 0.000 1.043 59 K CA 1.182 56.586 56.287 -1.472 0.000 0.944 59 K CB -0.125 31.800 32.500 -0.960 0.000 0.770 59 K HN 0.408 nan 8.250 nan 0.000 0.480 60 H N 1.332 120.136 119.070 -0.444 0.000 2.384 60 H HA -0.025 4.532 4.556 0.002 0.000 0.300 60 H C 0.798 176.006 175.328 -0.200 0.000 1.057 60 H CA 1.471 57.369 56.048 -0.250 0.000 1.370 60 H CB 0.143 29.793 29.762 -0.186 0.000 1.417 60 H HN 0.589 nan 8.280 nan 0.000 0.527 61 D N -1.646 118.687 120.400 -0.112 0.000 2.535 61 D HA 0.041 4.682 4.640 0.002 0.000 0.229 61 D C 0.127 176.384 176.300 -0.072 0.000 1.238 61 D CA -0.312 53.647 54.000 -0.069 0.000 0.824 61 D CB -0.272 40.505 40.800 -0.039 0.000 1.045 61 D HN 0.073 nan 8.370 nan 0.000 0.500 62 N N 0.433 119.049 118.700 -0.140 0.000 2.708 62 N HA -0.182 4.559 4.740 0.002 0.000 0.251 62 N C -0.609 175.006 175.510 0.176 0.000 1.123 62 N CA 1.331 54.409 53.050 0.046 0.000 0.739 62 N CB -1.676 36.871 38.487 0.100 0.000 1.113 62 N HN 0.620 nan 8.380 nan 0.000 0.561 63 T N -3.157 111.422 114.554 0.043 0.000 2.874 63 T HA 0.652 5.003 4.350 0.002 0.000 0.281 63 T C 1.232 176.049 174.700 0.195 0.000 0.994 63 T CA 0.287 62.476 62.100 0.148 0.000 1.015 63 T CB 1.554 70.460 68.868 0.063 0.000 1.028 63 T HN 1.020 nan 8.240 nan 0.000 0.523 64 G N -0.071 108.859 108.800 0.217 0.000 2.645 64 G HA2 0.342 4.303 3.960 0.002 0.000 0.246 64 G HA3 0.342 4.303 3.960 0.002 0.000 0.246 64 G C 0.366 175.455 174.900 0.315 0.000 1.322 64 G CA 0.042 45.277 45.100 0.225 0.000 0.898 64 G HN 2.759 nan 8.290 nan 0.000 0.573 65 G N -2.915 106.043 108.800 0.263 0.000 2.710 65 G HA2 0.312 4.273 3.960 0.002 0.000 0.668 65 G HA3 0.312 4.273 3.960 0.002 0.000 0.668 65 G C 1.186 176.144 174.900 0.097 0.000 1.320 65 G CA 1.180 46.370 45.100 0.150 0.000 0.860 65 G HN 2.474 nan 8.290 nan 0.000 0.538 66 S N -1.313 114.416 115.700 0.049 0.000 2.461 66 S HA -0.057 4.414 4.470 0.002 0.000 0.228 66 S C 1.888 176.554 174.600 0.110 0.000 1.005 66 S CA 1.713 59.972 58.200 0.098 0.000 0.942 66 S CB -0.318 62.930 63.200 0.080 0.000 0.776 66 S HN 1.325 nan 8.310 nan 0.000 0.514 67 Y N 3.035 123.278 120.300 -0.096 0.000 2.030 67 Y HA -0.191 4.360 4.550 0.002 0.000 0.272 67 Y C 2.444 178.310 175.900 -0.057 0.000 1.185 67 Y CA 1.816 59.833 58.100 -0.139 0.000 1.120 67 Y CB -1.023 37.233 38.460 -0.340 0.000 0.955 67 Y HN 0.355 nan 8.280 nan 0.000 0.495 68 G N -1.731 107.113 108.800 0.072 0.000 2.650 68 G HA2 0.147 4.108 3.960 0.002 0.000 0.214 68 G HA3 0.147 4.108 3.960 0.002 0.000 0.214 68 G C 1.326 176.285 174.900 0.099 0.000 1.136 68 G CA 0.440 45.586 45.100 0.077 0.000 0.789 68 G HN 1.019 nan 8.290 nan 0.000 0.536 69 G N 0.218 109.104 108.800 0.144 0.000 2.225 69 G HA2 -0.335 3.626 3.960 0.002 0.000 0.267 69 G HA3 -0.335 3.626 3.960 0.002 0.000 0.267 69 G C 1.303 176.352 174.900 0.248 0.000 1.024 69 G CA 1.557 46.796 45.100 0.231 0.000 0.784 69 G HN 1.136 nan 8.290 nan 0.000 0.507 70 T N -3.112 111.603 114.554 0.269 0.000 2.929 70 T HA -0.228 4.123 4.350 0.002 0.000 0.271 70 T C 1.857 176.705 174.700 0.247 0.000 1.085 70 T CA 1.670 63.959 62.100 0.315 0.000 1.125 70 T CB -0.296 68.804 68.868 0.386 0.000 0.874 70 T HN 0.852 nan 8.240 nan 0.000 0.494 71 Y N 3.497 123.891 120.300 0.158 0.000 2.365 71 Y HA -0.254 4.297 4.550 0.002 0.000 0.287 71 Y C 2.514 178.437 175.900 0.038 0.000 1.162 71 Y CA 1.588 59.735 58.100 0.077 0.000 1.260 71 Y CB -0.319 38.082 38.460 -0.099 0.000 0.976 71 Y HN 0.327 nan 8.280 nan 0.000 0.548 72 R N -0.551 119.877 120.500 -0.119 0.000 2.189 72 R HA -0.080 4.261 4.340 0.002 0.000 0.223 72 R C -0.200 175.758 176.300 -0.570 0.000 1.092 72 R CA 0.573 56.439 56.100 -0.390 0.000 0.989 72 R CB -0.924 29.202 30.300 -0.290 0.000 0.876 72 R HN 0.257 nan 8.270 nan 0.000 0.457 73 F N 1.692 121.583 119.950 -0.098 0.000 2.384 73 F HA 0.285 4.813 4.527 0.002 0.000 0.338 73 F C 1.543 177.277 175.800 -0.109 0.000 1.103 73 F CA -0.971 56.974 58.000 -0.091 0.000 1.157 73 F CB 1.274 40.269 39.000 -0.010 0.000 1.167 73 F HN -0.267 nan 8.300 nan 0.000 0.529 74 K N 1.558 122.020 120.400 0.103 0.000 2.034 74 K HA -0.283 4.038 4.320 0.002 0.000 0.214 74 K C 2.046 178.715 176.600 0.116 0.000 1.051 74 K CA 2.010 58.335 56.287 0.063 0.000 0.931 74 K CB -0.146 32.380 32.500 0.042 0.000 0.715 74 K HN 0.570 nan 8.250 nan 0.000 0.446 75 K N 1.240 121.708 120.400 0.115 0.000 2.034 75 K HA -0.269 4.052 4.320 0.002 0.000 0.214 75 K C 2.097 178.766 176.600 0.115 0.000 1.051 75 K CA 2.193 58.539 56.287 0.099 0.000 0.931 75 K CB -0.072 32.478 32.500 0.084 0.000 0.715 75 K HN 0.177 nan 8.250 nan 0.000 0.446 76 E N -0.840 119.449 120.200 0.148 0.000 2.158 76 E HA -0.152 4.199 4.350 0.002 0.000 0.191 76 E C 1.813 178.505 176.600 0.152 0.000 0.982 76 E CA 0.594 57.093 56.400 0.164 0.000 0.823 76 E CB -0.132 29.700 29.700 0.220 0.000 0.766 76 E HN 0.405 nan 8.360 nan 0.000 0.468 77 F N 1.390 121.247 119.950 -0.156 0.000 2.186 77 F HA -0.042 4.486 4.527 0.002 0.000 0.299 77 F C 1.434 177.165 175.800 -0.116 0.000 1.090 77 F CA 1.073 58.840 58.000 -0.389 0.000 1.307 77 F CB 0.199 38.798 39.000 -0.668 0.000 1.019 77 F HN 0.004 nan 8.300 nan 0.000 0.489 78 N N 0.678 119.415 118.700 0.061 0.000 2.314 78 N HA -0.038 4.703 4.740 0.002 0.000 0.200 78 N C -0.533 174.991 175.510 0.025 0.000 1.135 78 N CA 0.169 53.234 53.050 0.026 0.000 0.835 78 N CB -0.615 37.922 38.487 0.084 0.000 0.989 78 N HN 0.254 nan 8.380 nan 0.000 0.478 79 D N 1.478 121.903 120.400 0.041 0.000 2.434 79 D HA 0.035 4.676 4.640 0.002 0.000 0.252 79 D C -1.417 174.911 176.300 0.047 0.000 1.185 79 D CA -1.693 52.342 54.000 0.058 0.000 0.886 79 D CB 1.459 42.309 40.800 0.084 0.000 1.148 79 D HN 0.028 nan 8.370 nan 0.000 0.483 80 P HA -0.137 nan 4.420 nan 0.000 0.216 80 P C 1.078 178.423 177.300 0.076 0.000 1.150 80 P CA 1.120 64.250 63.100 0.050 0.000 0.843 80 P CB 0.169 31.898 31.700 0.049 0.000 0.787 81 S N -1.062 114.695 115.700 0.094 0.000 2.507 81 S HA -0.064 4.407 4.470 0.002 0.000 0.235 81 S C 1.363 176.110 174.600 0.245 0.000 0.988 81 S CA 0.831 59.121 58.200 0.151 0.000 0.944 81 S CB -0.774 62.481 63.200 0.091 0.000 0.762 81 S HN 0.230 nan 8.310 nan 0.000 0.526 82 N N 1.361 120.152 118.700 0.150 0.000 2.280 82 N HA 0.284 5.025 4.740 0.002 0.000 0.192 82 N C 0.284 175.772 175.510 -0.035 0.000 1.109 82 N CA 0.037 53.137 53.050 0.084 0.000 0.855 82 N CB -0.010 38.544 38.487 0.112 0.000 0.974 82 N HN 0.346 nan 8.380 nan 0.000 0.482 83 A N 0.058 122.879 122.820 0.001 0.000 2.587 83 A HA 0.377 4.698 4.320 0.002 0.000 0.235 83 A C 1.517 179.075 177.584 -0.043 0.000 1.044 83 A CA 1.001 53.022 52.037 -0.027 0.000 0.754 83 A CB -0.374 18.635 19.000 0.015 0.000 0.968 83 A HN 0.476 nan 8.150 nan 0.000 0.509 84 G N 0.941 109.703 108.800 -0.064 0.000 2.217 84 G HA2 -0.260 3.701 3.960 0.002 0.000 0.246 84 G HA3 -0.260 3.701 3.960 0.002 0.000 0.246 84 G C 0.804 175.669 174.900 -0.059 0.000 0.990 84 G CA 0.486 45.549 45.100 -0.063 0.000 0.627 84 G HN 0.800 nan 8.290 nan 0.000 0.522 85 L N 1.570 122.729 121.223 -0.106 0.000 2.291 85 L HA -0.053 4.288 4.340 0.002 0.000 0.214 85 L C 3.148 180.035 176.870 0.029 0.000 1.120 85 L CA 1.530 56.303 54.840 -0.112 0.000 0.799 85 L CB -0.408 41.487 42.059 -0.273 0.000 0.925 85 L HN 0.528 nan 8.230 nan 0.000 0.446 86 Q N -0.176 119.617 119.800 -0.012 0.000 2.248 86 Q HA -0.221 4.120 4.340 0.002 0.000 0.208 86 Q C 1.286 177.456 176.000 0.284 0.000 0.984 86 Q CA 1.409 57.297 55.803 0.142 0.000 0.875 86 Q CB -0.796 27.978 28.738 0.061 0.000 0.910 86 Q HN 0.510 nan 8.270 nan 0.000 0.433 87 N N 1.201 120.009 118.700 0.180 0.000 2.188 87 N HA -0.064 4.677 4.740 0.002 0.000 0.184 87 N C 1.923 177.554 175.510 0.202 0.000 1.018 87 N CA 1.531 54.700 53.050 0.200 0.000 0.858 87 N CB -0.568 38.013 38.487 0.156 0.000 0.989 87 N HN 0.532 nan 8.380 nan 0.000 0.426 88 G N -0.322 108.568 108.800 0.150 0.000 2.421 88 G HA2 -0.173 3.788 3.960 0.002 0.000 0.217 88 G HA3 -0.173 3.788 3.960 0.002 0.000 0.217 88 G C 1.403 176.431 174.900 0.214 0.000 1.143 88 G CA -0.064 45.095 45.100 0.098 0.000 0.784 88 G HN 0.267 nan 8.290 nan 0.000 0.541 89 F N 1.918 121.975 119.950 0.178 0.000 2.051 89 F HA -0.084 4.445 4.527 0.002 0.000 0.296 89 F C 2.937 178.877 175.800 0.233 0.000 1.122 89 F CA 2.091 60.271 58.000 0.299 0.000 1.201 89 F CB -0.029 39.277 39.000 0.510 0.000 0.978 89 F HN 0.034 nan 8.300 nan 0.000 0.472 90 K N -0.045 120.509 120.400 0.256 0.000 2.211 90 K HA -0.213 4.108 4.320 0.002 0.000 0.204 90 K C 1.749 178.324 176.600 -0.040 0.000 1.047 90 K CA 1.403 57.739 56.287 0.081 0.000 0.935 90 K CB -1.373 31.228 32.500 0.169 0.000 0.728 90 K HN 0.568 nan 8.250 nan 0.000 0.452 91 F N 0.600 120.417 119.950 -0.222 0.000 2.206 91 F HA 0.103 4.631 4.527 0.001 0.000 0.298 91 F C 1.654 177.272 175.800 -0.303 0.000 1.090 91 F CA 1.211 58.960 58.000 -0.418 0.000 1.323 91 F CB -0.035 38.542 39.000 -0.704 0.000 1.028 91 F HN -0.042 nan 8.300 nan 0.000 0.492 92 L N -0.207 121.017 121.223 0.003 0.000 2.270 92 L HA -0.059 4.282 4.340 0.002 0.000 0.210 92 L C 2.252 178.994 176.870 -0.213 0.000 1.104 92 L CA 0.652 55.444 54.840 -0.079 0.000 0.804 92 L CB -0.655 41.437 42.059 0.055 0.000 0.937 92 L HN 0.122 nan 8.230 nan 0.000 0.450 93 E N 0.716 120.739 120.200 -0.295 0.000 2.035 93 E HA -0.250 4.101 4.350 0.002 0.000 0.204 93 E C -0.625 175.874 176.600 -0.169 0.000 1.025 93 E CA 2.013 58.253 56.400 -0.268 0.000 0.835 93 E CB -1.035 28.500 29.700 -0.276 0.000 0.764 93 E HN 0.383 nan 8.360 nan 0.000 0.457 94 P HA -0.195 nan 4.420 nan 0.000 0.217 94 P C 1.374 178.589 177.300 -0.142 0.000 1.148 94 P CA 1.449 64.444 63.100 -0.176 0.000 0.834 94 P CB -0.187 31.377 31.700 -0.228 0.000 0.783 95 I N -1.412 119.068 120.570 -0.151 0.000 2.406 95 I HA -0.189 3.982 4.170 0.002 0.000 0.249 95 I C 2.725 178.878 176.117 0.060 0.000 1.122 95 I CA 1.189 62.461 61.300 -0.048 0.000 1.431 95 I CB -1.040 36.878 38.000 -0.137 0.000 1.087 95 I HN 0.061 nan 8.210 nan 0.000 0.424 96 H N 1.264 120.249 119.070 -0.143 0.000 2.353 96 H HA -0.164 4.393 4.556 0.002 0.000 0.300 96 H C 2.476 177.710 175.328 -0.157 0.000 1.090 96 H CA 1.451 57.395 56.048 -0.172 0.000 1.327 96 H CB 0.350 29.991 29.762 -0.203 0.000 1.383 96 H HN -0.015 nan 8.280 nan 0.000 0.508 97 K N 0.294 120.672 120.400 -0.037 0.000 2.152 97 K HA -0.165 4.156 4.320 0.002 0.000 0.206 97 K C 1.953 178.462 176.600 -0.151 0.000 1.048 97 K CA 1.545 57.761 56.287 -0.119 0.000 0.933 97 K CB -0.212 32.217 32.500 -0.119 0.000 0.721 97 K HN 0.558 nan 8.250 nan 0.000 0.447 98 E N -1.595 118.507 120.200 -0.164 0.000 2.216 98 E HA -0.012 4.339 4.350 0.002 0.000 0.192 98 E C -0.418 175.821 176.600 -0.601 0.000 0.988 98 E CA 0.685 56.850 56.400 -0.392 0.000 0.834 98 E CB 0.233 29.648 29.700 -0.475 0.000 0.772 98 E HN 0.460 nan 8.360 nan 0.000 0.479 99 F N -0.164 119.651 119.950 -0.226 0.000 2.622 99 F HA 0.314 4.842 4.527 0.002 0.000 0.338 99 F C -2.095 173.357 175.800 -0.580 0.000 1.334 99 F CA -2.037 55.674 58.000 -0.483 0.000 1.179 99 F CB 1.594 40.198 39.000 -0.660 0.000 1.471 99 F HN -0.042 nan 8.300 nan 0.000 0.576 100 P HA -0.137 nan 4.420 nan 0.000 0.226 100 P C 1.510 178.755 177.300 -0.093 0.000 1.153 100 P CA 1.085 64.070 63.100 -0.193 0.000 0.777 100 P CB -0.111 31.508 31.700 -0.135 0.000 0.794 101 W N -0.913 120.428 121.300 0.069 0.000 2.800 101 W HA 0.209 4.870 4.660 0.002 0.000 0.249 101 W C 0.475 177.064 176.519 0.116 0.000 1.294 101 W CA -0.484 56.899 57.345 0.063 0.000 1.402 101 W CB -1.143 28.337 29.460 0.033 0.000 1.126 101 W HN -0.092 nan 8.180 nan 0.000 0.652 102 I N 3.919 124.314 120.570 -0.292 0.000 2.529 102 I HA 0.042 4.213 4.170 0.002 0.000 0.284 102 I C 1.158 177.340 176.117 0.109 0.000 1.082 102 I CA -0.105 61.121 61.300 -0.124 0.000 1.406 102 I CB 1.086 38.746 38.000 -0.566 0.000 1.405 102 I HN -0.099 nan 8.210 nan 0.000 0.548 103 S N 4.399 120.185 115.700 0.143 0.000 2.589 103 S HA 0.122 4.593 4.470 0.002 0.000 0.265 103 S C 1.051 175.583 174.600 -0.113 0.000 1.342 103 S CA -0.252 57.980 58.200 0.055 0.000 1.005 103 S CB 1.537 64.755 63.200 0.030 0.000 0.909 103 S HN 0.751 nan 8.310 nan 0.000 0.555 104 S N 2.021 117.617 115.700 -0.174 0.000 2.353 104 S HA -0.027 4.444 4.470 0.002 0.000 0.222 104 S C 2.168 176.371 174.600 -0.662 0.000 1.035 104 S CA 1.438 59.304 58.200 -0.557 0.000 1.025 104 S CB -1.335 61.651 63.200 -0.357 0.000 0.902 104 S HN 0.967 nan 8.310 nan 0.000 0.440 105 G N 1.558 110.221 108.800 -0.230 0.000 2.440 105 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 105 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 105 G C 1.039 175.969 174.900 0.049 0.000 1.154 105 G CA 1.205 46.298 45.100 -0.011 0.000 0.767 105 G HN 0.384 nan 8.290 nan 0.000 0.552 106 D N -0.099 120.332 120.400 0.053 0.000 2.117 106 D HA -0.082 4.559 4.640 0.002 0.000 0.197 106 D C 2.376 178.787 176.300 0.185 0.000 0.987 106 D CA 0.533 54.734 54.000 0.335 0.000 0.829 106 D CB -0.339 40.733 40.800 0.454 0.000 0.961 106 D HN 0.247 nan 8.370 nan 0.000 0.460 107 L N -0.182 120.942 121.223 -0.166 0.000 2.017 107 L HA -0.090 4.251 4.340 0.002 0.000 0.208 107 L C 2.163 178.975 176.870 -0.097 0.000 1.073 107 L CA 1.513 56.169 54.840 -0.307 0.000 0.745 107 L CB -0.732 40.921 42.059 -0.677 0.000 0.894 107 L HN 0.025 nan 8.230 nan 0.000 0.432 108 F N -0.352 119.592 119.950 -0.011 0.000 2.126 108 F HA -0.299 4.229 4.527 0.002 0.000 0.299 108 F C 2.736 178.560 175.800 0.039 0.000 1.096 108 F CA 1.094 59.112 58.000 0.030 0.000 1.255 108 F CB -0.639 38.407 39.000 0.076 0.000 0.997 108 F HN 0.364 nan 8.300 nan 0.000 0.479 109 S N 0.272 116.151 115.700 0.298 0.000 2.395 109 S HA -0.151 4.320 4.470 0.002 0.000 0.225 109 S C 1.771 176.445 174.600 0.124 0.000 1.027 109 S CA 0.729 59.085 58.200 0.259 0.000 0.965 109 S CB -0.765 62.663 63.200 0.381 0.000 0.812 109 S HN 0.309 nan 8.310 nan 0.000 0.482 110 L N 2.743 123.924 121.223 -0.069 0.000 2.141 110 L HA 0.255 4.597 4.340 0.002 0.000 0.209 110 L C 2.341 179.052 176.870 -0.266 0.000 1.094 110 L CA 1.651 56.193 54.840 -0.497 0.000 0.763 110 L CB -1.323 40.251 42.059 -0.807 0.000 0.908 110 L HN 0.375 nan 8.230 nan 0.000 0.437 111 G N -0.765 107.962 108.800 -0.121 0.000 2.446 111 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 111 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 111 G C 1.512 176.393 174.900 -0.032 0.000 1.168 111 G CA 0.642 45.694 45.100 -0.079 0.000 0.771 111 G HN 0.576 nan 8.290 nan 0.000 0.551 112 G N 0.422 109.274 108.800 0.086 0.000 2.459 112 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 112 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 112 G C 1.814 176.874 174.900 0.266 0.000 1.183 112 G CA 1.352 46.600 45.100 0.248 0.000 0.776 112 G HN 0.325 nan 8.290 nan 0.000 0.552 113 V N 1.109 121.163 119.914 0.233 0.000 2.287 113 V HA -0.220 3.901 4.120 0.002 0.000 0.248 113 V C 3.191 179.344 176.094 0.097 0.000 1.053 113 V CA 2.461 64.897 62.300 0.226 0.000 1.027 113 V CB -1.051 30.881 31.823 0.182 0.000 0.646 113 V HN 0.425 nan 8.190 nan 0.000 0.447 114 T N 0.345 114.851 114.554 -0.080 0.000 2.708 114 T HA -0.164 4.187 4.350 0.002 0.000 0.266 114 T C 2.086 176.662 174.700 -0.206 0.000 1.037 114 T CA 1.642 63.537 62.100 -0.341 0.000 1.146 114 T CB -0.502 67.943 68.868 -0.705 0.000 0.865 114 T HN 0.581 nan 8.240 nan 0.000 0.435 115 A N 1.175 123.912 122.820 -0.137 0.000 1.865 115 A HA -0.084 4.237 4.320 0.002 0.000 0.217 115 A C 2.620 180.149 177.584 -0.092 0.000 1.191 115 A CA 1.654 53.632 52.037 -0.099 0.000 0.623 115 A CB -1.213 17.745 19.000 -0.070 0.000 0.826 115 A HN 0.331 nan 8.150 nan 0.000 0.444 116 V N 0.184 120.026 119.914 -0.119 0.000 2.252 116 V HA -0.370 3.751 4.120 0.002 0.000 0.249 116 V C 2.713 178.647 176.094 -0.267 0.000 1.056 116 V CA 2.457 64.576 62.300 -0.300 0.000 1.022 116 V CB -1.031 30.519 31.823 -0.456 0.000 0.641 116 V HN 0.670 nan 8.190 nan 0.000 0.445 117 Q N -0.748 118.979 119.800 -0.120 0.000 2.119 117 Q HA -0.186 4.155 4.340 0.002 0.000 0.201 117 Q C 2.226 178.234 176.000 0.013 0.000 0.972 117 Q CA 1.237 57.020 55.803 -0.032 0.000 0.847 117 Q CB -0.202 28.624 28.738 0.146 0.000 0.903 117 Q HN 0.603 nan 8.270 nan 0.000 0.433 118 E N 0.248 120.454 120.200 0.009 0.000 2.347 118 E HA -0.036 4.315 4.350 0.002 0.000 0.196 118 E C 1.264 177.878 176.600 0.022 0.000 1.008 118 E CA 0.692 57.107 56.400 0.025 0.000 0.852 118 E CB 0.084 29.776 29.700 -0.013 0.000 0.783 118 E HN 0.432 nan 8.360 nan 0.000 0.505 119 M N 0.122 119.721 119.600 -0.001 0.000 2.571 119 M HA 0.044 4.525 4.480 0.002 0.000 0.235 119 M C -0.304 176.036 176.300 0.066 0.000 1.216 119 M CA 0.244 55.568 55.300 0.040 0.000 0.979 119 M CB 0.103 32.736 32.600 0.056 0.000 1.616 119 M HN -0.060 nan 8.290 nan 0.000 0.469 120 Q N -1.238 118.584 119.800 0.036 0.000 2.489 120 Q HA -0.143 4.198 4.340 0.002 0.000 0.259 120 Q C 0.479 176.481 176.000 0.003 0.000 0.934 120 Q CA 0.300 56.141 55.803 0.062 0.000 1.131 120 Q CB -2.269 26.545 28.738 0.127 0.000 1.472 120 Q HN 0.741 nan 8.270 nan 0.000 0.560 121 G N 1.059 109.705 108.800 -0.256 0.000 2.508 121 G HA2 0.512 4.473 3.960 0.002 0.000 0.278 121 G HA3 0.512 4.473 3.960 0.002 0.000 0.278 121 G C -2.115 172.338 174.900 -0.745 0.000 1.389 121 G CA -0.662 43.925 45.100 -0.855 0.000 1.050 121 G HN 0.059 nan 8.290 nan 0.000 0.522 122 P HA 0.258 nan 4.420 nan 0.000 0.276 122 P C -0.762 176.380 177.300 -0.263 0.000 1.261 122 P CA -0.598 62.211 63.100 -0.485 0.000 0.800 122 P CB 0.775 32.201 31.700 -0.456 0.000 1.066 123 K N 1.149 121.487 120.400 -0.104 0.000 2.322 123 K HA 0.328 4.649 4.320 0.002 0.000 0.283 123 K C 0.050 176.643 176.600 -0.010 0.000 1.042 123 K CA -0.282 55.988 56.287 -0.029 0.000 0.958 123 K CB 0.064 32.559 32.500 -0.008 0.000 0.984 123 K HN 0.394 nan 8.250 nan 0.000 0.473 124 I N 5.518 126.120 120.570 0.053 0.000 2.354 124 I HA 0.243 4.414 4.170 0.002 0.000 0.286 124 I C -2.255 173.931 176.117 0.115 0.000 1.007 124 I CA -2.841 58.522 61.300 0.105 0.000 1.167 124 I CB 1.024 39.161 38.000 0.228 0.000 1.320 124 I HN 0.127 nan 8.210 nan 0.000 0.458 125 P HA 0.037 nan 4.420 nan 0.000 0.268 125 P C -1.000 176.354 177.300 0.089 0.000 1.204 125 P CA 0.187 63.285 63.100 -0.003 0.000 0.768 125 P CB 0.531 32.181 31.700 -0.084 0.000 0.842 126 W N 4.290 125.509 121.300 -0.134 0.000 2.915 126 W HA 0.503 5.164 4.660 0.002 0.000 0.337 126 W C -0.886 175.493 176.519 -0.235 0.000 1.102 126 W CA -0.662 56.635 57.345 -0.079 0.000 1.224 126 W CB 1.758 31.328 29.460 0.184 0.000 1.416 126 W HN 0.206 nan 8.180 nan 0.000 0.503 127 R N 4.168 124.012 120.500 -1.092 0.000 2.599 127 R HA 0.565 4.906 4.340 0.002 0.000 0.295 127 R C -0.202 175.059 176.300 -1.732 0.000 0.963 127 R CA -0.724 54.626 56.100 -1.250 0.000 0.883 127 R CB 1.197 30.838 30.300 -1.099 0.000 1.171 127 R HN 0.663 nan 8.270 nan 0.000 0.450 128 C N -0.590 117.919 119.300 -1.317 0.000 2.396 128 C HA 0.907 5.368 4.460 0.002 0.000 0.359 128 C C 1.397 176.225 174.990 -0.270 0.000 1.307 128 C CA 0.476 58.973 59.018 -0.868 0.000 2.392 128 C CB 0.524 27.925 27.740 -0.564 0.000 2.245 128 C HN 1.041 nan 8.230 nan 0.000 0.615 129 G N 0.169 108.945 108.800 -0.040 0.000 2.260 129 G HA2 -0.106 3.855 3.960 0.002 0.000 0.179 129 G HA3 -0.106 3.855 3.960 0.002 0.000 0.179 129 G C 0.035 174.931 174.900 -0.006 0.000 1.002 129 G CA -0.341 44.792 45.100 0.055 0.000 0.677 129 G HN 0.920 nan 8.290 nan 0.000 0.486 130 R N 0.047 120.497 120.500 -0.083 0.000 2.590 130 R HA 0.490 4.831 4.340 0.002 0.000 0.274 130 R C -0.227 175.809 176.300 -0.440 0.000 1.061 130 R CA 0.188 56.084 56.100 -0.339 0.000 1.081 130 R CB 1.232 31.417 30.300 -0.191 0.000 0.984 130 R HN 0.086 nan 8.270 nan 0.000 0.448 131 V N 2.776 122.123 119.914 -0.946 0.000 2.588 131 V HA 0.097 4.218 4.120 0.002 0.000 0.304 131 V C -0.640 175.240 176.094 -0.356 0.000 1.042 131 V CA -1.002 61.020 62.300 -0.462 0.000 0.877 131 V CB 1.969 33.620 31.823 -0.285 0.000 0.996 131 V HN 0.691 nan 8.190 nan 0.000 0.425 132 D N 3.111 123.435 120.400 -0.126 0.000 2.488 132 D HA 0.339 4.980 4.640 0.002 0.000 0.238 132 D C 0.540 176.877 176.300 0.062 0.000 1.138 132 D CA 0.643 54.632 54.000 -0.019 0.000 0.873 132 D CB 0.896 41.706 40.800 0.017 0.000 1.183 132 D HN 0.809 nan 8.370 nan 0.000 0.458 133 T N -0.806 113.838 114.554 0.152 0.000 2.942 133 T HA 0.702 5.053 4.350 0.002 0.000 0.289 133 T C -2.741 172.140 174.700 0.300 0.000 1.044 133 T CA -2.173 60.057 62.100 0.216 0.000 1.023 133 T CB 1.831 70.849 68.868 0.251 0.000 1.123 133 T HN -0.035 nan 8.240 nan 0.000 0.512 134 P HA 0.186 nan 4.420 nan 0.000 0.270 134 P C 0.629 177.847 177.300 -0.137 0.000 1.223 134 P CA -0.247 62.908 63.100 0.091 0.000 0.785 134 P CB 0.471 32.188 31.700 0.028 0.000 0.923 135 E N 1.102 120.882 120.200 -0.700 0.000 2.396 135 E HA -0.237 4.114 4.350 0.002 0.000 0.200 135 E C 0.876 177.111 176.600 -0.607 0.000 1.023 135 E CA 1.101 56.543 56.400 -1.596 0.000 0.857 135 E CB -0.072 28.762 29.700 -1.443 0.000 0.775 135 E HN 0.446 nan 8.360 nan 0.000 0.525 136 D N -0.627 119.600 120.400 -0.288 0.000 2.340 136 D HA -0.087 4.555 4.640 0.002 0.000 0.220 136 D C 1.409 177.686 176.300 -0.039 0.000 1.039 136 D CA 1.020 54.941 54.000 -0.131 0.000 0.866 136 D CB -0.107 40.640 40.800 -0.088 0.000 0.913 136 D HN 0.158 nan 8.370 nan 0.000 0.523 137 T N -3.004 111.552 114.554 0.002 0.000 3.086 137 T HA 0.083 4.434 4.350 0.002 0.000 0.250 137 T C 0.682 175.454 174.700 0.122 0.000 1.074 137 T CA -0.312 61.844 62.100 0.092 0.000 0.988 137 T CB -0.673 68.291 68.868 0.160 0.000 0.988 137 T HN -0.104 nan 8.240 nan 0.000 0.530 138 T N 5.580 120.192 114.554 0.097 0.000 2.817 138 T HA 0.279 4.630 4.350 0.002 0.000 0.295 138 T C -2.439 172.326 174.700 0.108 0.000 0.958 138 T CA -0.879 61.313 62.100 0.154 0.000 1.157 138 T CB 0.602 69.564 68.868 0.158 0.000 0.898 138 T HN 0.277 nan 8.240 nan 0.000 0.536 139 P HA 0.186 nan 4.420 nan 0.000 0.271 139 P C -0.132 177.214 177.300 0.077 0.000 1.218 139 P CA -0.472 62.682 63.100 0.091 0.000 0.780 139 P CB 0.597 32.355 31.700 0.095 0.000 0.901 140 D N 1.640 122.074 120.400 0.057 0.000 2.382 140 D HA 0.065 4.706 4.640 0.002 0.000 0.240 140 D C 0.435 176.768 176.300 0.054 0.000 1.146 140 D CA 0.299 54.329 54.000 0.050 0.000 0.897 140 D CB 0.389 41.212 40.800 0.037 0.000 1.197 140 D HN 0.277 nan 8.370 nan 0.000 0.432 141 N N -0.132 118.601 118.700 0.055 0.000 2.381 141 N HA 0.264 5.005 4.740 0.002 0.000 0.241 141 N C 1.217 176.759 175.510 0.052 0.000 1.279 141 N CA 0.622 53.705 53.050 0.055 0.000 0.896 141 N CB 0.619 39.138 38.487 0.054 0.000 1.118 141 N HN 0.642 nan 8.380 nan 0.000 0.438 142 G N 0.025 108.858 108.800 0.055 0.000 2.148 142 G HA2 -0.254 3.707 3.960 0.002 0.000 0.203 142 G HA3 -0.254 3.707 3.960 0.002 0.000 0.203 142 G C 0.738 175.690 174.900 0.087 0.000 0.993 142 G CA -0.095 45.047 45.100 0.069 0.000 0.661 142 G HN 0.576 nan 8.290 nan 0.000 0.518 143 R N -0.748 119.794 120.500 0.071 0.000 2.312 143 R HA 0.378 4.719 4.340 0.002 0.000 0.205 143 R C 1.019 177.422 176.300 0.172 0.000 0.904 143 R CA -0.056 56.102 56.100 0.097 0.000 1.052 143 R CB 0.355 30.680 30.300 0.041 0.000 1.014 143 R HN 0.392 nan 8.270 nan 0.000 0.503 144 L N 2.973 124.234 121.223 0.064 0.000 2.375 144 L HA 0.323 4.664 4.340 0.002 0.000 0.271 144 L C -1.884 174.972 176.870 -0.024 0.000 1.107 144 L CA -2.163 52.647 54.840 -0.049 0.000 0.806 144 L CB 0.663 42.533 42.059 -0.315 0.000 1.146 144 L HN -0.137 nan 8.230 nan 0.000 0.447 145 P HA 0.121 nan 4.420 nan 0.000 0.274 145 P C -1.319 175.975 177.300 -0.010 0.000 1.231 145 P CA -0.505 62.377 63.100 -0.362 0.000 0.790 145 P CB 0.929 31.997 31.700 -1.053 0.000 0.951 146 D N 0.601 121.048 120.400 0.078 0.000 2.329 146 D HA 0.255 4.896 4.640 0.002 0.000 0.246 146 D C 0.998 177.297 176.300 -0.002 0.000 1.111 146 D CA -0.341 53.655 54.000 -0.007 0.000 0.941 146 D CB 1.267 41.978 40.800 -0.148 0.000 1.169 146 D HN 0.356 nan 8.370 nan 0.000 0.441 147 A N 0.980 123.820 122.820 0.032 0.000 2.147 147 A HA -0.053 4.268 4.320 0.002 0.000 0.211 147 A C 0.764 178.358 177.584 0.017 0.000 1.160 147 A CA 0.191 52.227 52.037 -0.001 0.000 0.781 147 A CB 0.038 18.930 19.000 -0.180 0.000 0.842 147 A HN 0.501 nan 8.150 nan 0.000 0.475 148 D N 0.089 120.514 120.400 0.041 0.000 3.060 148 D HA 0.200 4.841 4.640 0.002 0.000 0.245 148 D C 0.040 176.335 176.300 -0.008 0.000 1.274 148 D CA -0.026 54.018 54.000 0.073 0.000 0.864 148 D CB 0.093 40.956 40.800 0.105 0.000 1.073 148 D HN 0.038 nan 8.370 nan 0.000 0.473 149 K N 0.288 120.675 120.400 -0.022 0.000 2.263 149 K HA 0.353 4.674 4.320 0.002 0.000 0.249 149 K C -0.028 176.650 176.600 0.131 0.000 1.076 149 K CA -0.605 55.656 56.287 -0.043 0.000 0.884 149 K CB 1.081 33.367 32.500 -0.357 0.000 1.394 149 K HN 0.202 nan 8.250 nan 0.000 0.476 150 D N -1.302 119.210 120.400 0.187 0.000 2.569 150 D HA 0.341 4.982 4.640 0.002 0.000 0.266 150 D C 0.744 177.226 176.300 0.303 0.000 1.164 150 D CA -0.541 53.597 54.000 0.230 0.000 1.071 150 D CB 0.698 41.613 40.800 0.192 0.000 1.183 150 D HN 0.332 nan 8.370 nan 0.000 0.613 151 A N -0.178 122.811 122.820 0.282 0.000 1.978 151 A HA -0.013 4.308 4.320 0.002 0.000 0.220 151 A C 2.022 179.808 177.584 0.336 0.000 1.170 151 A CA 2.258 54.519 52.037 0.373 0.000 0.636 151 A CB -1.422 17.754 19.000 0.292 0.000 0.810 151 A HN 0.691 nan 8.150 nan 0.000 0.448 152 G N -1.746 107.203 108.800 0.248 0.000 2.402 152 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 152 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 152 G C 1.523 176.578 174.900 0.257 0.000 1.162 152 G CA 1.156 46.377 45.100 0.202 0.000 0.777 152 G HN 0.589 nan 8.290 nan 0.000 0.539 153 Y N 1.427 121.839 120.300 0.186 0.000 2.097 153 Y HA -0.183 4.368 4.550 0.002 0.000 0.282 153 Y C 2.842 178.911 175.900 0.281 0.000 1.152 153 Y CA 1.872 60.092 58.100 0.200 0.000 1.136 153 Y CB -0.485 38.073 38.460 0.164 0.000 0.975 153 Y HN 0.028 nan 8.280 nan 0.000 0.498 154 V N 1.169 121.311 119.914 0.379 0.000 2.282 154 V HA -0.374 3.747 4.120 0.002 0.000 0.249 154 V C 2.573 178.951 176.094 0.474 0.000 1.057 154 V CA 2.455 65.001 62.300 0.409 0.000 1.032 154 V CB -0.839 31.247 31.823 0.439 0.000 0.645 154 V HN 0.413 nan 8.190 nan 0.000 0.447 155 R N -0.502 120.248 120.500 0.417 0.000 2.073 155 R HA -0.169 4.172 4.340 0.002 0.000 0.234 155 R C 2.458 178.903 176.300 0.241 0.000 1.134 155 R CA 2.175 58.490 56.100 0.358 0.000 0.952 155 R CB -0.573 29.853 30.300 0.211 0.000 0.850 155 R HN 0.498 nan 8.270 nan 0.000 0.433 156 T N 0.605 115.250 114.554 0.153 0.000 2.674 156 T HA -0.174 4.177 4.350 0.002 0.000 0.265 156 T C 1.325 176.025 174.700 0.001 0.000 1.039 156 T CA 1.618 63.757 62.100 0.063 0.000 1.150 156 T CB -0.390 68.506 68.868 0.047 0.000 0.864 156 T HN 0.299 nan 8.240 nan 0.000 0.427 157 F N 0.983 120.810 119.950 -0.205 0.000 2.043 157 F HA -0.129 4.399 4.527 0.002 0.000 0.297 157 F C 1.779 177.474 175.800 -0.175 0.000 1.121 157 F CA 1.483 59.297 58.000 -0.310 0.000 1.199 157 F CB -0.618 38.031 39.000 -0.584 0.000 0.968 157 F HN 0.160 nan 8.300 nan 0.000 0.478 158 F N 0.210 120.221 119.950 0.101 0.000 2.333 158 F HA -0.190 4.338 4.527 0.002 0.000 0.300 158 F C 2.441 178.230 175.800 -0.018 0.000 1.083 158 F CA 0.891 58.947 58.000 0.092 0.000 1.395 158 F CB -0.415 38.729 39.000 0.240 0.000 1.056 158 F HN 0.073 nan 8.300 nan 0.000 0.529 159 Q N 0.069 119.926 119.800 0.095 0.000 2.224 159 Q HA -0.155 4.186 4.340 0.002 0.000 0.203 159 Q C 2.279 178.233 176.000 -0.077 0.000 0.970 159 Q CA 0.956 56.782 55.803 0.038 0.000 0.865 159 Q CB -0.380 28.380 28.738 0.038 0.000 0.922 159 Q HN 0.391 nan 8.270 nan 0.000 0.445 160 R N 0.146 120.517 120.500 -0.215 0.000 2.189 160 R HA -0.013 4.328 4.340 0.002 0.000 0.223 160 R C 1.421 177.554 176.300 -0.279 0.000 1.092 160 R CA 0.579 56.483 56.100 -0.326 0.000 0.989 160 R CB 0.112 30.159 30.300 -0.421 0.000 0.876 160 R HN 0.205 nan 8.270 nan 0.000 0.457 161 L N 0.143 121.320 121.223 -0.078 0.000 2.653 161 L HA 0.159 4.500 4.340 0.002 0.000 0.231 161 L C 0.050 177.126 176.870 0.344 0.000 1.153 161 L CA -0.184 54.813 54.840 0.261 0.000 0.933 161 L CB -0.043 42.205 42.059 0.314 0.000 1.175 161 L HN 0.195 nan 8.230 nan 0.000 0.473 162 N N 0.176 118.982 118.700 0.177 0.000 2.776 162 N HA -0.155 4.586 4.740 0.002 0.000 0.250 162 N C -0.303 175.308 175.510 0.168 0.000 1.112 162 N CA 0.798 53.953 53.050 0.175 0.000 0.733 162 N CB -0.374 38.283 38.487 0.283 0.000 1.097 162 N HN 0.124 nan 8.380 nan 0.000 0.558 163 M N 0.474 120.197 119.600 0.204 0.000 2.300 163 M HA 0.335 4.816 4.480 0.002 0.000 0.348 163 M C 0.765 177.154 176.300 0.149 0.000 1.151 163 M CA -0.633 54.772 55.300 0.175 0.000 1.046 163 M CB 1.325 34.064 32.600 0.231 0.000 1.647 163 M HN 0.263 nan 8.290 nan 0.000 0.451 164 N N 1.140 119.903 118.700 0.105 0.000 2.476 164 N HA 0.210 4.951 4.740 0.002 0.000 0.287 164 N C 0.109 175.692 175.510 0.122 0.000 1.262 164 N CA -0.319 52.793 53.050 0.103 0.000 0.980 164 N CB 0.389 38.922 38.487 0.076 0.000 1.163 164 N HN 0.363 nan 8.380 nan 0.000 0.592 165 D N -0.364 120.124 120.400 0.146 0.000 2.104 165 D HA -0.184 4.457 4.640 0.002 0.000 0.194 165 D C 1.765 178.179 176.300 0.190 0.000 0.994 165 D CA 1.482 55.633 54.000 0.252 0.000 0.830 165 D CB -0.196 40.703 40.800 0.165 0.000 0.959 165 D HN 0.665 nan 8.370 nan 0.000 0.452 166 R N 0.877 121.451 120.500 0.123 0.000 2.083 166 R HA -0.156 4.185 4.340 0.002 0.000 0.237 166 R C 2.021 178.401 176.300 0.132 0.000 1.137 166 R CA 1.571 57.745 56.100 0.123 0.000 0.951 166 R CB -0.027 30.334 30.300 0.103 0.000 0.851 166 R HN 0.207 nan 8.270 nan 0.000 0.434 167 E N -0.347 119.895 120.200 0.070 0.000 2.058 167 E HA -0.181 4.170 4.350 0.002 0.000 0.194 167 E C 2.031 178.563 176.600 -0.113 0.000 0.997 167 E CA 1.646 58.050 56.400 0.006 0.000 0.801 167 E CB -0.031 29.671 29.700 0.004 0.000 0.746 167 E HN 0.168 nan 8.360 nan 0.000 0.450 168 V N 0.954 120.756 119.914 -0.187 0.000 2.287 168 V HA -0.244 3.877 4.120 0.002 0.000 0.248 168 V C 2.322 178.211 176.094 -0.342 0.000 1.053 168 V CA 1.498 63.500 62.300 -0.497 0.000 1.027 168 V CB -0.376 31.205 31.823 -0.403 0.000 0.646 168 V HN 0.145 nan 8.190 nan 0.000 0.447 169 V N 0.122 119.969 119.914 -0.112 0.000 2.427 169 V HA -0.182 3.939 4.120 0.002 0.000 0.248 169 V C 2.644 178.918 176.094 0.300 0.000 1.051 169 V CA 1.681 64.018 62.300 0.062 0.000 1.048 169 V CB -1.093 30.803 31.823 0.121 0.000 0.666 169 V HN 0.543 nan 8.190 nan 0.000 0.456 170 A N 0.091 123.109 122.820 0.330 0.000 1.858 170 A HA -0.160 4.161 4.320 0.002 0.000 0.216 170 A C 2.225 180.064 177.584 0.425 0.000 1.190 170 A CA 1.790 54.066 52.037 0.398 0.000 0.617 170 A CB -0.602 18.549 19.000 0.250 0.000 0.827 170 A HN 0.470 nan 8.150 nan 0.000 0.443 171 L N -1.869 119.404 121.223 0.083 0.000 2.079 171 L HA -0.198 4.144 4.340 0.002 0.000 0.210 171 L C 2.733 179.493 176.870 -0.184 0.000 1.081 171 L CA 1.681 56.491 54.840 -0.050 0.000 0.752 171 L CB -0.361 41.532 42.059 -0.278 0.000 0.896 171 L HN 0.430 nan 8.230 nan 0.000 0.433 172 M N -0.132 119.262 119.600 -0.342 0.000 2.374 172 M HA -0.034 4.447 4.480 0.002 0.000 0.264 172 M C 1.841 177.479 176.300 -1.104 0.000 1.067 172 M CA 1.092 55.961 55.300 -0.720 0.000 1.103 172 M CB -0.441 31.846 32.600 -0.522 0.000 1.402 172 M HN 0.124 nan 8.290 nan 0.000 0.444 173 G N -0.964 107.485 108.800 -0.585 0.000 2.708 173 G HA2 0.032 3.993 3.960 0.002 0.000 0.210 173 G HA3 0.032 3.993 3.960 0.002 0.000 0.210 173 G C 1.350 175.767 174.900 -0.805 0.000 1.141 173 G CA 0.654 45.179 45.100 -0.957 0.000 0.788 173 G HN 0.586 nan 8.290 nan 0.000 0.531 174 A N -0.203 122.225 122.820 -0.654 0.000 2.168 174 A HA 0.082 4.403 4.320 0.002 0.000 0.215 174 A C 1.669 178.846 177.584 -0.680 0.000 1.152 174 A CA 0.615 52.331 52.037 -0.534 0.000 0.716 174 A CB -0.543 18.315 19.000 -0.237 0.000 0.794 174 A HN 0.589 nan 8.150 nan 0.000 0.465 175 H N -1.006 117.362 119.070 -1.169 0.000 2.563 175 H HA 0.141 4.698 4.556 0.002 0.000 0.272 175 H C 2.125 176.799 175.328 -1.090 0.000 1.005 175 H CA 0.157 55.224 56.048 -1.636 0.000 1.171 175 H CB 0.221 28.600 29.762 -2.304 0.000 1.351 175 H HN 0.586 nan 8.280 nan 0.000 0.602 176 A N 0.730 123.190 122.820 -0.601 0.000 2.119 176 A HA 0.014 4.335 4.320 0.002 0.000 0.217 176 A C 0.846 178.337 177.584 -0.154 0.000 1.153 176 A CA 0.398 52.265 52.037 -0.284 0.000 0.692 176 A CB -0.098 18.678 19.000 -0.373 0.000 0.799 176 A HN 0.201 nan 8.150 nan 0.000 0.458 177 L N -0.971 120.136 121.223 -0.194 0.000 2.325 177 L HA 0.587 4.928 4.340 0.002 0.000 0.279 177 L C 1.229 178.181 176.870 0.137 0.000 1.054 177 L CA 0.082 54.908 54.840 -0.024 0.000 0.804 177 L CB 0.869 42.909 42.059 -0.032 0.000 1.200 177 L HN 0.537 nan 8.230 nan 0.000 0.436 178 G N 2.586 111.489 108.800 0.171 0.000 2.539 178 G HA2 -0.223 3.738 3.960 0.002 0.000 0.256 178 G HA3 -0.223 3.738 3.960 0.002 0.000 0.256 178 G C -0.654 174.422 174.900 0.292 0.000 1.233 178 G CA 0.330 45.567 45.100 0.229 0.000 0.936 178 G HN 1.042 nan 8.290 nan 0.000 0.571 179 K N -2.277 118.272 120.400 0.248 0.000 2.735 179 K HA 0.631 4.952 4.320 0.002 0.000 0.295 179 K C -0.396 175.992 176.600 -0.354 0.000 1.052 179 K CA -0.207 55.987 56.287 -0.154 0.000 0.853 179 K CB 0.644 32.981 32.500 -0.271 0.000 1.535 179 K HN 1.486 nan 8.250 nan 0.000 0.383 180 T N -0.943 113.241 114.554 -0.617 0.000 2.922 180 T HA 0.462 4.813 4.350 0.002 0.000 0.285 180 T C -0.708 173.729 174.700 -0.438 0.000 1.005 180 T CA -0.413 61.478 62.100 -0.348 0.000 1.061 180 T CB 0.480 69.179 68.868 -0.281 0.000 1.007 180 T HN 0.590 nan 8.240 nan 0.000 0.502 181 H N 1.318 120.380 119.070 -0.013 0.000 2.658 181 H HA 0.414 4.971 4.556 0.002 0.000 0.337 181 H C 0.636 175.965 175.328 0.001 0.000 1.009 181 H CA -0.861 55.178 56.048 -0.015 0.000 1.231 181 H CB 1.574 31.331 29.762 -0.008 0.000 1.508 181 H HN 0.489 nan 8.280 nan 0.000 0.517 182 L N 2.270 123.532 121.223 0.064 0.000 2.021 182 L HA -0.235 4.106 4.340 0.002 0.000 0.215 182 L C 1.835 178.726 176.870 0.035 0.000 1.074 182 L CA 1.842 56.694 54.840 0.019 0.000 0.760 182 L CB -0.122 41.926 42.059 -0.018 0.000 0.889 182 L HN 0.535 nan 8.230 nan 0.000 0.433 183 K N -0.551 119.881 120.400 0.054 0.000 2.147 183 K HA -0.115 4.206 4.320 0.002 0.000 0.205 183 K C 1.865 178.493 176.600 0.047 0.000 1.049 183 K CA 1.301 57.610 56.287 0.038 0.000 0.936 183 K CB -0.599 31.920 32.500 0.031 0.000 0.722 183 K HN 0.448 nan 8.250 nan 0.000 0.446 184 N N 0.706 119.456 118.700 0.083 0.000 2.124 184 N HA -0.086 4.655 4.740 0.002 0.000 0.188 184 N C 1.764 177.337 175.510 0.106 0.000 1.045 184 N CA 1.875 54.975 53.050 0.082 0.000 0.846 184 N CB -0.234 38.313 38.487 0.100 0.000 1.020 184 N HN 0.232 nan 8.380 nan 0.000 0.432 185 S N -1.950 113.841 115.700 0.152 0.000 2.559 185 S HA 0.386 4.857 4.470 0.002 0.000 0.226 185 S C 1.141 175.828 174.600 0.144 0.000 1.000 185 S CA 0.312 58.634 58.200 0.202 0.000 0.948 185 S CB 0.810 64.203 63.200 0.320 0.000 0.870 185 S HN 0.460 nan 8.310 nan 0.000 0.497 186 G N 0.437 109.243 108.800 0.010 0.000 2.137 186 G HA2 -0.232 3.729 3.960 0.002 0.000 0.237 186 G HA3 -0.232 3.729 3.960 0.002 0.000 0.237 186 G C -0.341 174.264 174.900 -0.493 0.000 1.002 186 G CA 0.226 45.201 45.100 -0.208 0.000 0.702 186 G HN 0.567 nan 8.290 nan 0.000 0.515 187 Y N -1.050 119.233 120.300 -0.029 0.000 2.524 187 Y HA 0.713 5.264 4.550 0.002 0.000 0.347 187 Y C -0.002 175.827 175.900 -0.117 0.000 1.005 187 Y CA -1.200 56.855 58.100 -0.075 0.000 1.025 187 Y CB 2.312 40.719 38.460 -0.088 0.000 1.275 187 Y HN 0.113 nan 8.280 nan 0.000 0.460 188 E N 0.894 121.092 120.200 -0.002 0.000 2.275 188 E HA 0.718 5.069 4.350 0.002 0.000 0.270 188 E C -0.631 175.878 176.600 -0.151 0.000 0.882 188 E CA -0.303 56.040 56.400 -0.095 0.000 0.758 188 E CB 1.944 31.599 29.700 -0.074 0.000 1.195 188 E HN 0.911 nan 8.360 nan 0.000 0.419 189 G N 3.834 112.494 108.800 -0.234 0.000 2.428 189 G HA2 0.061 4.022 3.960 0.002 0.000 0.681 189 G HA3 0.061 4.022 3.960 0.002 0.000 0.681 189 G C -3.029 171.642 174.900 -0.380 0.000 1.340 189 G CA -0.523 44.444 45.100 -0.220 0.000 0.915 189 G HN 0.475 nan 8.290 nan 0.000 0.645 190 P HA 0.320 nan 4.420 nan 0.000 0.281 190 P C 0.413 177.625 177.300 -0.148 0.000 1.264 190 P CA -0.589 62.404 63.100 -0.178 0.000 0.824 190 P CB 1.021 32.727 31.700 0.010 0.000 1.092 191 W N 0.180 121.472 121.300 -0.014 0.000 2.863 191 W HA 0.209 4.869 4.660 0.002 0.000 0.258 191 W C 0.965 177.329 176.519 -0.259 0.000 1.298 191 W CA 0.769 58.115 57.345 0.000 0.000 1.451 191 W CB 0.371 29.868 29.460 0.061 0.000 1.107 191 W HN 0.505 nan 8.180 nan 0.000 0.641 192 G N -1.591 107.044 108.800 -0.276 0.000 2.561 192 G HA2 0.415 4.376 3.960 0.002 0.000 0.310 192 G HA3 0.415 4.376 3.960 0.002 0.000 0.310 192 G C -0.063 174.563 174.900 -0.458 0.000 1.292 192 G CA 0.075 44.667 45.100 -0.847 0.000 0.811 192 G HN -0.130 nan 8.290 nan 0.000 0.482 193 A N -1.082 121.582 122.820 -0.260 0.000 1.973 193 A HA 0.651 4.972 4.320 0.002 0.000 0.210 193 A C 1.666 179.264 177.584 0.024 0.000 1.200 193 A CA 1.712 53.760 52.037 0.017 0.000 0.707 193 A CB -0.238 18.829 19.000 0.112 0.000 0.862 193 A HN 1.861 nan 8.150 nan 0.000 0.461 194 A N 1.457 124.277 122.820 -0.001 0.000 3.094 194 A HA 0.368 4.689 4.320 0.002 0.000 0.288 194 A C 0.324 177.918 177.584 0.017 0.000 1.519 194 A CA -0.093 51.957 52.037 0.021 0.000 1.227 194 A CB -1.524 17.488 19.000 0.019 0.000 1.175 194 A HN 0.703 nan 8.150 nan 0.000 0.568 195 N N 0.212 118.932 118.700 0.035 0.000 2.362 195 N HA -0.040 4.701 4.740 0.002 0.000 0.204 195 N C 0.327 175.871 175.510 0.057 0.000 1.166 195 N CA 0.300 53.378 53.050 0.047 0.000 0.831 195 N CB 0.072 38.606 38.487 0.078 0.000 1.008 195 N HN 0.466 nan 8.380 nan 0.000 0.472 196 N N -0.447 118.289 118.700 0.059 0.000 2.307 196 N HA 0.084 4.825 4.740 0.002 0.000 0.248 196 N C -1.371 174.186 175.510 0.077 0.000 1.322 196 N CA -0.396 52.696 53.050 0.071 0.000 0.861 196 N CB 0.434 38.968 38.487 0.080 0.000 1.303 196 N HN -0.015 nan 8.380 nan 0.000 0.498 197 V N 0.811 120.769 119.914 0.074 0.000 2.709 197 V HA 0.467 4.588 4.120 0.002 0.000 0.308 197 V C -1.172 174.984 176.094 0.103 0.000 1.062 197 V CA -0.973 61.387 62.300 0.101 0.000 0.901 197 V CB 1.884 33.762 31.823 0.093 0.000 1.003 197 V HN 0.159 nan 8.190 nan 0.000 0.425 198 F N 4.776 124.726 119.950 0.001 0.000 2.390 198 F HA 0.641 5.169 4.527 0.002 0.000 0.361 198 F C 0.583 176.493 175.800 0.183 0.000 1.124 198 F CA 0.346 58.328 58.000 -0.031 0.000 1.149 198 F CB 0.792 39.656 39.000 -0.226 0.000 1.160 198 F HN 0.751 nan 8.300 nan 0.000 0.501 199 T N 0.878 115.409 114.554 -0.039 0.000 2.778 199 T HA 0.249 4.600 4.350 0.002 0.000 0.293 199 T C 0.228 174.981 174.700 0.088 0.000 1.144 199 T CA -0.683 61.522 62.100 0.175 0.000 1.010 199 T CB 1.209 70.125 68.868 0.080 0.000 1.325 199 T HN 0.617 nan 8.240 nan 0.000 0.515 200 N N -0.578 118.194 118.700 0.120 0.000 2.362 200 N HA 0.051 4.792 4.740 0.002 0.000 0.204 200 N C 1.221 176.710 175.510 -0.034 0.000 1.166 200 N CA -0.245 52.805 53.050 0.001 0.000 0.831 200 N CB 0.109 38.652 38.487 0.093 0.000 1.008 200 N HN 0.725 nan 8.380 nan 0.000 0.472 201 E N 0.835 120.992 120.200 -0.071 0.000 2.130 201 E HA -0.281 4.070 4.350 0.002 0.000 0.196 201 E C 1.257 177.801 176.600 -0.093 0.000 0.998 201 E CA 1.183 57.543 56.400 -0.066 0.000 0.806 201 E CB -0.159 29.493 29.700 -0.080 0.000 0.738 201 E HN 0.580 nan 8.360 nan 0.000 0.459 202 F N 0.262 119.969 119.950 -0.406 0.000 2.120 202 F HA -0.290 4.238 4.527 0.002 0.000 0.300 202 F C 1.628 177.183 175.800 -0.408 0.000 1.095 202 F CA 1.855 59.556 58.000 -0.497 0.000 1.249 202 F CB -0.446 38.059 39.000 -0.824 0.000 0.995 202 F HN 0.094 nan 8.300 nan 0.000 0.480 203 Y N 0.064 120.289 120.300 -0.125 0.000 2.200 203 Y HA -0.167 4.384 4.550 0.002 0.000 0.290 203 Y C 2.380 178.194 175.900 -0.143 0.000 1.137 203 Y CA 1.328 59.317 58.100 -0.185 0.000 1.163 203 Y CB -0.842 37.556 38.460 -0.103 0.000 0.988 203 Y HN 0.051 nan 8.280 nan 0.000 0.518 204 L N -0.115 121.132 121.223 0.041 0.000 2.017 204 L HA -0.250 4.091 4.340 0.002 0.000 0.208 204 L C 2.051 178.954 176.870 0.057 0.000 1.073 204 L CA 1.271 56.135 54.840 0.041 0.000 0.745 204 L CB -0.582 41.499 42.059 0.037 0.000 0.894 204 L HN 0.247 nan 8.230 nan 0.000 0.432 205 N N 0.141 118.872 118.700 0.051 0.000 2.069 205 N HA -0.178 4.563 4.740 0.002 0.000 0.191 205 N C 1.922 177.652 175.510 0.367 0.000 1.031 205 N CA 1.172 54.349 53.050 0.211 0.000 0.852 205 N CB -0.442 38.185 38.487 0.233 0.000 1.018 205 N HN 0.231 nan 8.380 nan 0.000 0.423 206 L N 0.513 121.770 121.223 0.056 0.000 1.989 206 L HA -0.167 4.174 4.340 0.002 0.000 0.211 206 L C 2.114 179.088 176.870 0.173 0.000 1.071 206 L CA 1.155 55.985 54.840 -0.016 0.000 0.749 206 L CB -0.343 41.468 42.059 -0.414 0.000 0.890 206 L HN 0.189 nan 8.230 nan 0.000 0.431 207 L N -0.894 120.375 121.223 0.076 0.000 2.027 207 L HA -0.205 4.137 4.340 0.002 0.000 0.206 207 L C 1.888 178.817 176.870 0.099 0.000 1.074 207 L CA 1.737 56.615 54.840 0.064 0.000 0.745 207 L CB -0.566 41.507 42.059 0.023 0.000 0.898 207 L HN 0.390 nan 8.230 nan 0.000 0.433 208 N N -1.355 117.402 118.700 0.096 0.000 2.424 208 N HA -0.018 4.723 4.740 0.002 0.000 0.178 208 N C 0.277 175.773 175.510 -0.024 0.000 1.060 208 N CA 0.019 53.095 53.050 0.043 0.000 0.901 208 N CB 0.390 38.897 38.487 0.032 0.000 0.979 208 N HN 0.271 nan 8.380 nan 0.000 0.451 209 E N 0.978 121.133 120.200 -0.075 0.000 2.280 209 E HA 0.069 4.420 4.350 0.002 0.000 0.264 209 E C -0.912 175.387 176.600 -0.501 0.000 1.064 209 E CA -0.231 55.892 56.400 -0.462 0.000 0.900 209 E CB 1.030 30.124 29.700 -1.009 0.000 1.123 209 E HN 0.007 nan 8.360 nan 0.000 0.418 210 D N 1.419 121.533 120.400 -0.476 0.000 2.479 210 D HA 0.135 4.776 4.640 0.002 0.000 0.218 210 D C -1.136 175.001 176.300 -0.271 0.000 1.131 210 D CA -0.435 53.425 54.000 -0.234 0.000 0.916 210 D CB -0.123 40.596 40.800 -0.136 0.000 1.022 210 D HN 0.179 nan 8.370 nan 0.000 0.515 211 W N 4.150 125.537 121.300 0.146 0.000 2.287 211 W HA 0.327 4.988 4.660 0.002 0.000 0.313 211 W C 0.571 177.265 176.519 0.291 0.000 1.267 211 W CA -0.819 56.661 57.345 0.224 0.000 1.201 211 W CB 0.912 30.519 29.460 0.244 0.000 1.196 211 W HN -0.091 nan 8.180 nan 0.000 0.536 212 K N 4.216 124.872 120.400 0.426 0.000 2.274 212 K HA 0.341 4.662 4.320 0.002 0.000 0.262 212 K C -0.918 175.670 176.600 -0.021 0.000 0.961 212 K CA -1.331 55.077 56.287 0.202 0.000 0.833 212 K CB 1.980 34.519 32.500 0.065 0.000 1.102 212 K HN 0.385 nan 8.250 nan 0.000 0.436 213 L N 3.359 124.333 121.223 -0.415 0.000 2.410 213 L HA 0.117 4.458 4.340 0.002 0.000 0.273 213 L C -0.195 176.426 176.870 -0.416 0.000 1.144 213 L CA 0.998 55.303 54.840 -0.892 0.000 0.863 213 L CB 0.125 41.413 42.059 -1.285 0.000 1.140 213 L HN 0.596 nan 8.230 nan 0.000 0.463 214 E N 3.663 123.656 120.200 -0.345 0.000 2.433 214 E HA 0.430 4.781 4.350 0.002 0.000 0.278 214 E C -1.361 175.130 176.600 -0.183 0.000 0.976 214 E CA -1.164 55.115 56.400 -0.201 0.000 0.793 214 E CB 1.602 31.228 29.700 -0.123 0.000 1.311 214 E HN 0.374 nan 8.360 nan 0.000 0.460 215 K N 1.226 121.543 120.400 -0.138 0.000 2.110 215 K HA 0.263 4.584 4.320 0.002 0.000 0.263 215 K C -0.242 176.294 176.600 -0.106 0.000 0.975 215 K CA -0.545 55.669 56.287 -0.122 0.000 0.895 215 K CB 0.748 33.184 32.500 -0.107 0.000 1.060 215 K HN 0.467 nan 8.250 nan 0.000 0.448 216 N N 0.108 118.737 118.700 -0.118 0.000 2.604 216 N HA 0.119 4.860 4.740 0.002 0.000 0.297 216 N C -0.047 175.400 175.510 -0.106 0.000 1.266 216 N CA -0.488 52.497 53.050 -0.108 0.000 0.961 216 N CB 0.355 38.770 38.487 -0.120 0.000 1.166 216 N HN 0.342 nan 8.380 nan 0.000 0.601 217 D N -1.068 119.277 120.400 -0.092 0.000 2.351 217 D HA -0.044 4.598 4.640 0.002 0.000 0.216 217 D C 0.877 177.123 176.300 -0.091 0.000 0.968 217 D CA 0.954 54.906 54.000 -0.079 0.000 0.899 217 D CB -0.269 40.495 40.800 -0.061 0.000 0.907 217 D HN 0.669 nan 8.370 nan 0.000 0.514 218 A N 0.485 123.228 122.820 -0.128 0.000 2.308 218 A HA 0.063 4.384 4.320 0.002 0.000 0.217 218 A C 0.903 178.402 177.584 -0.141 0.000 1.216 218 A CA 0.257 52.210 52.037 -0.139 0.000 0.864 218 A CB -0.272 18.614 19.000 -0.189 0.000 0.902 218 A HN 0.181 nan 8.150 nan 0.000 0.499 219 N N -0.488 118.130 118.700 -0.135 0.000 2.815 219 N HA -0.127 4.614 4.740 0.002 0.000 0.249 219 N C -1.239 174.190 175.510 -0.136 0.000 1.114 219 N CA 0.839 53.820 53.050 -0.115 0.000 0.717 219 N CB -1.662 36.773 38.487 -0.087 0.000 1.074 219 N HN 0.519 nan 8.380 nan 0.000 0.555 220 N N 0.662 119.245 118.700 -0.194 0.000 2.335 220 N HA 0.283 5.024 4.740 0.002 0.000 0.304 220 N C -0.820 174.600 175.510 -0.149 0.000 1.135 220 N CA -0.434 52.488 53.050 -0.213 0.000 0.817 220 N CB 1.070 39.272 38.487 -0.475 0.000 1.294 220 N HN 0.240 nan 8.380 nan 0.000 0.497 221 E N 1.043 121.199 120.200 -0.074 0.000 2.283 221 E HA 0.202 4.553 4.350 0.002 0.000 0.278 221 E C -0.318 176.286 176.600 0.008 0.000 1.027 221 E CA -0.388 55.954 56.400 -0.097 0.000 0.843 221 E CB 1.157 30.771 29.700 -0.144 0.000 1.062 221 E HN 0.464 nan 8.360 nan 0.000 0.401 222 Q N 1.470 121.221 119.800 -0.083 0.000 2.456 222 Q HA 0.406 4.747 4.340 0.002 0.000 0.284 222 Q C -1.373 174.507 176.000 -0.201 0.000 1.061 222 Q CA -1.050 54.755 55.803 0.003 0.000 0.799 222 Q CB 1.102 29.934 28.738 0.157 0.000 1.445 222 Q HN 0.413 nan 8.270 nan 0.000 0.411 223 W N 1.556 122.820 121.300 -0.060 0.000 2.335 223 W HA 0.368 5.029 4.660 0.002 0.000 0.306 223 W C -0.679 175.974 176.519 0.223 0.000 1.216 223 W CA 0.157 57.479 57.345 -0.038 0.000 1.237 223 W CB 0.979 30.234 29.460 -0.341 0.000 1.243 223 W HN 0.439 nan 8.180 nan 0.000 0.493 224 D N 1.711 122.376 120.400 0.442 0.000 2.256 224 D HA 0.333 4.975 4.640 0.002 0.000 0.246 224 D C -0.341 176.120 176.300 0.267 0.000 1.042 224 D CA -0.430 53.772 54.000 0.336 0.000 0.841 224 D CB 2.005 42.872 40.800 0.111 0.000 1.223 224 D HN 0.202 nan 8.370 nan 0.000 0.470 225 S N -0.253 115.472 115.700 0.042 0.000 2.621 225 S HA 0.339 4.811 4.470 0.002 0.000 0.302 225 S C 0.969 175.405 174.600 -0.274 0.000 1.093 225 S CA -0.618 57.365 58.200 -0.362 0.000 1.017 225 S CB 1.837 64.480 63.200 -0.927 0.000 1.077 225 S HN 0.219 nan 8.310 nan 0.000 0.517 226 K N 0.935 121.158 120.400 -0.294 0.000 2.365 226 K HA 0.111 4.432 4.320 0.002 0.000 0.199 226 K C 1.613 178.038 176.600 -0.292 0.000 1.045 226 K CA 1.215 57.365 56.287 -0.229 0.000 0.962 226 K CB -1.513 30.880 32.500 -0.179 0.000 0.759 226 K HN 0.575 nan 8.250 nan 0.000 0.469 227 S N 0.170 115.594 115.700 -0.461 0.000 2.561 227 S HA 0.258 4.730 4.470 0.002 0.000 0.225 227 S C 1.533 175.726 174.600 -0.678 0.000 0.977 227 S CA 0.620 58.440 58.200 -0.633 0.000 0.926 227 S CB -0.167 62.443 63.200 -0.983 0.000 0.769 227 S HN 0.991 nan 8.310 nan 0.000 0.533 228 G N 0.285 108.801 108.800 -0.474 0.000 2.144 228 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 228 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 228 G C -0.060 174.789 174.900 -0.085 0.000 0.988 228 G CA -0.312 44.643 45.100 -0.241 0.000 0.659 228 G HN 0.554 nan 8.290 nan 0.000 0.522 229 Y N -0.574 119.736 120.300 0.016 0.000 2.392 229 Y HA 0.734 5.285 4.550 0.002 0.000 0.323 229 Y C 0.680 176.733 175.900 0.256 0.000 1.291 229 Y CA -0.920 57.254 58.100 0.124 0.000 1.345 229 Y CB 1.114 39.718 38.460 0.239 0.000 1.320 229 Y HN 0.333 nan 8.280 nan 0.000 0.518 230 M N 0.780 120.634 119.600 0.424 0.000 2.593 230 M HA 0.675 5.156 4.480 0.002 0.000 0.290 230 M C -1.748 174.577 176.300 0.043 0.000 1.244 230 M CA -1.024 54.429 55.300 0.256 0.000 0.857 230 M CB 2.253 34.857 32.600 0.007 0.000 1.738 230 M HN 0.379 nan 8.290 nan 0.000 0.461 231 M N 2.567 122.143 119.600 -0.039 0.000 2.386 231 M HA 0.556 5.037 4.480 0.002 0.000 0.293 231 M C -1.428 174.916 176.300 0.074 0.000 1.120 231 M CA -0.386 54.867 55.300 -0.078 0.000 0.909 231 M CB 2.220 34.535 32.600 -0.475 0.000 1.661 231 M HN 0.907 nan 8.290 nan 0.000 0.452 232 L N 3.198 124.492 121.223 0.119 0.000 2.439 232 L HA 0.257 4.598 4.340 0.002 0.000 0.261 232 L C -1.341 175.651 176.870 0.204 0.000 1.153 232 L CA -1.512 53.349 54.840 0.035 0.000 0.808 232 L CB 0.302 42.321 42.059 -0.068 0.000 1.126 232 L HN 0.426 nan 8.230 nan 0.000 0.460 233 P HA -0.197 nan 4.420 nan 0.000 0.216 233 P C 1.483 178.932 177.300 0.248 0.000 1.154 233 P CA 1.762 65.062 63.100 0.334 0.000 0.865 233 P CB -0.007 31.842 31.700 0.248 0.000 0.789 234 T N -3.853 110.807 114.554 0.177 0.000 2.867 234 T HA -0.141 4.210 4.350 0.002 0.000 0.268 234 T C 1.439 176.237 174.700 0.165 0.000 1.057 234 T CA 1.328 63.536 62.100 0.180 0.000 1.136 234 T CB -0.993 67.984 68.868 0.182 0.000 0.874 234 T HN 0.054 nan 8.240 nan 0.000 0.466 235 D N 0.330 120.847 120.400 0.195 0.000 2.084 235 D HA -0.058 4.584 4.640 0.002 0.000 0.196 235 D C 1.765 178.071 176.300 0.010 0.000 0.985 235 D CA 1.101 55.230 54.000 0.215 0.000 0.826 235 D CB -0.585 40.422 40.800 0.344 0.000 0.978 235 D HN 0.479 nan 8.370 nan 0.000 0.456 236 Y N 1.877 122.059 120.300 -0.197 0.000 2.165 236 Y HA -0.289 4.262 4.550 0.002 0.000 0.286 236 Y C 2.585 178.331 175.900 -0.257 0.000 1.155 236 Y CA 1.979 59.814 58.100 -0.443 0.000 1.164 236 Y CB -0.087 37.908 38.460 -0.776 0.000 0.978 236 Y HN -0.033 nan 8.280 nan 0.000 0.513 237 S N -0.092 115.599 115.700 -0.015 0.000 2.465 237 S HA -0.200 4.271 4.470 0.002 0.000 0.241 237 S C 1.773 176.379 174.600 0.010 0.000 1.000 237 S CA 1.340 59.560 58.200 0.034 0.000 0.964 237 S CB -0.886 62.417 63.200 0.171 0.000 0.763 237 S HN 0.575 nan 8.310 nan 0.000 0.512 238 L N 0.946 122.126 121.223 -0.072 0.000 2.275 238 L HA 0.063 4.404 4.340 0.002 0.000 0.215 238 L C 2.274 179.110 176.870 -0.057 0.000 1.119 238 L CA 1.284 56.103 54.840 -0.035 0.000 0.790 238 L CB -0.587 41.422 42.059 -0.084 0.000 0.919 238 L HN 0.576 nan 8.230 nan 0.000 0.443 239 I N -4.808 115.606 120.570 -0.261 0.000 3.968 239 I HA -0.008 4.163 4.170 0.002 0.000 0.328 239 I C 1.872 177.844 176.117 -0.243 0.000 1.290 239 I CA 0.221 61.349 61.300 -0.286 0.000 1.163 239 I CB -0.076 37.667 38.000 -0.429 0.000 1.024 239 I HN 0.156 nan 8.210 nan 0.000 0.413 240 Q N 1.347 121.022 119.800 -0.208 0.000 2.212 240 Q HA 0.046 4.387 4.340 0.002 0.000 0.199 240 Q C 0.569 176.553 176.000 -0.026 0.000 0.950 240 Q CA 0.647 56.389 55.803 -0.101 0.000 0.863 240 Q CB 0.195 28.908 28.738 -0.043 0.000 0.944 240 Q HN 0.509 nan 8.270 nan 0.000 0.465 241 D N 0.562 120.972 120.400 0.017 0.000 2.225 241 D HA 0.055 4.696 4.640 0.002 0.000 0.248 241 D C -1.897 174.383 176.300 -0.033 0.000 1.096 241 D CA -2.188 51.804 54.000 -0.013 0.000 0.863 241 D CB 1.765 42.539 40.800 -0.042 0.000 1.156 241 D HN -0.134 nan 8.370 nan 0.000 0.450 242 P HA -0.099 nan 4.420 nan 0.000 0.217 242 P C 0.988 178.250 177.300 -0.062 0.000 1.150 242 P CA 1.191 64.258 63.100 -0.054 0.000 0.832 242 P CB 0.535 32.204 31.700 -0.052 0.000 0.787 243 K N -0.949 119.385 120.400 -0.111 0.000 2.025 243 K HA -0.121 4.200 4.320 0.002 0.000 0.207 243 K C 2.417 178.997 176.600 -0.033 0.000 1.049 243 K CA 1.374 57.593 56.287 -0.114 0.000 0.933 243 K CB -0.762 31.615 32.500 -0.206 0.000 0.714 243 K HN 0.198 nan 8.250 nan 0.000 0.438 244 Y N 0.391 120.668 120.300 -0.037 0.000 2.145 244 Y HA -0.254 4.297 4.550 0.002 0.000 0.286 244 Y C 2.259 178.115 175.900 -0.073 0.000 1.145 244 Y CA 0.463 58.538 58.100 -0.042 0.000 1.148 244 Y CB -0.199 38.251 38.460 -0.016 0.000 0.981 244 Y HN 0.042 nan 8.280 nan 0.000 0.507 245 L N 0.508 121.777 121.223 0.077 0.000 2.079 245 L HA -0.240 4.101 4.340 0.002 0.000 0.210 245 L C 2.342 179.182 176.870 -0.051 0.000 1.081 245 L CA 2.208 57.041 54.840 -0.012 0.000 0.752 245 L CB -0.828 41.206 42.059 -0.042 0.000 0.896 245 L HN 0.191 nan 8.230 nan 0.000 0.433 246 S N -0.926 114.742 115.700 -0.053 0.000 2.428 246 S HA -0.094 4.378 4.470 0.002 0.000 0.230 246 S C 1.972 176.478 174.600 -0.157 0.000 1.014 246 S CA 1.355 59.501 58.200 -0.090 0.000 0.957 246 S CB -0.848 62.307 63.200 -0.075 0.000 0.784 246 S HN 0.559 nan 8.310 nan 0.000 0.499 247 I N 1.466 121.934 120.570 -0.170 0.000 2.233 247 I HA -0.093 4.078 4.170 0.002 0.000 0.243 247 I C 2.388 178.196 176.117 -0.515 0.000 1.093 247 I CA 0.648 61.723 61.300 -0.374 0.000 1.380 247 I CB -0.675 37.163 38.000 -0.271 0.000 1.067 247 I HN 0.139 nan 8.210 nan 0.000 0.413 248 V N 1.410 121.175 119.914 -0.248 0.000 2.278 248 V HA -0.363 3.758 4.120 0.002 0.000 0.251 248 V C 2.504 178.470 176.094 -0.212 0.000 1.062 248 V CA 2.080 64.285 62.300 -0.159 0.000 1.038 248 V CB -0.805 31.028 31.823 0.016 0.000 0.646 248 V HN 0.418 nan 8.190 nan 0.000 0.447 249 K N -0.450 119.848 120.400 -0.170 0.000 2.063 249 K HA -0.248 4.073 4.320 0.002 0.000 0.208 249 K C 2.248 178.752 176.600 -0.160 0.000 1.048 249 K CA 1.794 58.006 56.287 -0.126 0.000 0.928 249 K CB -0.240 32.202 32.500 -0.096 0.000 0.713 249 K HN 0.549 nan 8.250 nan 0.000 0.442 250 E N 0.202 120.245 120.200 -0.261 0.000 2.085 250 E HA -0.193 4.158 4.350 0.002 0.000 0.194 250 E C 1.732 178.242 176.600 -0.150 0.000 0.994 250 E CA 1.289 57.546 56.400 -0.238 0.000 0.801 250 E CB -0.019 29.464 29.700 -0.362 0.000 0.743 250 E HN 0.447 nan 8.360 nan 0.000 0.453 251 Y N -0.527 119.601 120.300 -0.288 0.000 2.263 251 Y HA -0.079 4.472 4.550 0.002 0.000 0.292 251 Y C 2.386 178.129 175.900 -0.263 0.000 1.130 251 Y CA 0.117 57.959 58.100 -0.430 0.000 1.179 251 Y CB 0.001 37.757 38.460 -1.174 0.000 0.998 251 Y HN 0.148 nan 8.280 nan 0.000 0.532 252 A N 0.380 123.172 122.820 -0.048 0.000 1.972 252 A HA -0.179 4.142 4.320 0.002 0.000 0.219 252 A C 1.897 179.492 177.584 0.018 0.000 1.169 252 A CA 1.604 53.662 52.037 0.036 0.000 0.635 252 A CB -0.473 18.548 19.000 0.034 0.000 0.810 252 A HN 0.439 nan 8.150 nan 0.000 0.446 253 N N -0.796 117.903 118.700 -0.002 0.000 2.395 253 N HA -0.039 4.702 4.740 0.002 0.000 0.175 253 N C -0.639 174.879 175.510 0.014 0.000 1.029 253 N CA 0.720 53.770 53.050 0.000 0.000 0.897 253 N CB 0.282 38.758 38.487 -0.018 0.000 0.991 253 N HN 0.385 nan 8.380 nan 0.000 0.441 254 D N 0.109 120.535 120.400 0.042 0.000 2.336 254 D HA 0.067 4.708 4.640 0.002 0.000 0.248 254 D C 0.563 176.914 176.300 0.084 0.000 1.326 254 D CA -0.276 53.755 54.000 0.052 0.000 0.973 254 D CB 1.121 41.959 40.800 0.063 0.000 1.255 254 D HN -0.077 nan 8.370 nan 0.000 0.558 255 Q N 2.240 122.042 119.800 0.003 0.000 2.170 255 Q HA -0.163 4.178 4.340 0.002 0.000 0.203 255 Q C 0.360 176.233 176.000 -0.211 0.000 0.976 255 Q CA 1.752 57.510 55.803 -0.075 0.000 0.858 255 Q CB 0.348 28.951 28.738 -0.225 0.000 0.907 255 Q HN 0.390 nan 8.270 nan 0.000 0.433 256 D N 0.232 120.541 120.400 -0.151 0.000 2.084 256 D HA -0.180 4.461 4.640 0.002 0.000 0.194 256 D C 1.665 177.997 176.300 0.053 0.000 0.990 256 D CA 1.480 55.430 54.000 -0.084 0.000 0.826 256 D CB -0.121 40.659 40.800 -0.032 0.000 0.971 256 D HN 0.079 nan 8.370 nan 0.000 0.453 257 K N 0.300 120.760 120.400 0.100 0.000 2.044 257 K HA -0.181 4.140 4.320 0.002 0.000 0.210 257 K C 1.912 178.625 176.600 0.189 0.000 1.049 257 K CA 1.120 57.514 56.287 0.179 0.000 0.927 257 K CB -0.894 31.749 32.500 0.238 0.000 0.713 257 K HN 0.189 nan 8.250 nan 0.000 0.443 258 F N 0.136 120.058 119.950 -0.046 0.000 2.134 258 F HA -0.086 4.442 4.527 0.002 0.000 0.299 258 F C 1.764 177.590 175.800 0.043 0.000 1.097 258 F CA 1.446 59.184 58.000 -0.436 0.000 1.264 258 F CB -0.704 38.038 39.000 -0.431 0.000 1.001 258 F HN 0.096 nan 8.300 nan 0.000 0.479 259 F N 0.672 120.401 119.950 -0.368 0.000 2.102 259 F HA -0.219 4.309 4.527 0.002 0.000 0.298 259 F C 2.435 178.124 175.800 -0.184 0.000 1.105 259 F CA 1.248 59.030 58.000 -0.363 0.000 1.239 259 F CB -0.321 38.591 39.000 -0.147 0.000 0.991 259 F HN -0.074 nan 8.300 nan 0.000 0.474 260 K N 0.106 120.571 120.400 0.108 0.000 2.026 260 K HA -0.184 4.137 4.320 0.002 0.000 0.208 260 K C 1.468 178.092 176.600 0.040 0.000 1.048 260 K CA 1.764 58.091 56.287 0.067 0.000 0.929 260 K CB -0.210 32.336 32.500 0.076 0.000 0.713 260 K HN 0.111 nan 8.250 nan 0.000 0.439 261 D N 0.087 120.513 120.400 0.044 0.000 2.144 261 D HA -0.139 4.502 4.640 0.002 0.000 0.200 261 D C 1.586 177.899 176.300 0.022 0.000 0.978 261 D CA 0.777 54.815 54.000 0.062 0.000 0.833 261 D CB -0.195 40.702 40.800 0.163 0.000 0.961 261 D HN 0.062 nan 8.370 nan 0.000 0.470 262 F N 1.164 120.991 119.950 -0.206 0.000 2.102 262 F HA -0.216 4.312 4.527 0.002 0.000 0.298 262 F C 2.544 178.280 175.800 -0.106 0.000 1.105 262 F CA 1.497 59.371 58.000 -0.211 0.000 1.239 262 F CB -0.374 38.326 39.000 -0.500 0.000 0.991 262 F HN -0.139 nan 8.300 nan 0.000 0.474 263 S N 0.106 115.810 115.700 0.006 0.000 2.359 263 S HA -0.294 4.178 4.470 0.002 0.000 0.222 263 S C 2.150 176.717 174.600 -0.055 0.000 1.038 263 S CA 2.081 60.274 58.200 -0.011 0.000 1.051 263 S CB -0.418 62.778 63.200 -0.006 0.000 0.944 263 S HN 0.467 nan 8.310 nan 0.000 0.433 264 K N 0.681 121.052 120.400 -0.048 0.000 2.032 264 K HA -0.038 4.284 4.320 0.002 0.000 0.209 264 K C 2.414 178.969 176.600 -0.075 0.000 1.048 264 K CA 1.348 57.605 56.287 -0.049 0.000 0.927 264 K CB -0.449 32.037 32.500 -0.023 0.000 0.712 264 K HN 0.451 nan 8.250 nan 0.000 0.441 265 A N 0.502 123.260 122.820 -0.104 0.000 1.930 265 A HA -0.147 4.174 4.320 0.002 0.000 0.217 265 A C 1.995 179.503 177.584 -0.127 0.000 1.175 265 A CA 1.058 53.029 52.037 -0.111 0.000 0.627 265 A CB -0.647 18.280 19.000 -0.121 0.000 0.815 265 A HN 0.354 nan 8.150 nan 0.000 0.443 266 F N 0.290 119.963 119.950 -0.461 0.000 2.113 266 F HA -0.138 4.391 4.527 0.002 0.000 0.297 266 F C 2.365 178.063 175.800 -0.168 0.000 1.103 266 F CA 1.882 59.620 58.000 -0.436 0.000 1.248 266 F CB -0.021 38.529 39.000 -0.750 0.000 0.999 266 F HN 0.412 nan 8.300 nan 0.000 0.475 267 E N 0.707 120.820 120.200 -0.146 0.000 2.038 267 E HA -0.334 4.017 4.350 0.002 0.000 0.195 267 E C 2.282 178.783 176.600 -0.165 0.000 1.000 267 E CA 1.762 58.068 56.400 -0.155 0.000 0.803 267 E CB -0.276 29.366 29.700 -0.096 0.000 0.750 267 E HN 0.375 nan 8.360 nan 0.000 0.448 268 K N 0.301 120.626 120.400 -0.125 0.000 2.059 268 K HA -0.237 4.084 4.320 0.002 0.000 0.212 268 K C 2.331 178.854 176.600 -0.129 0.000 1.050 268 K CA 1.664 57.885 56.287 -0.109 0.000 0.927 268 K CB -0.359 32.102 32.500 -0.065 0.000 0.714 268 K HN 0.215 nan 8.250 nan 0.000 0.447 269 L N 1.268 122.429 121.223 -0.103 0.000 2.043 269 L HA -0.163 4.178 4.340 0.002 0.000 0.212 269 L C 1.964 178.760 176.870 -0.123 0.000 1.075 269 L CA 1.662 56.473 54.840 -0.048 0.000 0.752 269 L CB -0.242 41.837 42.059 0.035 0.000 0.891 269 L HN 0.276 nan 8.230 nan 0.000 0.432 270 L N -1.106 119.992 121.223 -0.208 0.000 2.313 270 L HA -0.071 4.270 4.340 0.002 0.000 0.214 270 L C 1.910 178.703 176.870 -0.130 0.000 1.119 270 L CA 0.847 55.581 54.840 -0.178 0.000 0.809 270 L CB -0.337 41.578 42.059 -0.241 0.000 0.933 270 L HN 0.365 nan 8.230 nan 0.000 0.449 271 E N -0.843 119.269 120.200 -0.148 0.000 2.481 271 E HA 0.055 4.406 4.350 0.002 0.000 0.198 271 E C -0.047 176.403 176.600 -0.251 0.000 1.027 271 E CA -0.379 55.968 56.400 -0.087 0.000 0.900 271 E CB 0.339 30.049 29.700 0.017 0.000 0.993 271 E HN 0.336 nan 8.360 nan 0.000 0.482 272 N N 0.766 119.199 118.700 -0.445 0.000 2.458 272 N HA 0.007 4.748 4.740 0.002 0.000 0.258 272 N C 0.950 175.772 175.510 -1.147 0.000 1.219 272 N CA 1.298 53.762 53.050 -0.977 0.000 0.902 272 N CB 1.123 38.735 38.487 -1.459 0.000 1.076 272 N HN 0.314 nan 8.380 nan 0.000 0.455 273 G N 1.076 109.222 108.800 -1.089 0.000 2.157 273 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 273 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 273 G C -0.026 174.758 174.900 -0.194 0.000 0.979 273 G CA -0.057 44.818 45.100 -0.374 0.000 0.650 273 G HN 0.545 nan 8.290 nan 0.000 0.529 274 I N 1.320 121.690 120.570 -0.333 0.000 2.433 274 I HA 0.433 4.604 4.170 0.002 0.000 0.292 274 I C 0.032 175.817 176.117 -0.553 0.000 1.001 274 I CA -0.790 60.226 61.300 -0.472 0.000 1.119 274 I CB 2.142 39.787 38.000 -0.593 0.000 1.289 274 I HN -0.034 nan 8.210 nan 0.000 0.438 275 T N 5.897 120.133 114.554 -0.531 0.000 2.744 275 T HA 0.468 4.819 4.350 0.002 0.000 0.291 275 T C -0.551 173.840 174.700 -0.514 0.000 0.957 275 T CA -0.163 61.707 62.100 -0.384 0.000 1.002 275 T CB 0.209 68.946 68.868 -0.217 0.000 0.919 275 T HN 0.121 nan 8.240 nan 0.000 0.468 276 F N 4.547 124.451 119.950 -0.077 0.000 2.332 276 F HA 0.380 4.908 4.527 0.002 0.000 0.368 276 F C -1.707 174.054 175.800 -0.066 0.000 1.110 276 F CA -2.607 55.344 58.000 -0.082 0.000 1.087 276 F CB 0.467 39.394 39.000 -0.122 0.000 1.235 276 F HN 0.352 nan 8.300 nan 0.000 0.470 277 P HA -0.002 nan 4.420 nan 0.000 0.269 277 P C 0.886 178.216 177.300 0.050 0.000 1.217 277 P CA -0.232 62.897 63.100 0.048 0.000 0.783 277 P CB 0.561 32.283 31.700 0.037 0.000 0.898 278 K N 0.602 121.016 120.400 0.023 0.000 2.362 278 K HA -0.122 4.199 4.320 0.002 0.000 0.200 278 K C 0.952 177.552 176.600 -0.001 0.000 1.046 278 K CA 1.774 58.065 56.287 0.006 0.000 0.952 278 K CB -1.258 31.241 32.500 -0.001 0.000 0.753 278 K HN 0.706 nan 8.250 nan 0.000 0.466 279 D N 0.002 120.408 120.400 0.009 0.000 2.348 279 D HA 0.133 4.774 4.640 0.002 0.000 0.211 279 D C 0.759 177.063 176.300 0.005 0.000 0.998 279 D CA 0.451 54.455 54.000 0.007 0.000 0.873 279 D CB -0.182 40.626 40.800 0.014 0.000 0.925 279 D HN 0.513 nan 8.370 nan 0.000 0.524 280 A N 2.415 125.242 122.820 0.011 0.000 2.561 280 A HA 0.288 4.609 4.320 0.002 0.000 0.234 280 A C -1.888 175.650 177.584 -0.077 0.000 1.055 280 A CA -0.739 51.296 52.037 -0.003 0.000 0.756 280 A CB -0.371 18.659 19.000 0.051 0.000 0.986 280 A HN 0.179 nan 8.150 nan 0.000 0.505 281 P HA 0.151 nan 4.420 nan 0.000 0.272 281 P C 0.039 177.142 177.300 -0.328 0.000 1.223 281 P CA -0.206 62.796 63.100 -0.162 0.000 0.784 281 P CB 0.508 32.134 31.700 -0.125 0.000 0.923 282 S N 2.526 118.055 115.700 -0.284 0.000 2.580 282 S HA 0.162 4.633 4.470 0.002 0.000 0.266 282 S C -2.034 172.245 174.600 -0.535 0.000 1.354 282 S CA -0.480 57.519 58.200 -0.336 0.000 1.008 282 S CB -0.900 62.168 63.200 -0.220 0.000 0.898 282 S HN 0.423 nan 8.310 nan 0.000 0.555 283 P HA 0.138 nan 4.420 nan 0.000 0.268 283 P C -0.835 176.236 177.300 -0.380 0.000 1.204 283 P CA 0.241 63.025 63.100 -0.527 0.000 0.768 283 P CB 0.123 31.595 31.700 -0.380 0.000 0.842 284 F N 2.279 122.076 119.950 -0.256 0.000 2.375 284 F HA 0.404 4.932 4.527 0.002 0.000 0.333 284 F C 0.942 176.436 175.800 -0.510 0.000 1.104 284 F CA -0.678 57.088 58.000 -0.391 0.000 1.149 284 F CB 0.598 39.385 39.000 -0.355 0.000 1.190 284 F HN 0.080 nan 8.300 nan 0.000 0.533 285 I N 3.239 123.610 120.570 -0.332 0.000 2.420 285 I HA 0.225 4.396 4.170 0.002 0.000 0.282 285 I C -0.812 175.117 176.117 -0.313 0.000 1.019 285 I CA -0.311 60.815 61.300 -0.289 0.000 1.130 285 I CB 0.459 38.366 38.000 -0.155 0.000 1.262 285 I HN 0.313 nan 8.210 nan 0.000 0.454 286 F N 5.376 125.354 119.950 0.046 0.000 2.418 286 F HA 0.334 4.862 4.527 0.002 0.000 0.341 286 F C 1.030 176.647 175.800 -0.305 0.000 1.120 286 F CA -0.461 57.419 58.000 -0.200 0.000 1.232 286 F CB 0.427 39.001 39.000 -0.711 0.000 1.175 286 F HN 0.244 nan 8.300 nan 0.000 0.569 287 K N 0.970 121.313 120.400 -0.096 0.000 2.154 287 K HA 0.322 4.643 4.320 0.002 0.000 0.264 287 K C 0.230 176.721 176.600 -0.181 0.000 1.008 287 K CA -0.512 55.723 56.287 -0.087 0.000 0.937 287 K CB 0.881 33.373 32.500 -0.013 0.000 1.002 287 K HN 0.755 nan 8.250 nan 0.000 0.469 288 T N -1.563 112.995 114.554 0.006 0.000 2.788 288 T HA 0.193 4.544 4.350 0.002 0.000 0.280 288 T C 1.753 176.541 174.700 0.147 0.000 0.984 288 T CA -0.799 61.399 62.100 0.164 0.000 0.972 288 T CB 0.492 69.450 68.868 0.150 0.000 1.039 288 T HN 0.435 nan 8.240 nan 0.000 0.530 289 L N 0.070 121.412 121.223 0.198 0.000 1.990 289 L HA -0.149 4.192 4.340 0.002 0.000 0.213 289 L C 3.047 179.967 176.870 0.084 0.000 1.072 289 L CA 2.332 57.248 54.840 0.128 0.000 0.755 289 L CB -0.723 41.402 42.059 0.111 0.000 0.889 289 L HN 0.938 nan 8.230 nan 0.000 0.432 290 E N 0.449 120.699 120.200 0.083 0.000 2.130 290 E HA -0.268 4.083 4.350 0.002 0.000 0.196 290 E C 1.888 178.520 176.600 0.054 0.000 0.998 290 E CA 1.629 58.067 56.400 0.064 0.000 0.806 290 E CB 0.040 29.779 29.700 0.065 0.000 0.738 290 E HN 0.512 nan 8.360 nan 0.000 0.459 291 E N -0.219 120.013 120.200 0.055 0.000 2.274 291 E HA -0.154 4.197 4.350 0.002 0.000 0.194 291 E C 1.883 178.506 176.600 0.037 0.000 0.996 291 E CA 0.778 57.203 56.400 0.042 0.000 0.840 291 E CB 0.086 29.807 29.700 0.036 0.000 0.772 291 E HN 0.409 nan 8.360 nan 0.000 0.491 292 Q N -0.649 119.175 119.800 0.041 0.000 2.392 292 Q HA 0.107 4.449 4.340 0.002 0.000 0.203 292 Q C 0.803 176.823 176.000 0.034 0.000 0.917 292 Q CA 0.365 56.189 55.803 0.035 0.000 0.939 292 Q CB 0.989 29.747 28.738 0.033 0.000 1.063 292 Q HN 0.332 nan 8.270 nan 0.000 0.516 293 G N 0.810 109.632 108.800 0.037 0.000 2.176 293 G HA2 -0.231 3.730 3.960 0.002 0.000 0.252 293 G HA3 -0.231 3.730 3.960 0.002 0.000 0.252 293 G C -0.365 174.556 174.900 0.034 0.000 1.024 293 G CA -0.037 45.083 45.100 0.034 0.000 0.755 293 G HN 0.094 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.247 121.223 0.041 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.864 54.840 0.040 0.000 0.813 294 L CB 0.000 42.085 42.059 0.044 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502