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 1ml2_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WYTSGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRCGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE ADYVRTFFQR LNMNDREVVA LMGAHALGKT HLKNSGYEGP WGAANNVFTN DATA SEQUENCE EFYLNLLNED WKLEKNDANN EQWDSKSGYM MLPTDYSLIQ DPKYLSIVKE DATA SEQUENCE YANDQDKFFK DFSKAFEKLL ENGITFPKDA PSPFIFKTLE EQGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.687 174.700 -0.021 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 T N 3.248 117.787 114.554 -0.025 0.000 2.926 2 T HA 0.483 4.832 4.350 -0.001 0.000 0.307 2 T C -2.415 172.259 174.700 -0.043 0.000 1.059 2 T CA -0.683 61.398 62.100 -0.032 0.000 1.122 2 T CB -0.386 68.463 68.868 -0.033 0.000 0.972 2 T HN 0.488 nan 8.240 nan 0.000 0.545 3 P HA 0.133 nan 4.420 nan 0.000 0.263 3 P C -0.675 176.564 177.300 -0.103 0.000 1.175 3 P CA 0.093 63.154 63.100 -0.065 0.000 0.761 3 P CB 0.090 31.755 31.700 -0.059 0.000 0.794 4 L N 0.862 121.994 121.223 -0.152 0.000 2.322 4 L HA 0.687 5.026 4.340 -0.001 0.000 0.279 4 L C -0.524 176.067 176.870 -0.464 0.000 1.036 4 L CA -1.214 53.466 54.840 -0.267 0.000 0.807 4 L CB 1.366 43.271 42.059 -0.256 0.000 1.226 4 L HN -0.032 nan 8.230 nan 0.000 0.433 5 V N 2.168 121.823 119.914 -0.431 0.000 2.394 5 V HA 0.332 4.451 4.120 -0.001 0.000 0.282 5 V C -0.326 175.423 176.094 -0.575 0.000 1.031 5 V CA -0.350 61.694 62.300 -0.427 0.000 0.881 5 V CB 0.920 32.604 31.823 -0.231 0.000 0.982 5 V HN 0.658 nan 8.190 nan 0.000 0.451 6 H N 3.730 122.557 119.070 -0.405 0.000 2.673 6 H HA 0.409 4.964 4.556 -0.001 0.000 0.293 6 H C -0.538 174.390 175.328 -0.666 0.000 1.065 6 H CA -0.429 55.136 56.048 -0.805 0.000 1.236 6 H CB 1.599 30.448 29.762 -1.522 0.000 1.389 6 H HN 0.372 nan 8.280 nan 0.000 0.481 7 V N 2.630 122.384 119.914 -0.266 0.000 2.432 7 V HA 0.293 4.412 4.120 -0.001 0.000 0.275 7 V C 0.905 176.980 176.094 -0.032 0.000 1.043 7 V CA -0.921 61.279 62.300 -0.166 0.000 0.925 7 V CB 1.021 32.793 31.823 -0.085 0.000 0.985 7 V HN 0.860 nan 8.190 nan 0.000 0.466 8 A N 4.152 126.879 122.820 -0.155 0.000 2.520 8 A HA 0.429 4.748 4.320 -0.001 0.000 0.245 8 A C 0.519 178.119 177.584 0.027 0.000 1.072 8 A CA 0.308 52.306 52.037 -0.065 0.000 0.761 8 A CB 0.263 19.076 19.000 -0.312 0.000 1.004 8 A HN 0.853 nan 8.150 nan 0.000 0.499 9 S N 2.664 118.408 115.700 0.073 0.000 2.733 9 S HA 0.432 4.901 4.470 -0.001 0.000 0.307 9 S C -0.408 174.254 174.600 0.105 0.000 1.127 9 S CA -0.623 57.626 58.200 0.081 0.000 1.097 9 S CB 0.390 63.642 63.200 0.087 0.000 1.003 9 S HN 0.754 nan 8.310 nan 0.000 0.477 10 V N 4.956 124.942 119.914 0.119 0.000 2.644 10 V HA 0.017 4.136 4.120 -0.001 0.000 0.305 10 V C 0.588 176.815 176.094 0.222 0.000 1.053 10 V CA 0.132 62.544 62.300 0.187 0.000 1.186 10 V CB -0.229 31.705 31.823 0.185 0.000 0.895 10 V HN 0.819 nan 8.190 nan 0.000 0.490 11 E N 3.423 123.824 120.200 0.336 0.000 2.558 11 E HA 0.012 4.361 4.350 -0.001 0.000 0.255 11 E C 0.249 176.961 176.600 0.186 0.000 0.968 11 E CA -0.008 56.576 56.400 0.306 0.000 0.939 11 E CB 0.051 30.046 29.700 0.492 0.000 0.921 11 E HN 0.487 nan 8.360 nan 0.000 0.477 12 K N 2.389 122.864 120.400 0.126 0.000 2.438 12 K HA -0.070 4.249 4.320 -0.001 0.000 0.270 12 K C 0.940 177.545 176.600 0.008 0.000 1.095 12 K CA 1.319 57.646 56.287 0.067 0.000 1.174 12 K CB -0.572 31.962 32.500 0.056 0.000 0.830 12 K HN 0.702 nan 8.250 nan 0.000 0.487 13 G N 3.597 112.403 108.800 0.011 0.000 2.166 13 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 13 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 13 G C -0.238 174.608 174.900 -0.090 0.000 0.986 13 G CA 0.328 45.408 45.100 -0.033 0.000 0.683 13 G HN 0.545 nan 8.290 nan 0.000 0.527 14 R N 0.373 120.838 120.500 -0.058 0.000 2.428 14 R HA 0.749 5.088 4.340 -0.001 0.000 0.294 14 R C 0.514 176.914 176.300 0.167 0.000 1.000 14 R CA 0.271 56.293 56.100 -0.130 0.000 0.960 14 R CB 1.542 31.685 30.300 -0.262 0.000 1.076 14 R HN 0.687 nan 8.270 nan 0.000 0.475 15 S N 0.253 116.036 115.700 0.139 0.000 2.740 15 S HA 0.210 4.679 4.470 -0.001 0.000 0.300 15 S C 0.909 175.682 174.600 0.289 0.000 1.147 15 S CA -0.826 57.538 58.200 0.274 0.000 0.871 15 S CB 0.719 64.005 63.200 0.142 0.000 1.173 15 S HN 0.701 nan 8.310 nan 0.000 0.510 16 Y N 0.874 121.111 120.300 -0.106 0.000 2.102 16 Y HA -0.271 4.278 4.550 -0.001 0.000 0.280 16 Y C 2.518 178.371 175.900 -0.078 0.000 1.178 16 Y CA 2.606 60.392 58.100 -0.523 0.000 1.146 16 Y CB -0.288 37.848 38.460 -0.539 0.000 0.968 16 Y HN 0.960 nan 8.280 nan 0.000 0.504 17 E N 0.082 120.256 120.200 -0.044 0.000 2.070 17 E HA -0.306 4.043 4.350 -0.001 0.000 0.197 17 E C 1.545 178.070 176.600 -0.127 0.000 1.004 17 E CA 2.129 58.465 56.400 -0.107 0.000 0.805 17 E CB -0.305 29.391 29.700 -0.006 0.000 0.744 17 E HN 0.701 nan 8.360 nan 0.000 0.451 18 D N -0.696 119.628 120.400 -0.127 0.000 2.104 18 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 18 D C 1.642 177.843 176.300 -0.164 0.000 0.994 18 D CA 1.603 55.476 54.000 -0.212 0.000 0.830 18 D CB -0.226 40.206 40.800 -0.614 0.000 0.959 18 D HN 0.258 nan 8.370 nan 0.000 0.452 19 F N 0.190 120.166 119.950 0.043 0.000 2.259 19 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 19 F C 2.466 178.017 175.800 -0.416 0.000 1.088 19 F CA 0.477 58.466 58.000 -0.018 0.000 1.358 19 F CB -0.244 38.957 39.000 0.335 0.000 1.040 19 F HN -0.131 nan 8.300 nan 0.000 0.505 20 Q N 1.174 120.835 119.800 -0.232 0.000 2.167 20 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 20 Q C 1.825 177.678 176.000 -0.245 0.000 0.970 20 Q CA 1.626 57.215 55.803 -0.358 0.000 0.855 20 Q CB -0.191 28.319 28.738 -0.379 0.000 0.911 20 Q HN 0.278 nan 8.270 nan 0.000 0.438 21 K N -0.893 119.390 120.400 -0.196 0.000 2.097 21 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 21 K C 1.949 178.335 176.600 -0.357 0.000 1.050 21 K CA 1.359 57.574 56.287 -0.120 0.000 0.938 21 K CB 0.000 32.533 32.500 0.054 0.000 0.718 21 K HN 0.077 nan 8.250 nan 0.000 0.442 22 V N 0.672 120.166 119.914 -0.700 0.000 2.358 22 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 22 V C 2.041 177.811 176.094 -0.540 0.000 1.047 22 V CA 1.632 63.321 62.300 -1.018 0.000 1.035 22 V CB -0.601 30.672 31.823 -0.916 0.000 0.658 22 V HN 0.284 nan 8.190 nan 0.000 0.452 23 Y N 2.007 121.926 120.300 -0.635 0.000 2.097 23 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 23 Y C 2.559 178.271 175.900 -0.312 0.000 1.152 23 Y CA 2.282 60.045 58.100 -0.562 0.000 1.136 23 Y CB -0.287 37.689 38.460 -0.806 0.000 0.975 23 Y HN 0.287 nan 8.280 nan 0.000 0.498 24 N N 0.622 119.348 118.700 0.042 0.000 2.104 24 N HA -0.205 4.535 4.740 -0.001 0.000 0.190 24 N C 1.943 177.432 175.510 -0.035 0.000 1.024 24 N CA 1.520 54.605 53.050 0.059 0.000 0.853 24 N CB -0.854 37.675 38.487 0.069 0.000 1.008 24 N HN 0.572 nan 8.380 nan 0.000 0.424 25 A N 1.034 123.822 122.820 -0.053 0.000 1.877 25 A HA -0.072 4.247 4.320 -0.001 0.000 0.216 25 A C 2.329 179.869 177.584 -0.073 0.000 1.186 25 A CA 0.984 53.023 52.037 0.004 0.000 0.620 25 A CB -0.690 18.416 19.000 0.177 0.000 0.822 25 A HN 0.225 nan 8.150 nan 0.000 0.443 26 I N -0.251 120.231 120.570 -0.147 0.000 2.179 26 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 26 I C 2.987 179.063 176.117 -0.069 0.000 1.088 26 I CA 1.144 62.390 61.300 -0.090 0.000 1.357 26 I CB -0.389 37.494 38.000 -0.195 0.000 1.051 26 I HN 0.358 nan 8.210 nan 0.000 0.409 27 A N 0.775 123.458 122.820 -0.229 0.000 1.933 27 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 27 A C 2.301 179.866 177.584 -0.033 0.000 1.175 27 A CA 1.433 53.365 52.037 -0.175 0.000 0.628 27 A CB -0.801 18.062 19.000 -0.228 0.000 0.814 27 A HN 0.393 nan 8.150 nan 0.000 0.444 28 L N -0.966 120.244 121.223 -0.022 0.000 2.093 28 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 28 L C 2.609 179.484 176.870 0.008 0.000 1.085 28 L CA 1.753 56.596 54.840 0.004 0.000 0.755 28 L CB -0.307 41.753 42.059 0.002 0.000 0.904 28 L HN 0.438 nan 8.230 nan 0.000 0.435 29 K N 0.489 120.881 120.400 -0.013 0.000 2.155 29 K HA -0.125 4.194 4.320 -0.001 0.000 0.203 29 K C 2.141 178.833 176.600 0.155 0.000 1.052 29 K CA 0.884 57.139 56.287 -0.054 0.000 0.948 29 K CB 0.051 32.329 32.500 -0.369 0.000 0.728 29 K HN 0.223 nan 8.250 nan 0.000 0.448 30 L N 0.583 121.960 121.223 0.258 0.000 2.083 30 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 30 L C 2.796 179.761 176.870 0.158 0.000 1.083 30 L CA 1.259 56.239 54.840 0.234 0.000 0.752 30 L CB -0.345 41.761 42.059 0.079 0.000 0.899 30 L HN 0.252 nan 8.230 nan 0.000 0.433 31 R N 0.052 120.614 120.500 0.104 0.000 2.073 31 R HA -0.208 4.132 4.340 -0.001 0.000 0.229 31 R C 2.215 178.571 176.300 0.093 0.000 1.120 31 R CA 1.543 57.695 56.100 0.088 0.000 0.967 31 R CB 0.022 30.360 30.300 0.063 0.000 0.862 31 R HN 0.182 nan 8.270 nan 0.000 0.436 32 E N 1.129 121.376 120.200 0.079 0.000 2.047 32 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 32 E C -0.088 176.565 176.600 0.088 0.000 0.987 32 E CA 1.419 57.856 56.400 0.062 0.000 0.799 32 E CB -0.103 29.608 29.700 0.019 0.000 0.752 32 E HN 0.212 nan 8.360 nan 0.000 0.449 33 D N 1.688 122.170 120.400 0.136 0.000 2.845 33 D HA -0.012 4.628 4.640 -0.001 0.000 0.235 33 D C 0.163 176.596 176.300 0.221 0.000 1.158 33 D CA 0.230 54.353 54.000 0.204 0.000 0.990 33 D CB -0.017 40.973 40.800 0.318 0.000 1.094 33 D HN 0.391 nan 8.370 nan 0.000 0.486 34 D N -0.365 120.108 120.400 0.120 0.000 2.312 34 D HA -0.160 4.479 4.640 -0.001 0.000 0.211 34 D C 0.876 177.111 176.300 -0.108 0.000 0.964 34 D CA 0.602 54.654 54.000 0.087 0.000 0.877 34 D CB 0.167 41.049 40.800 0.137 0.000 0.924 34 D HN 0.344 nan 8.370 nan 0.000 0.515 35 E N -0.588 119.440 120.200 -0.287 0.000 2.371 35 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 35 E C 0.170 176.492 176.600 -0.465 0.000 1.012 35 E CA -0.357 55.559 56.400 -0.805 0.000 0.860 35 E CB -0.204 29.127 29.700 -0.615 0.000 0.811 35 E HN 0.362 nan 8.360 nan 0.000 0.502 36 Y N 2.655 122.770 120.300 -0.308 0.000 2.904 36 Y HA -0.180 4.369 4.550 -0.001 0.000 0.336 36 Y C 0.438 176.154 175.900 -0.305 0.000 1.263 36 Y CA 0.464 58.352 58.100 -0.353 0.000 1.547 36 Y CB 0.263 38.306 38.460 -0.694 0.000 1.272 36 Y HN -0.008 nan 8.280 nan 0.000 0.596 37 D N 5.200 124.961 120.400 -1.066 0.000 2.737 37 D HA -0.306 4.334 4.640 -0.001 0.000 0.238 37 D C -0.526 175.606 176.300 -0.280 0.000 1.157 37 D CA 1.407 54.961 54.000 -0.744 0.000 0.694 37 D CB -1.371 38.922 40.800 -0.845 0.000 1.021 37 D HN 0.835 nan 8.370 nan 0.000 0.420 38 N N 0.583 119.172 118.700 -0.185 0.000 2.725 38 N HA -0.295 4.444 4.740 -0.001 0.000 0.251 38 N C 0.018 175.645 175.510 0.194 0.000 1.031 38 N CA 1.322 54.393 53.050 0.035 0.000 0.720 38 N CB -1.442 37.066 38.487 0.036 0.000 0.930 38 N HN 0.644 nan 8.380 nan 0.000 0.543 39 Y N -3.328 116.946 120.300 -0.043 0.000 4.668 39 Y HA -0.300 4.250 4.550 -0.001 0.000 0.234 39 Y C 1.644 177.553 175.900 0.016 0.000 1.056 39 Y CA 0.927 59.028 58.100 0.003 0.000 2.025 39 Y CB -2.082 36.385 38.460 0.012 0.000 1.613 39 Y HN 0.452 nan 8.280 nan 0.000 0.653 40 I N -0.377 120.240 120.570 0.078 0.000 2.500 40 I HA 0.081 4.250 4.170 -0.001 0.000 0.252 40 I C 1.696 177.872 176.117 0.098 0.000 1.142 40 I CA 1.251 62.600 61.300 0.081 0.000 1.451 40 I CB -0.327 37.704 38.000 0.051 0.000 1.093 40 I HN 0.533 nan 8.210 nan 0.000 0.430 41 G N -0.359 108.503 108.800 0.103 0.000 2.712 41 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.683 41 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.683 41 G C -0.282 174.703 174.900 0.141 0.000 1.320 41 G CA -0.440 44.746 45.100 0.144 0.000 0.847 41 G HN 0.122 nan 8.290 nan 0.000 0.553 42 Y N 1.612 121.891 120.300 -0.035 0.000 2.529 42 Y HA 0.208 4.758 4.550 -0.001 0.000 0.290 42 Y C 2.744 178.444 175.900 -0.334 0.000 1.177 42 Y CA 1.511 59.399 58.100 -0.353 0.000 1.305 42 Y CB 0.062 38.039 38.460 -0.805 0.000 1.047 42 Y HN 0.806 nan 8.280 nan 0.000 0.522 43 G N 1.447 110.215 108.800 -0.053 0.000 2.514 43 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 43 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 43 G C -0.570 174.313 174.900 -0.029 0.000 1.198 43 G CA 0.917 45.976 45.100 -0.068 0.000 0.780 43 G HN 0.275 nan 8.290 nan 0.000 0.565 44 P HA -0.079 nan 4.420 nan 0.000 0.215 44 P C 2.143 179.490 177.300 0.078 0.000 1.157 44 P CA 0.912 64.056 63.100 0.073 0.000 0.868 44 P CB -0.191 31.581 31.700 0.120 0.000 0.788 45 V N -0.742 119.207 119.914 0.059 0.000 2.594 45 V HA -0.186 3.934 4.120 -0.001 0.000 0.253 45 V C 2.058 178.117 176.094 -0.058 0.000 1.069 45 V CA 1.527 63.842 62.300 0.025 0.000 1.082 45 V CB -1.045 30.780 31.823 0.003 0.000 0.680 45 V HN 0.021 nan 8.190 nan 0.000 0.469 46 L N -1.082 120.074 121.223 -0.113 0.000 2.109 46 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 46 L C 2.423 179.299 176.870 0.010 0.000 1.086 46 L CA 1.115 55.867 54.840 -0.146 0.000 0.760 46 L CB -0.422 41.483 42.059 -0.258 0.000 0.910 46 L HN 0.228 nan 8.230 nan 0.000 0.437 47 V N -0.228 119.731 119.914 0.074 0.000 2.358 47 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 47 V C 2.626 178.909 176.094 0.316 0.000 1.047 47 V CA 1.655 64.078 62.300 0.206 0.000 1.035 47 V CB -0.653 31.239 31.823 0.116 0.000 0.658 47 V HN 0.450 nan 8.190 nan 0.000 0.452 48 R N -0.035 120.619 120.500 0.256 0.000 2.091 48 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 48 R C 2.393 178.907 176.300 0.357 0.000 1.136 48 R CA 1.905 58.243 56.100 0.398 0.000 0.959 48 R CB -0.372 30.111 30.300 0.305 0.000 0.856 48 R HN 0.520 nan 8.270 nan 0.000 0.437 49 L N 0.399 121.685 121.223 0.104 0.000 2.042 49 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 49 L C 2.411 179.323 176.870 0.069 0.000 1.076 49 L CA 1.768 56.566 54.840 -0.071 0.000 0.749 49 L CB -0.389 41.434 42.059 -0.394 0.000 0.893 49 L HN 0.315 nan 8.230 nan 0.000 0.432 50 A N 0.184 123.113 122.820 0.181 0.000 1.902 50 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 50 A C 2.172 179.928 177.584 0.287 0.000 1.181 50 A CA 1.666 53.849 52.037 0.245 0.000 0.623 50 A CB -1.245 17.947 19.000 0.321 0.000 0.818 50 A HN 0.852 nan 8.150 nan 0.000 0.443 51 W N -0.852 120.614 121.300 0.276 0.000 2.381 51 W HA -0.232 4.427 4.660 -0.000 0.000 0.301 51 W C 1.911 178.573 176.519 0.238 0.000 1.205 51 W CA 1.633 59.147 57.345 0.281 0.000 1.285 51 W CB -0.718 28.953 29.460 0.351 0.000 1.133 51 W HN 0.423 nan 8.180 nan 0.000 0.521 52 Y N 3.195 123.182 120.300 -0.522 0.000 2.145 52 Y HA -0.316 4.233 4.550 -0.001 0.000 0.286 52 Y C 3.199 178.850 175.900 -0.415 0.000 1.145 52 Y CA 3.957 61.646 58.100 -0.684 0.000 1.148 52 Y CB -0.609 37.725 38.460 -0.211 0.000 0.981 52 Y HN 0.030 nan 8.280 nan 0.000 0.507 53 T N -3.371 111.170 114.554 -0.023 0.000 2.746 53 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 53 T C 2.043 176.694 174.700 -0.082 0.000 1.039 53 T CA 1.625 63.608 62.100 -0.196 0.000 1.142 53 T CB -0.804 68.047 68.868 -0.029 0.000 0.866 53 T HN 0.237 nan 8.240 nan 0.000 0.444 54 S N 1.259 116.950 115.700 -0.015 0.000 2.406 54 S HA 0.156 4.626 4.470 -0.001 0.000 0.228 54 S C 2.308 176.894 174.600 -0.023 0.000 1.020 54 S CA 0.721 58.938 58.200 0.028 0.000 0.965 54 S CB -0.811 62.406 63.200 0.029 0.000 0.798 54 S HN 0.770 nan 8.310 nan 0.000 0.488 55 G N 1.516 110.150 108.800 -0.275 0.000 2.625 55 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.214 55 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.214 55 G C 1.369 176.113 174.900 -0.259 0.000 1.132 55 G CA 1.308 46.158 45.100 -0.416 0.000 0.782 55 G HN 0.626 nan 8.290 nan 0.000 0.538 56 T N -3.587 110.860 114.554 -0.178 0.000 3.085 56 T HA -0.032 4.318 4.350 -0.001 0.000 0.263 56 T C 0.947 175.691 174.700 0.072 0.000 1.127 56 T CA -0.487 61.564 62.100 -0.082 0.000 1.103 56 T CB -0.097 68.754 68.868 -0.030 0.000 0.921 56 T HN 0.224 nan 8.240 nan 0.000 0.510 57 W N 2.862 124.122 121.300 -0.067 0.000 2.170 57 W HA 0.394 5.053 4.660 -0.001 0.000 0.342 57 W C -0.546 175.938 176.519 -0.059 0.000 1.294 57 W CA -0.280 57.047 57.345 -0.030 0.000 1.246 57 W CB 0.373 29.825 29.460 -0.014 0.000 1.156 57 W HN 0.019 nan 8.180 nan 0.000 0.572 58 D N 4.688 124.628 120.400 -0.766 0.000 2.542 58 D HA 0.071 4.710 4.640 -0.001 0.000 0.252 58 D C 0.910 176.441 176.300 -1.282 0.000 1.222 58 D CA -0.423 53.124 54.000 -0.755 0.000 0.895 58 D CB 1.294 41.897 40.800 -0.327 0.000 1.207 58 D HN 0.583 nan 8.370 nan 0.000 0.558 59 K N 2.552 122.038 120.400 -1.523 0.000 2.211 59 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 59 K C 0.717 176.912 176.600 -0.676 0.000 1.047 59 K CA 1.231 56.718 56.287 -1.334 0.000 0.935 59 K CB -0.190 31.763 32.500 -0.912 0.000 0.728 59 K HN 0.389 nan 8.250 nan 0.000 0.452 60 H N 1.498 120.323 119.070 -0.409 0.000 2.389 60 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 60 H C 0.786 176.002 175.328 -0.186 0.000 1.081 60 H CA 1.774 57.680 56.048 -0.236 0.000 1.345 60 H CB 0.031 29.678 29.762 -0.193 0.000 1.393 60 H HN 0.698 nan 8.280 nan 0.000 0.520 61 D N -2.155 118.184 120.400 -0.102 0.000 2.556 61 D HA 0.031 4.671 4.640 -0.001 0.000 0.237 61 D C -0.053 176.203 176.300 -0.073 0.000 1.296 61 D CA -0.296 53.660 54.000 -0.073 0.000 0.807 61 D CB -0.514 40.257 40.800 -0.048 0.000 1.084 61 D HN 0.096 nan 8.370 nan 0.000 0.510 62 N N 0.694 119.315 118.700 -0.133 0.000 2.721 62 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 62 N C -0.863 174.740 175.510 0.156 0.000 1.072 62 N CA 1.319 54.401 53.050 0.053 0.000 0.710 62 N CB -1.614 36.958 38.487 0.140 0.000 0.993 62 N HN 0.579 nan 8.380 nan 0.000 0.547 63 T N -2.672 111.896 114.554 0.023 0.000 2.928 63 T HA 0.722 5.071 4.350 -0.001 0.000 0.284 63 T C 1.156 175.955 174.700 0.166 0.000 1.008 63 T CA 0.200 62.362 62.100 0.105 0.000 1.057 63 T CB 1.785 70.671 68.868 0.029 0.000 1.018 63 T HN 1.117 nan 8.240 nan 0.000 0.493 64 G N 0.514 109.440 108.800 0.210 0.000 2.642 64 G HA2 0.367 4.326 3.960 -0.001 0.000 0.231 64 G HA3 0.367 4.326 3.960 -0.001 0.000 0.231 64 G C 0.313 175.455 174.900 0.403 0.000 1.338 64 G CA 0.038 45.301 45.100 0.273 0.000 0.883 64 G HN 2.755 nan 8.290 nan 0.000 0.570 65 G N -2.803 106.239 108.800 0.403 0.000 2.685 65 G HA2 0.329 4.288 3.960 -0.001 0.000 0.387 65 G HA3 0.329 4.288 3.960 -0.001 0.000 0.387 65 G C 1.187 176.263 174.900 0.292 0.000 1.324 65 G CA 1.214 46.489 45.100 0.291 0.000 0.878 65 G HN 2.491 nan 8.290 nan 0.000 0.527 66 S N -1.400 114.412 115.700 0.186 0.000 2.470 66 S HA -0.007 4.462 4.470 -0.001 0.000 0.225 66 S C 1.883 176.584 174.600 0.169 0.000 1.006 66 S CA 1.630 59.980 58.200 0.249 0.000 0.934 66 S CB -0.269 63.031 63.200 0.166 0.000 0.778 66 S HN 1.300 nan 8.310 nan 0.000 0.517 67 Y N 3.053 123.327 120.300 -0.043 0.000 2.002 67 Y HA -0.155 4.394 4.550 -0.001 0.000 0.268 67 Y C 2.530 178.335 175.900 -0.157 0.000 1.177 67 Y CA 1.806 59.816 58.100 -0.150 0.000 1.111 67 Y CB -1.099 37.172 38.460 -0.314 0.000 0.952 67 Y HN 0.332 nan 8.280 nan 0.000 0.491 68 G N -1.717 106.993 108.800 -0.150 0.000 2.443 68 G HA2 0.037 3.996 3.960 -0.001 0.000 0.219 68 G HA3 0.037 3.996 3.960 -0.001 0.000 0.219 68 G C 1.480 176.228 174.900 -0.254 0.000 1.131 68 G CA 0.631 45.587 45.100 -0.240 0.000 0.775 68 G HN 1.057 nan 8.290 nan 0.000 0.547 69 G N -0.938 107.745 108.800 -0.196 0.000 2.212 69 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.267 69 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.267 69 G C 0.277 175.073 174.900 -0.174 0.000 1.002 69 G CA 0.863 45.927 45.100 -0.061 0.000 0.729 69 G HN 0.804 nan 8.290 nan 0.000 0.517 70 T N 0.016 114.212 114.554 -0.596 0.000 2.847 70 T HA 0.634 4.983 4.350 -0.001 0.000 0.291 70 T C -0.858 173.417 174.700 -0.709 0.000 0.998 70 T CA -0.352 61.492 62.100 -0.427 0.000 0.967 70 T CB 1.266 70.003 68.868 -0.218 0.000 0.954 70 T HN 0.282 nan 8.240 nan 0.000 0.441 71 Y N 0.882 121.205 120.300 0.039 0.000 2.605 71 Y HA 0.747 5.296 4.550 -0.001 0.000 0.343 71 Y C 0.206 175.988 175.900 -0.197 0.000 1.036 71 Y CA -1.657 56.348 58.100 -0.158 0.000 1.065 71 Y CB 1.698 39.916 38.460 -0.404 0.000 1.288 71 Y HN 0.448 nan 8.280 nan 0.000 0.481 72 R N 1.313 121.726 120.500 -0.145 0.000 2.412 72 R HA 0.513 4.852 4.340 -0.001 0.000 0.304 72 R C -2.265 173.888 176.300 -0.245 0.000 1.066 72 R CA -0.343 55.688 56.100 -0.116 0.000 0.923 72 R CB 0.014 30.277 30.300 -0.062 0.000 1.156 72 R HN 0.496 nan 8.270 nan 0.000 0.513 73 F N 3.196 123.042 119.950 -0.173 0.000 2.438 73 F HA 0.281 4.807 4.527 -0.001 0.000 0.356 73 F C 1.042 176.702 175.800 -0.232 0.000 1.099 73 F CA -0.333 57.502 58.000 -0.276 0.000 1.185 73 F CB 1.025 39.570 39.000 -0.758 0.000 1.115 73 F HN 0.295 nan 8.300 nan 0.000 0.526 74 K N 4.385 124.805 120.400 0.035 0.000 2.504 74 K HA -0.091 4.228 4.320 -0.001 0.000 0.278 74 K C 0.514 177.124 176.600 0.018 0.000 1.025 74 K CA 0.308 56.614 56.287 0.032 0.000 1.093 74 K CB 0.152 32.694 32.500 0.070 0.000 0.873 74 K HN 0.703 nan 8.250 nan 0.000 0.483 75 K N 3.092 123.499 120.400 0.011 0.000 3.088 75 K HA -0.224 4.095 4.320 -0.001 0.000 0.273 75 K C -0.721 175.881 176.600 0.003 0.000 1.111 75 K CA 1.109 57.407 56.287 0.018 0.000 0.803 75 K CB -1.014 31.511 32.500 0.042 0.000 1.226 75 K HN 0.835 nan 8.250 nan 0.000 0.485 76 E N -1.596 118.564 120.200 -0.067 0.000 2.228 76 E HA -0.228 4.122 4.350 -0.001 0.000 0.213 76 E C -0.240 176.346 176.600 -0.023 0.000 1.282 76 E CA 1.485 57.809 56.400 -0.127 0.000 0.707 76 E CB -1.733 27.973 29.700 0.010 0.000 1.150 76 E HN 0.486 nan 8.360 nan 0.000 0.362 77 F N -3.052 116.935 119.950 0.061 0.000 2.794 77 F HA -0.308 4.218 4.527 -0.001 0.000 0.335 77 F C 1.059 176.870 175.800 0.018 0.000 0.653 77 F CA 1.168 59.170 58.000 0.003 0.000 1.266 77 F CB -1.829 37.132 39.000 -0.065 0.000 1.666 77 F HN 0.466 nan 8.300 nan 0.000 0.314 78 N N 0.467 119.258 118.700 0.153 0.000 2.575 78 N HA 0.206 4.946 4.740 -0.001 0.000 0.275 78 N C -0.587 174.978 175.510 0.092 0.000 1.202 78 N CA 0.089 53.205 53.050 0.110 0.000 0.945 78 N CB 0.107 38.643 38.487 0.081 0.000 1.247 78 N HN 0.384 nan 8.380 nan 0.000 0.510 79 D N -0.688 119.780 120.400 0.112 0.000 2.671 79 D HA 0.279 4.918 4.640 -0.001 0.000 0.232 79 D C -1.758 174.617 176.300 0.125 0.000 1.114 79 D CA -2.137 51.927 54.000 0.107 0.000 0.858 79 D CB 2.059 42.927 40.800 0.114 0.000 1.544 79 D HN -0.036 nan 8.370 nan 0.000 0.471 80 P HA -0.142 nan 4.420 nan 0.000 0.225 80 P C 0.928 178.340 177.300 0.187 0.000 1.148 80 P CA 0.845 64.025 63.100 0.133 0.000 0.779 80 P CB 0.135 31.898 31.700 0.106 0.000 0.780 81 S N 0.952 116.773 115.700 0.202 0.000 2.395 81 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 81 S C 1.515 176.291 174.600 0.292 0.000 1.027 81 S CA 1.169 59.536 58.200 0.279 0.000 0.965 81 S CB -1.100 62.272 63.200 0.286 0.000 0.812 81 S HN 0.248 nan 8.310 nan 0.000 0.482 82 N N 1.300 120.116 118.700 0.194 0.000 2.159 82 N HA 0.379 5.118 4.740 -0.001 0.000 0.217 82 N C 0.110 175.692 175.510 0.121 0.000 1.223 82 N CA 0.200 53.283 53.050 0.055 0.000 0.896 82 N CB -0.145 38.433 38.487 0.152 0.000 1.064 82 N HN 0.473 nan 8.380 nan 0.000 0.518 83 A N 0.198 123.103 122.820 0.142 0.000 2.566 83 A HA 0.495 4.815 4.320 -0.001 0.000 0.245 83 A C 1.558 179.152 177.584 0.017 0.000 1.056 83 A CA 0.724 52.824 52.037 0.105 0.000 0.757 83 A CB -0.838 18.219 19.000 0.095 0.000 0.979 83 A HN 0.965 nan 8.150 nan 0.000 0.508 84 G N 1.188 109.941 108.800 -0.079 0.000 2.307 84 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.210 84 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.210 84 G C 0.925 175.682 174.900 -0.238 0.000 1.005 84 G CA 0.249 45.265 45.100 -0.140 0.000 0.634 84 G HN 0.748 nan 8.290 nan 0.000 0.496 85 L N 2.111 123.144 121.223 -0.317 0.000 2.191 85 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 85 L C 3.203 179.654 176.870 -0.698 0.000 1.103 85 L CA 1.921 56.478 54.840 -0.472 0.000 0.769 85 L CB -0.414 41.397 42.059 -0.414 0.000 0.908 85 L HN 0.605 nan 8.230 nan 0.000 0.438 86 Q N -0.036 119.150 119.800 -1.023 0.000 2.291 86 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 86 Q C 1.327 177.121 176.000 -0.344 0.000 0.976 86 Q CA 1.441 56.704 55.803 -0.900 0.000 0.875 86 Q CB -0.687 27.491 28.738 -0.933 0.000 0.927 86 Q HN 0.555 nan 8.270 nan 0.000 0.450 87 N N 1.204 119.749 118.700 -0.259 0.000 2.188 87 N HA -0.083 4.656 4.740 -0.001 0.000 0.184 87 N C 1.914 177.375 175.510 -0.080 0.000 1.018 87 N CA 1.526 54.533 53.050 -0.073 0.000 0.858 87 N CB -0.422 38.069 38.487 0.006 0.000 0.989 87 N HN 0.536 nan 8.380 nan 0.000 0.426 88 G N 0.258 108.906 108.800 -0.254 0.000 2.402 88 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 88 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 88 G C 1.230 175.958 174.900 -0.285 0.000 1.162 88 G CA 0.201 45.104 45.100 -0.328 0.000 0.777 88 G HN 0.154 nan 8.290 nan 0.000 0.539 89 F N 1.279 121.117 119.950 -0.188 0.000 2.171 89 F HA 0.086 4.612 4.527 -0.001 0.000 0.300 89 F C 2.670 178.447 175.800 -0.039 0.000 1.090 89 F CA 1.205 59.134 58.000 -0.117 0.000 1.293 89 F CB -0.179 38.711 39.000 -0.184 0.000 1.013 89 F HN 0.063 nan 8.300 nan 0.000 0.486 90 K N -0.716 119.736 120.400 0.087 0.000 2.097 90 K HA -0.196 4.123 4.320 -0.001 0.000 0.206 90 K C 2.049 178.632 176.600 -0.028 0.000 1.049 90 K CA 1.572 57.879 56.287 0.034 0.000 0.933 90 K CB -0.590 31.917 32.500 0.012 0.000 0.717 90 K HN 0.213 nan 8.250 nan 0.000 0.442 91 F N 1.689 121.476 119.950 -0.273 0.000 2.134 91 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 91 F C 1.606 177.248 175.800 -0.263 0.000 1.097 91 F CA 1.299 59.017 58.000 -0.471 0.000 1.264 91 F CB -0.061 38.451 39.000 -0.813 0.000 1.001 91 F HN -0.121 nan 8.300 nan 0.000 0.479 92 L N -0.067 121.239 121.223 0.138 0.000 2.395 92 L HA -0.079 4.261 4.340 -0.001 0.000 0.218 92 L C 2.171 179.086 176.870 0.076 0.000 1.130 92 L CA 0.662 55.578 54.840 0.125 0.000 0.826 92 L CB -0.705 41.505 42.059 0.251 0.000 0.941 92 L HN 0.173 nan 8.230 nan 0.000 0.451 93 E N 0.682 120.928 120.200 0.077 0.000 2.049 93 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 93 E C -0.538 176.072 176.600 0.018 0.000 1.007 93 E CA 1.521 57.972 56.400 0.086 0.000 0.809 93 E CB -1.109 28.622 29.700 0.051 0.000 0.749 93 E HN 0.440 nan 8.360 nan 0.000 0.450 94 P HA -0.150 nan 4.420 nan 0.000 0.218 94 P C 1.233 178.486 177.300 -0.079 0.000 1.148 94 P CA 1.025 64.058 63.100 -0.112 0.000 0.822 94 P CB 0.025 31.604 31.700 -0.201 0.000 0.784 95 I N -1.475 119.052 120.570 -0.072 0.000 2.252 95 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 95 I C 2.345 178.538 176.117 0.126 0.000 1.102 95 I CA 1.750 63.063 61.300 0.021 0.000 1.385 95 I CB -1.710 36.268 38.000 -0.037 0.000 1.064 95 I HN 0.161 nan 8.210 nan 0.000 0.414 96 H N 1.065 120.124 119.070 -0.019 0.000 2.423 96 H HA -0.111 4.445 4.556 -0.001 0.000 0.297 96 H C 2.152 177.434 175.328 -0.075 0.000 1.075 96 H CA 1.000 57.018 56.048 -0.049 0.000 1.342 96 H CB 0.400 30.149 29.762 -0.022 0.000 1.395 96 H HN 0.237 nan 8.280 nan 0.000 0.530 97 K N 0.242 120.665 120.400 0.037 0.000 2.097 97 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 97 K C 2.078 178.606 176.600 -0.121 0.000 1.050 97 K CA 1.249 57.499 56.287 -0.062 0.000 0.938 97 K CB 0.075 32.535 32.500 -0.067 0.000 0.718 97 K HN 0.395 nan 8.250 nan 0.000 0.442 98 E N -0.038 120.061 120.200 -0.168 0.000 2.152 98 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 98 E C -0.366 175.831 176.600 -0.671 0.000 0.983 98 E CA 0.721 56.866 56.400 -0.425 0.000 0.818 98 E CB 0.279 29.663 29.700 -0.527 0.000 0.758 98 E HN 0.125 nan 8.360 nan 0.000 0.467 99 F N 0.639 120.485 119.950 -0.174 0.000 2.531 99 F HA 0.301 4.827 4.527 -0.001 0.000 0.333 99 F C -1.866 173.642 175.800 -0.486 0.000 1.292 99 F CA -2.053 55.698 58.000 -0.415 0.000 1.184 99 F CB 1.625 40.224 39.000 -0.670 0.000 1.426 99 F HN -0.028 nan 8.300 nan 0.000 0.559 100 P HA -0.177 nan 4.420 nan 0.000 0.222 100 P C 1.466 178.753 177.300 -0.021 0.000 1.147 100 P CA 1.429 64.483 63.100 -0.077 0.000 0.790 100 P CB -0.044 31.631 31.700 -0.042 0.000 0.780 101 W N -0.089 121.279 121.300 0.114 0.000 2.519 101 W HA 0.152 4.811 4.660 -0.001 0.000 0.266 101 W C 0.856 177.450 176.519 0.125 0.000 1.253 101 W CA -0.470 56.930 57.345 0.092 0.000 1.274 101 W CB -1.330 28.163 29.460 0.056 0.000 1.114 101 W HN -0.150 nan 8.180 nan 0.000 0.596 102 I N 3.909 124.229 120.570 -0.416 0.000 2.575 102 I HA 0.022 4.191 4.170 -0.001 0.000 0.285 102 I C 1.140 177.272 176.117 0.024 0.000 1.085 102 I CA -0.076 61.077 61.300 -0.245 0.000 1.403 102 I CB 1.088 38.676 38.000 -0.686 0.000 1.409 102 I HN -0.106 nan 8.210 nan 0.000 0.557 103 S N 4.316 120.069 115.700 0.089 0.000 2.593 103 S HA 0.119 4.588 4.470 -0.001 0.000 0.269 103 S C 0.997 175.498 174.600 -0.165 0.000 1.334 103 S CA -0.367 57.842 58.200 0.016 0.000 1.015 103 S CB 1.547 64.742 63.200 -0.009 0.000 0.912 103 S HN 0.730 nan 8.310 nan 0.000 0.541 104 S N 2.083 117.651 115.700 -0.220 0.000 2.368 104 S HA 0.003 4.472 4.470 -0.001 0.000 0.225 104 S C 2.130 176.220 174.600 -0.850 0.000 1.030 104 S CA 1.179 59.009 58.200 -0.617 0.000 0.999 104 S CB -1.131 61.812 63.200 -0.427 0.000 0.844 104 S HN 0.954 nan 8.310 nan 0.000 0.459 105 G N 1.768 110.348 108.800 -0.367 0.000 2.418 105 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 105 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 105 G C 1.032 175.949 174.900 0.028 0.000 1.158 105 G CA 1.012 46.045 45.100 -0.111 0.000 0.771 105 G HN 0.369 nan 8.290 nan 0.000 0.545 106 D N -0.051 120.387 120.400 0.064 0.000 2.117 106 D HA -0.082 4.558 4.640 -0.001 0.000 0.197 106 D C 2.366 178.810 176.300 0.239 0.000 0.987 106 D CA 0.468 54.702 54.000 0.390 0.000 0.829 106 D CB -0.287 40.816 40.800 0.506 0.000 0.961 106 D HN 0.228 nan 8.370 nan 0.000 0.460 107 L N -0.105 121.062 121.223 -0.093 0.000 2.027 107 L HA -0.073 4.266 4.340 -0.001 0.000 0.206 107 L C 2.137 179.040 176.870 0.055 0.000 1.074 107 L CA 1.496 56.228 54.840 -0.181 0.000 0.745 107 L CB -0.795 40.986 42.059 -0.464 0.000 0.898 107 L HN 0.033 nan 8.230 nan 0.000 0.433 108 F N -0.414 119.585 119.950 0.082 0.000 2.095 108 F HA -0.278 4.248 4.527 -0.001 0.000 0.298 108 F C 2.718 178.582 175.800 0.107 0.000 1.104 108 F CA 0.958 59.029 58.000 0.119 0.000 1.232 108 F CB -0.757 38.391 39.000 0.248 0.000 0.987 108 F HN 0.326 nan 8.300 nan 0.000 0.475 109 S N 0.558 116.477 115.700 0.364 0.000 2.368 109 S HA -0.179 4.291 4.470 -0.001 0.000 0.224 109 S C 1.804 176.519 174.600 0.192 0.000 1.029 109 S CA 0.819 59.209 58.200 0.316 0.000 0.988 109 S CB -0.901 62.563 63.200 0.439 0.000 0.838 109 S HN 0.277 nan 8.310 nan 0.000 0.462 110 L N 2.890 124.116 121.223 0.005 0.000 2.131 110 L HA 0.192 4.531 4.340 -0.001 0.000 0.210 110 L C 2.354 179.090 176.870 -0.223 0.000 1.092 110 L CA 1.660 56.225 54.840 -0.457 0.000 0.759 110 L CB -1.438 40.168 42.059 -0.754 0.000 0.903 110 L HN 0.404 nan 8.230 nan 0.000 0.435 111 G N -1.070 107.681 108.800 -0.080 0.000 2.418 111 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 111 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 111 G C 1.511 176.394 174.900 -0.028 0.000 1.158 111 G CA 0.580 45.639 45.100 -0.069 0.000 0.771 111 G HN 0.568 nan 8.290 nan 0.000 0.545 112 G N 0.326 109.187 108.800 0.101 0.000 2.404 112 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.215 112 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.215 112 G C 1.781 176.851 174.900 0.283 0.000 1.174 112 G CA 1.137 46.391 45.100 0.257 0.000 0.780 112 G HN 0.304 nan 8.290 nan 0.000 0.537 113 V N 1.076 121.150 119.914 0.266 0.000 2.295 113 V HA -0.194 3.926 4.120 -0.001 0.000 0.246 113 V C 3.190 179.361 176.094 0.129 0.000 1.049 113 V CA 2.407 64.862 62.300 0.259 0.000 1.024 113 V CB -0.925 31.037 31.823 0.232 0.000 0.648 113 V HN 0.394 nan 8.190 nan 0.000 0.447 114 T N 0.390 114.925 114.554 -0.030 0.000 2.684 114 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 114 T C 2.065 176.649 174.700 -0.193 0.000 1.036 114 T CA 1.689 63.624 62.100 -0.276 0.000 1.148 114 T CB -0.489 67.994 68.868 -0.642 0.000 0.863 114 T HN 0.577 nan 8.240 nan 0.000 0.436 115 A N 1.027 123.765 122.820 -0.137 0.000 1.883 115 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 115 A C 2.614 180.150 177.584 -0.080 0.000 1.186 115 A CA 1.577 53.550 52.037 -0.108 0.000 0.624 115 A CB -1.136 17.809 19.000 -0.091 0.000 0.822 115 A HN 0.347 nan 8.150 nan 0.000 0.444 116 V N 0.079 119.932 119.914 -0.102 0.000 2.287 116 V HA -0.345 3.774 4.120 -0.001 0.000 0.248 116 V C 2.699 178.654 176.094 -0.233 0.000 1.053 116 V CA 2.377 64.517 62.300 -0.266 0.000 1.027 116 V CB -0.962 30.605 31.823 -0.427 0.000 0.646 116 V HN 0.654 nan 8.190 nan 0.000 0.447 117 Q N -0.727 119.022 119.800 -0.085 0.000 2.079 117 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 117 Q C 2.309 178.340 176.000 0.051 0.000 0.974 117 Q CA 1.285 57.092 55.803 0.007 0.000 0.840 117 Q CB -0.213 28.637 28.738 0.187 0.000 0.898 117 Q HN 0.590 nan 8.270 nan 0.000 0.430 118 E N 0.406 120.633 120.200 0.045 0.000 2.204 118 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 118 E C 1.374 177.999 176.600 0.043 0.000 0.989 118 E CA 0.863 57.290 56.400 0.045 0.000 0.824 118 E CB 0.004 29.693 29.700 -0.018 0.000 0.756 118 E HN 0.444 nan 8.360 nan 0.000 0.477 119 M N 0.171 119.786 119.600 0.025 0.000 2.608 119 M HA 0.038 4.517 4.480 -0.001 0.000 0.224 119 M C -0.257 176.103 176.300 0.100 0.000 1.204 119 M CA 0.282 55.619 55.300 0.063 0.000 0.984 119 M CB 0.021 32.663 32.600 0.071 0.000 1.691 119 M HN -0.038 nan 8.290 nan 0.000 0.469 120 Q N -1.317 118.533 119.800 0.083 0.000 2.493 120 Q HA -0.138 4.201 4.340 -0.001 0.000 0.260 120 Q C 0.489 176.578 176.000 0.149 0.000 0.905 120 Q CA 0.345 56.227 55.803 0.131 0.000 1.140 120 Q CB -2.192 26.648 28.738 0.170 0.000 1.435 120 Q HN 0.753 nan 8.270 nan 0.000 0.581 121 G N 1.144 109.880 108.800 -0.106 0.000 2.535 121 G HA2 0.520 4.479 3.960 -0.001 0.000 0.282 121 G HA3 0.520 4.479 3.960 -0.001 0.000 0.282 121 G C -2.233 172.293 174.900 -0.622 0.000 1.350 121 G CA -0.751 43.964 45.100 -0.642 0.000 1.039 121 G HN 0.043 nan 8.290 nan 0.000 0.509 122 P HA 0.199 nan 4.420 nan 0.000 0.274 122 P C -0.646 176.517 177.300 -0.228 0.000 1.231 122 P CA -0.446 62.375 63.100 -0.465 0.000 0.790 122 P CB 0.965 32.339 31.700 -0.543 0.000 0.951 123 K N 1.930 122.296 120.400 -0.057 0.000 2.401 123 K HA 0.270 4.590 4.320 -0.001 0.000 0.278 123 K C 0.156 176.758 176.600 0.002 0.000 1.018 123 K CA -0.153 56.133 56.287 -0.002 0.000 0.981 123 K CB 0.110 32.624 32.500 0.023 0.000 0.933 123 K HN 0.427 nan 8.250 nan 0.000 0.477 124 I N 5.551 126.160 120.570 0.065 0.000 2.420 124 I HA 0.233 4.403 4.170 -0.001 0.000 0.282 124 I C -2.273 173.927 176.117 0.139 0.000 1.019 124 I CA -2.944 58.418 61.300 0.104 0.000 1.130 124 I CB 1.163 39.284 38.000 0.202 0.000 1.262 124 I HN 0.149 nan 8.210 nan 0.000 0.454 125 P HA -0.003 nan 4.420 nan 0.000 0.266 125 P C -1.035 176.333 177.300 0.113 0.000 1.195 125 P CA 0.288 63.404 63.100 0.027 0.000 0.768 125 P CB 0.490 32.149 31.700 -0.068 0.000 0.838 126 W N 4.365 125.607 121.300 -0.097 0.000 3.022 126 W HA 0.471 5.130 4.660 -0.001 0.000 0.335 126 W C -1.056 175.337 176.519 -0.210 0.000 1.133 126 W CA -0.625 56.692 57.345 -0.047 0.000 1.219 126 W CB 1.689 31.279 29.460 0.217 0.000 1.409 126 W HN 0.216 nan 8.180 nan 0.000 0.507 127 R N 4.364 124.204 120.500 -1.100 0.000 2.637 127 R HA 0.610 4.949 4.340 -0.001 0.000 0.291 127 R C -0.147 175.191 176.300 -1.602 0.000 0.963 127 R CA -0.760 54.609 56.100 -1.219 0.000 0.901 127 R CB 1.270 30.929 30.300 -1.068 0.000 1.160 127 R HN 0.663 nan 8.270 nan 0.000 0.457 128 C N -0.722 117.835 119.300 -1.238 0.000 2.365 128 C HA 0.912 5.372 4.460 -0.001 0.000 0.374 128 C C 1.368 176.200 174.990 -0.264 0.000 1.318 128 C CA 0.544 59.071 59.018 -0.819 0.000 2.239 128 C CB 0.556 27.910 27.740 -0.642 0.000 2.144 128 C HN 1.048 nan 8.230 nan 0.000 0.581 129 G N 0.212 108.984 108.800 -0.045 0.000 2.229 129 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.189 129 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.189 129 G C 0.053 174.931 174.900 -0.037 0.000 1.000 129 G CA -0.303 44.808 45.100 0.018 0.000 0.663 129 G HN 0.945 nan 8.290 nan 0.000 0.493 130 R N 0.184 120.619 120.500 -0.108 0.000 2.623 130 R HA 0.450 4.789 4.340 -0.001 0.000 0.271 130 R C -0.210 175.829 176.300 -0.436 0.000 1.043 130 R CA 0.173 56.056 56.100 -0.361 0.000 1.083 130 R CB 1.222 31.382 30.300 -0.234 0.000 0.974 130 R HN 0.084 nan 8.270 nan 0.000 0.436 131 V N 3.122 122.503 119.914 -0.889 0.000 2.448 131 V HA 0.079 4.199 4.120 -0.001 0.000 0.295 131 V C -0.453 175.383 176.094 -0.432 0.000 1.025 131 V CA -0.924 61.094 62.300 -0.469 0.000 0.859 131 V CB 1.815 33.498 31.823 -0.235 0.000 0.988 131 V HN 0.679 nan 8.190 nan 0.000 0.431 132 D N 2.973 123.244 120.400 -0.215 0.000 2.493 132 D HA 0.237 4.877 4.640 -0.001 0.000 0.240 132 D C 0.703 176.937 176.300 -0.110 0.000 1.142 132 D CA 0.664 54.571 54.000 -0.155 0.000 0.872 132 D CB 0.866 41.620 40.800 -0.077 0.000 1.173 132 D HN 0.789 nan 8.370 nan 0.000 0.467 133 T N 0.015 114.506 114.554 -0.105 0.000 3.427 133 T HA 0.385 4.734 4.350 -0.001 0.000 0.306 133 T C -2.604 172.071 174.700 -0.041 0.000 1.733 133 T CA -1.783 60.291 62.100 -0.044 0.000 1.599 133 T CB 0.859 69.720 68.868 -0.012 0.000 0.964 133 T HN 0.091 nan 8.240 nan 0.000 0.701 134 P HA 0.155 nan 4.420 nan 0.000 0.272 134 P C 0.565 177.858 177.300 -0.012 0.000 1.230 134 P CA 0.385 63.470 63.100 -0.025 0.000 0.788 134 P CB 0.825 32.515 31.700 -0.015 0.000 0.949 135 E N -1.161 119.033 120.200 -0.010 0.000 4.153 135 E HA -0.232 4.117 4.350 -0.001 0.000 0.376 135 E C -0.598 176.002 176.600 0.000 0.000 0.598 135 E CA 1.140 57.539 56.400 -0.002 0.000 1.343 135 E CB -2.015 27.688 29.700 0.005 0.000 1.793 135 E HN 0.425 nan 8.360 nan 0.000 0.392 136 D N 1.645 122.041 120.400 -0.006 0.000 2.443 136 D HA 0.180 4.820 4.640 -0.001 0.000 0.281 136 D C -0.491 175.792 176.300 -0.029 0.000 1.210 136 D CA 0.566 54.566 54.000 0.001 0.000 0.875 136 D CB 0.765 41.583 40.800 0.031 0.000 1.125 136 D HN 0.341 nan 8.370 nan 0.000 0.503 137 T N -0.887 113.645 114.554 -0.036 0.000 2.922 137 T HA 0.560 4.910 4.350 -0.001 0.000 0.285 137 T C 0.249 174.925 174.700 -0.040 0.000 1.005 137 T CA -0.420 61.640 62.100 -0.067 0.000 1.061 137 T CB 1.702 70.538 68.868 -0.053 0.000 1.007 137 T HN -0.001 nan 8.240 nan 0.000 0.502 138 T N 4.583 119.112 114.554 -0.042 0.000 2.788 138 T HA 0.482 4.831 4.350 -0.001 0.000 0.296 138 T C -2.623 172.097 174.700 0.034 0.000 1.009 138 T CA -1.008 61.114 62.100 0.037 0.000 0.949 138 T CB 1.168 70.116 68.868 0.134 0.000 0.946 138 T HN 0.487 nan 8.240 nan 0.000 0.453 139 P HA 0.174 nan 4.420 nan 0.000 0.275 139 P C 0.513 177.779 177.300 -0.058 0.000 1.227 139 P CA -0.423 62.645 63.100 -0.053 0.000 0.781 139 P CB 0.677 32.360 31.700 -0.027 0.000 0.906 140 D N 1.158 121.490 120.400 -0.114 0.000 2.347 140 D HA -0.094 4.546 4.640 -0.001 0.000 0.213 140 D C -0.259 176.051 176.300 0.018 0.000 0.985 140 D CA 0.299 54.265 54.000 -0.057 0.000 0.879 140 D CB -0.795 40.019 40.800 0.022 0.000 0.919 140 D HN 0.276 nan 8.370 nan 0.000 0.526 141 N N 1.354 120.067 118.700 0.021 0.000 2.236 141 N HA 0.053 4.792 4.740 -0.001 0.000 0.274 141 N C 1.218 176.757 175.510 0.047 0.000 1.339 141 N CA 1.164 54.240 53.050 0.045 0.000 0.845 141 N CB 0.248 38.753 38.487 0.029 0.000 1.091 141 N HN 0.447 nan 8.380 nan 0.000 0.489 142 G N 2.562 111.405 108.800 0.071 0.000 2.180 142 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.263 142 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.263 142 G C 1.021 175.973 174.900 0.087 0.000 0.989 142 G CA 0.521 45.670 45.100 0.082 0.000 0.692 142 G HN 0.681 nan 8.290 nan 0.000 0.526 143 R N -1.360 119.170 120.500 0.050 0.000 2.223 143 R HA 0.316 4.655 4.340 -0.001 0.000 0.198 143 R C 0.899 177.251 176.300 0.088 0.000 0.984 143 R CA 0.132 56.257 56.100 0.043 0.000 1.018 143 R CB 0.222 30.502 30.300 -0.033 0.000 0.945 143 R HN 0.301 nan 8.270 nan 0.000 0.479 144 L N 2.442 123.649 121.223 -0.027 0.000 2.352 144 L HA 0.411 4.750 4.340 -0.001 0.000 0.269 144 L C -2.035 174.741 176.870 -0.157 0.000 1.034 144 L CA -2.259 52.502 54.840 -0.131 0.000 0.806 144 L CB 1.021 42.823 42.059 -0.429 0.000 1.244 144 L HN -0.091 nan 8.230 nan 0.000 0.447 145 P HA 0.108 nan 4.420 nan 0.000 0.271 145 P C -0.983 176.307 177.300 -0.016 0.000 1.218 145 P CA -0.435 62.344 63.100 -0.535 0.000 0.780 145 P CB 1.038 32.159 31.700 -0.965 0.000 0.901 146 D N 1.120 121.568 120.400 0.079 0.000 2.264 146 D HA 0.247 4.887 4.640 -0.001 0.000 0.249 146 D C 1.022 177.331 176.300 0.016 0.000 1.070 146 D CA -0.345 53.665 54.000 0.017 0.000 0.912 146 D CB 1.395 42.119 40.800 -0.127 0.000 1.193 146 D HN 0.359 nan 8.370 nan 0.000 0.427 147 A N 1.466 124.328 122.820 0.071 0.000 2.132 147 A HA -0.066 4.254 4.320 -0.001 0.000 0.213 147 A C 0.850 178.452 177.584 0.030 0.000 1.154 147 A CA 0.219 52.270 52.037 0.025 0.000 0.753 147 A CB 0.040 18.954 19.000 -0.144 0.000 0.826 147 A HN 0.526 nan 8.150 nan 0.000 0.469 148 D N 0.013 120.452 120.400 0.065 0.000 3.060 148 D HA 0.167 4.806 4.640 -0.001 0.000 0.245 148 D C -0.088 176.197 176.300 -0.025 0.000 1.274 148 D CA 0.002 54.050 54.000 0.079 0.000 0.864 148 D CB 0.161 41.031 40.800 0.116 0.000 1.073 148 D HN 0.004 nan 8.370 nan 0.000 0.473 149 K N 0.512 120.878 120.400 -0.057 0.000 2.349 149 K HA 0.352 4.672 4.320 -0.001 0.000 0.243 149 K C -0.067 176.599 176.600 0.109 0.000 1.058 149 K CA -0.584 55.643 56.287 -0.100 0.000 0.871 149 K CB 1.431 33.592 32.500 -0.565 0.000 1.337 149 K HN 0.174 nan 8.250 nan 0.000 0.469 150 D N -1.279 119.229 120.400 0.180 0.000 2.564 150 D HA 0.397 5.036 4.640 -0.001 0.000 0.273 150 D C 0.850 177.335 176.300 0.309 0.000 1.192 150 D CA -0.574 53.566 54.000 0.232 0.000 1.080 150 D CB 0.113 41.031 40.800 0.196 0.000 1.160 150 D HN 0.337 nan 8.370 nan 0.000 0.607 151 A N -0.229 122.762 122.820 0.285 0.000 1.902 151 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 151 A C 1.616 179.398 177.584 0.329 0.000 1.181 151 A CA 1.801 54.056 52.037 0.363 0.000 0.623 151 A CB -0.882 18.299 19.000 0.301 0.000 0.818 151 A HN 0.584 nan 8.150 nan 0.000 0.443 152 D N -1.587 118.955 120.400 0.237 0.000 2.123 152 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 152 D C 1.675 178.128 176.300 0.256 0.000 0.992 152 D CA 1.711 55.829 54.000 0.197 0.000 0.833 152 D CB -0.461 40.432 40.800 0.156 0.000 0.954 152 D HN 0.664 nan 8.370 nan 0.000 0.455 153 Y N 1.778 122.193 120.300 0.192 0.000 2.145 153 Y HA -0.220 4.330 4.550 -0.001 0.000 0.286 153 Y C 2.255 178.332 175.900 0.294 0.000 1.145 153 Y CA 1.175 59.400 58.100 0.208 0.000 1.148 153 Y CB -0.347 38.215 38.460 0.170 0.000 0.981 153 Y HN -0.227 nan 8.280 nan 0.000 0.507 154 V N 1.201 121.362 119.914 0.411 0.000 2.287 154 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 154 V C 2.558 178.949 176.094 0.495 0.000 1.053 154 V CA 2.380 64.949 62.300 0.448 0.000 1.027 154 V CB -0.813 31.289 31.823 0.464 0.000 0.646 154 V HN 0.389 nan 8.190 nan 0.000 0.447 155 R N -0.231 120.530 120.500 0.436 0.000 2.083 155 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 155 R C 2.391 178.842 176.300 0.251 0.000 1.137 155 R CA 2.269 58.590 56.100 0.368 0.000 0.951 155 R CB -0.569 29.860 30.300 0.214 0.000 0.851 155 R HN 0.526 nan 8.270 nan 0.000 0.434 156 T N 0.726 115.375 114.554 0.158 0.000 2.746 156 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 156 T C 1.312 176.028 174.700 0.026 0.000 1.039 156 T CA 1.463 63.609 62.100 0.076 0.000 1.142 156 T CB -0.394 68.502 68.868 0.047 0.000 0.866 156 T HN 0.286 nan 8.240 nan 0.000 0.444 157 F N 1.345 121.190 119.950 -0.175 0.000 2.065 157 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 157 F C 1.668 177.393 175.800 -0.126 0.000 1.112 157 F CA 1.289 59.126 58.000 -0.272 0.000 1.212 157 F CB -0.652 38.041 39.000 -0.512 0.000 0.975 157 F HN 0.127 nan 8.300 nan 0.000 0.476 158 F N 0.724 120.674 119.950 -0.000 0.000 2.546 158 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 158 F C 2.363 178.126 175.800 -0.061 0.000 1.120 158 F CA 1.093 59.079 58.000 -0.023 0.000 1.456 158 F CB -0.619 38.490 39.000 0.183 0.000 1.088 158 F HN 0.125 nan 8.300 nan 0.000 0.572 159 Q N -0.336 119.512 119.800 0.080 0.000 2.224 159 Q HA -0.185 4.154 4.340 -0.001 0.000 0.203 159 Q C 2.271 178.237 176.000 -0.056 0.000 0.970 159 Q CA 0.812 56.641 55.803 0.042 0.000 0.865 159 Q CB -0.191 28.571 28.738 0.040 0.000 0.922 159 Q HN 0.373 nan 8.270 nan 0.000 0.445 160 R N 0.529 120.921 120.500 -0.180 0.000 2.189 160 R HA -0.047 4.292 4.340 -0.001 0.000 0.223 160 R C 1.288 177.437 176.300 -0.251 0.000 1.092 160 R CA 0.705 56.652 56.100 -0.254 0.000 0.989 160 R CB 0.149 30.235 30.300 -0.357 0.000 0.876 160 R HN 0.248 nan 8.270 nan 0.000 0.457 161 L N 0.569 121.744 121.223 -0.080 0.000 2.653 161 L HA 0.107 4.446 4.340 -0.001 0.000 0.231 161 L C 0.152 177.248 176.870 0.375 0.000 1.153 161 L CA -0.202 54.792 54.840 0.257 0.000 0.933 161 L CB -0.126 42.095 42.059 0.270 0.000 1.175 161 L HN 0.234 nan 8.230 nan 0.000 0.473 162 N N 1.007 119.830 118.700 0.205 0.000 2.740 162 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 162 N C -0.484 175.131 175.510 0.175 0.000 1.062 162 N CA 0.714 53.871 53.050 0.179 0.000 0.704 162 N CB -0.378 38.256 38.487 0.245 0.000 0.968 162 N HN 0.098 nan 8.380 nan 0.000 0.547 163 M N 0.607 120.329 119.600 0.204 0.000 2.364 163 M HA 0.347 4.826 4.480 -0.001 0.000 0.334 163 M C 0.689 177.075 176.300 0.143 0.000 1.107 163 M CA -0.705 54.702 55.300 0.179 0.000 0.988 163 M CB 1.430 34.175 32.600 0.241 0.000 1.673 163 M HN 0.347 nan 8.290 nan 0.000 0.441 164 N N 0.999 119.759 118.700 0.100 0.000 2.538 164 N HA 0.248 4.987 4.740 -0.001 0.000 0.292 164 N C 0.141 175.719 175.510 0.113 0.000 1.262 164 N CA -0.367 52.742 53.050 0.098 0.000 0.976 164 N CB 0.322 38.853 38.487 0.073 0.000 1.161 164 N HN 0.356 nan 8.380 nan 0.000 0.598 165 D N -0.383 120.099 120.400 0.137 0.000 2.106 165 D HA -0.122 4.518 4.640 -0.001 0.000 0.191 165 D C 1.776 178.186 176.300 0.184 0.000 0.997 165 D CA 1.585 55.726 54.000 0.236 0.000 0.834 165 D CB -0.096 40.798 40.800 0.156 0.000 0.956 165 D HN 0.487 nan 8.370 nan 0.000 0.448 166 R N 0.409 120.982 120.500 0.121 0.000 2.081 166 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 166 R C 2.257 178.653 176.300 0.160 0.000 1.131 166 R CA 1.032 57.211 56.100 0.132 0.000 0.960 166 R CB -0.181 30.184 30.300 0.109 0.000 0.856 166 R HN 0.342 nan 8.270 nan 0.000 0.436 167 E N 0.123 120.378 120.200 0.092 0.000 2.106 167 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 167 E C 2.038 178.600 176.600 -0.063 0.000 0.984 167 E CA 1.169 57.595 56.400 0.043 0.000 0.806 167 E CB 0.066 29.788 29.700 0.036 0.000 0.750 167 E HN 0.084 nan 8.360 nan 0.000 0.458 168 V N 0.688 120.505 119.914 -0.162 0.000 2.270 168 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 168 V C 2.296 178.194 176.094 -0.326 0.000 1.043 168 V CA 1.369 63.373 62.300 -0.492 0.000 1.014 168 V CB -0.312 31.218 31.823 -0.489 0.000 0.645 168 V HN 0.142 nan 8.190 nan 0.000 0.447 169 V N 0.332 120.181 119.914 -0.108 0.000 2.343 169 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 169 V C 2.676 178.960 176.094 0.317 0.000 1.051 169 V CA 1.961 64.303 62.300 0.070 0.000 1.036 169 V CB -1.174 30.741 31.823 0.153 0.000 0.654 169 V HN 0.554 nan 8.190 nan 0.000 0.451 170 A N -0.164 122.876 122.820 0.365 0.000 1.877 170 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 170 A C 2.221 180.050 177.584 0.408 0.000 1.186 170 A CA 1.720 53.984 52.037 0.379 0.000 0.620 170 A CB -0.545 18.594 19.000 0.232 0.000 0.822 170 A HN 0.489 nan 8.150 nan 0.000 0.443 171 L N -1.840 119.459 121.223 0.128 0.000 2.083 171 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 171 L C 2.682 179.469 176.870 -0.139 0.000 1.083 171 L CA 1.537 56.410 54.840 0.056 0.000 0.752 171 L CB -0.370 41.618 42.059 -0.119 0.000 0.899 171 L HN 0.375 nan 8.230 nan 0.000 0.433 172 M N 0.011 119.401 119.600 -0.350 0.000 2.446 172 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 172 M C 1.920 177.491 176.300 -1.214 0.000 1.066 172 M CA 1.135 55.959 55.300 -0.792 0.000 1.087 172 M CB -0.628 31.607 32.600 -0.609 0.000 1.406 172 M HN 0.169 nan 8.290 nan 0.000 0.459 173 G N -0.994 107.418 108.800 -0.647 0.000 2.498 173 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.219 173 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.219 173 G C 1.489 175.884 174.900 -0.841 0.000 1.119 173 G CA 0.735 45.321 45.100 -0.858 0.000 0.766 173 G HN 0.599 nan 8.290 nan 0.000 0.552 174 A N 0.040 122.456 122.820 -0.672 0.000 2.125 174 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 174 A C 1.767 178.953 177.584 -0.663 0.000 1.156 174 A CA 0.991 52.680 52.037 -0.580 0.000 0.671 174 A CB -0.665 18.172 19.000 -0.272 0.000 0.794 174 A HN 0.611 nan 8.150 nan 0.000 0.459 175 H N -0.969 117.415 119.070 -1.145 0.000 2.567 175 H HA 0.130 4.685 4.556 -0.001 0.000 0.276 175 H C 2.118 176.916 175.328 -0.884 0.000 1.016 175 H CA 0.055 55.201 56.048 -1.503 0.000 1.186 175 H CB 0.166 28.547 29.762 -2.301 0.000 1.351 175 H HN 0.602 nan 8.280 nan 0.000 0.605 176 A N 0.767 123.270 122.820 -0.527 0.000 2.067 176 A HA -0.007 4.312 4.320 -0.001 0.000 0.219 176 A C 0.943 178.441 177.584 -0.143 0.000 1.158 176 A CA 0.421 52.296 52.037 -0.271 0.000 0.661 176 A CB -0.112 18.642 19.000 -0.411 0.000 0.801 176 A HN 0.204 nan 8.150 nan 0.000 0.452 177 L N -0.969 120.145 121.223 -0.181 0.000 2.334 177 L HA 0.563 4.902 4.340 -0.001 0.000 0.277 177 L C 1.341 178.294 176.870 0.138 0.000 1.075 177 L CA 0.083 54.908 54.840 -0.024 0.000 0.804 177 L CB 0.691 42.731 42.059 -0.033 0.000 1.174 177 L HN 0.551 nan 8.230 nan 0.000 0.438 178 G N 2.638 111.534 108.800 0.160 0.000 2.566 178 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.280 178 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.280 178 G C -0.543 174.497 174.900 0.235 0.000 1.225 178 G CA 0.479 45.704 45.100 0.209 0.000 0.966 178 G HN 1.024 nan 8.290 nan 0.000 0.560 179 K N -2.183 118.305 120.400 0.147 0.000 2.672 179 K HA 0.636 4.956 4.320 -0.001 0.000 0.295 179 K C -0.533 175.780 176.600 -0.479 0.000 1.042 179 K CA -0.240 55.878 56.287 -0.281 0.000 0.869 179 K CB 0.787 33.066 32.500 -0.367 0.000 1.541 179 K HN 1.375 nan 8.250 nan 0.000 0.396 180 T N -0.728 113.408 114.554 -0.696 0.000 2.909 180 T HA 0.452 4.801 4.350 -0.001 0.000 0.286 180 T C -0.730 173.699 174.700 -0.453 0.000 1.002 180 T CA -0.522 61.341 62.100 -0.394 0.000 1.074 180 T CB 0.449 69.129 68.868 -0.314 0.000 0.984 180 T HN 0.579 nan 8.240 nan 0.000 0.495 181 H N 1.855 120.911 119.070 -0.024 0.000 2.539 181 H HA 0.414 4.969 4.556 -0.001 0.000 0.332 181 H C 0.749 176.072 175.328 -0.008 0.000 1.031 181 H CA -0.984 55.047 56.048 -0.028 0.000 1.206 181 H CB 1.504 31.248 29.762 -0.029 0.000 1.446 181 H HN 0.470 nan 8.280 nan 0.000 0.496 182 L N 2.583 123.841 121.223 0.058 0.000 2.021 182 L HA -0.232 4.107 4.340 -0.001 0.000 0.215 182 L C 1.581 178.465 176.870 0.025 0.000 1.074 182 L CA 1.954 56.803 54.840 0.015 0.000 0.760 182 L CB -0.212 41.837 42.059 -0.016 0.000 0.889 182 L HN 0.581 nan 8.230 nan 0.000 0.433 183 K N -1.079 119.346 120.400 0.042 0.000 2.365 183 K HA -0.072 4.247 4.320 -0.001 0.000 0.199 183 K C 1.552 178.177 176.600 0.043 0.000 1.045 183 K CA 0.764 57.068 56.287 0.028 0.000 0.962 183 K CB -0.109 32.400 32.500 0.015 0.000 0.759 183 K HN 0.400 nan 8.250 nan 0.000 0.469 184 N N 0.125 118.872 118.700 0.077 0.000 2.319 184 N HA -0.066 4.673 4.740 -0.001 0.000 0.189 184 N C 1.729 177.309 175.510 0.117 0.000 1.042 184 N CA 1.612 54.715 53.050 0.089 0.000 0.879 184 N CB -0.018 38.535 38.487 0.111 0.000 1.052 184 N HN 0.108 nan 8.380 nan 0.000 0.446 185 S N -1.736 114.057 115.700 0.155 0.000 2.512 185 S HA 0.360 4.829 4.470 -0.001 0.000 0.216 185 S C 1.212 175.871 174.600 0.097 0.000 1.006 185 S CA 0.471 58.792 58.200 0.201 0.000 0.915 185 S CB 0.918 64.320 63.200 0.337 0.000 0.824 185 S HN 0.448 nan 8.310 nan 0.000 0.497 186 G N 0.195 108.983 108.800 -0.020 0.000 2.132 186 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.234 186 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.234 186 G C -0.350 174.253 174.900 -0.495 0.000 0.989 186 G CA 0.145 45.103 45.100 -0.237 0.000 0.676 186 G HN 0.535 nan 8.290 nan 0.000 0.522 187 Y N -0.638 119.653 120.300 -0.014 0.000 2.512 187 Y HA 0.698 5.247 4.550 -0.001 0.000 0.348 187 Y C 0.001 175.838 175.900 -0.105 0.000 0.990 187 Y CA -1.278 56.787 58.100 -0.058 0.000 1.033 187 Y CB 2.331 40.755 38.460 -0.061 0.000 1.259 187 Y HN 0.157 nan 8.280 nan 0.000 0.461 188 E N 1.137 121.346 120.200 0.014 0.000 2.263 188 E HA 0.713 5.062 4.350 -0.001 0.000 0.268 188 E C -0.645 175.871 176.600 -0.140 0.000 0.884 188 E CA -0.335 56.015 56.400 -0.083 0.000 0.766 188 E CB 1.742 31.406 29.700 -0.060 0.000 1.196 188 E HN 0.915 nan 8.360 nan 0.000 0.416 189 G N 3.912 112.571 108.800 -0.236 0.000 2.402 189 G HA2 0.097 4.057 3.960 -0.001 0.000 0.666 189 G HA3 0.097 4.057 3.960 -0.001 0.000 0.666 189 G C -3.102 171.566 174.900 -0.388 0.000 1.402 189 G CA -0.532 44.431 45.100 -0.228 0.000 0.920 189 G HN 0.469 nan 8.290 nan 0.000 0.651 190 P HA 0.302 nan 4.420 nan 0.000 0.282 190 P C 0.368 177.577 177.300 -0.152 0.000 1.259 190 P CA -0.607 62.367 63.100 -0.210 0.000 0.826 190 P CB 1.179 32.856 31.700 -0.038 0.000 1.064 191 W N 0.770 122.049 121.300 -0.034 0.000 2.863 191 W HA 0.179 4.838 4.660 -0.002 0.000 0.258 191 W C 0.995 177.387 176.519 -0.212 0.000 1.298 191 W CA 0.722 58.070 57.345 0.006 0.000 1.451 191 W CB 0.320 29.818 29.460 0.064 0.000 1.107 191 W HN 0.493 nan 8.180 nan 0.000 0.641 192 G N -1.614 107.064 108.800 -0.202 0.000 2.706 192 G HA2 0.438 4.397 3.960 -0.001 0.000 0.307 192 G HA3 0.438 4.397 3.960 -0.001 0.000 0.307 192 G C 0.085 174.642 174.900 -0.571 0.000 1.307 192 G CA 0.096 44.752 45.100 -0.741 0.000 0.790 192 G HN -0.130 nan 8.290 nan 0.000 0.503 193 A N -0.994 121.589 122.820 -0.396 0.000 1.943 193 A HA 0.603 4.923 4.320 -0.001 0.000 0.213 193 A C 1.724 179.304 177.584 -0.007 0.000 1.181 193 A CA 1.766 53.776 52.037 -0.046 0.000 0.653 193 A CB -0.333 18.718 19.000 0.085 0.000 0.833 193 A HN 1.775 nan 8.150 nan 0.000 0.451 194 A N 1.161 123.965 122.820 -0.026 0.000 3.094 194 A HA 0.388 4.707 4.320 -0.001 0.000 0.288 194 A C 0.440 178.029 177.584 0.008 0.000 1.519 194 A CA -0.356 51.685 52.037 0.007 0.000 1.227 194 A CB -0.779 18.230 19.000 0.015 0.000 1.175 194 A HN 0.458 nan 8.150 nan 0.000 0.568 195 N N 1.550 120.263 118.700 0.023 0.000 2.247 195 N HA -0.211 4.528 4.740 -0.001 0.000 0.189 195 N C 0.592 176.133 175.510 0.052 0.000 1.009 195 N CA 1.896 54.972 53.050 0.043 0.000 0.872 195 N CB -0.298 38.221 38.487 0.053 0.000 0.980 195 N HN 0.766 nan 8.380 nan 0.000 0.436 196 N N -0.898 117.835 118.700 0.056 0.000 2.351 196 N HA 0.166 4.905 4.740 -0.001 0.000 0.254 196 N C -1.248 174.305 175.510 0.073 0.000 1.241 196 N CA -0.397 52.693 53.050 0.066 0.000 0.883 196 N CB 0.306 38.839 38.487 0.076 0.000 1.202 196 N HN -0.092 nan 8.380 nan 0.000 0.512 197 V N 1.135 121.090 119.914 0.068 0.000 2.483 197 V HA 0.391 4.510 4.120 -0.001 0.000 0.297 197 V C -0.986 175.173 176.094 0.108 0.000 1.027 197 V CA -0.989 61.370 62.300 0.099 0.000 0.855 197 V CB 1.528 33.403 31.823 0.088 0.000 0.995 197 V HN 0.203 nan 8.190 nan 0.000 0.424 198 F N 5.558 125.509 119.950 0.001 0.000 2.466 198 F HA 0.556 5.082 4.527 -0.001 0.000 0.363 198 F C 0.745 176.639 175.800 0.156 0.000 1.109 198 F CA 0.543 58.522 58.000 -0.035 0.000 1.161 198 F CB 0.612 39.486 39.000 -0.210 0.000 1.117 198 F HN 0.719 nan 8.300 nan 0.000 0.539 199 T N 0.812 115.354 114.554 -0.020 0.000 2.681 199 T HA 0.252 4.601 4.350 -0.001 0.000 0.296 199 T C 0.034 174.796 174.700 0.103 0.000 1.157 199 T CA -0.724 61.508 62.100 0.220 0.000 1.025 199 T CB 1.191 70.126 68.868 0.112 0.000 1.441 199 T HN 0.603 nan 8.240 nan 0.000 0.504 200 N N -0.695 118.101 118.700 0.161 0.000 2.322 200 N HA 0.102 4.842 4.740 -0.001 0.000 0.216 200 N C 1.113 176.600 175.510 -0.039 0.000 1.144 200 N CA -0.431 52.604 53.050 -0.025 0.000 0.830 200 N CB 0.222 38.757 38.487 0.079 0.000 1.034 200 N HN 0.692 nan 8.380 nan 0.000 0.484 201 E N 0.652 120.806 120.200 -0.076 0.000 2.160 201 E HA -0.248 4.101 4.350 -0.001 0.000 0.195 201 E C 1.131 177.669 176.600 -0.103 0.000 0.991 201 E CA 0.929 57.288 56.400 -0.068 0.000 0.810 201 E CB -0.102 29.550 29.700 -0.079 0.000 0.742 201 E HN 0.550 nan 8.360 nan 0.000 0.466 202 F N 0.444 120.146 119.950 -0.414 0.000 2.091 202 F HA -0.293 4.234 4.527 -0.000 0.000 0.299 202 F C 1.603 177.134 175.800 -0.448 0.000 1.103 202 F CA 1.867 59.557 58.000 -0.516 0.000 1.228 202 F CB -0.525 37.944 39.000 -0.886 0.000 0.984 202 F HN 0.088 nan 8.300 nan 0.000 0.477 203 Y N -0.155 120.033 120.300 -0.187 0.000 2.263 203 Y HA -0.131 4.418 4.550 -0.002 0.000 0.292 203 Y C 2.370 178.176 175.900 -0.156 0.000 1.130 203 Y CA 1.150 59.113 58.100 -0.228 0.000 1.179 203 Y CB -0.805 37.579 38.460 -0.127 0.000 0.998 203 Y HN 0.042 nan 8.280 nan 0.000 0.532 204 L N -0.033 121.217 121.223 0.046 0.000 2.046 204 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 204 L C 1.976 178.879 176.870 0.055 0.000 1.077 204 L CA 1.205 56.071 54.840 0.044 0.000 0.747 204 L CB -0.524 41.560 42.059 0.041 0.000 0.896 204 L HN 0.264 nan 8.230 nan 0.000 0.432 205 N N 0.050 118.782 118.700 0.053 0.000 2.142 205 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 205 N C 1.953 177.696 175.510 0.389 0.000 1.023 205 N CA 1.094 54.270 53.050 0.211 0.000 0.852 205 N CB -0.352 38.286 38.487 0.250 0.000 0.998 205 N HN 0.256 nan 8.380 nan 0.000 0.424 206 L N 0.453 121.731 121.223 0.091 0.000 2.042 206 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 206 L C 2.004 178.969 176.870 0.158 0.000 1.076 206 L CA 1.066 55.899 54.840 -0.012 0.000 0.749 206 L CB -0.260 41.544 42.059 -0.426 0.000 0.893 206 L HN 0.152 nan 8.230 nan 0.000 0.432 207 L N -1.370 119.898 121.223 0.074 0.000 2.209 207 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 207 L C 1.823 178.746 176.870 0.089 0.000 1.094 207 L CA 1.149 56.024 54.840 0.059 0.000 0.790 207 L CB -0.381 41.688 42.059 0.016 0.000 0.932 207 L HN 0.327 nan 8.230 nan 0.000 0.447 208 N N -1.306 117.450 118.700 0.093 0.000 2.409 208 N HA 0.004 4.744 4.740 -0.001 0.000 0.174 208 N C 0.293 175.794 175.510 -0.015 0.000 1.037 208 N CA -0.137 52.938 53.050 0.042 0.000 0.898 208 N CB 0.515 39.021 38.487 0.032 0.000 1.010 208 N HN 0.192 nan 8.380 nan 0.000 0.445 209 E N 1.412 121.580 120.200 -0.054 0.000 2.374 209 E HA 0.086 4.435 4.350 -0.001 0.000 0.260 209 E C -0.842 175.468 176.600 -0.484 0.000 1.101 209 E CA 0.225 56.390 56.400 -0.392 0.000 0.907 209 E CB 0.601 29.805 29.700 -0.827 0.000 1.014 209 E HN 0.065 nan 8.360 nan 0.000 0.427 210 D N 1.551 121.658 120.400 -0.488 0.000 2.359 210 D HA 0.193 4.832 4.640 -0.001 0.000 0.230 210 D C -0.643 175.473 176.300 -0.306 0.000 1.118 210 D CA -0.169 53.681 54.000 -0.251 0.000 0.844 210 D CB 0.145 40.861 40.800 -0.140 0.000 1.059 210 D HN 0.150 nan 8.370 nan 0.000 0.493 211 W N 2.007 123.408 121.300 0.168 0.000 2.449 211 W HA 0.427 5.087 4.660 -0.000 0.000 0.331 211 W C 0.622 177.322 176.519 0.300 0.000 1.119 211 W CA -0.839 56.662 57.345 0.259 0.000 1.240 211 W CB 1.511 31.186 29.460 0.359 0.000 1.251 211 W HN -0.130 nan 8.180 nan 0.000 0.576 212 K N 2.604 123.297 120.400 0.488 0.000 2.507 212 K HA 0.374 4.693 4.320 -0.001 0.000 0.251 212 K C -1.444 175.095 176.600 -0.101 0.000 0.943 212 K CA -1.237 55.163 56.287 0.188 0.000 0.794 212 K CB 2.237 34.778 32.500 0.068 0.000 1.188 212 K HN 0.262 nan 8.250 nan 0.000 0.428 213 L N 4.117 124.973 121.223 -0.611 0.000 2.319 213 L HA 0.237 4.576 4.340 -0.001 0.000 0.280 213 L C -0.383 176.184 176.870 -0.505 0.000 1.099 213 L CA 0.869 55.056 54.840 -1.088 0.000 0.828 213 L CB 0.088 41.148 42.059 -1.666 0.000 1.150 213 L HN 0.761 nan 8.230 nan 0.000 0.442 214 E N 3.245 123.216 120.200 -0.382 0.000 2.437 214 E HA 0.407 4.757 4.350 -0.001 0.000 0.280 214 E C -1.501 174.999 176.600 -0.165 0.000 1.044 214 E CA -1.152 55.118 56.400 -0.217 0.000 0.826 214 E CB 1.074 30.690 29.700 -0.140 0.000 1.358 214 E HN 0.387 nan 8.360 nan 0.000 0.459 215 K N 1.143 121.471 120.400 -0.120 0.000 2.174 215 K HA 0.225 4.544 4.320 -0.001 0.000 0.275 215 K C -0.141 176.411 176.600 -0.080 0.000 1.015 215 K CA -0.471 55.758 56.287 -0.097 0.000 0.933 215 K CB 0.603 33.052 32.500 -0.086 0.000 1.025 215 K HN 0.493 nan 8.250 nan 0.000 0.463 216 N N 0.452 119.104 118.700 -0.080 0.000 2.495 216 N HA 0.064 4.803 4.740 -0.001 0.000 0.294 216 N C 0.001 175.465 175.510 -0.076 0.000 1.276 216 N CA -0.485 52.522 53.050 -0.071 0.000 0.973 216 N CB 0.309 38.753 38.487 -0.071 0.000 1.143 216 N HN 0.319 nan 8.380 nan 0.000 0.589 217 D N -1.451 118.908 120.400 -0.068 0.000 2.392 217 D HA 0.052 4.692 4.640 -0.001 0.000 0.228 217 D C 0.369 176.626 176.300 -0.071 0.000 1.003 217 D CA 0.553 54.516 54.000 -0.061 0.000 0.917 217 D CB -0.259 40.512 40.800 -0.049 0.000 0.890 217 D HN 0.641 nan 8.370 nan 0.000 0.532 218 A N 0.275 123.036 122.820 -0.099 0.000 2.508 218 A HA 0.087 4.406 4.320 -0.001 0.000 0.257 218 A C 1.043 178.555 177.584 -0.119 0.000 1.226 218 A CA -0.183 51.786 52.037 -0.114 0.000 0.947 218 A CB -0.063 18.841 19.000 -0.161 0.000 1.079 218 A HN 0.165 nan 8.150 nan 0.000 0.531 219 N N -0.084 118.554 118.700 -0.104 0.000 2.828 219 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 219 N C -1.015 174.430 175.510 -0.109 0.000 1.044 219 N CA 0.684 53.679 53.050 -0.092 0.000 0.851 219 N CB -1.073 37.371 38.487 -0.071 0.000 1.136 219 N HN 0.547 nan 8.380 nan 0.000 0.572 220 N N 1.404 120.009 118.700 -0.158 0.000 2.509 220 N HA 0.210 4.949 4.740 -0.001 0.000 0.287 220 N C -0.504 174.953 175.510 -0.088 0.000 1.121 220 N CA 0.017 52.966 53.050 -0.168 0.000 0.977 220 N CB 1.043 39.277 38.487 -0.421 0.000 1.167 220 N HN 0.187 nan 8.380 nan 0.000 0.476 221 E N 0.846 121.031 120.200 -0.025 0.000 2.283 221 E HA 0.204 4.553 4.350 -0.001 0.000 0.278 221 E C -0.193 176.428 176.600 0.036 0.000 1.027 221 E CA -0.303 56.064 56.400 -0.056 0.000 0.843 221 E CB 0.741 30.376 29.700 -0.108 0.000 1.062 221 E HN 0.435 nan 8.360 nan 0.000 0.401 222 Q N 1.009 120.768 119.800 -0.069 0.000 2.482 222 Q HA 0.491 4.830 4.340 -0.001 0.000 0.286 222 Q C -1.396 174.512 176.000 -0.153 0.000 1.007 222 Q CA -1.084 54.724 55.803 0.010 0.000 0.801 222 Q CB 0.972 29.812 28.738 0.169 0.000 1.455 222 Q HN 0.433 nan 8.270 nan 0.000 0.398 223 W N 1.711 122.980 121.300 -0.052 0.000 2.331 223 W HA 0.420 5.079 4.660 -0.002 0.000 0.306 223 W C -0.654 176.011 176.519 0.244 0.000 1.162 223 W CA 0.175 57.506 57.345 -0.023 0.000 1.232 223 W CB 1.102 30.380 29.460 -0.304 0.000 1.235 223 W HN 0.448 nan 8.180 nan 0.000 0.479 224 D N 1.530 122.203 120.400 0.455 0.000 2.342 224 D HA 0.409 5.048 4.640 -0.001 0.000 0.243 224 D C -0.309 176.171 176.300 0.300 0.000 1.019 224 D CA -0.429 53.800 54.000 0.381 0.000 0.864 224 D CB 1.975 42.856 40.800 0.134 0.000 1.315 224 D HN 0.254 nan 8.370 nan 0.000 0.468 225 S N -0.189 115.519 115.700 0.013 0.000 2.607 225 S HA 0.354 4.824 4.470 -0.001 0.000 0.303 225 S C 0.735 175.161 174.600 -0.290 0.000 1.086 225 S CA -0.776 57.199 58.200 -0.376 0.000 0.995 225 S CB 2.375 65.006 63.200 -0.948 0.000 1.084 225 S HN 0.273 nan 8.310 nan 0.000 0.507 226 K N 0.926 121.149 120.400 -0.296 0.000 2.280 226 K HA -0.013 4.307 4.320 -0.001 0.000 0.202 226 K C 1.599 178.017 176.600 -0.303 0.000 1.047 226 K CA 1.255 57.400 56.287 -0.235 0.000 0.942 226 K CB -0.295 32.089 32.500 -0.193 0.000 0.739 226 K HN 0.535 nan 8.250 nan 0.000 0.457 227 S N -0.159 115.251 115.700 -0.485 0.000 2.561 227 S HA 0.030 4.499 4.470 -0.001 0.000 0.225 227 S C 1.206 175.395 174.600 -0.686 0.000 0.977 227 S CA 0.773 58.569 58.200 -0.674 0.000 0.926 227 S CB 0.283 62.814 63.200 -1.116 0.000 0.769 227 S HN 0.618 nan 8.310 nan 0.000 0.533 228 G N 0.433 108.961 108.800 -0.452 0.000 2.130 228 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 228 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 228 G C -0.108 174.802 174.900 0.017 0.000 0.999 228 G CA -0.340 44.645 45.100 -0.192 0.000 0.686 228 G HN 0.557 nan 8.290 nan 0.000 0.515 229 Y N -0.877 119.422 120.300 -0.002 0.000 2.519 229 Y HA 0.762 5.312 4.550 -0.001 0.000 0.324 229 Y C 0.608 176.658 175.900 0.250 0.000 1.214 229 Y CA -1.152 57.010 58.100 0.102 0.000 1.260 229 Y CB 1.430 39.996 38.460 0.175 0.000 1.311 229 Y HN 0.343 nan 8.280 nan 0.000 0.505 230 M N 0.731 120.583 119.600 0.420 0.000 2.618 230 M HA 0.684 5.163 4.480 -0.001 0.000 0.281 230 M C -1.807 174.559 176.300 0.110 0.000 1.267 230 M CA -0.946 54.537 55.300 0.305 0.000 0.845 230 M CB 2.295 34.904 32.600 0.016 0.000 1.732 230 M HN 0.375 nan 8.290 nan 0.000 0.461 231 M N 2.295 121.917 119.600 0.036 0.000 2.378 231 M HA 0.539 5.019 4.480 -0.001 0.000 0.289 231 M C -1.397 174.976 176.300 0.122 0.000 1.136 231 M CA -0.394 54.921 55.300 0.025 0.000 0.917 231 M CB 2.183 34.567 32.600 -0.361 0.000 1.669 231 M HN 0.914 nan 8.290 nan 0.000 0.461 232 L N 3.458 124.779 121.223 0.163 0.000 2.472 232 L HA 0.193 4.532 4.340 -0.001 0.000 0.260 232 L C -1.264 175.715 176.870 0.181 0.000 1.209 232 L CA -1.350 53.508 54.840 0.029 0.000 0.817 232 L CB 0.153 42.185 42.059 -0.045 0.000 1.106 232 L HN 0.439 nan 8.230 nan 0.000 0.479 233 P HA -0.151 nan 4.420 nan 0.000 0.218 233 P C 1.420 178.860 177.300 0.233 0.000 1.148 233 P CA 1.390 64.670 63.100 0.300 0.000 0.822 233 P CB 0.026 31.866 31.700 0.233 0.000 0.784 234 T N -3.917 110.742 114.554 0.175 0.000 2.867 234 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 234 T C 1.439 176.236 174.700 0.162 0.000 1.057 234 T CA 1.163 63.374 62.100 0.186 0.000 1.136 234 T CB -0.903 68.083 68.868 0.198 0.000 0.874 234 T HN 0.048 nan 8.240 nan 0.000 0.466 235 D N 0.421 120.935 120.400 0.190 0.000 2.097 235 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 235 D C 1.744 178.041 176.300 -0.004 0.000 0.984 235 D CA 1.094 55.217 54.000 0.206 0.000 0.826 235 D CB -0.534 40.480 40.800 0.356 0.000 0.973 235 D HN 0.456 nan 8.370 nan 0.000 0.460 236 Y N 1.958 122.133 120.300 -0.209 0.000 2.333 236 Y HA -0.242 4.307 4.550 -0.002 0.000 0.290 236 Y C 2.488 178.224 175.900 -0.274 0.000 1.144 236 Y CA 1.647 59.469 58.100 -0.463 0.000 1.228 236 Y CB -0.048 37.893 38.460 -0.866 0.000 0.985 236 Y HN -0.040 nan 8.280 nan 0.000 0.542 237 S N -0.381 115.323 115.700 0.006 0.000 2.442 237 S HA -0.186 4.284 4.470 -0.001 0.000 0.236 237 S C 1.753 176.377 174.600 0.041 0.000 1.007 237 S CA 1.277 59.516 58.200 0.064 0.000 0.965 237 S CB -0.923 62.390 63.200 0.187 0.000 0.773 237 S HN 0.559 nan 8.310 nan 0.000 0.504 238 L N 0.994 122.180 121.223 -0.062 0.000 2.362 238 L HA 0.127 4.466 4.340 -0.001 0.000 0.219 238 L C 2.171 179.001 176.870 -0.066 0.000 1.134 238 L CA 1.077 55.887 54.840 -0.050 0.000 0.807 238 L CB -0.663 41.319 42.059 -0.128 0.000 0.927 238 L HN 0.560 nan 8.230 nan 0.000 0.447 239 I N -5.392 115.021 120.570 -0.262 0.000 4.082 239 I HA 0.058 4.228 4.170 -0.001 0.000 0.337 239 I C 1.822 177.785 176.117 -0.257 0.000 1.352 239 I CA 0.102 61.225 61.300 -0.295 0.000 1.097 239 I CB 0.117 37.829 38.000 -0.480 0.000 1.048 239 I HN 0.099 nan 8.210 nan 0.000 0.393 240 Q N 1.264 120.944 119.800 -0.199 0.000 2.259 240 Q HA 0.077 4.416 4.340 -0.001 0.000 0.201 240 Q C 0.553 176.547 176.000 -0.010 0.000 0.938 240 Q CA 0.515 56.266 55.803 -0.087 0.000 0.872 240 Q CB 0.343 29.076 28.738 -0.009 0.000 0.971 240 Q HN 0.502 nan 8.270 nan 0.000 0.494 241 D N 1.337 121.758 120.400 0.035 0.000 2.312 241 D HA 0.018 4.658 4.640 -0.001 0.000 0.252 241 D C -1.691 174.603 176.300 -0.010 0.000 1.150 241 D CA -1.884 52.125 54.000 0.016 0.000 0.870 241 D CB 1.598 42.410 40.800 0.020 0.000 1.153 241 D HN -0.036 nan 8.370 nan 0.000 0.457 242 P HA -0.142 nan 4.420 nan 0.000 0.218 242 P C 0.886 178.158 177.300 -0.045 0.000 1.149 242 P CA 1.055 64.132 63.100 -0.038 0.000 0.817 242 P CB 0.514 32.191 31.700 -0.037 0.000 0.785 243 K N -0.759 119.587 120.400 -0.089 0.000 2.062 243 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 243 K C 2.548 179.143 176.600 -0.008 0.000 1.051 243 K CA 1.227 57.457 56.287 -0.095 0.000 0.941 243 K CB -0.604 31.787 32.500 -0.182 0.000 0.719 243 K HN 0.242 nan 8.250 nan 0.000 0.440 244 Y N 0.899 121.179 120.300 -0.034 0.000 2.181 244 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 244 Y C 2.414 178.276 175.900 -0.063 0.000 1.146 244 Y CA 0.062 58.141 58.100 -0.036 0.000 1.164 244 Y CB -0.072 38.379 38.460 -0.015 0.000 0.982 244 Y HN 0.019 nan 8.280 nan 0.000 0.515 245 L N -0.087 121.191 121.223 0.093 0.000 2.013 245 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 245 L C 2.283 179.130 176.870 -0.038 0.000 1.073 245 L CA 1.899 56.737 54.840 -0.004 0.000 0.753 245 L CB -0.909 41.129 42.059 -0.034 0.000 0.890 245 L HN -0.013 nan 8.230 nan 0.000 0.432 246 S N -0.369 115.306 115.700 -0.041 0.000 2.383 246 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 246 S C 1.932 176.451 174.600 -0.134 0.000 1.030 246 S CA 1.827 59.982 58.200 -0.075 0.000 1.002 246 S CB -0.482 62.679 63.200 -0.065 0.000 0.829 246 S HN 0.531 nan 8.310 nan 0.000 0.467 247 I N 0.830 121.314 120.570 -0.144 0.000 2.353 247 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 247 I C 2.107 177.973 176.117 -0.418 0.000 1.119 247 I CA 0.623 61.731 61.300 -0.320 0.000 1.417 247 I CB -0.426 37.438 38.000 -0.225 0.000 1.078 247 I HN 0.125 nan 8.210 nan 0.000 0.421 248 V N 1.221 121.028 119.914 -0.178 0.000 2.343 248 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 248 V C 2.441 178.444 176.094 -0.152 0.000 1.051 248 V CA 1.882 64.126 62.300 -0.093 0.000 1.036 248 V CB -0.662 31.182 31.823 0.035 0.000 0.654 248 V HN 0.396 nan 8.190 nan 0.000 0.451 249 K N -0.324 119.996 120.400 -0.132 0.000 2.097 249 K HA -0.214 4.106 4.320 -0.001 0.000 0.205 249 K C 2.229 178.747 176.600 -0.137 0.000 1.050 249 K CA 1.553 57.778 56.287 -0.103 0.000 0.938 249 K CB -0.156 32.296 32.500 -0.080 0.000 0.718 249 K HN 0.551 nan 8.250 nan 0.000 0.442 250 E N 0.405 120.467 120.200 -0.229 0.000 2.051 250 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 250 E C 1.690 178.191 176.600 -0.164 0.000 0.991 250 E CA 1.296 57.557 56.400 -0.232 0.000 0.799 250 E CB -0.062 29.421 29.700 -0.361 0.000 0.748 250 E HN 0.445 nan 8.360 nan 0.000 0.449 251 Y N -0.362 119.768 120.300 -0.284 0.000 2.293 251 Y HA -0.084 4.465 4.550 -0.001 0.000 0.291 251 Y C 2.371 178.092 175.900 -0.299 0.000 1.137 251 Y CA 0.099 57.952 58.100 -0.411 0.000 1.202 251 Y CB 0.042 37.835 38.460 -1.113 0.000 0.990 251 Y HN 0.187 nan 8.280 nan 0.000 0.537 252 A N 0.126 122.899 122.820 -0.078 0.000 2.067 252 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 252 A C 1.597 179.194 177.584 0.021 0.000 1.158 252 A CA 1.317 53.369 52.037 0.025 0.000 0.661 252 A CB -0.326 18.696 19.000 0.037 0.000 0.801 252 A HN 0.421 nan 8.150 nan 0.000 0.452 253 N N -0.469 118.235 118.700 0.006 0.000 2.203 253 N HA 0.044 4.784 4.740 -0.001 0.000 0.207 253 N C -0.998 174.528 175.510 0.026 0.000 1.130 253 N CA 0.206 53.262 53.050 0.010 0.000 0.861 253 N CB 0.763 39.245 38.487 -0.007 0.000 1.005 253 N HN 0.316 nan 8.380 nan 0.000 0.507 254 D N 0.594 121.029 120.400 0.059 0.000 2.337 254 D HA 0.126 4.765 4.640 -0.001 0.000 0.238 254 D C 0.747 177.121 176.300 0.122 0.000 1.331 254 D CA -0.157 53.889 54.000 0.078 0.000 0.967 254 D CB 0.834 41.689 40.800 0.092 0.000 1.382 254 D HN -0.088 nan 8.370 nan 0.000 0.549 255 Q N 1.124 120.958 119.800 0.057 0.000 2.084 255 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 255 Q C 0.913 176.891 176.000 -0.037 0.000 0.978 255 Q CA 1.548 57.363 55.803 0.020 0.000 0.844 255 Q CB 0.207 28.865 28.738 -0.133 0.000 0.898 255 Q HN 0.434 nan 8.270 nan 0.000 0.426 256 D N 0.691 121.060 120.400 -0.052 0.000 2.117 256 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 256 D C 1.824 178.189 176.300 0.109 0.000 0.987 256 D CA 1.232 55.221 54.000 -0.018 0.000 0.829 256 D CB 0.073 40.870 40.800 -0.006 0.000 0.961 256 D HN -0.061 nan 8.370 nan 0.000 0.460 257 K N -0.422 120.068 120.400 0.150 0.000 2.057 257 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 257 K C 1.928 178.686 176.600 0.263 0.000 1.049 257 K CA 1.092 57.508 56.287 0.215 0.000 0.931 257 K CB -0.941 31.707 32.500 0.247 0.000 0.714 257 K HN 0.228 nan 8.250 nan 0.000 0.440 258 F N 0.254 120.261 119.950 0.095 0.000 2.102 258 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 258 F C 1.704 177.591 175.800 0.144 0.000 1.105 258 F CA 1.427 59.315 58.000 -0.188 0.000 1.239 258 F CB -0.774 38.149 39.000 -0.129 0.000 0.991 258 F HN 0.076 nan 8.300 nan 0.000 0.474 259 F N 0.814 120.598 119.950 -0.278 0.000 2.095 259 F HA -0.252 4.275 4.527 -0.001 0.000 0.298 259 F C 2.473 178.174 175.800 -0.164 0.000 1.104 259 F CA 1.455 59.277 58.000 -0.297 0.000 1.232 259 F CB -0.339 38.602 39.000 -0.098 0.000 0.987 259 F HN -0.075 nan 8.300 nan 0.000 0.475 260 K N -0.127 120.349 120.400 0.126 0.000 2.057 260 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 260 K C 1.470 178.088 176.600 0.031 0.000 1.050 260 K CA 1.647 57.976 56.287 0.070 0.000 0.935 260 K CB -0.267 32.283 32.500 0.084 0.000 0.715 260 K HN 0.161 nan 8.250 nan 0.000 0.439 261 D N 0.327 120.751 120.400 0.040 0.000 2.144 261 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 261 D C 1.573 177.862 176.300 -0.018 0.000 0.978 261 D CA 0.737 54.766 54.000 0.048 0.000 0.833 261 D CB -0.193 40.703 40.800 0.159 0.000 0.961 261 D HN 0.064 nan 8.370 nan 0.000 0.470 262 F N 1.096 120.889 119.950 -0.262 0.000 2.146 262 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 262 F C 2.499 178.204 175.800 -0.158 0.000 1.096 262 F CA 1.361 59.198 58.000 -0.272 0.000 1.275 262 F CB -0.334 38.307 39.000 -0.598 0.000 1.008 262 F HN -0.148 nan 8.300 nan 0.000 0.480 263 S N 0.135 115.774 115.700 -0.103 0.000 2.365 263 S HA -0.256 4.213 4.470 -0.001 0.000 0.225 263 S C 2.103 176.641 174.600 -0.104 0.000 1.039 263 S CA 1.913 60.056 58.200 -0.096 0.000 1.033 263 S CB -0.360 62.814 63.200 -0.043 0.000 0.887 263 S HN 0.501 nan 8.310 nan 0.000 0.447 264 K N 0.768 121.118 120.400 -0.083 0.000 2.025 264 K HA 0.030 4.349 4.320 -0.001 0.000 0.207 264 K C 2.474 179.022 176.600 -0.087 0.000 1.049 264 K CA 1.208 57.455 56.287 -0.066 0.000 0.933 264 K CB -0.419 32.061 32.500 -0.032 0.000 0.714 264 K HN 0.427 nan 8.250 nan 0.000 0.438 265 A N 0.896 123.647 122.820 -0.115 0.000 1.933 265 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 265 A C 1.997 179.510 177.584 -0.118 0.000 1.175 265 A CA 1.088 53.063 52.037 -0.104 0.000 0.628 265 A CB -0.673 18.266 19.000 -0.102 0.000 0.814 265 A HN 0.335 nan 8.150 nan 0.000 0.444 266 F N 0.194 119.853 119.950 -0.484 0.000 2.163 266 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 266 F C 2.360 178.055 175.800 -0.175 0.000 1.094 266 F CA 1.693 59.433 58.000 -0.433 0.000 1.290 266 F CB 0.058 38.605 39.000 -0.755 0.000 1.017 266 F HN 0.411 nan 8.300 nan 0.000 0.483 267 E N 0.679 120.815 120.200 -0.106 0.000 2.077 267 E HA -0.296 4.054 4.350 -0.001 0.000 0.193 267 E C 2.267 178.774 176.600 -0.155 0.000 0.989 267 E CA 1.374 57.697 56.400 -0.128 0.000 0.800 267 E CB -0.204 29.444 29.700 -0.085 0.000 0.746 267 E HN 0.369 nan 8.360 nan 0.000 0.452 268 K N 0.385 120.711 120.400 -0.123 0.000 2.032 268 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 268 K C 2.336 178.854 176.600 -0.136 0.000 1.048 268 K CA 1.408 57.629 56.287 -0.111 0.000 0.927 268 K CB -0.249 32.212 32.500 -0.066 0.000 0.712 268 K HN 0.179 nan 8.250 nan 0.000 0.441 269 L N 1.119 122.276 121.223 -0.111 0.000 2.012 269 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 269 L C 1.891 178.668 176.870 -0.156 0.000 1.073 269 L CA 1.542 56.340 54.840 -0.070 0.000 0.748 269 L CB -0.431 41.648 42.059 0.033 0.000 0.891 269 L HN 0.182 nan 8.230 nan 0.000 0.431 270 L N -0.540 120.540 121.223 -0.238 0.000 2.456 270 L HA -0.079 4.261 4.340 -0.001 0.000 0.224 270 L C 2.122 178.917 176.870 -0.125 0.000 1.148 270 L CA 1.357 56.088 54.840 -0.182 0.000 0.825 270 L CB -0.753 41.175 42.059 -0.217 0.000 0.937 270 L HN 0.412 nan 8.230 nan 0.000 0.450 271 E N -1.775 118.333 120.200 -0.155 0.000 2.498 271 E HA 0.088 4.438 4.350 -0.001 0.000 0.203 271 E C 0.090 176.536 176.600 -0.257 0.000 1.013 271 E CA -0.345 55.996 56.400 -0.099 0.000 0.927 271 E CB 0.284 29.992 29.700 0.013 0.000 1.012 271 E HN 0.340 nan 8.360 nan 0.000 0.482 272 N N 0.918 119.329 118.700 -0.482 0.000 2.357 272 N HA -0.035 4.704 4.740 -0.001 0.000 0.257 272 N C 1.009 175.826 175.510 -1.156 0.000 1.250 272 N CA 1.482 53.910 53.050 -1.037 0.000 0.862 272 N CB 1.046 38.571 38.487 -1.604 0.000 1.066 272 N HN 0.364 nan 8.380 nan 0.000 0.468 273 G N 1.502 109.786 108.800 -0.859 0.000 2.199 273 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 273 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 273 G C 0.135 174.932 174.900 -0.171 0.000 0.982 273 G CA -0.079 44.882 45.100 -0.231 0.000 0.632 273 G HN 0.553 nan 8.290 nan 0.000 0.529 274 I N 1.844 122.244 120.570 -0.284 0.000 2.359 274 I HA 0.409 4.578 4.170 -0.001 0.000 0.294 274 I C 0.130 175.962 176.117 -0.474 0.000 0.987 274 I CA -0.551 60.505 61.300 -0.407 0.000 1.225 274 I CB 1.833 39.537 38.000 -0.494 0.000 1.366 274 I HN -0.035 nan 8.210 nan 0.000 0.466 275 T N 6.318 120.583 114.554 -0.482 0.000 2.744 275 T HA 0.453 4.802 4.350 -0.001 0.000 0.291 275 T C -0.525 173.891 174.700 -0.472 0.000 0.957 275 T CA -0.172 61.724 62.100 -0.340 0.000 1.002 275 T CB 0.230 68.969 68.868 -0.215 0.000 0.919 275 T HN 0.115 nan 8.240 nan 0.000 0.468 276 F N 4.160 124.052 119.950 -0.096 0.000 2.388 276 F HA 0.392 4.918 4.527 -0.001 0.000 0.358 276 F C -1.733 174.017 175.800 -0.083 0.000 1.122 276 F CA -2.493 55.446 58.000 -0.102 0.000 1.056 276 F CB 0.580 39.496 39.000 -0.140 0.000 1.155 276 F HN 0.362 nan 8.300 nan 0.000 0.461 277 P HA -0.034 nan 4.420 nan 0.000 0.267 277 P C 0.923 178.243 177.300 0.034 0.000 1.201 277 P CA -0.127 62.993 63.100 0.032 0.000 0.775 277 P CB 0.794 32.507 31.700 0.022 0.000 0.854 278 K N 2.090 122.497 120.400 0.011 0.000 2.152 278 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 278 K C 0.717 177.312 176.600 -0.008 0.000 1.048 278 K CA 1.786 58.072 56.287 -0.002 0.000 0.933 278 K CB -0.128 32.368 32.500 -0.007 0.000 0.721 278 K HN 0.534 nan 8.250 nan 0.000 0.447 279 D N -0.217 120.182 120.400 -0.001 0.000 2.358 279 D HA 0.099 4.738 4.640 -0.001 0.000 0.224 279 D C -0.018 176.281 176.300 -0.001 0.000 1.123 279 D CA -0.251 53.747 54.000 -0.003 0.000 0.833 279 D CB 0.108 40.909 40.800 0.002 0.000 0.946 279 D HN 0.213 nan 8.370 nan 0.000 0.505 280 A N 1.001 123.821 122.820 -0.001 0.000 2.346 280 A HA 0.498 4.817 4.320 -0.001 0.000 0.252 280 A C -2.078 175.469 177.584 -0.061 0.000 1.089 280 A CA -0.983 51.051 52.037 -0.004 0.000 0.797 280 A CB -0.323 18.705 19.000 0.047 0.000 1.047 280 A HN 0.082 nan 8.150 nan 0.000 0.494 281 P HA 0.181 nan 4.420 nan 0.000 0.269 281 P C -0.164 176.985 177.300 -0.251 0.000 1.215 281 P CA -0.013 63.018 63.100 -0.116 0.000 0.780 281 P CB 0.479 32.126 31.700 -0.088 0.000 0.898 282 S N 2.772 118.356 115.700 -0.193 0.000 2.584 282 S HA 0.199 4.668 4.470 -0.001 0.000 0.270 282 S C -2.077 172.291 174.600 -0.388 0.000 1.346 282 S CA -0.669 57.387 58.200 -0.239 0.000 1.018 282 S CB -0.622 62.491 63.200 -0.144 0.000 0.899 282 S HN 0.377 nan 8.310 nan 0.000 0.542 283 P HA 0.087 nan 4.420 nan 0.000 0.266 283 P C -0.832 176.311 177.300 -0.262 0.000 1.195 283 P CA 0.345 63.172 63.100 -0.456 0.000 0.768 283 P CB 0.158 31.652 31.700 -0.343 0.000 0.838 284 F N 2.441 122.259 119.950 -0.221 0.000 2.396 284 F HA 0.373 4.900 4.527 -0.001 0.000 0.343 284 F C 0.948 176.499 175.800 -0.416 0.000 1.104 284 F CA -0.715 57.103 58.000 -0.303 0.000 1.161 284 F CB 0.638 39.433 39.000 -0.341 0.000 1.146 284 F HN 0.022 nan 8.300 nan 0.000 0.522 285 I N 4.649 125.120 120.570 -0.166 0.000 2.405 285 I HA 0.205 4.374 4.170 -0.001 0.000 0.280 285 I C -0.766 175.281 176.117 -0.116 0.000 1.027 285 I CA -0.551 60.664 61.300 -0.142 0.000 1.161 285 I CB 0.590 38.545 38.000 -0.075 0.000 1.300 285 I HN 0.369 nan 8.210 nan 0.000 0.463 286 F N 4.894 124.898 119.950 0.091 0.000 2.418 286 F HA 0.293 4.819 4.527 -0.001 0.000 0.341 286 F C 0.930 176.557 175.800 -0.289 0.000 1.120 286 F CA -0.379 57.508 58.000 -0.188 0.000 1.232 286 F CB 0.448 39.069 39.000 -0.632 0.000 1.175 286 F HN 0.264 nan 8.300 nan 0.000 0.569 287 K N 1.087 121.439 120.400 -0.080 0.000 2.174 287 K HA 0.328 4.647 4.320 -0.001 0.000 0.275 287 K C 0.247 176.745 176.600 -0.169 0.000 1.015 287 K CA -0.665 55.580 56.287 -0.070 0.000 0.933 287 K CB 0.868 33.373 32.500 0.009 0.000 1.025 287 K HN 0.753 nan 8.250 nan 0.000 0.463 288 T N -0.817 113.739 114.554 0.005 0.000 2.766 288 T HA 0.125 4.474 4.350 -0.001 0.000 0.295 288 T C 1.544 176.340 174.700 0.159 0.000 1.024 288 T CA -0.614 61.585 62.100 0.165 0.000 1.018 288 T CB 0.432 69.397 68.868 0.161 0.000 1.002 288 T HN 0.451 nan 8.240 nan 0.000 0.532 289 L N -0.044 121.306 121.223 0.212 0.000 2.083 289 L HA -0.081 4.259 4.340 -0.001 0.000 0.209 289 L C 3.084 180.011 176.870 0.095 0.000 1.083 289 L CA 1.782 56.705 54.840 0.139 0.000 0.752 289 L CB -0.644 41.485 42.059 0.117 0.000 0.899 289 L HN 0.890 nan 8.230 nan 0.000 0.433 290 E N 0.535 120.791 120.200 0.093 0.000 2.058 290 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 290 E C 1.964 178.602 176.600 0.063 0.000 0.997 290 E CA 1.514 57.958 56.400 0.073 0.000 0.801 290 E CB 0.063 29.807 29.700 0.075 0.000 0.746 290 E HN 0.493 nan 8.360 nan 0.000 0.450 291 E N -0.233 120.006 120.200 0.065 0.000 2.268 291 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 291 E C 1.785 178.414 176.600 0.047 0.000 0.995 291 E CA 0.844 57.275 56.400 0.052 0.000 0.836 291 E CB 0.098 29.827 29.700 0.049 0.000 0.763 291 E HN 0.373 nan 8.360 nan 0.000 0.491 292 Q N -0.866 118.966 119.800 0.052 0.000 2.319 292 Q HA 0.126 4.465 4.340 -0.001 0.000 0.202 292 Q C 0.832 176.859 176.000 0.045 0.000 0.896 292 Q CA 0.333 56.165 55.803 0.047 0.000 0.942 292 Q CB 1.071 29.839 28.738 0.049 0.000 1.083 292 Q HN 0.314 nan 8.270 nan 0.000 0.510 293 G N 1.324 110.152 108.800 0.046 0.000 2.198 293 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 293 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 293 G C -0.052 174.873 174.900 0.042 0.000 1.025 293 G CA 0.275 45.400 45.100 0.042 0.000 0.769 293 G HN 0.232 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.253 121.223 0.050 0.000 2.949 294 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 294 L CA 0.000 54.869 54.840 0.049 0.000 0.813 294 L CB 0.000 42.092 42.059 0.054 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502