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 2pcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WHISGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRCGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE AGYVRTFFQR 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 0.000 174.682 174.700 -0.030 0.000 1.109 1 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 1 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 2 T N 2.919 117.456 114.554 -0.028 0.000 0.541 2 T HA -0.013 4.334 4.350 -0.004 0.000 0.774 2 T C -2.931 171.744 174.700 -0.042 0.000 0.992 2 T CA 0.307 62.388 62.100 -0.032 0.000 4.077 2 T CB -0.588 68.261 68.868 -0.031 0.000 2.303 2 T HN 0.581 nan 8.240 nan 0.000 0.398 3 P HA 0.433 nan 4.420 nan 0.000 0.275 3 P C -0.261 176.980 177.300 -0.098 0.000 1.270 3 P CA -0.485 62.578 63.100 -0.061 0.000 0.791 3 P CB 0.119 31.789 31.700 -0.049 0.000 1.089 4 L N -0.839 120.299 121.223 -0.142 0.000 2.452 4 L HA 0.343 4.681 4.340 -0.004 0.000 0.267 4 L C 0.195 176.854 176.870 -0.352 0.000 1.188 4 L CA -0.392 54.297 54.840 -0.252 0.000 0.821 4 L CB -0.226 41.644 42.059 -0.315 0.000 1.102 4 L HN 0.046 nan 8.230 nan 0.000 0.470 5 V N 0.465 120.156 119.914 -0.373 0.000 2.448 5 V HA 0.372 4.490 4.120 -0.004 0.000 0.295 5 V C -0.554 175.261 176.094 -0.464 0.000 1.025 5 V CA -0.569 61.527 62.300 -0.340 0.000 0.859 5 V CB 1.134 32.848 31.823 -0.182 0.000 0.988 5 V HN 0.623 nan 8.190 nan 0.000 0.431 6 H N 3.312 122.151 119.070 -0.384 0.000 2.725 6 H HA 0.459 5.012 4.556 -0.004 0.000 0.283 6 H C -0.552 174.448 175.328 -0.546 0.000 1.110 6 H CA -0.411 55.170 56.048 -0.780 0.000 1.289 6 H CB 1.719 30.691 29.762 -1.318 0.000 1.400 6 H HN 0.464 nan 8.280 nan 0.000 0.493 7 V N 2.188 122.011 119.914 -0.152 0.000 2.465 7 V HA 0.355 4.472 4.120 -0.004 0.000 0.279 7 V C 0.966 177.138 176.094 0.129 0.000 1.045 7 V CA -0.958 61.311 62.300 -0.052 0.000 0.938 7 V CB 1.103 32.922 31.823 -0.007 0.000 0.986 7 V HN 0.809 nan 8.190 nan 0.000 0.467 8 A N 3.857 126.682 122.820 0.008 0.000 2.450 8 A HA 0.519 4.837 4.320 -0.004 0.000 0.255 8 A C 0.414 178.071 177.584 0.122 0.000 1.096 8 A CA 0.088 52.175 52.037 0.083 0.000 0.778 8 A CB 0.419 19.382 19.000 -0.062 0.000 1.031 8 A HN 0.788 nan 8.150 nan 0.000 0.494 9 S N 2.232 118.006 115.700 0.123 0.000 2.659 9 S HA 0.463 4.930 4.470 -0.004 0.000 0.312 9 S C -0.256 174.422 174.600 0.129 0.000 1.114 9 S CA -0.591 57.679 58.200 0.116 0.000 1.063 9 S CB 0.514 63.782 63.200 0.113 0.000 0.996 9 S HN 0.696 nan 8.310 nan 0.000 0.478 10 V N 4.542 124.541 119.914 0.141 0.000 2.901 10 V HA 0.063 4.181 4.120 -0.004 0.000 0.307 10 V C 0.548 176.773 176.094 0.218 0.000 1.084 10 V CA -0.028 62.392 62.300 0.201 0.000 1.184 10 V CB 0.087 32.032 31.823 0.204 0.000 0.941 10 V HN 0.791 nan 8.190 nan 0.000 0.493 11 E N 3.022 123.417 120.200 0.325 0.000 2.384 11 E HA 0.083 4.431 4.350 -0.004 0.000 0.266 11 E C 0.317 177.002 176.600 0.141 0.000 1.012 11 E CA -0.177 56.391 56.400 0.279 0.000 0.901 11 E CB 0.244 30.217 29.700 0.455 0.000 0.967 11 E HN 0.351 nan 8.360 nan 0.000 0.435 12 K N 2.526 122.979 120.400 0.088 0.000 2.365 12 K HA -0.102 4.215 4.320 -0.004 0.000 0.268 12 K C 0.167 176.744 176.600 -0.039 0.000 1.173 12 K CA 0.956 57.260 56.287 0.028 0.000 1.204 12 K CB -0.694 31.820 32.500 0.024 0.000 0.832 12 K HN 0.863 nan 8.250 nan 0.000 0.481 13 G N 4.464 113.257 108.800 -0.011 0.000 2.352 13 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.283 13 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.283 13 G C -0.144 174.686 174.900 -0.116 0.000 0.946 13 G CA 0.272 45.351 45.100 -0.035 0.000 1.317 13 G HN 0.584 nan 8.290 nan 0.000 0.478 14 R N -0.422 120.031 120.500 -0.078 0.000 2.943 14 R HA 0.887 5.224 4.340 -0.004 0.000 0.246 14 R C 0.362 176.664 176.300 0.003 0.000 1.201 14 R CA -0.019 55.927 56.100 -0.257 0.000 1.056 14 R CB 1.850 31.820 30.300 -0.550 0.000 1.243 14 R HN 0.899 nan 8.270 nan 0.000 0.498 15 S N -1.415 114.276 115.700 -0.015 0.000 2.703 15 S HA 0.144 4.612 4.470 -0.004 0.000 0.273 15 S C 0.405 175.111 174.600 0.176 0.000 1.178 15 S CA -0.752 57.588 58.200 0.233 0.000 0.838 15 S CB 0.554 63.828 63.200 0.124 0.000 1.178 15 S HN 0.671 nan 8.310 nan 0.000 0.494 16 Y N 2.319 122.563 120.300 -0.094 0.000 1.993 16 Y HA -0.266 4.281 4.550 -0.004 0.000 0.267 16 Y C 2.109 177.931 175.900 -0.130 0.000 1.155 16 Y CA 2.980 60.751 58.100 -0.548 0.000 1.105 16 Y CB -1.200 36.990 38.460 -0.449 0.000 0.960 16 Y HN 0.825 nan 8.280 nan 0.000 0.486 17 E N 0.535 120.483 120.200 -0.419 0.000 2.136 17 E HA -0.280 4.067 4.350 -0.004 0.000 0.208 17 E C 1.678 178.111 176.600 -0.278 0.000 1.035 17 E CA 2.134 58.314 56.400 -0.367 0.000 0.838 17 E CB -0.812 28.813 29.700 -0.125 0.000 0.748 17 E HN 0.713 nan 8.360 nan 0.000 0.459 18 D N -0.783 119.462 120.400 -0.259 0.000 2.144 18 D HA -0.130 4.507 4.640 -0.004 0.000 0.199 18 D C 1.302 177.457 176.300 -0.241 0.000 0.984 18 D CA 0.943 54.776 54.000 -0.278 0.000 0.834 18 D CB -0.170 40.278 40.800 -0.586 0.000 0.955 18 D HN 0.166 nan 8.370 nan 0.000 0.465 19 F N 0.020 119.955 119.950 -0.025 0.000 2.512 19 F HA 0.056 4.581 4.527 -0.004 0.000 0.296 19 F C 2.311 177.821 175.800 -0.483 0.000 1.110 19 F CA 0.322 58.267 58.000 -0.091 0.000 1.446 19 F CB -0.223 38.928 39.000 0.253 0.000 1.092 19 F HN -0.148 nan 8.300 nan 0.000 0.554 20 Q N 0.902 120.478 119.800 -0.374 0.000 2.369 20 Q HA -0.085 4.253 4.340 -0.004 0.000 0.206 20 Q C 1.696 177.511 176.000 -0.310 0.000 0.963 20 Q CA 1.398 56.910 55.803 -0.485 0.000 0.894 20 Q CB -0.111 28.318 28.738 -0.514 0.000 0.965 20 Q HN 0.269 nan 8.270 nan 0.000 0.475 21 K N -1.136 119.119 120.400 -0.242 0.000 2.076 21 K HA -0.010 4.308 4.320 -0.004 0.000 0.204 21 K C 1.821 178.275 176.600 -0.244 0.000 1.051 21 K CA 1.203 57.425 56.287 -0.108 0.000 0.949 21 K CB 0.137 32.682 32.500 0.076 0.000 0.726 21 K HN 0.042 nan 8.250 nan 0.000 0.443 22 V N 0.723 120.283 119.914 -0.590 0.000 2.407 22 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 22 V C 2.031 177.841 176.094 -0.473 0.000 1.055 22 V CA 1.571 63.345 62.300 -0.877 0.000 1.049 22 V CB -0.663 30.544 31.823 -1.027 0.000 0.662 22 V HN 0.268 nan 8.190 nan 0.000 0.455 23 Y N 1.746 121.708 120.300 -0.564 0.000 2.114 23 Y HA -0.222 4.325 4.550 -0.005 0.000 0.284 23 Y C 2.359 178.090 175.900 -0.281 0.000 1.143 23 Y CA 1.960 59.762 58.100 -0.495 0.000 1.135 23 Y CB -0.704 37.295 38.460 -0.768 0.000 0.980 23 Y HN 0.314 nan 8.280 nan 0.000 0.499 24 N N -0.150 118.646 118.700 0.160 0.000 2.069 24 N HA -0.249 4.489 4.740 -0.004 0.000 0.191 24 N C 2.002 177.518 175.510 0.011 0.000 1.031 24 N CA 1.071 54.188 53.050 0.111 0.000 0.852 24 N CB -0.367 38.149 38.487 0.048 0.000 1.018 24 N HN 0.471 nan 8.380 nan 0.000 0.423 25 A N 1.347 124.152 122.820 -0.025 0.000 1.865 25 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 25 A C 2.162 179.694 177.584 -0.087 0.000 1.191 25 A CA 1.224 53.248 52.037 -0.022 0.000 0.623 25 A CB -0.759 18.290 19.000 0.081 0.000 0.826 25 A HN 0.188 nan 8.150 nan 0.000 0.444 26 I N -0.137 120.346 120.570 -0.145 0.000 2.142 26 I HA -0.296 3.872 4.170 -0.004 0.000 0.240 26 I C 2.996 179.073 176.117 -0.067 0.000 1.078 26 I CA 1.198 62.434 61.300 -0.106 0.000 1.343 26 I CB -0.391 37.502 38.000 -0.179 0.000 1.046 26 I HN 0.350 nan 8.210 nan 0.000 0.405 27 A N 0.575 123.292 122.820 -0.171 0.000 1.917 27 A HA -0.221 4.096 4.320 -0.004 0.000 0.219 27 A C 2.382 179.971 177.584 0.009 0.000 1.182 27 A CA 1.677 53.651 52.037 -0.106 0.000 0.633 27 A CB -0.953 18.005 19.000 -0.070 0.000 0.819 27 A HN 0.423 nan 8.150 nan 0.000 0.448 28 L N -0.861 120.369 121.223 0.012 0.000 2.056 28 L HA -0.156 4.182 4.340 -0.004 0.000 0.207 28 L C 2.663 179.549 176.870 0.026 0.000 1.078 28 L CA 1.864 56.718 54.840 0.023 0.000 0.749 28 L CB -0.326 41.736 42.059 0.005 0.000 0.901 28 L HN 0.489 nan 8.230 nan 0.000 0.433 29 K N -0.163 120.230 120.400 -0.011 0.000 2.283 29 K HA -0.201 4.116 4.320 -0.004 0.000 0.202 29 K C 2.003 178.697 176.600 0.156 0.000 1.048 29 K CA 0.831 57.087 56.287 -0.053 0.000 0.948 29 K CB 0.159 32.449 32.500 -0.351 0.000 0.742 29 K HN 0.138 nan 8.250 nan 0.000 0.458 30 L N 1.230 122.603 121.223 0.250 0.000 2.131 30 L HA -0.020 4.317 4.340 -0.004 0.000 0.206 30 L C 2.382 179.371 176.870 0.198 0.000 1.087 30 L CA 1.329 56.338 54.840 0.282 0.000 0.767 30 L CB -0.438 41.722 42.059 0.169 0.000 0.917 30 L HN 0.094 nan 8.230 nan 0.000 0.441 31 R N -0.776 119.804 120.500 0.133 0.000 2.075 31 R HA -0.144 4.194 4.340 -0.004 0.000 0.232 31 R C 1.994 178.363 176.300 0.116 0.000 1.126 31 R CA 1.223 57.389 56.100 0.110 0.000 0.963 31 R CB 0.183 30.530 30.300 0.079 0.000 0.858 31 R HN 0.272 nan 8.270 nan 0.000 0.435 32 E N 0.667 120.927 120.200 0.099 0.000 2.028 32 E HA -0.099 4.248 4.350 -0.004 0.000 0.190 32 E C 0.309 176.985 176.600 0.127 0.000 0.984 32 E CA 1.196 57.648 56.400 0.087 0.000 0.800 32 E CB -0.050 29.668 29.700 0.030 0.000 0.758 32 E HN 0.213 nan 8.360 nan 0.000 0.448 33 D N 1.234 121.741 120.400 0.177 0.000 3.038 33 D HA -0.011 4.626 4.640 -0.004 0.000 0.243 33 D C 0.010 176.509 176.300 0.332 0.000 1.245 33 D CA 0.098 54.252 54.000 0.257 0.000 0.871 33 D CB -0.212 40.752 40.800 0.274 0.000 1.089 33 D HN 0.213 nan 8.370 nan 0.000 0.464 34 D N -0.262 120.291 120.400 0.256 0.000 2.392 34 D HA -0.165 4.472 4.640 -0.004 0.000 0.228 34 D C 1.003 177.400 176.300 0.161 0.000 1.003 34 D CA 0.552 54.701 54.000 0.247 0.000 0.917 34 D CB 0.114 41.068 40.800 0.256 0.000 0.890 34 D HN 0.262 nan 8.370 nan 0.000 0.532 35 E N -0.526 119.684 120.200 0.017 0.000 2.371 35 E HA -0.105 4.242 4.350 -0.004 0.000 0.194 35 E C 0.231 176.605 176.600 -0.376 0.000 1.012 35 E CA -0.240 55.869 56.400 -0.485 0.000 0.860 35 E CB -0.306 29.187 29.700 -0.345 0.000 0.811 35 E HN 0.422 nan 8.360 nan 0.000 0.502 36 Y N 3.103 123.250 120.300 -0.256 0.000 2.904 36 Y HA -0.162 4.386 4.550 -0.005 0.000 0.336 36 Y C 0.321 176.046 175.900 -0.291 0.000 1.263 36 Y CA 0.311 58.205 58.100 -0.343 0.000 1.547 36 Y CB 0.152 38.144 38.460 -0.779 0.000 1.272 36 Y HN -0.028 nan 8.280 nan 0.000 0.596 37 D N 5.924 125.846 120.400 -0.797 0.000 2.904 37 D HA -0.312 4.325 4.640 -0.004 0.000 0.231 37 D C -0.120 175.995 176.300 -0.307 0.000 1.185 37 D CA 1.490 55.093 54.000 -0.662 0.000 0.783 37 D CB -1.176 39.095 40.800 -0.882 0.000 0.961 37 D HN 0.890 nan 8.370 nan 0.000 0.409 38 N N 0.815 119.374 118.700 -0.234 0.000 2.708 38 N HA -0.310 4.428 4.740 -0.004 0.000 0.249 38 N C -0.293 175.271 175.510 0.090 0.000 1.097 38 N CA 1.145 54.154 53.050 -0.068 0.000 0.710 38 N CB -1.147 37.338 38.487 -0.003 0.000 1.032 38 N HN 0.663 nan 8.380 nan 0.000 0.551 39 Y N -3.089 117.194 120.300 -0.028 0.000 3.994 39 Y HA -0.222 4.325 4.550 -0.005 0.000 0.236 39 Y C 1.353 177.258 175.900 0.009 0.000 1.272 39 Y CA 0.662 58.769 58.100 0.011 0.000 1.940 39 Y CB -2.143 36.330 38.460 0.023 0.000 1.599 39 Y HN 0.338 nan 8.280 nan 0.000 0.686 40 I N -0.710 119.884 120.570 0.039 0.000 2.731 40 I HA 0.268 4.436 4.170 -0.004 0.000 0.260 40 I C 1.676 177.842 176.117 0.082 0.000 1.138 40 I CA 1.184 62.517 61.300 0.054 0.000 1.461 40 I CB 0.065 38.069 38.000 0.007 0.000 1.128 40 I HN 0.561 nan 8.210 nan 0.000 0.438 41 G N -0.185 108.656 108.800 0.068 0.000 2.566 41 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.599 41 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.599 41 G C -0.449 174.522 174.900 0.117 0.000 1.292 41 G CA -0.484 44.696 45.100 0.133 0.000 0.922 41 G HN 0.066 nan 8.290 nan 0.000 0.514 42 Y N 1.802 122.132 120.300 0.051 0.000 2.466 42 Y HA 0.297 4.844 4.550 -0.004 0.000 0.272 42 Y C 2.599 178.368 175.900 -0.218 0.000 1.169 42 Y CA 1.228 59.200 58.100 -0.212 0.000 1.285 42 Y CB 0.155 38.137 38.460 -0.796 0.000 1.078 42 Y HN 0.820 nan 8.280 nan 0.000 0.523 43 G N 1.776 110.586 108.800 0.016 0.000 2.701 43 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.215 43 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.215 43 G C -0.528 174.387 174.900 0.026 0.000 1.297 43 G CA 0.983 46.086 45.100 0.005 0.000 0.807 43 G HN 0.230 nan 8.290 nan 0.000 0.608 44 P HA -0.132 nan 4.420 nan 0.000 0.215 44 P C 2.205 179.562 177.300 0.095 0.000 1.163 44 P CA 1.438 64.594 63.100 0.093 0.000 0.894 44 P CB -0.282 31.491 31.700 0.122 0.000 0.791 45 V N -0.625 119.346 119.914 0.095 0.000 2.392 45 V HA -0.228 3.890 4.120 -0.004 0.000 0.249 45 V C 2.142 178.243 176.094 0.012 0.000 1.059 45 V CA 1.720 64.059 62.300 0.065 0.000 1.051 45 V CB -1.085 30.794 31.823 0.093 0.000 0.658 45 V HN 0.038 nan 8.190 nan 0.000 0.455 46 L N -0.263 120.945 121.223 -0.025 0.000 2.141 46 L HA -0.084 4.254 4.340 -0.004 0.000 0.209 46 L C 2.621 179.532 176.870 0.068 0.000 1.094 46 L CA 1.737 56.558 54.840 -0.032 0.000 0.763 46 L CB -0.608 41.381 42.059 -0.118 0.000 0.908 46 L HN 0.482 nan 8.230 nan 0.000 0.437 47 V N -1.046 118.929 119.914 0.102 0.000 2.548 47 V HA -0.198 3.919 4.120 -0.004 0.000 0.249 47 V C 2.533 178.814 176.094 0.311 0.000 1.055 47 V CA 1.402 63.831 62.300 0.215 0.000 1.065 47 V CB -0.436 31.457 31.823 0.116 0.000 0.681 47 V HN 0.409 nan 8.190 nan 0.000 0.462 48 R N -0.489 120.142 120.500 0.218 0.000 2.092 48 R HA -0.084 4.253 4.340 -0.004 0.000 0.231 48 R C 2.248 178.589 176.300 0.069 0.000 1.119 48 R CA 1.946 58.187 56.100 0.235 0.000 0.970 48 R CB -0.370 29.985 30.300 0.092 0.000 0.864 48 R HN 0.620 nan 8.270 nan 0.000 0.440 49 L N 0.408 121.619 121.223 -0.020 0.000 2.093 49 L HA 0.004 4.342 4.340 -0.004 0.000 0.208 49 L C 2.169 179.017 176.870 -0.037 0.000 1.085 49 L CA 1.988 56.722 54.840 -0.175 0.000 0.755 49 L CB -0.497 41.415 42.059 -0.245 0.000 0.904 49 L HN 0.158 nan 8.230 nan 0.000 0.435 50 A N 0.165 123.075 122.820 0.151 0.000 1.883 50 A HA -0.280 4.038 4.320 -0.004 0.000 0.217 50 A C 2.270 179.999 177.584 0.242 0.000 1.186 50 A CA 1.948 54.117 52.037 0.220 0.000 0.624 50 A CB -1.539 17.674 19.000 0.354 0.000 0.822 50 A HN 0.839 nan 8.150 nan 0.000 0.444 51 W N 0.191 121.616 121.300 0.209 0.000 2.355 51 W HA -0.211 4.448 4.660 -0.003 0.000 0.309 51 W C 1.806 178.476 176.519 0.252 0.000 1.206 51 W CA 1.794 59.290 57.345 0.251 0.000 1.284 51 W CB -0.835 28.840 29.460 0.359 0.000 1.145 51 W HN 0.584 nan 8.180 nan 0.000 0.502 52 H N 1.065 119.849 119.070 -0.476 0.000 2.489 52 H HA -0.144 4.409 4.556 -0.005 0.000 0.293 52 H C 2.033 177.164 175.328 -0.328 0.000 1.066 52 H CA 1.708 57.403 56.048 -0.588 0.000 1.305 52 H CB 0.142 29.650 29.762 -0.423 0.000 1.386 52 H HN 0.334 nan 8.280 nan 0.000 0.551 53 I N -2.718 117.801 120.570 -0.084 0.000 3.228 53 I HA 0.067 4.234 4.170 -0.004 0.000 0.279 53 I C 1.867 178.005 176.117 0.035 0.000 1.221 53 I CA 0.583 61.879 61.300 -0.007 0.000 1.458 53 I CB 0.350 38.371 38.000 0.034 0.000 1.105 53 I HN -0.134 nan 8.210 nan 0.000 0.445 54 S N 1.216 116.923 115.700 0.012 0.000 2.475 54 S HA 0.227 4.694 4.470 -0.004 0.000 0.224 54 S C 1.947 176.583 174.600 0.060 0.000 1.042 54 S CA 0.600 58.829 58.200 0.047 0.000 0.935 54 S CB -0.281 62.954 63.200 0.059 0.000 0.801 54 S HN 0.629 nan 8.310 nan 0.000 0.509 55 G N 1.982 110.727 108.800 -0.091 0.000 2.708 55 G HA2 -0.103 3.854 3.960 -0.004 0.000 0.210 55 G HA3 -0.103 3.854 3.960 -0.004 0.000 0.210 55 G C 1.315 176.183 174.900 -0.054 0.000 1.141 55 G CA 1.324 46.330 45.100 -0.157 0.000 0.788 55 G HN 0.606 nan 8.290 nan 0.000 0.531 56 T N -3.878 110.673 114.554 -0.005 0.000 3.081 56 T HA -0.006 4.341 4.350 -0.004 0.000 0.255 56 T C 0.973 175.743 174.700 0.118 0.000 1.113 56 T CA -0.629 61.494 62.100 0.038 0.000 1.082 56 T CB -0.052 68.848 68.868 0.053 0.000 0.939 56 T HN 0.187 nan 8.240 nan 0.000 0.506 57 W N 2.931 124.210 121.300 -0.035 0.000 2.274 57 W HA 0.318 4.975 4.660 -0.005 0.000 0.345 57 W C -0.376 176.099 176.519 -0.073 0.000 1.265 57 W CA -0.223 57.103 57.345 -0.031 0.000 1.293 57 W CB 0.232 29.680 29.460 -0.021 0.000 1.175 57 W HN 0.062 nan 8.180 nan 0.000 0.577 58 D N 4.814 124.803 120.400 -0.685 0.000 2.421 58 D HA 0.055 4.692 4.640 -0.004 0.000 0.254 58 D C 0.918 176.432 176.300 -1.311 0.000 1.238 58 D CA -0.322 53.227 54.000 -0.752 0.000 0.919 58 D CB 1.033 41.626 40.800 -0.346 0.000 1.152 58 D HN 0.580 nan 8.370 nan 0.000 0.552 59 K N 2.069 121.473 120.400 -1.661 0.000 2.280 59 K HA -0.167 4.150 4.320 -0.004 0.000 0.202 59 K C 0.822 176.937 176.600 -0.810 0.000 1.047 59 K CA 1.176 56.549 56.287 -1.524 0.000 0.942 59 K CB -0.146 31.673 32.500 -1.136 0.000 0.739 59 K HN 0.398 nan 8.250 nan 0.000 0.457 60 H N 1.575 120.400 119.070 -0.409 0.000 2.353 60 H HA -0.085 4.469 4.556 -0.004 0.000 0.300 60 H C 0.957 176.173 175.328 -0.185 0.000 1.090 60 H CA 1.662 57.570 56.048 -0.234 0.000 1.327 60 H CB 0.028 29.676 29.762 -0.190 0.000 1.383 60 H HN 0.632 nan 8.280 nan 0.000 0.508 61 D N -1.653 118.683 120.400 -0.108 0.000 2.469 61 D HA 0.019 4.656 4.640 -0.004 0.000 0.213 61 D C -0.046 176.203 176.300 -0.085 0.000 1.135 61 D CA -0.218 53.737 54.000 -0.075 0.000 0.834 61 D CB -0.334 40.439 40.800 -0.046 0.000 1.009 61 D HN 0.128 nan 8.370 nan 0.000 0.507 62 N N 0.560 119.165 118.700 -0.159 0.000 2.740 62 N HA -0.183 4.555 4.740 -0.004 0.000 0.248 62 N C -0.777 174.835 175.510 0.171 0.000 1.062 62 N CA 1.242 54.322 53.050 0.049 0.000 0.704 62 N CB -1.568 37.006 38.487 0.146 0.000 0.968 62 N HN 0.582 nan 8.380 nan 0.000 0.547 63 T N -3.030 111.564 114.554 0.066 0.000 2.936 63 T HA 0.781 5.129 4.350 -0.004 0.000 0.282 63 T C 1.066 175.906 174.700 0.233 0.000 1.003 63 T CA 0.316 62.517 62.100 0.167 0.000 1.005 63 T CB 1.764 70.672 68.868 0.066 0.000 1.097 63 T HN 1.202 nan 8.240 nan 0.000 0.532 64 G N -0.288 108.652 108.800 0.234 0.000 2.698 64 G HA2 0.375 4.333 3.960 -0.004 0.000 0.233 64 G HA3 0.375 4.333 3.960 -0.004 0.000 0.233 64 G C 0.367 175.453 174.900 0.311 0.000 1.352 64 G CA 0.060 45.296 45.100 0.228 0.000 0.879 64 G HN 2.829 nan 8.290 nan 0.000 0.567 65 G N -2.855 106.097 108.800 0.254 0.000 2.663 65 G HA2 0.359 4.317 3.960 -0.004 0.000 0.686 65 G HA3 0.359 4.317 3.960 -0.004 0.000 0.686 65 G C 1.156 176.109 174.900 0.088 0.000 1.288 65 G CA 0.997 46.181 45.100 0.140 0.000 0.836 65 G HN 2.453 nan 8.290 nan 0.000 0.584 66 S N -0.710 115.010 115.700 0.033 0.000 2.383 66 S HA -0.131 4.337 4.470 -0.004 0.000 0.227 66 S C 1.939 176.574 174.600 0.059 0.000 1.026 66 S CA 1.993 60.231 58.200 0.063 0.000 0.981 66 S CB -0.546 62.673 63.200 0.032 0.000 0.818 66 S HN 1.565 nan 8.310 nan 0.000 0.472 67 Y N 3.071 123.295 120.300 -0.128 0.000 1.949 67 Y HA -0.332 4.215 4.550 -0.005 0.000 0.232 67 Y C 2.464 178.301 175.900 -0.104 0.000 1.205 67 Y CA 1.927 59.910 58.100 -0.195 0.000 1.037 67 Y CB -1.188 37.003 38.460 -0.449 0.000 0.849 67 Y HN 0.347 nan 8.280 nan 0.000 0.517 68 G N -1.357 107.453 108.800 0.017 0.000 2.776 68 G HA2 0.128 4.086 3.960 -0.004 0.000 0.209 68 G HA3 0.128 4.086 3.960 -0.004 0.000 0.209 68 G C 1.224 176.186 174.900 0.104 0.000 1.145 68 G CA 0.461 45.597 45.100 0.060 0.000 0.791 68 G HN 1.133 nan 8.290 nan 0.000 0.530 69 G N 0.688 109.562 108.800 0.123 0.000 2.422 69 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.301 69 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.301 69 G C 1.137 176.201 174.900 0.274 0.000 0.981 69 G CA 1.293 46.534 45.100 0.235 0.000 0.994 69 G HN 1.018 nan 8.290 nan 0.000 0.514 70 T N -3.452 111.291 114.554 0.316 0.000 3.160 70 T HA -0.016 4.331 4.350 -0.004 0.000 0.257 70 T C 1.740 176.645 174.700 0.341 0.000 1.147 70 T CA 1.144 63.486 62.100 0.404 0.000 1.064 70 T CB -0.080 69.049 68.868 0.436 0.000 0.949 70 T HN 0.676 nan 8.240 nan 0.000 0.526 71 Y N 3.197 123.621 120.300 0.205 0.000 2.403 71 Y HA -0.043 4.505 4.550 -0.004 0.000 0.291 71 Y C 2.326 178.278 175.900 0.088 0.000 1.143 71 Y CA 0.822 58.985 58.100 0.104 0.000 1.257 71 Y CB -0.226 38.193 38.460 -0.068 0.000 0.984 71 Y HN 0.202 nan 8.280 nan 0.000 0.550 72 R N -0.336 120.140 120.500 -0.040 0.000 2.339 72 R HA -0.032 4.305 4.340 -0.004 0.000 0.199 72 R C -0.885 175.159 176.300 -0.426 0.000 1.018 72 R CA 0.237 56.175 56.100 -0.270 0.000 1.036 72 R CB -0.905 29.370 30.300 -0.041 0.000 0.899 72 R HN 0.248 nan 8.270 nan 0.000 0.473 73 F N 1.117 121.004 119.950 -0.105 0.000 2.425 73 F HA 0.361 4.886 4.527 -0.004 0.000 0.331 73 F C 1.327 177.057 175.800 -0.117 0.000 1.085 73 F CA -1.149 56.797 58.000 -0.091 0.000 1.028 73 F CB 1.742 40.733 39.000 -0.014 0.000 1.177 73 F HN -0.299 nan 8.300 nan 0.000 0.487 74 K N 0.948 121.393 120.400 0.076 0.000 2.074 74 K HA -0.224 4.094 4.320 -0.004 0.000 0.209 74 K C 1.903 178.564 176.600 0.101 0.000 1.048 74 K CA 1.680 57.994 56.287 0.045 0.000 0.926 74 K CB -0.093 32.421 32.500 0.024 0.000 0.713 74 K HN 0.502 nan 8.250 nan 0.000 0.444 75 K N 1.222 121.678 120.400 0.092 0.000 2.001 75 K HA -0.284 4.033 4.320 -0.004 0.000 0.214 75 K C 2.254 178.905 176.600 0.084 0.000 1.050 75 K CA 2.125 58.456 56.287 0.073 0.000 0.934 75 K CB -0.054 32.479 32.500 0.055 0.000 0.718 75 K HN 0.212 nan 8.250 nan 0.000 0.443 76 E N -0.580 119.687 120.200 0.112 0.000 2.047 76 E HA -0.193 4.154 4.350 -0.004 0.000 0.191 76 E C 1.909 178.548 176.600 0.064 0.000 0.987 76 E CA 1.073 57.541 56.400 0.113 0.000 0.799 76 E CB -0.228 29.576 29.700 0.173 0.000 0.752 76 E HN 0.375 nan 8.360 nan 0.000 0.449 77 F N 1.788 121.579 119.950 -0.266 0.000 2.161 77 F HA -0.167 4.358 4.527 -0.004 0.000 0.300 77 F C 1.654 177.345 175.800 -0.180 0.000 1.089 77 F CA 1.519 59.206 58.000 -0.520 0.000 1.282 77 F CB 0.035 38.630 39.000 -0.674 0.000 1.010 77 F HN 0.058 nan 8.300 nan 0.000 0.485 78 N N 0.208 118.935 118.700 0.045 0.000 2.336 78 N HA -0.075 4.663 4.740 -0.004 0.000 0.189 78 N C -0.154 175.358 175.510 0.003 0.000 1.113 78 N CA 0.245 53.306 53.050 0.019 0.000 0.858 78 N CB -0.457 38.084 38.487 0.091 0.000 0.970 78 N HN 0.278 nan 8.380 nan 0.000 0.471 79 D N 2.410 122.822 120.400 0.019 0.000 2.531 79 D HA -0.030 4.608 4.640 -0.004 0.000 0.239 79 D C -1.502 174.812 176.300 0.024 0.000 1.144 79 D CA -1.332 52.688 54.000 0.033 0.000 0.869 79 D CB 1.296 42.125 40.800 0.049 0.000 1.160 79 D HN 0.061 nan 8.370 nan 0.000 0.484 80 P HA -0.098 nan 4.420 nan 0.000 0.225 80 P C 0.781 178.114 177.300 0.055 0.000 1.148 80 P CA 0.888 64.007 63.100 0.032 0.000 0.779 80 P CB 0.018 31.737 31.700 0.032 0.000 0.780 81 S N -2.442 113.299 115.700 0.067 0.000 2.593 81 S HA 0.107 4.574 4.470 -0.004 0.000 0.217 81 S C 1.269 175.993 174.600 0.207 0.000 0.966 81 S CA 0.016 58.285 58.200 0.115 0.000 0.914 81 S CB -0.753 62.483 63.200 0.059 0.000 0.776 81 S HN 0.023 nan 8.310 nan 0.000 0.523 82 N N 1.839 120.620 118.700 0.135 0.000 2.235 82 N HA 0.399 5.136 4.740 -0.004 0.000 0.209 82 N C 0.074 175.584 175.510 0.001 0.000 1.122 82 N CA 0.008 53.133 53.050 0.125 0.000 0.845 82 N CB 0.551 39.120 38.487 0.136 0.000 1.004 82 N HN 0.533 nan 8.380 nan 0.000 0.499 83 A N -0.483 122.347 122.820 0.017 0.000 2.477 83 A HA 0.491 4.809 4.320 -0.004 0.000 0.246 83 A C 1.455 179.023 177.584 -0.026 0.000 1.078 83 A CA 0.691 52.717 52.037 -0.018 0.000 0.770 83 A CB -0.172 18.834 19.000 0.011 0.000 1.011 83 A HN 0.415 nan 8.150 nan 0.000 0.494 84 G N 0.862 109.632 108.800 -0.051 0.000 2.213 84 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.236 84 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.236 84 G C 0.705 175.580 174.900 -0.041 0.000 0.991 84 G CA 0.384 45.456 45.100 -0.047 0.000 0.629 84 G HN 0.774 nan 8.290 nan 0.000 0.517 85 L N 0.449 121.623 121.223 -0.081 0.000 2.492 85 L HA 0.066 4.404 4.340 -0.004 0.000 0.223 85 L C 2.799 179.683 176.870 0.023 0.000 1.132 85 L CA 1.260 56.048 54.840 -0.087 0.000 0.850 85 L CB -0.274 41.651 42.059 -0.225 0.000 0.966 85 L HN 0.253 nan 8.230 nan 0.000 0.454 86 Q N 0.116 119.905 119.800 -0.019 0.000 2.181 86 Q HA -0.172 4.165 4.340 -0.004 0.000 0.205 86 Q C 1.862 178.019 176.000 0.261 0.000 0.980 86 Q CA 1.292 57.171 55.803 0.126 0.000 0.862 86 Q CB -0.402 28.384 28.738 0.080 0.000 0.905 86 Q HN 0.392 nan 8.270 nan 0.000 0.429 87 N N -0.123 118.674 118.700 0.161 0.000 2.205 87 N HA -0.102 4.636 4.740 -0.004 0.000 0.186 87 N C 1.662 177.270 175.510 0.163 0.000 1.015 87 N CA 1.481 54.619 53.050 0.147 0.000 0.862 87 N CB -0.518 38.022 38.487 0.088 0.000 0.986 87 N HN 0.455 nan 8.380 nan 0.000 0.429 88 G N -0.621 108.262 108.800 0.140 0.000 2.426 88 G HA2 -0.141 3.816 3.960 -0.004 0.000 0.214 88 G HA3 -0.141 3.816 3.960 -0.004 0.000 0.214 88 G C 1.367 176.401 174.900 0.223 0.000 1.156 88 G CA -0.144 45.020 45.100 0.107 0.000 0.802 88 G HN 0.262 nan 8.290 nan 0.000 0.534 89 F N 2.197 122.243 119.950 0.160 0.000 2.102 89 F HA -0.026 4.498 4.527 -0.005 0.000 0.298 89 F C 2.619 178.560 175.800 0.235 0.000 1.105 89 F CA 1.593 59.756 58.000 0.272 0.000 1.239 89 F CB 0.160 39.441 39.000 0.469 0.000 0.991 89 F HN -0.075 nan 8.300 nan 0.000 0.474 90 K N 0.058 120.628 120.400 0.283 0.000 2.032 90 K HA -0.255 4.062 4.320 -0.004 0.000 0.209 90 K C 2.096 178.692 176.600 -0.006 0.000 1.048 90 K CA 1.804 58.169 56.287 0.130 0.000 0.927 90 K CB -1.618 30.991 32.500 0.182 0.000 0.712 90 K HN 0.399 nan 8.250 nan 0.000 0.441 91 F N 1.849 121.696 119.950 -0.172 0.000 2.202 91 F HA -0.145 4.380 4.527 -0.004 0.000 0.301 91 F C 1.637 177.279 175.800 -0.264 0.000 1.082 91 F CA 1.252 59.042 58.000 -0.350 0.000 1.313 91 F CB -0.030 38.625 39.000 -0.574 0.000 1.024 91 F HN -0.110 nan 8.300 nan 0.000 0.495 92 L N -0.034 121.209 121.223 0.034 0.000 2.640 92 L HA 0.102 4.439 4.340 -0.004 0.000 0.230 92 L C 2.140 178.892 176.870 -0.195 0.000 1.123 92 L CA 0.385 55.178 54.840 -0.078 0.000 0.900 92 L CB -0.544 41.532 42.059 0.029 0.000 1.146 92 L HN 0.156 nan 8.230 nan 0.000 0.484 93 E N 0.616 120.659 120.200 -0.261 0.000 2.077 93 E HA -0.172 4.175 4.350 -0.004 0.000 0.193 93 E C -0.821 175.698 176.600 -0.134 0.000 0.989 93 E CA 0.705 56.962 56.400 -0.238 0.000 0.800 93 E CB -1.566 27.966 29.700 -0.280 0.000 0.746 93 E HN 0.273 nan 8.360 nan 0.000 0.452 94 P HA -0.197 nan 4.420 nan 0.000 0.211 94 P C 1.528 178.756 177.300 -0.120 0.000 1.181 94 P CA 1.531 64.539 63.100 -0.154 0.000 0.929 94 P CB -0.143 31.425 31.700 -0.220 0.000 0.789 95 I N -2.073 118.419 120.570 -0.130 0.000 2.381 95 I HA -0.325 3.842 4.170 -0.004 0.000 0.255 95 I C 2.474 178.640 176.117 0.081 0.000 1.140 95 I CA 1.559 62.843 61.300 -0.026 0.000 1.404 95 I CB -0.759 37.190 38.000 -0.085 0.000 1.075 95 I HN 0.167 nan 8.210 nan 0.000 0.433 96 H N 0.901 119.892 119.070 -0.132 0.000 2.395 96 H HA -0.142 4.411 4.556 -0.004 0.000 0.299 96 H C 2.122 177.368 175.328 -0.138 0.000 1.070 96 H CA 0.967 56.925 56.048 -0.148 0.000 1.356 96 H CB 0.368 30.014 29.762 -0.194 0.000 1.401 96 H HN 0.078 nan 8.280 nan 0.000 0.524 97 K N 0.796 121.131 120.400 -0.108 0.000 2.097 97 K HA -0.137 4.180 4.320 -0.004 0.000 0.206 97 K C 2.043 178.527 176.600 -0.193 0.000 1.049 97 K CA 1.179 57.367 56.287 -0.164 0.000 0.933 97 K CB -0.096 32.327 32.500 -0.128 0.000 0.717 97 K HN 0.385 nan 8.250 nan 0.000 0.442 98 E N -0.802 119.278 120.200 -0.199 0.000 2.031 98 E HA -0.102 4.246 4.350 -0.004 0.000 0.193 98 E C -0.292 175.947 176.600 -0.603 0.000 0.994 98 E CA 1.004 57.174 56.400 -0.384 0.000 0.800 98 E CB 0.094 29.585 29.700 -0.347 0.000 0.752 98 E HN 0.191 nan 8.360 nan 0.000 0.447 99 F N 0.721 120.511 119.950 -0.267 0.000 2.550 99 F HA 0.278 4.802 4.527 -0.004 0.000 0.312 99 F C -1.861 173.551 175.800 -0.647 0.000 1.256 99 F CA -2.021 55.662 58.000 -0.529 0.000 1.182 99 F CB 1.435 39.983 39.000 -0.755 0.000 1.383 99 F HN 0.081 nan 8.300 nan 0.000 0.541 100 P HA -0.160 nan 4.420 nan 0.000 0.236 100 P C 1.210 178.419 177.300 -0.152 0.000 1.172 100 P CA 1.140 64.052 63.100 -0.315 0.000 0.759 100 P CB -0.152 31.418 31.700 -0.217 0.000 0.843 101 W N -0.841 120.477 121.300 0.029 0.000 2.523 101 W HA 0.206 4.863 4.660 -0.005 0.000 0.278 101 W C 0.960 177.551 176.519 0.119 0.000 1.236 101 W CA -0.463 56.916 57.345 0.056 0.000 1.306 101 W CB -1.334 28.157 29.460 0.051 0.000 1.101 101 W HN -0.209 nan 8.180 nan 0.000 0.577 102 I N 4.009 124.527 120.570 -0.086 0.000 2.752 102 I HA -0.058 4.109 4.170 -0.004 0.000 0.287 102 I C 0.979 177.183 176.117 0.144 0.000 1.188 102 I CA 0.334 61.672 61.300 0.063 0.000 1.427 102 I CB 1.014 38.795 38.000 -0.364 0.000 1.365 102 I HN -0.105 nan 8.210 nan 0.000 0.585 103 S N 4.310 120.094 115.700 0.141 0.000 2.632 103 S HA 0.183 4.651 4.470 -0.004 0.000 0.267 103 S C 1.052 175.585 174.600 -0.112 0.000 1.276 103 S CA -0.620 57.606 58.200 0.044 0.000 0.998 103 S CB 1.581 64.775 63.200 -0.009 0.000 0.953 103 S HN 0.704 nan 8.310 nan 0.000 0.547 104 S N 1.567 117.152 115.700 -0.192 0.000 2.370 104 S HA -0.062 4.406 4.470 -0.004 0.000 0.226 104 S C 2.137 176.293 174.600 -0.740 0.000 1.033 104 S CA 1.343 59.196 58.200 -0.579 0.000 1.011 104 S CB -1.184 61.839 63.200 -0.296 0.000 0.852 104 S HN 0.953 nan 8.310 nan 0.000 0.457 105 G N 1.471 110.112 108.800 -0.266 0.000 2.418 105 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.217 105 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.217 105 G C 1.042 175.914 174.900 -0.047 0.000 1.158 105 G CA 1.047 46.097 45.100 -0.082 0.000 0.771 105 G HN 0.392 nan 8.290 nan 0.000 0.545 106 D N -0.499 119.876 120.400 -0.041 0.000 2.183 106 D HA -0.026 4.612 4.640 -0.004 0.000 0.203 106 D C 2.304 178.673 176.300 0.114 0.000 0.969 106 D CA 0.192 54.296 54.000 0.174 0.000 0.842 106 D CB -0.038 40.897 40.800 0.224 0.000 0.957 106 D HN 0.232 nan 8.370 nan 0.000 0.484 107 L N -0.357 120.750 121.223 -0.193 0.000 2.044 107 L HA -0.038 4.300 4.340 -0.004 0.000 0.205 107 L C 1.688 178.459 176.870 -0.165 0.000 1.075 107 L CA 1.494 56.142 54.840 -0.320 0.000 0.747 107 L CB -0.662 40.993 42.059 -0.673 0.000 0.903 107 L HN -0.106 nan 8.230 nan 0.000 0.435 108 F N 0.048 119.983 119.950 -0.025 0.000 2.171 108 F HA -0.148 4.376 4.527 -0.005 0.000 0.300 108 F C 2.867 178.692 175.800 0.040 0.000 1.090 108 F CA 1.165 59.168 58.000 0.005 0.000 1.293 108 F CB -1.756 37.262 39.000 0.030 0.000 1.013 108 F HN 0.334 nan 8.300 nan 0.000 0.486 109 S N 0.137 115.991 115.700 0.257 0.000 2.377 109 S HA -0.108 4.360 4.470 -0.004 0.000 0.223 109 S C 1.998 176.729 174.600 0.219 0.000 1.030 109 S CA 0.711 59.065 58.200 0.257 0.000 0.970 109 S CB -1.051 62.328 63.200 0.299 0.000 0.830 109 S HN 0.252 nan 8.310 nan 0.000 0.473 110 L N 3.054 124.328 121.223 0.085 0.000 2.079 110 L HA 0.110 4.447 4.340 -0.004 0.000 0.210 110 L C 2.387 179.117 176.870 -0.233 0.000 1.081 110 L CA 1.953 56.561 54.840 -0.386 0.000 0.752 110 L CB -1.441 40.248 42.059 -0.618 0.000 0.896 110 L HN 0.402 nan 8.230 nan 0.000 0.433 111 G N -1.208 107.528 108.800 -0.108 0.000 2.442 111 G HA2 -0.221 3.736 3.960 -0.004 0.000 0.219 111 G HA3 -0.221 3.736 3.960 -0.004 0.000 0.219 111 G C 1.472 176.368 174.900 -0.006 0.000 1.141 111 G CA 0.597 45.653 45.100 -0.074 0.000 0.763 111 G HN 0.598 nan 8.290 nan 0.000 0.554 112 G N -0.089 108.790 108.800 0.131 0.000 2.464 112 G HA2 0.017 3.974 3.960 -0.004 0.000 0.217 112 G HA3 0.017 3.974 3.960 -0.004 0.000 0.217 112 G C 1.673 176.729 174.900 0.261 0.000 1.138 112 G CA 0.852 46.106 45.100 0.257 0.000 0.793 112 G HN 0.299 nan 8.290 nan 0.000 0.539 113 V N 1.241 121.303 119.914 0.247 0.000 2.427 113 V HA -0.164 3.954 4.120 -0.004 0.000 0.248 113 V C 3.146 179.276 176.094 0.060 0.000 1.051 113 V CA 2.338 64.774 62.300 0.227 0.000 1.048 113 V CB -0.652 31.306 31.823 0.225 0.000 0.666 113 V HN 0.379 nan 8.190 nan 0.000 0.456 114 T N 0.367 114.842 114.554 -0.131 0.000 2.777 114 T HA -0.134 4.213 4.350 -0.004 0.000 0.266 114 T C 2.047 176.612 174.700 -0.226 0.000 1.040 114 T CA 1.543 63.395 62.100 -0.413 0.000 1.141 114 T CB -0.395 68.024 68.868 -0.749 0.000 0.868 114 T HN 0.560 nan 8.240 nan 0.000 0.444 115 A N 0.914 123.648 122.820 -0.144 0.000 1.930 115 A HA 0.002 4.320 4.320 -0.004 0.000 0.217 115 A C 2.580 180.100 177.584 -0.108 0.000 1.175 115 A CA 1.119 53.094 52.037 -0.102 0.000 0.627 115 A CB -0.924 18.029 19.000 -0.078 0.000 0.815 115 A HN 0.344 nan 8.150 nan 0.000 0.443 116 V N 0.192 120.015 119.914 -0.152 0.000 2.270 116 V HA -0.307 3.811 4.120 -0.004 0.000 0.245 116 V C 2.687 178.587 176.094 -0.323 0.000 1.043 116 V CA 2.227 64.319 62.300 -0.346 0.000 1.014 116 V CB -0.957 30.581 31.823 -0.474 0.000 0.645 116 V HN 0.644 nan 8.190 nan 0.000 0.447 117 Q N -0.537 119.164 119.800 -0.164 0.000 2.050 117 Q HA -0.224 4.113 4.340 -0.004 0.000 0.202 117 Q C 2.302 178.294 176.000 -0.014 0.000 0.980 117 Q CA 1.448 57.215 55.803 -0.060 0.000 0.840 117 Q CB -0.312 28.498 28.738 0.119 0.000 0.898 117 Q HN 0.547 nan 8.270 nan 0.000 0.424 118 E N 0.621 120.822 120.200 0.002 0.000 2.160 118 E HA -0.114 4.234 4.350 -0.004 0.000 0.195 118 E C 1.624 178.230 176.600 0.009 0.000 0.991 118 E CA 1.066 57.478 56.400 0.019 0.000 0.810 118 E CB -0.101 29.595 29.700 -0.006 0.000 0.742 118 E HN 0.454 nan 8.360 nan 0.000 0.466 119 M N -0.089 119.499 119.600 -0.019 0.000 2.639 119 M HA 0.030 4.508 4.480 -0.004 0.000 0.220 119 M C -0.190 176.123 176.300 0.022 0.000 1.155 119 M CA 0.346 55.654 55.300 0.015 0.000 1.003 119 M CB 0.010 32.629 32.600 0.032 0.000 1.725 119 M HN -0.025 nan 8.290 nan 0.000 0.489 120 Q N -1.021 118.772 119.800 -0.012 0.000 2.504 120 Q HA -0.121 4.217 4.340 -0.004 0.000 0.269 120 Q C 0.434 176.382 176.000 -0.087 0.000 0.970 120 Q CA 0.211 56.019 55.803 0.009 0.000 1.064 120 Q CB -2.102 26.694 28.738 0.097 0.000 1.355 120 Q HN 0.748 nan 8.270 nan 0.000 0.557 121 G N 0.827 109.402 108.800 -0.375 0.000 2.535 121 G HA2 0.570 4.527 3.960 -0.004 0.000 0.282 121 G HA3 0.570 4.527 3.960 -0.004 0.000 0.282 121 G C -2.198 172.236 174.900 -0.776 0.000 1.350 121 G CA -0.703 43.779 45.100 -1.029 0.000 1.039 121 G HN 0.032 nan 8.290 nan 0.000 0.509 122 P HA 0.249 nan 4.420 nan 0.000 0.277 122 P C -0.690 176.451 177.300 -0.266 0.000 1.271 122 P CA -0.551 62.284 63.100 -0.442 0.000 0.795 122 P CB 0.776 32.240 31.700 -0.393 0.000 1.101 123 K N 0.811 121.148 120.400 -0.105 0.000 2.270 123 K HA 0.393 4.711 4.320 -0.004 0.000 0.276 123 K C 0.033 176.640 176.600 0.012 0.000 1.023 123 K CA -0.178 56.097 56.287 -0.021 0.000 0.955 123 K CB 0.255 32.759 32.500 0.006 0.000 0.975 123 K HN 0.462 nan 8.250 nan 0.000 0.471 124 I N 4.814 125.434 120.570 0.084 0.000 2.466 124 I HA 0.175 4.343 4.170 -0.004 0.000 0.279 124 I C -2.259 173.955 176.117 0.161 0.000 1.033 124 I CA -2.355 59.026 61.300 0.135 0.000 1.123 124 I CB 1.860 39.999 38.000 0.231 0.000 1.237 124 I HN 0.200 nan 8.210 nan 0.000 0.460 125 P HA -0.083 nan 4.420 nan 0.000 0.267 125 P C -1.239 176.151 177.300 0.149 0.000 1.195 125 P CA 0.324 63.453 63.100 0.047 0.000 0.773 125 P CB 0.433 32.111 31.700 -0.036 0.000 0.837 126 W N 3.015 124.243 121.300 -0.120 0.000 3.118 126 W HA 0.535 5.192 4.660 -0.005 0.000 0.328 126 W C -1.370 175.012 176.519 -0.229 0.000 1.239 126 W CA -0.596 56.706 57.345 -0.072 0.000 1.176 126 W CB 1.596 31.138 29.460 0.137 0.000 1.433 126 W HN 0.228 nan 8.180 nan 0.000 0.562 127 R N 2.622 122.334 120.500 -1.314 0.000 2.837 127 R HA 0.734 5.071 4.340 -0.004 0.000 0.271 127 R C -0.668 174.563 176.300 -1.782 0.000 0.993 127 R CA -0.777 54.492 56.100 -1.385 0.000 0.931 127 R CB 1.401 31.054 30.300 -1.078 0.000 1.206 127 R HN 0.643 nan 8.270 nan 0.000 0.474 128 C N -1.434 117.141 119.300 -1.209 0.000 2.423 128 C HA 0.976 5.434 4.460 -0.004 0.000 0.378 128 C C 1.253 176.102 174.990 -0.235 0.000 1.244 128 C CA 0.316 58.874 59.018 -0.766 0.000 1.978 128 C CB 0.793 28.188 27.740 -0.576 0.000 2.252 128 C HN 1.049 nan 8.230 nan 0.000 0.526 129 G N 0.067 108.832 108.800 -0.058 0.000 2.367 129 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.181 129 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.181 129 G C 0.115 174.993 174.900 -0.036 0.000 1.000 129 G CA -0.384 44.742 45.100 0.043 0.000 0.693 129 G HN 0.921 nan 8.290 nan 0.000 0.480 130 R N 0.060 120.492 120.500 -0.112 0.000 2.697 130 R HA 0.406 4.743 4.340 -0.004 0.000 0.265 130 R C -0.165 175.880 176.300 -0.425 0.000 1.009 130 R CA 0.616 56.503 56.100 -0.355 0.000 1.099 130 R CB 0.780 30.934 30.300 -0.243 0.000 0.965 130 R HN 0.119 nan 8.270 nan 0.000 0.428 131 V N 2.031 121.445 119.914 -0.833 0.000 2.735 131 V HA 0.127 4.245 4.120 -0.004 0.000 0.310 131 V C -0.628 175.236 176.094 -0.383 0.000 1.061 131 V CA -0.950 61.085 62.300 -0.443 0.000 0.913 131 V CB 2.237 33.904 31.823 -0.260 0.000 1.005 131 V HN 0.667 nan 8.190 nan 0.000 0.428 132 D N 2.505 122.832 120.400 -0.122 0.000 2.345 132 D HA 0.512 5.149 4.640 -0.004 0.000 0.247 132 D C 0.239 176.593 176.300 0.089 0.000 1.108 132 D CA 0.427 54.423 54.000 -0.006 0.000 0.894 132 D CB 1.314 42.130 40.800 0.026 0.000 1.203 132 D HN 0.818 nan 8.370 nan 0.000 0.430 133 T N -0.942 113.722 114.554 0.183 0.000 2.893 133 T HA 0.620 4.967 4.350 -0.004 0.000 0.293 133 T C -2.825 172.061 174.700 0.310 0.000 1.027 133 T CA -2.304 59.937 62.100 0.236 0.000 0.988 133 T CB 1.782 70.805 68.868 0.258 0.000 1.043 133 T HN -0.076 nan 8.240 nan 0.000 0.461 134 P HA 0.062 nan 4.420 nan 0.000 0.267 134 P C 0.865 178.062 177.300 -0.171 0.000 1.195 134 P CA 0.063 63.222 63.100 0.099 0.000 0.773 134 P CB 0.417 32.142 31.700 0.042 0.000 0.837 135 E N 1.376 121.208 120.200 -0.612 0.000 2.284 135 E HA -0.295 4.053 4.350 -0.004 0.000 0.200 135 E C 0.892 177.147 176.600 -0.575 0.000 1.008 135 E CA 1.863 57.460 56.400 -1.338 0.000 0.829 135 E CB -0.186 28.963 29.700 -0.919 0.000 0.744 135 E HN 0.547 nan 8.360 nan 0.000 0.491 136 D N -1.270 118.969 120.400 -0.268 0.000 2.269 136 D HA -0.146 4.492 4.640 -0.004 0.000 0.208 136 D C 1.724 177.985 176.300 -0.065 0.000 0.963 136 D CA 1.349 55.270 54.000 -0.132 0.000 0.864 136 D CB -0.569 40.188 40.800 -0.072 0.000 0.936 136 D HN 0.178 nan 8.370 nan 0.000 0.505 137 T N -2.722 111.817 114.554 -0.024 0.000 3.215 137 T HA 0.004 4.351 4.350 -0.004 0.000 0.254 137 T C 0.536 175.284 174.700 0.080 0.000 1.149 137 T CA -0.256 61.886 62.100 0.070 0.000 1.042 137 T CB -1.024 67.936 68.868 0.154 0.000 0.966 137 T HN -0.003 nan 8.240 nan 0.000 0.534 138 T N 4.671 119.234 114.554 0.016 0.000 2.769 138 T HA 0.314 4.661 4.350 -0.004 0.000 0.293 138 T C -2.522 172.218 174.700 0.067 0.000 0.931 138 T CA -1.136 61.009 62.100 0.074 0.000 1.139 138 T CB 0.631 69.533 68.868 0.056 0.000 0.881 138 T HN 0.215 nan 8.240 nan 0.000 0.532 139 P HA 0.137 nan 4.420 nan 0.000 0.266 139 P C -0.108 177.227 177.300 0.059 0.000 1.195 139 P CA -0.182 62.962 63.100 0.074 0.000 0.768 139 P CB 0.404 32.156 31.700 0.086 0.000 0.838 140 D N 1.049 121.474 120.400 0.041 0.000 2.382 140 D HA 0.054 4.692 4.640 -0.004 0.000 0.240 140 D C 0.417 176.740 176.300 0.038 0.000 1.146 140 D CA 0.197 54.217 54.000 0.034 0.000 0.897 140 D CB 0.138 40.953 40.800 0.025 0.000 1.197 140 D HN 0.335 nan 8.370 nan 0.000 0.432 141 N N 0.317 119.039 118.700 0.037 0.000 2.479 141 N HA 0.283 5.020 4.740 -0.004 0.000 0.257 141 N C 0.807 176.338 175.510 0.034 0.000 1.232 141 N CA 0.263 53.334 53.050 0.035 0.000 0.920 141 N CB 0.788 39.296 38.487 0.035 0.000 1.105 141 N HN 0.629 nan 8.380 nan 0.000 0.444 142 G N 0.921 109.740 108.800 0.032 0.000 2.192 142 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.193 142 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.193 142 G C 0.687 175.627 174.900 0.067 0.000 0.999 142 G CA -0.423 44.706 45.100 0.048 0.000 0.659 142 G HN 0.593 nan 8.290 nan 0.000 0.503 143 R N -0.328 120.202 120.500 0.050 0.000 2.310 143 R HA 0.377 4.715 4.340 -0.004 0.000 0.202 143 R C 0.716 177.111 176.300 0.159 0.000 0.933 143 R CA 0.197 56.350 56.100 0.087 0.000 1.054 143 R CB 0.199 30.522 30.300 0.038 0.000 0.985 143 R HN 0.380 nan 8.270 nan 0.000 0.489 144 L N 1.847 123.089 121.223 0.031 0.000 2.334 144 L HA 0.418 4.755 4.340 -0.004 0.000 0.270 144 L C -1.956 174.833 176.870 -0.136 0.000 1.018 144 L CA -2.469 52.297 54.840 -0.123 0.000 0.811 144 L CB 1.047 42.867 42.059 -0.397 0.000 1.271 144 L HN -0.140 nan 8.230 nan 0.000 0.443 145 P HA 0.033 nan 4.420 nan 0.000 0.272 145 P C -1.291 176.004 177.300 -0.009 0.000 1.223 145 P CA -0.238 62.656 63.100 -0.344 0.000 0.784 145 P CB 0.823 32.132 31.700 -0.653 0.000 0.923 146 D N 0.278 120.726 120.400 0.080 0.000 2.193 146 D HA 0.325 4.962 4.640 -0.004 0.000 0.249 146 D C 0.541 176.850 176.300 0.015 0.000 1.034 146 D CA -0.569 53.435 54.000 0.008 0.000 0.902 146 D CB 1.990 42.715 40.800 -0.127 0.000 1.182 146 D HN 0.290 nan 8.370 nan 0.000 0.436 147 A N 2.593 125.445 122.820 0.053 0.000 2.044 147 A HA -0.026 4.292 4.320 -0.004 0.000 0.213 147 A C 1.261 178.848 177.584 0.005 0.000 1.169 147 A CA 0.255 52.305 52.037 0.021 0.000 0.724 147 A CB 0.121 19.075 19.000 -0.076 0.000 0.840 147 A HN 0.508 nan 8.150 nan 0.000 0.463 148 D N 0.753 121.183 120.400 0.049 0.000 2.856 148 D HA 0.172 4.810 4.640 -0.004 0.000 0.242 148 D C 0.356 176.646 176.300 -0.016 0.000 1.226 148 D CA 0.436 54.479 54.000 0.071 0.000 0.855 148 D CB -0.254 40.610 40.800 0.107 0.000 1.065 148 D HN 0.392 nan 8.370 nan 0.000 0.462 149 K N -0.264 120.117 120.400 -0.030 0.000 2.137 149 K HA 0.320 4.637 4.320 -0.004 0.000 0.251 149 K C -0.404 176.263 176.600 0.112 0.000 1.048 149 K CA -0.866 55.386 56.287 -0.058 0.000 0.873 149 K CB 1.399 33.628 32.500 -0.452 0.000 1.442 149 K HN 0.025 nan 8.250 nan 0.000 0.467 150 D N -1.252 119.258 120.400 0.183 0.000 2.687 150 D HA 0.282 4.919 4.640 -0.004 0.000 0.264 150 D C 0.626 177.093 176.300 0.278 0.000 1.091 150 D CA -0.552 53.578 54.000 0.217 0.000 1.123 150 D CB 0.885 41.794 40.800 0.181 0.000 1.407 150 D HN 0.419 nan 8.370 nan 0.000 0.591 151 A N -0.117 122.854 122.820 0.251 0.000 1.958 151 A HA -0.067 4.251 4.320 -0.004 0.000 0.221 151 A C 1.976 179.733 177.584 0.289 0.000 1.178 151 A CA 2.594 54.818 52.037 0.312 0.000 0.642 151 A CB -1.436 17.702 19.000 0.231 0.000 0.816 151 A HN 0.688 nan 8.150 nan 0.000 0.453 152 G N -2.427 106.503 108.800 0.218 0.000 2.430 152 G HA2 -0.125 3.832 3.960 -0.004 0.000 0.216 152 G HA3 -0.125 3.832 3.960 -0.004 0.000 0.216 152 G C 1.480 176.533 174.900 0.254 0.000 1.146 152 G CA 0.994 46.206 45.100 0.186 0.000 0.793 152 G HN 0.642 nan 8.290 nan 0.000 0.537 153 Y N 1.226 121.633 120.300 0.177 0.000 2.293 153 Y HA -0.078 4.469 4.550 -0.005 0.000 0.291 153 Y C 2.589 178.660 175.900 0.286 0.000 1.137 153 Y CA 1.340 59.559 58.100 0.199 0.000 1.202 153 Y CB -0.074 38.487 38.460 0.168 0.000 0.990 153 Y HN 0.028 nan 8.280 nan 0.000 0.537 154 V N 0.984 121.131 119.914 0.389 0.000 2.261 154 V HA -0.312 3.806 4.120 -0.004 0.000 0.246 154 V C 2.544 178.940 176.094 0.504 0.000 1.047 154 V CA 2.380 64.955 62.300 0.459 0.000 1.015 154 V CB -0.743 31.358 31.823 0.464 0.000 0.642 154 V HN 0.363 nan 8.190 nan 0.000 0.446 155 R N 0.301 121.049 120.500 0.414 0.000 2.091 155 R HA -0.189 4.149 4.340 -0.004 0.000 0.238 155 R C 2.406 178.854 176.300 0.248 0.000 1.136 155 R CA 2.260 58.563 56.100 0.338 0.000 0.959 155 R CB -0.441 29.954 30.300 0.159 0.000 0.856 155 R HN 0.750 nan 8.270 nan 0.000 0.437 156 T N -1.823 112.826 114.554 0.159 0.000 2.896 156 T HA -0.107 4.241 4.350 -0.004 0.000 0.263 156 T C 1.674 176.369 174.700 -0.007 0.000 1.050 156 T CA 0.815 62.954 62.100 0.065 0.000 1.140 156 T CB -0.522 68.366 68.868 0.032 0.000 0.877 156 T HN 0.298 nan 8.240 nan 0.000 0.457 157 F N 1.660 121.505 119.950 -0.175 0.000 2.126 157 F HA 0.033 4.557 4.527 -0.005 0.000 0.299 157 F C 1.652 177.341 175.800 -0.184 0.000 1.096 157 F CA 0.897 58.710 58.000 -0.312 0.000 1.255 157 F CB -0.603 38.057 39.000 -0.567 0.000 0.997 157 F HN 0.096 nan 8.300 nan 0.000 0.479 158 F N 0.918 120.921 119.950 0.089 0.000 2.325 158 F HA -0.124 4.402 4.527 -0.003 0.000 0.299 158 F C 2.380 178.150 175.800 -0.051 0.000 1.090 158 F CA 1.285 59.307 58.000 0.037 0.000 1.392 158 F CB -0.801 38.304 39.000 0.175 0.000 1.053 158 F HN 0.053 nan 8.300 nan 0.000 0.521 159 Q N -0.240 119.620 119.800 0.100 0.000 2.234 159 Q HA -0.218 4.119 4.340 -0.004 0.000 0.206 159 Q C 2.182 178.136 176.000 -0.076 0.000 0.980 159 Q CA 1.136 56.965 55.803 0.043 0.000 0.869 159 Q CB -0.327 28.434 28.738 0.038 0.000 0.912 159 Q HN 0.350 nan 8.270 nan 0.000 0.436 160 R N 0.567 120.944 120.500 -0.205 0.000 2.152 160 R HA -0.083 4.254 4.340 -0.004 0.000 0.232 160 R C 1.473 177.562 176.300 -0.352 0.000 1.117 160 R CA 0.870 56.760 56.100 -0.352 0.000 0.981 160 R CB 0.072 30.101 30.300 -0.452 0.000 0.870 160 R HN 0.301 nan 8.270 nan 0.000 0.451 161 L N -0.287 120.864 121.223 -0.120 0.000 2.585 161 L HA 0.091 4.429 4.340 -0.004 0.000 0.226 161 L C 0.297 177.394 176.870 0.379 0.000 1.113 161 L CA -0.031 54.945 54.840 0.226 0.000 0.876 161 L CB 0.000 42.244 42.059 0.307 0.000 1.072 161 L HN 0.250 nan 8.230 nan 0.000 0.468 162 N N 0.555 119.366 118.700 0.185 0.000 2.920 162 N HA -0.143 4.594 4.740 -0.004 0.000 0.247 162 N C -0.601 175.015 175.510 0.178 0.000 1.123 162 N CA 0.569 53.724 53.050 0.174 0.000 0.711 162 N CB -0.762 37.894 38.487 0.282 0.000 1.065 162 N HN 0.091 nan 8.380 nan 0.000 0.554 163 M N 0.526 120.248 119.600 0.203 0.000 2.456 163 M HA 0.368 4.845 4.480 -0.004 0.000 0.324 163 M C 0.751 177.129 176.300 0.131 0.000 1.124 163 M CA -0.781 54.621 55.300 0.169 0.000 0.959 163 M CB 1.631 34.360 32.600 0.215 0.000 1.692 163 M HN 0.320 nan 8.290 nan 0.000 0.444 164 N N 0.605 119.356 118.700 0.085 0.000 2.418 164 N HA 0.197 4.935 4.740 -0.004 0.000 0.283 164 N C 0.036 175.592 175.510 0.076 0.000 1.267 164 N CA -0.245 52.853 53.050 0.080 0.000 0.975 164 N CB 0.443 38.969 38.487 0.065 0.000 1.167 164 N HN 0.399 nan 8.380 nan 0.000 0.581 165 D N -0.790 119.680 120.400 0.116 0.000 2.117 165 D HA -0.157 4.481 4.640 -0.004 0.000 0.197 165 D C 1.695 178.069 176.300 0.123 0.000 0.987 165 D CA 1.347 55.473 54.000 0.210 0.000 0.829 165 D CB -0.191 40.738 40.800 0.216 0.000 0.961 165 D HN 0.641 nan 8.370 nan 0.000 0.460 166 R N 0.784 121.336 120.500 0.087 0.000 2.073 166 R HA -0.078 4.259 4.340 -0.004 0.000 0.229 166 R C 1.827 178.193 176.300 0.109 0.000 1.120 166 R CA 1.090 57.248 56.100 0.098 0.000 0.967 166 R CB 0.078 30.431 30.300 0.088 0.000 0.862 166 R HN 0.183 nan 8.270 nan 0.000 0.436 167 E N 0.034 120.263 120.200 0.049 0.000 2.204 167 E HA -0.154 4.193 4.350 -0.004 0.000 0.194 167 E C 1.923 178.449 176.600 -0.123 0.000 0.989 167 E CA 1.295 57.694 56.400 -0.002 0.000 0.824 167 E CB 0.057 29.756 29.700 -0.003 0.000 0.756 167 E HN 0.323 nan 8.360 nan 0.000 0.477 168 V N -0.738 119.037 119.914 -0.232 0.000 2.649 168 V HA -0.098 4.019 4.120 -0.004 0.000 0.248 168 V C 1.970 177.815 176.094 -0.415 0.000 1.054 168 V CA 0.889 62.855 62.300 -0.557 0.000 1.073 168 V CB 0.104 31.367 31.823 -0.933 0.000 0.699 168 V HN 0.061 nan 8.190 nan 0.000 0.463 169 V N 1.204 120.995 119.914 -0.204 0.000 2.379 169 V HA -0.042 4.075 4.120 -0.004 0.000 0.245 169 V C 3.092 179.314 176.094 0.214 0.000 1.044 169 V CA 1.974 64.255 62.300 -0.031 0.000 1.036 169 V CB -1.148 30.702 31.823 0.045 0.000 0.664 169 V HN 0.658 nan 8.190 nan 0.000 0.453 170 A N 0.073 123.051 122.820 0.263 0.000 1.858 170 A HA -0.140 4.177 4.320 -0.004 0.000 0.216 170 A C 2.208 179.972 177.584 0.300 0.000 1.190 170 A CA 1.718 53.939 52.037 0.307 0.000 0.617 170 A CB -0.604 18.532 19.000 0.226 0.000 0.827 170 A HN 0.471 nan 8.150 nan 0.000 0.443 171 L N -1.804 119.438 121.223 0.032 0.000 2.043 171 L HA -0.233 4.104 4.340 -0.004 0.000 0.212 171 L C 2.758 179.518 176.870 -0.183 0.000 1.075 171 L CA 1.841 56.642 54.840 -0.065 0.000 0.752 171 L CB -0.438 41.484 42.059 -0.228 0.000 0.891 171 L HN 0.414 nan 8.230 nan 0.000 0.432 172 M N 0.139 119.523 119.600 -0.360 0.000 2.296 172 M HA -0.065 4.412 4.480 -0.004 0.000 0.265 172 M C 1.982 177.635 176.300 -1.078 0.000 1.064 172 M CA 1.418 56.262 55.300 -0.759 0.000 1.109 172 M CB -0.634 31.590 32.600 -0.627 0.000 1.396 172 M HN 0.177 nan 8.290 nan 0.000 0.430 173 G N -0.802 107.620 108.800 -0.629 0.000 2.501 173 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.220 173 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.220 173 G C 1.487 175.960 174.900 -0.712 0.000 1.114 173 G CA 0.818 45.395 45.100 -0.871 0.000 0.757 173 G HN 0.625 nan 8.290 nan 0.000 0.559 174 A N -0.032 122.509 122.820 -0.465 0.000 2.125 174 A HA -0.056 4.262 4.320 -0.004 0.000 0.219 174 A C 1.755 179.051 177.584 -0.480 0.000 1.156 174 A CA 0.998 52.834 52.037 -0.336 0.000 0.671 174 A CB -0.679 18.282 19.000 -0.067 0.000 0.794 174 A HN 0.629 nan 8.150 nan 0.000 0.459 175 H N -1.007 117.408 119.070 -1.092 0.000 2.562 175 H HA 0.165 4.718 4.556 -0.004 0.000 0.272 175 H C 2.016 176.786 175.328 -0.931 0.000 1.019 175 H CA 0.035 55.173 56.048 -1.516 0.000 1.160 175 H CB 0.169 28.649 29.762 -2.137 0.000 1.334 175 H HN 0.606 nan 8.280 nan 0.000 0.611 176 A N 0.673 123.206 122.820 -0.479 0.000 2.067 176 A HA 0.048 4.365 4.320 -0.004 0.000 0.217 176 A C 0.904 178.457 177.584 -0.052 0.000 1.156 176 A CA 0.207 52.132 52.037 -0.186 0.000 0.683 176 A CB 0.039 18.877 19.000 -0.270 0.000 0.808 176 A HN 0.189 nan 8.150 nan 0.000 0.455 177 L N -0.302 120.878 121.223 -0.072 0.000 2.292 177 L HA 0.581 4.918 4.340 -0.004 0.000 0.284 177 L C 1.111 178.080 176.870 0.165 0.000 1.065 177 L CA 0.146 55.009 54.840 0.038 0.000 0.806 177 L CB 0.711 42.782 42.059 0.020 0.000 1.175 177 L HN 0.546 nan 8.230 nan 0.000 0.431 178 G N 3.126 112.031 108.800 0.175 0.000 2.553 178 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.242 178 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.242 178 G C -0.677 174.349 174.900 0.210 0.000 1.277 178 G CA 0.214 45.433 45.100 0.199 0.000 0.910 178 G HN 0.975 nan 8.290 nan 0.000 0.576 179 K N -2.538 117.916 120.400 0.090 0.000 2.580 179 K HA 0.711 5.028 4.320 -0.004 0.000 0.288 179 K C -0.493 175.821 176.600 -0.477 0.000 1.041 179 K CA -0.267 55.822 56.287 -0.331 0.000 0.855 179 K CB 0.797 33.093 32.500 -0.340 0.000 1.543 179 K HN 1.447 nan 8.250 nan 0.000 0.388 180 T N -1.085 113.075 114.554 -0.657 0.000 2.902 180 T HA 0.452 4.800 4.350 -0.004 0.000 0.283 180 T C -0.830 173.598 174.700 -0.454 0.000 1.009 180 T CA -0.621 61.261 62.100 -0.364 0.000 1.051 180 T CB 0.637 69.361 68.868 -0.241 0.000 0.999 180 T HN 0.556 nan 8.240 nan 0.000 0.474 181 H N 1.822 120.874 119.070 -0.031 0.000 2.551 181 H HA 0.396 4.949 4.556 -0.004 0.000 0.321 181 H C 0.887 176.207 175.328 -0.014 0.000 1.028 181 H CA -0.829 55.199 56.048 -0.034 0.000 1.215 181 H CB 1.513 31.259 29.762 -0.027 0.000 1.414 181 H HN 0.535 nan 8.280 nan 0.000 0.480 182 L N 3.412 124.658 121.223 0.039 0.000 2.089 182 L HA -0.266 4.072 4.340 -0.004 0.000 0.213 182 L C 2.124 179.004 176.870 0.018 0.000 1.079 182 L CA 1.808 56.649 54.840 0.002 0.000 0.758 182 L CB -0.166 41.874 42.059 -0.033 0.000 0.891 182 L HN 0.671 nan 8.230 nan 0.000 0.433 183 K N -2.134 118.292 120.400 0.043 0.000 2.288 183 K HA -0.090 4.227 4.320 -0.004 0.000 0.201 183 K C 1.612 178.234 176.600 0.037 0.000 1.048 183 K CA 1.389 57.693 56.287 0.028 0.000 0.956 183 K CB -0.344 32.170 32.500 0.023 0.000 0.746 183 K HN 0.281 nan 8.250 nan 0.000 0.461 184 N N 0.860 119.604 118.700 0.073 0.000 2.305 184 N HA -0.057 4.680 4.740 -0.004 0.000 0.179 184 N C 1.216 176.777 175.510 0.085 0.000 1.019 184 N CA 1.579 54.672 53.050 0.072 0.000 0.869 184 N CB 0.584 39.135 38.487 0.106 0.000 1.000 184 N HN 0.455 nan 8.380 nan 0.000 0.431 185 S N -2.713 113.049 115.700 0.102 0.000 2.911 185 S HA 0.386 4.853 4.470 -0.004 0.000 0.261 185 S C 1.080 175.703 174.600 0.038 0.000 1.021 185 S CA 0.469 58.745 58.200 0.127 0.000 1.222 185 S CB 0.542 63.886 63.200 0.241 0.000 1.171 185 S HN 0.331 nan 8.310 nan 0.000 0.669 186 G N 0.378 109.131 108.800 -0.078 0.000 2.199 186 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.254 186 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.254 186 G C -0.190 174.390 174.900 -0.535 0.000 0.982 186 G CA 0.529 45.442 45.100 -0.313 0.000 0.632 186 G HN 0.608 nan 8.290 nan 0.000 0.529 187 Y N -0.145 120.143 120.300 -0.020 0.000 2.549 187 Y HA 0.753 5.301 4.550 -0.004 0.000 0.339 187 Y C 0.235 176.073 175.900 -0.103 0.000 1.053 187 Y CA -1.044 57.021 58.100 -0.058 0.000 1.105 187 Y CB 2.038 40.468 38.460 -0.051 0.000 1.258 187 Y HN 0.130 nan 8.280 nan 0.000 0.478 188 E N 0.498 120.706 120.200 0.013 0.000 2.291 188 E HA 0.637 4.985 4.350 -0.004 0.000 0.276 188 E C -0.666 175.841 176.600 -0.155 0.000 0.896 188 E CA -0.212 56.130 56.400 -0.097 0.000 0.774 188 E CB 1.600 31.255 29.700 -0.075 0.000 1.227 188 E HN 0.919 nan 8.360 nan 0.000 0.413 189 G N 3.540 112.184 108.800 -0.260 0.000 2.340 189 G HA2 0.160 4.118 3.960 -0.004 0.000 0.527 189 G HA3 0.160 4.118 3.960 -0.004 0.000 0.527 189 G C -3.152 171.503 174.900 -0.408 0.000 1.381 189 G CA -0.434 44.523 45.100 -0.239 0.000 1.001 189 G HN 0.479 nan 8.290 nan 0.000 0.626 190 P HA 0.351 nan 4.420 nan 0.000 0.289 190 P C 0.351 177.525 177.300 -0.210 0.000 1.293 190 P CA -0.749 62.191 63.100 -0.267 0.000 0.897 190 P CB 1.489 33.168 31.700 -0.034 0.000 1.166 191 W N 1.318 122.613 121.300 -0.007 0.000 2.518 191 W HA 0.129 4.787 4.660 -0.004 0.000 0.273 191 W C 1.024 177.426 176.519 -0.194 0.000 1.247 191 W CA 1.082 58.435 57.345 0.014 0.000 1.288 191 W CB 0.035 29.532 29.460 0.061 0.000 1.107 191 W HN 0.500 nan 8.180 nan 0.000 0.586 192 G N -1.989 106.732 108.800 -0.132 0.000 2.706 192 G HA2 0.443 4.401 3.960 -0.004 0.000 0.307 192 G HA3 0.443 4.401 3.960 -0.004 0.000 0.307 192 G C 0.069 174.740 174.900 -0.381 0.000 1.307 192 G CA 0.069 44.773 45.100 -0.660 0.000 0.790 192 G HN -0.104 nan 8.290 nan 0.000 0.503 193 A N -0.881 121.750 122.820 -0.315 0.000 1.887 193 A HA 0.590 4.907 4.320 -0.004 0.000 0.212 193 A C 1.837 179.426 177.584 0.008 0.000 1.198 193 A CA 1.794 53.821 52.037 -0.017 0.000 0.628 193 A CB -0.445 18.601 19.000 0.076 0.000 0.847 193 A HN 1.774 nan 8.150 nan 0.000 0.449 194 A N 1.220 124.038 122.820 -0.003 0.000 3.168 194 A HA 0.289 4.607 4.320 -0.004 0.000 0.260 194 A C 0.415 178.020 177.584 0.035 0.000 1.598 194 A CA -0.436 51.618 52.037 0.028 0.000 1.285 194 A CB -0.824 18.197 19.000 0.034 0.000 1.149 194 A HN 0.494 nan 8.150 nan 0.000 0.630 195 N N 1.398 120.125 118.700 0.045 0.000 2.503 195 N HA -0.184 4.553 4.740 -0.004 0.000 0.189 195 N C 0.779 176.331 175.510 0.070 0.000 1.048 195 N CA 1.552 54.640 53.050 0.064 0.000 0.905 195 N CB -0.206 38.323 38.487 0.069 0.000 0.951 195 N HN 0.950 nan 8.380 nan 0.000 0.446 196 N N -0.754 117.987 118.700 0.069 0.000 2.160 196 N HA 0.071 4.808 4.740 -0.004 0.000 0.226 196 N C -0.472 175.087 175.510 0.082 0.000 1.256 196 N CA -0.291 52.805 53.050 0.077 0.000 0.890 196 N CB 0.788 39.324 38.487 0.082 0.000 1.116 196 N HN -0.054 nan 8.380 nan 0.000 0.517 197 V N 0.373 120.337 119.914 0.084 0.000 2.588 197 V HA 0.500 4.617 4.120 -0.004 0.000 0.304 197 V C -1.252 174.927 176.094 0.141 0.000 1.042 197 V CA -0.890 61.476 62.300 0.111 0.000 0.877 197 V CB 1.549 33.434 31.823 0.103 0.000 0.996 197 V HN 0.134 nan 8.190 nan 0.000 0.425 198 F N 7.274 127.218 119.950 -0.009 0.000 2.468 198 F HA 0.587 5.111 4.527 -0.005 0.000 0.356 198 F C 0.770 176.686 175.800 0.194 0.000 1.167 198 F CA 1.021 59.002 58.000 -0.031 0.000 1.135 198 F CB 0.409 39.246 39.000 -0.272 0.000 1.197 198 F HN 0.920 nan 8.300 nan 0.000 0.569 199 T N 0.732 115.350 114.554 0.105 0.000 2.591 199 T HA 0.296 4.644 4.350 -0.004 0.000 0.274 199 T C 0.237 175.098 174.700 0.269 0.000 0.945 199 T CA -0.477 61.799 62.100 0.293 0.000 1.087 199 T CB 1.138 70.100 68.868 0.155 0.000 1.416 199 T HN 0.538 nan 8.240 nan 0.000 0.514 200 N N -0.945 117.891 118.700 0.226 0.000 2.321 200 N HA 0.187 4.925 4.740 -0.004 0.000 0.242 200 N C 1.112 176.662 175.510 0.067 0.000 1.141 200 N CA -0.503 52.622 53.050 0.125 0.000 0.864 200 N CB 0.458 39.044 38.487 0.165 0.000 1.100 200 N HN 0.648 nan 8.380 nan 0.000 0.510 201 E N 0.905 121.113 120.200 0.012 0.000 2.097 201 E HA -0.260 4.087 4.350 -0.004 0.000 0.196 201 E C 1.133 177.699 176.600 -0.057 0.000 1.000 201 E CA 1.162 57.553 56.400 -0.015 0.000 0.804 201 E CB -0.119 29.558 29.700 -0.039 0.000 0.740 201 E HN 0.470 nan 8.360 nan 0.000 0.454 202 F N 0.799 120.566 119.950 -0.306 0.000 2.039 202 F HA -0.364 4.160 4.527 -0.005 0.000 0.296 202 F C 1.887 177.434 175.800 -0.421 0.000 1.119 202 F CA 2.296 60.017 58.000 -0.466 0.000 1.211 202 F CB -0.852 37.627 39.000 -0.868 0.000 0.956 202 F HN 0.131 nan 8.300 nan 0.000 0.496 203 Y N -0.086 120.101 120.300 -0.188 0.000 2.200 203 Y HA -0.130 4.419 4.550 -0.002 0.000 0.290 203 Y C 2.372 178.189 175.900 -0.138 0.000 1.137 203 Y CA 1.384 59.360 58.100 -0.207 0.000 1.163 203 Y CB -1.026 37.374 38.460 -0.100 0.000 0.988 203 Y HN 0.093 nan 8.280 nan 0.000 0.518 204 L N -0.340 120.916 121.223 0.055 0.000 2.141 204 L HA -0.184 4.153 4.340 -0.004 0.000 0.209 204 L C 1.981 178.878 176.870 0.044 0.000 1.094 204 L CA 0.946 55.812 54.840 0.044 0.000 0.763 204 L CB -0.477 41.607 42.059 0.042 0.000 0.908 204 L HN 0.199 nan 8.230 nan 0.000 0.437 205 N N -0.027 118.690 118.700 0.028 0.000 2.106 205 N HA -0.150 4.588 4.740 -0.004 0.000 0.188 205 N C 1.732 177.453 175.510 0.351 0.000 1.029 205 N CA 0.915 54.063 53.050 0.164 0.000 0.848 205 N CB -0.356 38.217 38.487 0.142 0.000 1.007 205 N HN 0.059 nan 8.380 nan 0.000 0.423 206 L N 1.056 122.359 121.223 0.133 0.000 1.978 206 L HA -0.166 4.172 4.340 -0.004 0.000 0.218 206 L C 1.852 178.878 176.870 0.259 0.000 1.075 206 L CA 1.690 56.556 54.840 0.044 0.000 0.767 206 L CB -1.015 40.773 42.059 -0.451 0.000 0.890 206 L HN 0.309 nan 8.230 nan 0.000 0.434 207 L N -4.051 117.233 121.223 0.102 0.000 2.446 207 L HA 0.159 4.496 4.340 -0.004 0.000 0.219 207 L C 1.611 178.532 176.870 0.086 0.000 1.116 207 L CA 1.301 56.191 54.840 0.084 0.000 0.844 207 L CB -0.959 41.109 42.059 0.016 0.000 0.970 207 L HN 0.181 nan 8.230 nan 0.000 0.457 208 N N -1.005 117.741 118.700 0.077 0.000 2.368 208 N HA 0.054 4.791 4.740 -0.004 0.000 0.178 208 N C 0.387 175.861 175.510 -0.060 0.000 1.076 208 N CA -0.089 52.969 53.050 0.014 0.000 0.889 208 N CB 0.278 38.774 38.487 0.014 0.000 1.040 208 N HN 0.294 nan 8.380 nan 0.000 0.463 209 E N 0.988 121.112 120.200 -0.126 0.000 2.397 209 E HA 0.044 4.392 4.350 -0.004 0.000 0.254 209 E C -0.824 175.446 176.600 -0.549 0.000 1.231 209 E CA 0.381 56.489 56.400 -0.487 0.000 0.954 209 E CB 0.442 29.515 29.700 -1.045 0.000 1.024 209 E HN 0.077 nan 8.360 nan 0.000 0.481 210 D N 0.219 120.251 120.400 -0.613 0.000 2.461 210 D HA 0.239 4.876 4.640 -0.004 0.000 0.240 210 D C -1.173 174.932 176.300 -0.325 0.000 1.094 210 D CA -0.335 53.481 54.000 -0.306 0.000 0.868 210 D CB 0.343 41.021 40.800 -0.205 0.000 1.062 210 D HN 0.162 nan 8.370 nan 0.000 0.530 211 W N 2.915 124.291 121.300 0.127 0.000 2.438 211 W HA 0.500 5.156 4.660 -0.006 0.000 0.324 211 W C 0.429 177.102 176.519 0.256 0.000 1.119 211 W CA -0.928 56.524 57.345 0.179 0.000 1.221 211 W CB 1.251 30.791 29.460 0.132 0.000 1.253 211 W HN -0.125 nan 8.180 nan 0.000 0.555 212 K N 2.551 123.240 120.400 0.481 0.000 2.378 212 K HA 0.456 4.773 4.320 -0.004 0.000 0.252 212 K C -1.293 175.349 176.600 0.069 0.000 0.931 212 K CA -1.246 55.193 56.287 0.254 0.000 0.794 212 K CB 2.593 35.149 32.500 0.094 0.000 1.181 212 K HN 0.397 nan 8.250 nan 0.000 0.425 213 L N 1.776 122.796 121.223 -0.338 0.000 2.379 213 L HA 0.413 4.751 4.340 -0.004 0.000 0.269 213 L C -0.590 176.046 176.870 -0.389 0.000 1.084 213 L CA 0.625 54.957 54.840 -0.847 0.000 0.802 213 L CB 0.868 41.960 42.059 -1.611 0.000 1.175 213 L HN 0.689 nan 8.230 nan 0.000 0.448 214 E N 2.121 122.123 120.200 -0.329 0.000 2.422 214 E HA 0.351 4.698 4.350 -0.004 0.000 0.280 214 E C -1.625 174.881 176.600 -0.157 0.000 1.091 214 E CA -1.038 55.252 56.400 -0.183 0.000 0.849 214 E CB 1.574 31.210 29.700 -0.106 0.000 1.353 214 E HN 0.470 nan 8.360 nan 0.000 0.449 215 K N 1.619 121.951 120.400 -0.113 0.000 2.182 215 K HA 0.351 4.669 4.320 -0.004 0.000 0.262 215 K C -0.183 176.370 176.600 -0.078 0.000 0.957 215 K CA -0.811 55.418 56.287 -0.096 0.000 0.842 215 K CB 1.122 33.571 32.500 -0.086 0.000 1.099 215 K HN 0.457 nan 8.250 nan 0.000 0.438 216 N N 0.459 119.108 118.700 -0.084 0.000 2.514 216 N HA 0.075 4.813 4.740 -0.004 0.000 0.299 216 N C -0.051 175.409 175.510 -0.083 0.000 1.292 216 N CA -0.220 52.782 53.050 -0.079 0.000 0.963 216 N CB 0.242 38.680 38.487 -0.082 0.000 1.124 216 N HN 0.346 nan 8.380 nan 0.000 0.580 217 D N -1.552 118.800 120.400 -0.079 0.000 2.333 217 D HA 0.174 4.811 4.640 -0.004 0.000 0.208 217 D C 1.176 177.429 176.300 -0.078 0.000 0.984 217 D CA 0.713 54.672 54.000 -0.068 0.000 0.873 217 D CB -0.295 40.471 40.800 -0.056 0.000 0.935 217 D HN 0.651 nan 8.370 nan 0.000 0.521 218 A N 0.399 123.155 122.820 -0.107 0.000 2.208 218 A HA 0.048 4.366 4.320 -0.004 0.000 0.209 218 A C 1.027 178.536 177.584 -0.125 0.000 1.161 218 A CA 0.733 52.697 52.037 -0.121 0.000 0.782 218 A CB -0.438 18.462 19.000 -0.167 0.000 0.816 218 A HN 0.226 nan 8.150 nan 0.000 0.477 219 N N -1.775 116.854 118.700 -0.119 0.000 3.003 219 N HA -0.125 4.612 4.740 -0.004 0.000 0.237 219 N C -0.832 174.605 175.510 -0.122 0.000 0.969 219 N CA 0.848 53.836 53.050 -0.103 0.000 0.941 219 N CB -1.632 36.808 38.487 -0.078 0.000 1.098 219 N HN 0.518 nan 8.380 nan 0.000 0.563 220 N N 0.850 119.443 118.700 -0.177 0.000 2.482 220 N HA 0.275 5.013 4.740 -0.004 0.000 0.279 220 N C -0.521 174.920 175.510 -0.114 0.000 1.182 220 N CA -0.072 52.866 53.050 -0.186 0.000 0.969 220 N CB 0.660 38.910 38.487 -0.394 0.000 1.201 220 N HN 0.265 nan 8.380 nan 0.000 0.523 221 E N 0.514 120.686 120.200 -0.047 0.000 2.202 221 E HA 0.352 4.700 4.350 -0.004 0.000 0.272 221 E C -0.492 176.115 176.600 0.011 0.000 0.951 221 E CA -0.638 55.712 56.400 -0.083 0.000 0.813 221 E CB 1.765 31.363 29.700 -0.169 0.000 1.151 221 E HN 0.512 nan 8.360 nan 0.000 0.398 222 Q N 0.389 120.123 119.800 -0.110 0.000 2.534 222 Q HA 0.432 4.769 4.340 -0.004 0.000 0.290 222 Q C -1.605 174.236 176.000 -0.263 0.000 0.991 222 Q CA -1.060 54.702 55.803 -0.067 0.000 0.783 222 Q CB 1.008 29.833 28.738 0.146 0.000 1.470 222 Q HN 0.469 nan 8.270 nan 0.000 0.406 223 W N 1.299 122.570 121.300 -0.049 0.000 2.331 223 W HA 0.449 5.108 4.660 -0.002 0.000 0.306 223 W C -0.753 175.866 176.519 0.167 0.000 1.162 223 W CA 0.070 57.392 57.345 -0.039 0.000 1.232 223 W CB 1.156 30.437 29.460 -0.298 0.000 1.235 223 W HN 0.423 nan 8.180 nan 0.000 0.479 224 D N 1.629 122.285 120.400 0.427 0.000 2.350 224 D HA 0.326 4.963 4.640 -0.004 0.000 0.245 224 D C -0.267 176.239 176.300 0.343 0.000 1.036 224 D CA -0.409 53.803 54.000 0.352 0.000 0.848 224 D CB 1.956 42.833 40.800 0.128 0.000 1.307 224 D HN 0.236 nan 8.370 nan 0.000 0.469 225 S N 0.253 116.035 115.700 0.137 0.000 2.638 225 S HA 0.314 4.782 4.470 -0.004 0.000 0.298 225 S C 1.072 175.527 174.600 -0.241 0.000 1.111 225 S CA -0.660 57.339 58.200 -0.334 0.000 1.027 225 S CB 2.168 64.822 63.200 -0.910 0.000 1.064 225 S HN 0.399 nan 8.310 nan 0.000 0.525 226 K N 1.208 121.454 120.400 -0.256 0.000 2.152 226 K HA -0.011 4.306 4.320 -0.004 0.000 0.206 226 K C 1.617 178.064 176.600 -0.256 0.000 1.048 226 K CA 1.899 58.066 56.287 -0.201 0.000 0.933 226 K CB -0.805 31.593 32.500 -0.169 0.000 0.721 226 K HN 0.370 nan 8.250 nan 0.000 0.447 227 S N -0.226 115.239 115.700 -0.392 0.000 2.595 227 S HA 0.099 4.566 4.470 -0.004 0.000 0.235 227 S C 1.237 175.436 174.600 -0.669 0.000 0.974 227 S CA 0.764 58.636 58.200 -0.547 0.000 0.942 227 S CB -0.415 62.311 63.200 -0.791 0.000 0.766 227 S HN 0.789 nan 8.310 nan 0.000 0.536 228 G N -0.193 108.331 108.800 -0.460 0.000 2.176 228 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.232 228 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.232 228 G C -0.077 174.740 174.900 -0.138 0.000 0.986 228 G CA 0.014 44.950 45.100 -0.273 0.000 0.643 228 G HN 0.463 nan 8.290 nan 0.000 0.522 229 Y N 0.207 120.530 120.300 0.039 0.000 2.392 229 Y HA 0.803 5.350 4.550 -0.005 0.000 0.323 229 Y C 0.695 176.743 175.900 0.247 0.000 1.291 229 Y CA -0.998 57.179 58.100 0.129 0.000 1.345 229 Y CB 0.580 39.178 38.460 0.229 0.000 1.320 229 Y HN 0.422 nan 8.280 nan 0.000 0.518 230 M N 0.693 120.504 119.600 0.351 0.000 2.619 230 M HA 0.803 5.280 4.480 -0.004 0.000 0.297 230 M C -1.543 174.779 176.300 0.036 0.000 1.229 230 M CA -0.719 54.705 55.300 0.207 0.000 0.860 230 M CB 2.523 35.108 32.600 -0.023 0.000 1.741 230 M HN 0.366 nan 8.290 nan 0.000 0.462 231 M N 2.790 122.369 119.600 -0.036 0.000 2.386 231 M HA 0.526 5.003 4.480 -0.004 0.000 0.293 231 M C -1.444 174.915 176.300 0.097 0.000 1.120 231 M CA -0.391 54.872 55.300 -0.061 0.000 0.909 231 M CB 2.217 34.526 32.600 -0.485 0.000 1.661 231 M HN 0.870 nan 8.290 nan 0.000 0.452 232 L N 3.152 124.478 121.223 0.170 0.000 2.453 232 L HA 0.229 4.567 4.340 -0.004 0.000 0.261 232 L C -1.460 175.521 176.870 0.184 0.000 1.179 232 L CA -1.502 53.361 54.840 0.039 0.000 0.813 232 L CB 0.100 42.145 42.059 -0.024 0.000 1.110 232 L HN 0.410 nan 8.230 nan 0.000 0.466 233 P HA -0.257 nan 4.420 nan 0.000 0.218 233 P C 1.567 178.999 177.300 0.219 0.000 1.165 233 P CA 2.344 65.623 63.100 0.299 0.000 0.922 233 P CB 0.002 31.814 31.700 0.188 0.000 0.794 234 T N -3.675 110.974 114.554 0.159 0.000 2.822 234 T HA -0.200 4.147 4.350 -0.004 0.000 0.270 234 T C 1.287 176.072 174.700 0.142 0.000 1.064 234 T CA 1.747 63.946 62.100 0.166 0.000 1.131 234 T CB -1.020 67.952 68.868 0.173 0.000 0.858 234 T HN 0.109 nan 8.240 nan 0.000 0.483 235 D N -0.032 120.467 120.400 0.165 0.000 2.149 235 D HA -0.001 4.636 4.640 -0.004 0.000 0.206 235 D C 1.773 178.060 176.300 -0.022 0.000 0.967 235 D CA 0.808 54.901 54.000 0.156 0.000 0.848 235 D CB -0.633 40.349 40.800 0.304 0.000 0.998 235 D HN 0.414 nan 8.370 nan 0.000 0.474 236 Y N 2.351 122.515 120.300 -0.226 0.000 2.193 236 Y HA -0.269 4.279 4.550 -0.003 0.000 0.285 236 Y C 2.503 178.249 175.900 -0.256 0.000 1.166 236 Y CA 1.723 59.546 58.100 -0.462 0.000 1.181 236 Y CB -0.297 37.630 38.460 -0.889 0.000 0.976 236 Y HN -0.037 nan 8.280 nan 0.000 0.520 237 S N -0.478 115.212 115.700 -0.017 0.000 2.465 237 S HA -0.183 4.284 4.470 -0.004 0.000 0.241 237 S C 1.857 176.477 174.600 0.034 0.000 1.000 237 S CA 1.337 59.562 58.200 0.042 0.000 0.964 237 S CB -0.831 62.468 63.200 0.164 0.000 0.763 237 S HN 0.555 nan 8.310 nan 0.000 0.512 238 L N 0.725 121.919 121.223 -0.048 0.000 2.240 238 L HA 0.125 4.463 4.340 -0.004 0.000 0.211 238 L C 2.328 179.164 176.870 -0.057 0.000 1.106 238 L CA 1.266 56.094 54.840 -0.021 0.000 0.793 238 L CB -0.500 41.501 42.059 -0.098 0.000 0.927 238 L HN 0.534 nan 8.230 nan 0.000 0.446 239 I N -4.479 115.938 120.570 -0.256 0.000 3.860 239 I HA -0.017 4.151 4.170 -0.004 0.000 0.319 239 I C 1.890 177.862 176.117 -0.242 0.000 1.279 239 I CA 0.338 61.476 61.300 -0.270 0.000 1.220 239 I CB -0.099 37.667 38.000 -0.389 0.000 1.027 239 I HN 0.103 nan 8.210 nan 0.000 0.428 240 Q N 1.230 120.894 119.800 -0.226 0.000 2.389 240 Q HA 0.043 4.380 4.340 -0.004 0.000 0.204 240 Q C 0.399 176.377 176.000 -0.037 0.000 0.944 240 Q CA 0.454 56.186 55.803 -0.118 0.000 0.908 240 Q CB 0.216 28.913 28.738 -0.067 0.000 1.002 240 Q HN 0.468 nan 8.270 nan 0.000 0.493 241 D N 0.901 121.300 120.400 -0.002 0.000 2.317 241 D HA 0.050 4.688 4.640 -0.004 0.000 0.234 241 D C -1.796 174.487 176.300 -0.028 0.000 1.112 241 D CA -2.215 51.772 54.000 -0.022 0.000 0.840 241 D CB 1.507 42.265 40.800 -0.071 0.000 1.078 241 D HN -0.094 nan 8.370 nan 0.000 0.486 242 P HA -0.172 nan 4.420 nan 0.000 0.218 242 P C 0.577 177.851 177.300 -0.043 0.000 1.146 242 P CA 1.293 64.367 63.100 -0.043 0.000 0.813 242 P CB 0.470 32.143 31.700 -0.045 0.000 0.778 243 K N -2.302 118.055 120.400 -0.072 0.000 2.242 243 K HA -0.003 4.314 4.320 -0.004 0.000 0.200 243 K C 2.225 178.843 176.600 0.029 0.000 1.050 243 K CA 0.644 56.889 56.287 -0.069 0.000 0.981 243 K CB -0.329 32.083 32.500 -0.147 0.000 0.795 243 K HN 0.036 nan 8.250 nan 0.000 0.477 244 Y N 1.249 121.520 120.300 -0.049 0.000 2.206 244 Y HA -0.025 4.522 4.550 -0.006 0.000 0.292 244 Y C 2.028 177.885 175.900 -0.072 0.000 1.123 244 Y CA 0.045 58.115 58.100 -0.050 0.000 1.142 244 Y CB -0.505 37.935 38.460 -0.032 0.000 1.006 244 Y HN -0.018 nan 8.280 nan 0.000 0.518 245 L N 0.154 121.428 121.223 0.084 0.000 2.187 245 L HA -0.182 4.155 4.340 -0.004 0.000 0.213 245 L C 1.928 178.771 176.870 -0.045 0.000 1.100 245 L CA 2.341 57.175 54.840 -0.010 0.000 0.765 245 L CB -0.642 41.397 42.059 -0.034 0.000 0.904 245 L HN 0.345 nan 8.230 nan 0.000 0.437 246 S N -1.228 114.443 115.700 -0.049 0.000 2.478 246 S HA 0.018 4.485 4.470 -0.004 0.000 0.222 246 S C 1.797 176.302 174.600 -0.158 0.000 1.008 246 S CA 0.220 58.368 58.200 -0.087 0.000 0.928 246 S CB -0.263 62.895 63.200 -0.070 0.000 0.781 246 S HN 0.465 nan 8.310 nan 0.000 0.518 247 I N 1.396 121.861 120.570 -0.175 0.000 2.406 247 I HA -0.028 4.140 4.170 -0.004 0.000 0.249 247 I C 2.266 178.072 176.117 -0.519 0.000 1.122 247 I CA 0.473 61.541 61.300 -0.387 0.000 1.431 247 I CB -0.341 37.485 38.000 -0.290 0.000 1.087 247 I HN 0.131 nan 8.210 nan 0.000 0.424 248 V N 1.061 120.837 119.914 -0.229 0.000 2.407 248 V HA -0.286 3.831 4.120 -0.004 0.000 0.248 248 V C 2.398 178.393 176.094 -0.166 0.000 1.055 248 V CA 1.890 64.121 62.300 -0.116 0.000 1.049 248 V CB -0.655 31.195 31.823 0.044 0.000 0.662 248 V HN 0.387 nan 8.190 nan 0.000 0.455 249 K N -0.381 119.923 120.400 -0.160 0.000 2.116 249 K HA -0.129 4.189 4.320 -0.004 0.000 0.203 249 K C 2.142 178.653 176.600 -0.147 0.000 1.052 249 K CA 1.110 57.329 56.287 -0.114 0.000 0.952 249 K CB -0.071 32.378 32.500 -0.084 0.000 0.729 249 K HN 0.511 nan 8.250 nan 0.000 0.446 250 E N 0.278 120.335 120.200 -0.239 0.000 2.021 250 E HA -0.248 4.100 4.350 -0.004 0.000 0.200 250 E C 1.645 178.155 176.600 -0.150 0.000 1.015 250 E CA 1.725 57.986 56.400 -0.231 0.000 0.824 250 E CB -0.121 29.315 29.700 -0.440 0.000 0.762 250 E HN 0.237 nan 8.360 nan 0.000 0.454 251 Y N -0.016 120.127 120.300 -0.262 0.000 2.241 251 Y HA -0.155 4.393 4.550 -0.003 0.000 0.286 251 Y C 2.242 177.969 175.900 -0.289 0.000 1.166 251 Y CA 0.926 58.789 58.100 -0.395 0.000 1.203 251 Y CB -1.164 36.687 38.460 -1.015 0.000 0.977 251 Y HN 0.208 nan 8.280 nan 0.000 0.529 252 A N -0.295 122.489 122.820 -0.060 0.000 2.119 252 A HA -0.128 4.190 4.320 -0.004 0.000 0.217 252 A C 1.948 179.543 177.584 0.020 0.000 1.153 252 A CA 1.518 53.571 52.037 0.028 0.000 0.692 252 A CB -0.419 18.600 19.000 0.031 0.000 0.799 252 A HN 0.376 nan 8.150 nan 0.000 0.458 253 N N -0.476 118.226 118.700 0.003 0.000 2.432 253 N HA 0.044 4.781 4.740 -0.004 0.000 0.174 253 N C -0.461 175.057 175.510 0.014 0.000 1.037 253 N CA 0.801 53.853 53.050 0.003 0.000 0.892 253 N CB 0.250 38.730 38.487 -0.012 0.000 1.049 253 N HN 0.406 nan 8.380 nan 0.000 0.442 254 D N -0.170 120.253 120.400 0.039 0.000 2.358 254 D HA 0.129 4.766 4.640 -0.004 0.000 0.253 254 D C 0.381 176.727 176.300 0.077 0.000 1.288 254 D CA -0.245 53.783 54.000 0.046 0.000 0.950 254 D CB 0.964 41.795 40.800 0.050 0.000 1.197 254 D HN -0.085 nan 8.370 nan 0.000 0.550 255 Q N 2.202 121.998 119.800 -0.007 0.000 2.124 255 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 255 Q C 0.614 176.488 176.000 -0.210 0.000 0.977 255 Q CA 1.392 57.133 55.803 -0.103 0.000 0.850 255 Q CB 0.356 28.910 28.738 -0.307 0.000 0.901 255 Q HN 0.502 nan 8.270 nan 0.000 0.429 256 D N 0.301 120.615 120.400 -0.143 0.000 2.104 256 D HA -0.189 4.449 4.640 -0.004 0.000 0.194 256 D C 1.735 178.064 176.300 0.049 0.000 0.994 256 D CA 1.365 55.323 54.000 -0.070 0.000 0.830 256 D CB -0.075 40.703 40.800 -0.037 0.000 0.959 256 D HN 0.148 nan 8.370 nan 0.000 0.452 257 K N 0.399 120.854 120.400 0.091 0.000 2.009 257 K HA -0.182 4.135 4.320 -0.004 0.000 0.210 257 K C 2.049 178.747 176.600 0.165 0.000 1.049 257 K CA 0.918 57.306 56.287 0.168 0.000 0.929 257 K CB -0.648 31.991 32.500 0.231 0.000 0.714 257 K HN 0.038 nan 8.250 nan 0.000 0.440 258 F N 0.660 120.562 119.950 -0.080 0.000 2.065 258 F HA -0.194 4.329 4.527 -0.006 0.000 0.298 258 F C 1.665 177.491 175.800 0.044 0.000 1.112 258 F CA 1.466 59.193 58.000 -0.455 0.000 1.212 258 F CB -0.813 37.949 39.000 -0.397 0.000 0.975 258 F HN 0.027 nan 8.300 nan 0.000 0.476 259 F N 1.034 120.766 119.950 -0.364 0.000 2.126 259 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 259 F C 2.370 178.068 175.800 -0.170 0.000 1.096 259 F CA 1.726 59.502 58.000 -0.374 0.000 1.255 259 F CB -1.415 37.459 39.000 -0.211 0.000 0.997 259 F HN 0.004 nan 8.300 nan 0.000 0.479 260 K N 0.255 120.723 120.400 0.112 0.000 2.097 260 K HA -0.124 4.194 4.320 -0.004 0.000 0.205 260 K C 1.710 178.353 176.600 0.072 0.000 1.050 260 K CA 1.400 57.735 56.287 0.081 0.000 0.938 260 K CB -0.426 32.123 32.500 0.082 0.000 0.718 260 K HN 0.103 nan 8.250 nan 0.000 0.442 261 D N -0.261 120.187 120.400 0.080 0.000 2.123 261 D HA -0.138 4.500 4.640 -0.004 0.000 0.200 261 D C 1.699 178.047 176.300 0.080 0.000 0.976 261 D CA 0.715 54.772 54.000 0.096 0.000 0.831 261 D CB -0.318 40.585 40.800 0.172 0.000 0.974 261 D HN 0.075 nan 8.370 nan 0.000 0.469 262 F N 2.491 122.393 119.950 -0.080 0.000 2.091 262 F HA -0.292 4.231 4.527 -0.005 0.000 0.299 262 F C 2.354 178.131 175.800 -0.038 0.000 1.103 262 F CA 1.996 59.959 58.000 -0.062 0.000 1.228 262 F CB -0.268 38.618 39.000 -0.190 0.000 0.984 262 F HN -0.097 nan 8.300 nan 0.000 0.477 263 S N 0.009 115.778 115.700 0.114 0.000 2.368 263 S HA -0.206 4.262 4.470 -0.004 0.000 0.225 263 S C 1.948 176.541 174.600 -0.011 0.000 1.030 263 S CA 1.312 59.545 58.200 0.056 0.000 0.999 263 S CB -0.541 62.686 63.200 0.045 0.000 0.844 263 S HN 0.413 nan 8.310 nan 0.000 0.459 264 K N 1.491 121.886 120.400 -0.008 0.000 2.026 264 K HA -0.019 4.298 4.320 -0.004 0.000 0.208 264 K C 2.558 179.132 176.600 -0.044 0.000 1.048 264 K CA 1.268 57.546 56.287 -0.016 0.000 0.929 264 K CB -0.465 32.039 32.500 0.008 0.000 0.713 264 K HN 0.397 nan 8.250 nan 0.000 0.439 265 A N 0.905 123.680 122.820 -0.075 0.000 1.877 265 A HA -0.183 4.134 4.320 -0.004 0.000 0.216 265 A C 1.997 179.508 177.584 -0.120 0.000 1.186 265 A CA 1.231 53.211 52.037 -0.095 0.000 0.620 265 A CB -0.794 18.136 19.000 -0.117 0.000 0.822 265 A HN 0.331 nan 8.150 nan 0.000 0.443 266 F N 0.774 120.413 119.950 -0.518 0.000 2.091 266 F HA -0.205 4.319 4.527 -0.004 0.000 0.299 266 F C 2.279 177.972 175.800 -0.178 0.000 1.103 266 F CA 2.218 59.944 58.000 -0.456 0.000 1.228 266 F CB -0.309 38.259 39.000 -0.720 0.000 0.984 266 F HN 0.465 nan 8.300 nan 0.000 0.477 267 E N 0.069 120.242 120.200 -0.046 0.000 2.106 267 E HA -0.264 4.083 4.350 -0.004 0.000 0.192 267 E C 2.351 178.876 176.600 -0.126 0.000 0.984 267 E CA 1.131 57.475 56.400 -0.093 0.000 0.806 267 E CB -0.238 29.439 29.700 -0.038 0.000 0.750 267 E HN 0.397 nan 8.360 nan 0.000 0.458 268 K N 0.692 121.035 120.400 -0.095 0.000 2.097 268 K HA -0.153 4.165 4.320 -0.004 0.000 0.206 268 K C 2.279 178.811 176.600 -0.113 0.000 1.049 268 K CA 0.874 57.110 56.287 -0.086 0.000 0.933 268 K CB -0.160 32.314 32.500 -0.044 0.000 0.717 268 K HN 0.244 nan 8.250 nan 0.000 0.442 269 L N 1.109 122.268 121.223 -0.107 0.000 2.079 269 L HA -0.193 4.145 4.340 -0.004 0.000 0.210 269 L C 2.083 178.865 176.870 -0.147 0.000 1.081 269 L CA 1.347 56.142 54.840 -0.074 0.000 0.752 269 L CB -0.135 41.895 42.059 -0.049 0.000 0.896 269 L HN 0.319 nan 8.230 nan 0.000 0.433 270 L N -1.119 119.966 121.223 -0.230 0.000 2.341 270 L HA -0.101 4.236 4.340 -0.004 0.000 0.214 270 L C 2.042 178.823 176.870 -0.149 0.000 1.115 270 L CA 0.606 55.328 54.840 -0.197 0.000 0.820 270 L CB -0.199 41.723 42.059 -0.229 0.000 0.944 270 L HN 0.267 nan 8.230 nan 0.000 0.452 271 E N -0.665 119.444 120.200 -0.151 0.000 2.474 271 E HA 0.030 4.378 4.350 -0.004 0.000 0.194 271 E C -0.003 176.442 176.600 -0.259 0.000 1.041 271 E CA -0.334 56.007 56.400 -0.099 0.000 0.874 271 E CB 0.091 29.806 29.700 0.025 0.000 0.914 271 E HN 0.351 nan 8.360 nan 0.000 0.498 272 N N 1.201 119.635 118.700 -0.444 0.000 2.294 272 N HA -0.058 4.679 4.740 -0.004 0.000 0.263 272 N C 0.957 175.816 175.510 -1.084 0.000 1.281 272 N CA 1.469 53.960 53.050 -0.931 0.000 0.846 272 N CB 0.898 38.519 38.487 -1.443 0.000 1.061 272 N HN 0.380 nan 8.380 nan 0.000 0.478 273 G N 1.503 109.743 108.800 -0.933 0.000 2.175 273 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.244 273 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.244 273 G C 0.042 174.819 174.900 -0.206 0.000 0.982 273 G CA -0.255 44.602 45.100 -0.406 0.000 0.641 273 G HN 0.538 nan 8.290 nan 0.000 0.527 274 I N 1.638 122.001 120.570 -0.345 0.000 2.404 274 I HA 0.456 4.623 4.170 -0.004 0.000 0.293 274 I C -0.079 175.691 176.117 -0.578 0.000 0.992 274 I CA -0.709 60.315 61.300 -0.460 0.000 1.149 274 I CB 2.142 39.781 38.000 -0.602 0.000 1.315 274 I HN 0.003 nan 8.210 nan 0.000 0.446 275 T N 5.843 120.095 114.554 -0.503 0.000 2.758 275 T HA 0.474 4.822 4.350 -0.004 0.000 0.285 275 T C -0.522 173.906 174.700 -0.454 0.000 0.981 275 T CA -0.326 61.550 62.100 -0.375 0.000 0.965 275 T CB 0.388 69.144 68.868 -0.187 0.000 0.927 275 T HN 0.082 nan 8.240 nan 0.000 0.448 276 F N 4.160 124.074 119.950 -0.060 0.000 2.371 276 F HA 0.387 4.911 4.527 -0.004 0.000 0.363 276 F C -1.627 174.143 175.800 -0.050 0.000 1.122 276 F CA -2.565 55.396 58.000 -0.065 0.000 1.129 276 F CB 0.049 38.985 39.000 -0.107 0.000 1.173 276 F HN 0.350 nan 8.300 nan 0.000 0.489 277 P HA -0.037 nan 4.420 nan 0.000 0.270 277 P C 0.724 178.060 177.300 0.060 0.000 1.221 277 P CA -0.262 62.875 63.100 0.061 0.000 0.788 277 P CB 0.765 32.495 31.700 0.050 0.000 0.904 278 K N 1.064 121.483 120.400 0.032 0.000 2.555 278 K HA -0.099 4.218 4.320 -0.004 0.000 0.193 278 K C 1.033 177.638 176.600 0.008 0.000 1.032 278 K CA 0.861 57.158 56.287 0.017 0.000 1.004 278 K CB -0.063 32.442 32.500 0.008 0.000 0.804 278 K HN 0.489 nan 8.250 nan 0.000 0.496 279 D N -0.291 120.120 120.400 0.018 0.000 2.360 279 D HA -0.005 4.632 4.640 -0.004 0.000 0.210 279 D C 0.234 176.542 176.300 0.012 0.000 1.047 279 D CA -0.091 53.918 54.000 0.014 0.000 0.854 279 D CB 0.170 40.984 40.800 0.022 0.000 0.936 279 D HN 0.111 nan 8.370 nan 0.000 0.514 280 A N 1.833 124.660 122.820 0.011 0.000 2.366 280 A HA 0.457 4.774 4.320 -0.004 0.000 0.249 280 A C -2.028 175.507 177.584 -0.082 0.000 1.084 280 A CA -0.877 51.152 52.037 -0.013 0.000 0.794 280 A CB -0.268 18.744 19.000 0.020 0.000 1.034 280 A HN 0.159 nan 8.150 nan 0.000 0.491 281 P HA 0.192 nan 4.420 nan 0.000 0.275 281 P C 0.087 177.214 177.300 -0.288 0.000 1.228 281 P CA -0.255 62.760 63.100 -0.142 0.000 0.786 281 P CB 0.689 32.350 31.700 -0.065 0.000 0.927 282 S N 2.798 118.363 115.700 -0.224 0.000 2.559 282 S HA 0.127 4.594 4.470 -0.004 0.000 0.282 282 S C -1.934 172.418 174.600 -0.414 0.000 1.336 282 S CA -0.867 57.173 58.200 -0.266 0.000 1.037 282 S CB -0.688 62.415 63.200 -0.162 0.000 0.853 282 S HN 0.330 nan 8.310 nan 0.000 0.523 283 P HA 0.109 nan 4.420 nan 0.000 0.267 283 P C -0.770 176.349 177.300 -0.302 0.000 1.200 283 P CA 0.065 62.878 63.100 -0.478 0.000 0.772 283 P CB 0.090 31.590 31.700 -0.333 0.000 0.855 284 F N 1.404 121.242 119.950 -0.187 0.000 2.379 284 F HA 0.359 4.883 4.527 -0.005 0.000 0.332 284 F C 0.978 176.546 175.800 -0.387 0.000 1.096 284 F CA -0.770 57.051 58.000 -0.298 0.000 1.105 284 F CB 0.389 39.212 39.000 -0.294 0.000 1.189 284 F HN 0.072 nan 8.300 nan 0.000 0.515 285 I N 3.994 124.440 120.570 -0.206 0.000 2.382 285 I HA 0.231 4.398 4.170 -0.004 0.000 0.285 285 I C -0.734 175.287 176.117 -0.160 0.000 1.007 285 I CA -0.532 60.669 61.300 -0.165 0.000 1.142 285 I CB 0.677 38.621 38.000 -0.093 0.000 1.289 285 I HN 0.309 nan 8.210 nan 0.000 0.453 286 F N 5.402 125.425 119.950 0.121 0.000 2.371 286 F HA 0.389 4.913 4.527 -0.004 0.000 0.329 286 F C 1.032 176.703 175.800 -0.215 0.000 1.107 286 F CA -0.586 57.369 58.000 -0.075 0.000 1.137 286 F CB 0.689 39.456 39.000 -0.387 0.000 1.214 286 F HN 0.210 nan 8.300 nan 0.000 0.536 287 K N 0.754 121.109 120.400 -0.075 0.000 2.118 287 K HA 0.363 4.681 4.320 -0.004 0.000 0.267 287 K C 0.120 176.579 176.600 -0.235 0.000 0.991 287 K CA -0.475 55.753 56.287 -0.099 0.000 0.916 287 K CB 1.227 33.702 32.500 -0.043 0.000 1.041 287 K HN 0.790 nan 8.250 nan 0.000 0.455 288 T N -1.418 113.106 114.554 -0.048 0.000 2.788 288 T HA 0.172 4.519 4.350 -0.004 0.000 0.280 288 T C 1.415 176.153 174.700 0.064 0.000 0.984 288 T CA -0.712 61.431 62.100 0.070 0.000 0.972 288 T CB 0.555 69.488 68.868 0.109 0.000 1.039 288 T HN 0.240 nan 8.240 nan 0.000 0.530 289 L N 0.501 121.796 121.223 0.119 0.000 2.023 289 L HA 0.100 4.438 4.340 -0.004 0.000 0.205 289 L C 2.901 179.807 176.870 0.060 0.000 1.073 289 L CA 1.941 56.835 54.840 0.089 0.000 0.745 289 L CB -1.271 40.852 42.059 0.106 0.000 0.900 289 L HN 1.002 nan 8.230 nan 0.000 0.435 290 E N -0.009 120.228 120.200 0.062 0.000 2.065 290 E HA -0.294 4.053 4.350 -0.004 0.000 0.201 290 E C 1.864 178.487 176.600 0.038 0.000 1.016 290 E CA 2.023 58.452 56.400 0.048 0.000 0.818 290 E CB -0.145 29.585 29.700 0.049 0.000 0.749 290 E HN 0.566 nan 8.360 nan 0.000 0.453 291 E N -0.268 119.953 120.200 0.035 0.000 2.333 291 E HA -0.196 4.151 4.350 -0.004 0.000 0.198 291 E C 1.175 177.787 176.600 0.021 0.000 1.007 291 E CA 0.805 57.220 56.400 0.025 0.000 0.845 291 E CB -0.024 29.687 29.700 0.019 0.000 0.766 291 E HN 0.454 nan 8.360 nan 0.000 0.507 292 Q N -0.683 119.130 119.800 0.022 0.000 2.201 292 Q HA 0.211 4.549 4.340 -0.004 0.000 0.236 292 Q C 0.762 176.775 176.000 0.021 0.000 0.857 292 Q CA 0.223 56.037 55.803 0.018 0.000 1.025 292 Q CB 1.192 29.937 28.738 0.011 0.000 1.124 292 Q HN 0.349 nan 8.270 nan 0.000 0.473 293 G N 0.048 108.862 108.800 0.023 0.000 2.267 293 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.257 293 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.257 293 G C 0.124 175.040 174.900 0.026 0.000 0.998 293 G CA 0.067 45.181 45.100 0.023 0.000 0.620 293 G HN 0.253 nan 8.290 nan 0.000 0.529 294 L N 0.000 121.241 121.223 0.031 0.000 2.949 294 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 294 L CA 0.000 54.861 54.840 0.035 0.000 0.813 294 L CB 0.000 42.083 42.059 0.039 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502