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 1pyt_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVEAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTLNNLY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.111 52.037 0.124 0.000 0.836 1 A CB 0.000 19.152 19.000 0.253 0.000 0.831 2 R N 0.448 120.981 120.500 0.055 0.000 2.280 2 R HA 0.221 4.561 4.340 -0.000 0.000 0.195 2 R C 0.701 177.007 176.300 0.011 0.000 0.935 2 R CA 1.192 57.307 56.100 0.024 0.000 1.033 2 R CB 0.648 30.959 30.300 0.017 0.000 0.964 2 R HN 0.783 nan 8.270 nan 0.000 0.489 3 S N -1.877 113.844 115.700 0.035 0.000 2.685 3 S HA 0.217 4.687 4.470 -0.000 0.000 0.282 3 S C 0.354 174.994 174.600 0.067 0.000 1.159 3 S CA -0.447 57.766 58.200 0.022 0.000 0.833 3 S CB 2.035 65.255 63.200 0.033 0.000 1.151 3 S HN -0.049 nan 8.310 nan 0.000 0.485 4 T N 1.575 116.164 114.554 0.059 0.000 3.107 4 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 4 T C 0.741 175.625 174.700 0.307 0.000 1.096 4 T CA 0.248 62.442 62.100 0.157 0.000 1.012 4 T CB -0.603 68.284 68.868 0.032 0.000 0.977 4 T HN 0.493 nan 8.240 nan 0.000 0.527 5 N N 0.804 119.628 118.700 0.206 0.000 2.280 5 N HA 0.043 4.783 4.740 -0.000 0.000 0.192 5 N C 1.119 176.751 175.510 0.203 0.000 1.109 5 N CA 0.624 53.789 53.050 0.192 0.000 0.855 5 N CB 0.743 39.294 38.487 0.107 0.000 0.974 5 N HN 0.527 nan 8.380 nan 0.000 0.482 6 T N -3.487 111.203 114.554 0.227 0.000 3.144 6 T HA 0.194 4.543 4.350 -0.000 0.000 0.290 6 T C 0.024 174.854 174.700 0.217 0.000 0.966 6 T CA -0.530 61.682 62.100 0.187 0.000 0.907 6 T CB -0.593 68.346 68.868 0.118 0.000 1.152 6 T HN -0.026 nan 8.240 nan 0.000 0.532 7 F N 3.719 123.718 119.950 0.082 0.000 2.495 7 F HA 0.486 5.013 4.527 -0.000 0.000 0.365 7 F C 0.340 176.066 175.800 -0.123 0.000 1.090 7 F CA -1.178 56.766 58.000 -0.093 0.000 1.235 7 F CB 0.571 39.431 39.000 -0.233 0.000 1.119 7 F HN 0.001 nan 8.300 nan 0.000 0.562 8 N N 5.564 123.923 118.700 -0.568 0.000 2.399 8 N HA -0.032 4.708 4.740 -0.000 0.000 0.259 8 N C -0.098 175.114 175.510 -0.497 0.000 1.160 8 N CA 0.208 53.048 53.050 -0.351 0.000 0.946 8 N CB 0.049 38.386 38.487 -0.250 0.000 1.156 8 N HN 0.636 nan 8.380 nan 0.000 0.489 9 Y N 1.383 121.634 120.300 -0.082 0.000 2.490 9 Y HA 0.211 4.761 4.550 -0.000 0.000 0.281 9 Y C 1.579 177.442 175.900 -0.062 0.000 1.174 9 Y CA 0.081 58.204 58.100 0.037 0.000 1.295 9 Y CB 0.282 38.889 38.460 0.245 0.000 1.062 9 Y HN 0.634 nan 8.280 nan 0.000 0.522 10 A N -0.446 122.370 122.820 -0.006 0.000 2.833 10 A HA 0.474 4.794 4.320 -0.000 0.000 0.293 10 A C 0.525 177.965 177.584 -0.241 0.000 1.338 10 A CA 0.265 52.238 52.037 -0.106 0.000 0.959 10 A CB -0.242 18.734 19.000 -0.041 0.000 1.094 10 A HN 0.168 nan 8.150 nan 0.000 0.569 11 T N -1.896 112.424 114.554 -0.390 0.000 2.711 11 T HA 0.549 4.899 4.350 -0.000 0.000 0.302 11 T C -1.902 172.380 174.700 -0.696 0.000 1.373 11 T CA -0.325 61.489 62.100 -0.477 0.000 1.000 11 T CB 0.691 69.331 68.868 -0.381 0.000 1.483 11 T HN 0.120 nan 8.240 nan 0.000 0.499 12 Y N 1.737 121.832 120.300 -0.341 0.000 2.360 12 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 12 Y C 0.861 176.451 175.900 -0.515 0.000 1.039 12 Y CA -0.607 57.302 58.100 -0.319 0.000 1.109 12 Y CB 1.063 39.487 38.460 -0.059 0.000 1.201 12 Y HN 0.504 nan 8.280 nan 0.000 0.458 13 H N 0.071 119.179 119.070 0.064 0.000 2.616 13 H HA 0.378 4.933 4.556 -0.000 0.000 0.353 13 H C -0.117 175.152 175.328 -0.099 0.000 1.170 13 H CA -0.681 55.365 56.048 -0.003 0.000 1.212 13 H CB 1.754 31.544 29.762 0.048 0.000 1.653 13 H HN 0.651 nan 8.280 nan 0.000 0.537 14 T N -1.132 113.340 114.554 -0.137 0.000 2.899 14 T HA 0.113 4.463 4.350 -0.000 0.000 0.284 14 T C 1.646 176.270 174.700 -0.127 0.000 1.004 14 T CA -0.888 60.865 62.100 -0.579 0.000 1.043 14 T CB 0.896 69.484 68.868 -0.467 0.000 1.013 14 T HN 0.418 nan 8.240 nan 0.000 0.518 15 L N 0.758 121.909 121.223 -0.119 0.000 2.021 15 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 15 L C 1.875 178.619 176.870 -0.210 0.000 1.074 15 L CA 2.535 57.353 54.840 -0.036 0.000 0.760 15 L CB -1.058 40.932 42.059 -0.115 0.000 0.889 15 L HN 0.811 nan 8.230 nan 0.000 0.433 16 D N -0.295 120.032 120.400 -0.122 0.000 2.088 16 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 16 D C 1.992 178.330 176.300 0.063 0.000 0.992 16 D CA 1.684 55.676 54.000 -0.012 0.000 0.831 16 D CB -0.169 40.628 40.800 -0.005 0.000 0.973 16 D HN 0.419 nan 8.370 nan 0.000 0.447 17 E N 0.102 120.332 120.200 0.049 0.000 2.130 17 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 17 E C 2.213 178.874 176.600 0.101 0.000 0.998 17 E CA 0.721 57.169 56.400 0.079 0.000 0.806 17 E CB -0.160 29.585 29.700 0.073 0.000 0.738 17 E HN 0.379 nan 8.360 nan 0.000 0.459 18 I N -0.010 120.634 120.570 0.124 0.000 2.315 18 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 18 I C 1.943 178.241 176.117 0.302 0.000 1.117 18 I CA 0.804 62.197 61.300 0.155 0.000 1.404 18 I CB -0.147 37.927 38.000 0.123 0.000 1.071 18 I HN 0.135 nan 8.210 nan 0.000 0.419 19 Y N 1.060 121.418 120.300 0.096 0.000 2.314 19 Y HA -0.182 4.368 4.550 -0.000 0.000 0.293 19 Y C 2.295 178.188 175.900 -0.011 0.000 1.129 19 Y CA 0.712 58.862 58.100 0.083 0.000 1.201 19 Y CB -0.710 37.846 38.460 0.160 0.000 0.999 19 Y HN 0.228 nan 8.280 nan 0.000 0.541 20 D N -0.965 119.530 120.400 0.157 0.000 2.194 20 D HA -0.146 4.493 4.640 -0.000 0.000 0.204 20 D C 2.070 178.333 176.300 -0.061 0.000 0.964 20 D CA 0.627 54.645 54.000 0.029 0.000 0.846 20 D CB -0.648 40.175 40.800 0.039 0.000 0.962 20 D HN 0.306 nan 8.370 nan 0.000 0.490 21 F N 1.371 121.181 119.950 -0.235 0.000 2.102 21 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 21 F C 2.222 177.849 175.800 -0.289 0.000 1.105 21 F CA 1.278 59.014 58.000 -0.441 0.000 1.239 21 F CB -0.275 38.237 39.000 -0.814 0.000 0.991 21 F HN -0.201 nan 8.300 nan 0.000 0.474 22 M N 0.298 119.783 119.600 -0.192 0.000 2.195 22 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 22 M C 1.578 177.638 176.300 -0.400 0.000 1.066 22 M CA 1.836 56.950 55.300 -0.309 0.000 1.089 22 M CB -0.672 31.815 32.600 -0.188 0.000 1.377 22 M HN 0.127 nan 8.290 nan 0.000 0.411 23 D N 0.440 120.642 120.400 -0.330 0.000 2.149 23 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 23 D C 2.127 178.260 176.300 -0.277 0.000 0.972 23 D CA 1.103 54.934 54.000 -0.281 0.000 0.835 23 D CB -0.150 40.529 40.800 -0.203 0.000 0.966 23 D HN 0.341 nan 8.370 nan 0.000 0.476 24 L N 0.077 121.106 121.223 -0.323 0.000 2.005 24 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 24 L C 2.469 179.145 176.870 -0.324 0.000 1.072 24 L CA 0.492 55.158 54.840 -0.290 0.000 0.744 24 L CB -0.498 41.388 42.059 -0.288 0.000 0.895 24 L HN 0.071 nan 8.230 nan 0.000 0.433 25 L N -0.192 120.726 121.223 -0.509 0.000 2.021 25 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 25 L C 2.423 179.164 176.870 -0.215 0.000 1.074 25 L CA 1.698 56.309 54.840 -0.381 0.000 0.760 25 L CB -0.409 41.284 42.059 -0.611 0.000 0.889 25 L HN -0.081 nan 8.230 nan 0.000 0.433 26 V N -0.155 119.592 119.914 -0.279 0.000 2.237 26 V HA -0.326 3.794 4.120 -0.000 0.000 0.245 26 V C 2.706 178.696 176.094 -0.172 0.000 1.046 26 V CA 1.859 64.025 62.300 -0.223 0.000 1.007 26 V CB -1.198 30.477 31.823 -0.247 0.000 0.638 26 V HN 0.631 nan 8.190 nan 0.000 0.445 27 A N -1.039 121.672 122.820 -0.181 0.000 2.131 27 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 27 A C 2.106 179.591 177.584 -0.165 0.000 1.158 27 A CA 1.900 53.845 52.037 -0.153 0.000 0.665 27 A CB -0.398 18.516 19.000 -0.142 0.000 0.795 27 A HN 0.702 nan 8.150 nan 0.000 0.460 28 E N -1.459 118.623 120.200 -0.196 0.000 2.166 28 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 28 E C 0.074 176.380 176.600 -0.490 0.000 0.967 28 E CA 0.422 56.630 56.400 -0.319 0.000 0.840 28 E CB 0.070 29.578 29.700 -0.320 0.000 0.795 28 E HN 0.705 nan 8.360 nan 0.000 0.470 29 H N 0.546 119.554 119.070 -0.103 0.000 2.355 29 H HA 0.140 4.696 4.556 -0.000 0.000 0.232 29 H C -1.860 173.411 175.328 -0.095 0.000 1.422 29 H CA -1.490 54.515 56.048 -0.072 0.000 1.261 29 H CB 0.764 30.500 29.762 -0.043 0.000 1.595 29 H HN 0.145 nan 8.280 nan 0.000 0.529 30 P HA -0.219 nan 4.420 nan 0.000 0.218 30 P C 0.874 178.145 177.300 -0.047 0.000 1.146 30 P CA 1.331 64.393 63.100 -0.063 0.000 0.813 30 P CB 0.493 32.152 31.700 -0.069 0.000 0.778 31 Q N -1.254 118.536 119.800 -0.017 0.000 2.331 31 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 31 Q C 1.977 177.957 176.000 -0.033 0.000 0.944 31 Q CA 0.671 56.464 55.803 -0.016 0.000 0.892 31 Q CB -1.066 27.678 28.738 0.011 0.000 0.983 31 Q HN 0.232 nan 8.270 nan 0.000 0.482 32 L N -0.614 120.595 121.223 -0.024 0.000 2.388 32 L HA 0.285 4.625 4.340 -0.000 0.000 0.209 32 L C -0.201 176.571 176.870 -0.162 0.000 1.061 32 L CA 0.368 55.168 54.840 -0.066 0.000 0.834 32 L CB 0.874 42.936 42.059 0.005 0.000 1.029 32 L HN 0.002 nan 8.230 nan 0.000 0.473 33 V N -0.246 119.538 119.914 -0.216 0.000 2.715 33 V HA 0.765 4.885 4.120 -0.000 0.000 0.310 33 V C -0.549 175.363 176.094 -0.303 0.000 1.054 33 V CA -0.436 61.602 62.300 -0.436 0.000 0.928 33 V CB 1.434 32.949 31.823 -0.512 0.000 1.007 33 V HN 0.269 nan 8.190 nan 0.000 0.437 34 S N 1.863 117.368 115.700 -0.325 0.000 2.572 34 S HA 0.544 5.013 4.470 -0.000 0.000 0.274 34 S C -1.036 173.460 174.600 -0.173 0.000 1.150 34 S CA -0.953 57.132 58.200 -0.192 0.000 0.944 34 S CB 1.912 65.050 63.200 -0.104 0.000 1.071 34 S HN 0.696 nan 8.310 nan 0.000 0.479 35 K N 3.078 123.385 120.400 -0.155 0.000 2.264 35 K HA 0.443 4.762 4.320 -0.000 0.000 0.277 35 K C -1.092 175.488 176.600 -0.033 0.000 1.067 35 K CA -0.473 55.723 56.287 -0.152 0.000 0.900 35 K CB 0.296 32.609 32.500 -0.311 0.000 1.124 35 K HN 0.698 nan 8.250 nan 0.000 0.469 36 L N 3.126 124.393 121.223 0.074 0.000 2.343 36 L HA 0.375 4.714 4.340 -0.000 0.000 0.275 36 L C 0.117 177.116 176.870 0.214 0.000 1.056 36 L CA -0.769 54.166 54.840 0.159 0.000 0.804 36 L CB 1.470 43.668 42.059 0.232 0.000 1.203 36 L HN 0.541 nan 8.230 nan 0.000 0.440 37 Q N 2.869 122.793 119.800 0.207 0.000 2.368 37 Q HA 0.339 4.679 4.340 -0.000 0.000 0.263 37 Q C 0.324 176.377 176.000 0.088 0.000 1.009 37 Q CA -0.448 55.447 55.803 0.154 0.000 0.818 37 Q CB 1.425 30.239 28.738 0.126 0.000 1.239 37 Q HN 0.784 nan 8.270 nan 0.000 0.464 38 I N 0.517 121.111 120.570 0.040 0.000 3.793 38 I HA 0.536 4.706 4.170 -0.000 0.000 0.315 38 I C 0.633 176.779 176.117 0.049 0.000 1.275 38 I CA 0.225 61.560 61.300 0.059 0.000 1.214 38 I CB 0.279 38.270 38.000 -0.015 0.000 1.018 38 I HN 0.615 nan 8.210 nan 0.000 0.439 39 G N 0.992 109.797 108.800 0.007 0.000 2.351 39 G HA2 0.369 4.329 3.960 -0.000 0.000 0.279 39 G HA3 0.369 4.329 3.960 -0.000 0.000 0.279 39 G C -1.483 173.395 174.900 -0.036 0.000 1.297 39 G CA -1.081 44.017 45.100 -0.002 0.000 0.886 39 G HN 0.163 nan 8.290 nan 0.000 0.493 40 R N -0.259 120.227 120.500 -0.024 0.000 2.744 40 R HA 0.678 5.017 4.340 -0.000 0.000 0.279 40 R C 0.250 176.551 176.300 0.002 0.000 0.977 40 R CA -0.264 55.820 56.100 -0.027 0.000 0.906 40 R CB 2.086 32.369 30.300 -0.029 0.000 1.197 40 R HN 0.901 nan 8.270 nan 0.000 0.463 41 S N 0.735 116.450 115.700 0.025 0.000 2.632 41 S HA 0.010 4.480 4.470 -0.000 0.000 0.267 41 S C 1.115 175.765 174.600 0.084 0.000 1.276 41 S CA -0.531 57.713 58.200 0.073 0.000 0.998 41 S CB 0.541 63.803 63.200 0.103 0.000 0.953 41 S HN 0.736 nan 8.310 nan 0.000 0.547 42 Y N 1.624 121.927 120.300 0.005 0.000 2.096 42 Y HA -0.254 4.296 4.550 -0.000 0.000 0.276 42 Y C 1.946 177.847 175.900 0.002 0.000 1.209 42 Y CA 2.527 60.627 58.100 -0.000 0.000 1.137 42 Y CB -0.360 38.100 38.460 0.000 0.000 0.956 42 Y HN 0.840 nan 8.280 nan 0.000 0.506 43 E N -0.835 119.409 120.200 0.074 0.000 2.403 43 E HA 0.167 4.517 4.350 -0.000 0.000 0.187 43 E C 1.388 177.974 176.600 -0.024 0.000 1.073 43 E CA 0.443 56.842 56.400 -0.002 0.000 0.888 43 E CB -0.214 29.538 29.700 0.086 0.000 1.035 43 E HN 0.683 nan 8.360 nan 0.000 0.471 44 G N 2.228 111.006 108.800 -0.036 0.000 2.176 44 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 44 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 44 G C 0.251 175.154 174.900 0.005 0.000 0.979 44 G CA -0.216 44.869 45.100 -0.026 0.000 0.641 44 G HN 0.208 nan 8.290 nan 0.000 0.530 45 R N 1.510 122.031 120.500 0.034 0.000 2.490 45 R HA 0.377 4.717 4.340 -0.000 0.000 0.280 45 R C -2.110 174.195 176.300 0.007 0.000 1.077 45 R CA -1.224 54.911 56.100 0.059 0.000 1.065 45 R CB 0.636 31.000 30.300 0.106 0.000 1.003 45 R HN 0.212 nan 8.270 nan 0.000 0.470 46 P HA 0.075 nan 4.420 nan 0.000 0.272 46 P C -0.445 176.630 177.300 -0.374 0.000 1.223 46 P CA 0.143 63.062 63.100 -0.302 0.000 0.784 46 P CB 0.732 32.100 31.700 -0.554 0.000 0.923 47 I N 2.722 123.083 120.570 -0.349 0.000 2.359 47 I HA 0.228 4.397 4.170 -0.000 0.000 0.284 47 I C -0.190 175.802 176.117 -0.208 0.000 1.018 47 I CA -0.770 60.424 61.300 -0.177 0.000 1.173 47 I CB 0.361 38.345 38.000 -0.027 0.000 1.326 47 I HN 0.221 nan 8.210 nan 0.000 0.462 48 Y N 5.229 125.515 120.300 -0.023 0.000 2.320 48 Y HA 0.591 5.141 4.550 -0.000 0.000 0.324 48 Y C 0.204 176.096 175.900 -0.013 0.000 1.190 48 Y CA -0.952 57.105 58.100 -0.072 0.000 1.215 48 Y CB 1.287 39.621 38.460 -0.210 0.000 1.221 48 Y HN 0.125 nan 8.280 nan 0.000 0.486 49 V N 4.249 124.265 119.914 0.170 0.000 2.638 49 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 49 V C -0.946 175.217 176.094 0.115 0.000 1.052 49 V CA -0.860 61.504 62.300 0.108 0.000 0.885 49 V CB 2.001 33.852 31.823 0.047 0.000 0.999 49 V HN 0.436 nan 8.190 nan 0.000 0.424 50 L N 4.625 125.913 121.223 0.108 0.000 2.289 50 L HA 0.528 4.868 4.340 -0.000 0.000 0.285 50 L C 0.022 176.914 176.870 0.037 0.000 1.049 50 L CA 0.033 54.879 54.840 0.010 0.000 0.804 50 L CB 1.308 43.392 42.059 0.041 0.000 1.195 50 L HN 0.655 nan 8.230 nan 0.000 0.428 51 K N 3.904 124.213 120.400 -0.152 0.000 2.293 51 K HA 0.456 4.776 4.320 -0.000 0.000 0.267 51 K C -1.498 174.875 176.600 -0.378 0.000 1.010 51 K CA -0.355 55.773 56.287 -0.264 0.000 0.875 51 K CB 0.562 32.938 32.500 -0.206 0.000 1.106 51 K HN 0.263 nan 8.250 nan 0.000 0.450 52 F N 2.506 122.342 119.950 -0.190 0.000 2.385 52 F HA 0.394 4.921 4.527 -0.000 0.000 0.360 52 F C 0.477 176.146 175.800 -0.218 0.000 1.122 52 F CA -0.239 57.686 58.000 -0.125 0.000 1.090 52 F CB 1.858 40.866 39.000 0.013 0.000 1.150 52 F HN 0.441 nan 8.300 nan 0.000 0.472 53 S N 0.508 116.142 115.700 -0.109 0.000 2.607 53 S HA 0.575 5.045 4.470 -0.000 0.000 0.273 53 S C 0.334 174.825 174.600 -0.182 0.000 1.148 53 S CA -0.044 58.067 58.200 -0.149 0.000 0.833 53 S CB 1.467 64.597 63.200 -0.118 0.000 1.130 53 S HN 0.689 nan 8.310 nan 0.000 0.470 54 T N -0.923 113.527 114.554 -0.172 0.000 2.958 54 T HA 0.639 4.989 4.350 -0.000 0.000 0.256 54 T C 0.929 175.586 174.700 -0.071 0.000 0.983 54 T CA 0.673 62.686 62.100 -0.146 0.000 0.924 54 T CB 0.280 69.047 68.868 -0.169 0.000 1.136 54 T HN 1.501 nan 8.240 nan 0.000 0.506 55 G N -0.364 108.399 108.800 -0.061 0.000 2.356 55 G HA2 0.504 4.464 3.960 -0.000 0.000 0.266 55 G HA3 0.504 4.464 3.960 -0.000 0.000 0.266 55 G C -0.020 174.864 174.900 -0.026 0.000 1.312 55 G CA -0.036 45.043 45.100 -0.034 0.000 0.922 55 G HN 1.503 nan 8.290 nan 0.000 0.480 56 G N -1.470 107.320 108.800 -0.018 0.000 2.829 56 G HA2 0.360 4.320 3.960 -0.000 0.000 0.628 56 G HA3 0.360 4.320 3.960 -0.000 0.000 0.628 56 G C 0.030 174.922 174.900 -0.013 0.000 1.412 56 G CA 0.708 45.799 45.100 -0.016 0.000 0.864 56 G HN 2.068 nan 8.290 nan 0.000 0.544 57 S N 0.497 116.186 115.700 -0.018 0.000 2.669 57 S HA 0.585 5.055 4.470 -0.000 0.000 0.315 57 S C 0.540 175.113 174.600 -0.046 0.000 1.106 57 S CA 0.570 58.756 58.200 -0.025 0.000 1.107 57 S CB -0.117 63.067 63.200 -0.025 0.000 0.990 57 S HN 1.645 nan 8.310 nan 0.000 0.471 58 N N 3.142 121.807 118.700 -0.060 0.000 2.806 58 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 58 N C -0.459 175.018 175.510 -0.056 0.000 1.081 58 N CA 0.249 53.218 53.050 -0.136 0.000 0.680 58 N CB -0.311 38.061 38.487 -0.193 0.000 0.941 58 N HN 0.665 nan 8.380 nan 0.000 0.554 59 R N 0.045 120.551 120.500 0.010 0.000 2.707 59 R HA 0.301 4.640 4.340 -0.000 0.000 0.270 59 R C -2.251 174.084 176.300 0.059 0.000 1.083 59 R CA -1.046 55.065 56.100 0.017 0.000 1.182 59 R CB -0.014 30.289 30.300 0.005 0.000 1.084 59 R HN 0.146 nan 8.270 nan 0.000 0.528 60 P HA 0.040 nan 4.420 nan 0.000 0.269 60 P C -1.077 176.226 177.300 0.004 0.000 1.215 60 P CA 0.362 63.468 63.100 0.010 0.000 0.780 60 P CB 0.781 32.468 31.700 -0.023 0.000 0.898 61 A N 2.127 124.903 122.820 -0.073 0.000 2.564 61 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 61 A C -1.466 176.260 177.584 0.237 0.000 1.164 61 A CA -0.473 51.541 52.037 -0.038 0.000 0.712 61 A CB 1.079 19.909 19.000 -0.284 0.000 1.303 61 A HN 0.317 nan 8.150 nan 0.000 0.418 62 I N 0.470 121.298 120.570 0.430 0.000 2.509 62 I HA 0.376 4.545 4.170 -0.000 0.000 0.293 62 I C -0.800 175.788 176.117 0.786 0.000 1.020 62 I CA -0.687 60.948 61.300 0.557 0.000 1.088 62 I CB 1.558 39.748 38.000 0.317 0.000 1.267 62 I HN 0.819 nan 8.210 nan 0.000 0.430 63 W N 7.718 129.307 121.300 0.482 0.000 2.529 63 W HA 0.644 5.304 4.660 -0.000 0.000 0.321 63 W C -1.792 174.733 176.519 0.009 0.000 1.047 63 W CA -0.676 56.770 57.345 0.169 0.000 1.216 63 W CB 1.659 30.878 29.460 -0.401 0.000 1.357 63 W HN 0.326 nan 8.180 nan 0.000 0.489 64 I N 5.900 126.034 120.570 -0.726 0.000 2.468 64 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 64 I C -0.949 174.794 176.117 -0.623 0.000 1.038 64 I CA -0.532 60.523 61.300 -0.408 0.000 1.083 64 I CB 1.791 39.775 38.000 -0.026 0.000 1.223 64 I HN 0.329 nan 8.210 nan 0.000 0.443 65 D N 6.931 127.121 120.400 -0.350 0.000 2.256 65 D HA 0.757 5.397 4.640 -0.000 0.000 0.246 65 D C -0.882 175.411 176.300 -0.011 0.000 1.042 65 D CA -0.412 53.523 54.000 -0.109 0.000 0.841 65 D CB 2.000 42.973 40.800 0.288 0.000 1.223 65 D HN 0.220 nan 8.370 nan 0.000 0.470 66 L N 0.715 121.922 121.223 -0.027 0.000 2.283 66 L HA 0.740 5.080 4.340 -0.000 0.000 0.259 66 L C 1.249 178.092 176.870 -0.045 0.000 1.027 66 L CA -0.827 53.986 54.840 -0.045 0.000 0.828 66 L CB 1.925 43.937 42.059 -0.078 0.000 1.380 66 L HN 0.785 nan 8.230 nan 0.000 0.425 67 G N 0.499 109.265 108.800 -0.056 0.000 2.249 67 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.273 67 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.273 67 G C 0.701 175.603 174.900 0.004 0.000 1.036 67 G CA 0.820 45.904 45.100 -0.027 0.000 0.824 67 G HN 0.661 nan 8.290 nan 0.000 0.504 68 I N -0.936 119.583 120.570 -0.085 0.000 2.928 68 I HA 0.086 4.256 4.170 -0.000 0.000 0.266 68 I C 0.849 176.929 176.117 -0.062 0.000 1.234 68 I CA 0.589 61.849 61.300 -0.067 0.000 1.483 68 I CB 0.153 38.098 38.000 -0.092 0.000 1.097 68 I HN 0.412 nan 8.210 nan 0.000 0.455 69 H N -0.672 118.427 119.070 0.049 0.000 2.792 69 H HA 0.170 4.726 4.556 -0.000 0.000 0.298 69 H C 1.359 176.745 175.328 0.096 0.000 1.042 69 H CA -0.183 55.902 56.048 0.062 0.000 1.300 69 H CB 1.177 30.985 29.762 0.076 0.000 1.431 69 H HN 0.099 nan 8.280 nan 0.000 0.496 70 S N 2.987 118.859 115.700 0.288 0.000 2.440 70 S HA -0.258 4.212 4.470 -0.000 0.000 0.238 70 S C 1.931 176.810 174.600 0.465 0.000 1.010 70 S CA 1.115 59.566 58.200 0.419 0.000 0.972 70 S CB -0.102 63.416 63.200 0.530 0.000 0.774 70 S HN 0.674 nan 8.310 nan 0.000 0.501 71 R N 1.989 122.567 120.500 0.131 0.000 2.148 71 R HA 0.110 4.450 4.340 -0.000 0.000 0.223 71 R C 0.743 176.992 176.300 -0.085 0.000 1.088 71 R CA 1.029 57.025 56.100 -0.173 0.000 0.985 71 R CB -0.791 29.216 30.300 -0.489 0.000 0.880 71 R HN 0.443 nan 8.270 nan 0.000 0.451 72 E N 1.127 121.408 120.200 0.136 0.000 2.614 72 E HA -0.082 4.268 4.350 -0.000 0.000 0.321 72 E C -0.302 176.559 176.600 0.435 0.000 1.354 72 E CA -0.402 56.217 56.400 0.365 0.000 1.469 72 E CB -0.158 29.773 29.700 0.384 0.000 1.197 72 E HN 0.380 nan 8.360 nan 0.000 0.497 73 W N 0.365 121.745 121.300 0.133 0.000 2.424 73 W HA -0.145 4.515 4.660 -0.000 0.000 0.264 73 W C 1.690 178.360 176.519 0.251 0.000 1.229 73 W CA 0.131 57.543 57.345 0.111 0.000 1.208 73 W CB -0.347 28.966 29.460 -0.245 0.000 1.127 73 W HN 0.422 nan 8.180 nan 0.000 0.588 74 I N 0.807 121.655 120.570 0.463 0.000 2.676 74 I HA -0.201 3.969 4.170 -0.000 0.000 0.259 74 I C 2.464 178.706 176.117 0.209 0.000 1.194 74 I CA 2.025 63.555 61.300 0.384 0.000 1.473 74 I CB -0.659 37.511 38.000 0.284 0.000 1.096 74 I HN -0.032 nan 8.210 nan 0.000 0.443 75 T N -2.675 111.993 114.554 0.189 0.000 2.896 75 T HA -0.112 4.237 4.350 -0.000 0.000 0.263 75 T C 1.792 176.480 174.700 -0.021 0.000 1.050 75 T CA 0.973 63.111 62.100 0.063 0.000 1.140 75 T CB -0.297 68.621 68.868 0.083 0.000 0.877 75 T HN 0.296 nan 8.240 nan 0.000 0.457 76 Q N 1.567 121.370 119.800 0.005 0.000 2.049 76 Q HA 0.337 4.677 4.340 -0.000 0.000 0.198 76 Q C 2.730 178.700 176.000 -0.049 0.000 0.971 76 Q CA 1.640 57.382 55.803 -0.103 0.000 0.833 76 Q CB -0.769 27.797 28.738 -0.286 0.000 0.896 76 Q HN 0.684 nan 8.270 nan 0.000 0.434 77 A N 0.354 123.205 122.820 0.052 0.000 1.972 77 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 77 A C 2.234 179.809 177.584 -0.015 0.000 1.169 77 A CA 1.936 53.999 52.037 0.043 0.000 0.635 77 A CB -1.005 18.021 19.000 0.044 0.000 0.810 77 A HN 0.534 nan 8.150 nan 0.000 0.446 78 T N -3.614 110.880 114.554 -0.100 0.000 3.067 78 T HA 0.171 4.521 4.350 -0.000 0.000 0.261 78 T C 1.752 176.215 174.700 -0.394 0.000 1.110 78 T CA 1.253 63.201 62.100 -0.253 0.000 1.113 78 T CB -0.256 68.391 68.868 -0.368 0.000 0.917 78 T HN 0.322 nan 8.240 nan 0.000 0.499 79 G N 1.148 109.779 108.800 -0.282 0.000 2.403 79 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.216 79 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.216 79 G C 1.557 176.383 174.900 -0.123 0.000 1.154 79 G CA 0.720 45.672 45.100 -0.248 0.000 0.784 79 G HN 0.452 nan 8.290 nan 0.000 0.538 80 V N -0.559 119.295 119.914 -0.101 0.000 2.358 80 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 80 V C 2.223 178.294 176.094 -0.038 0.000 1.047 80 V CA 1.738 63.907 62.300 -0.218 0.000 1.035 80 V CB -0.445 31.159 31.823 -0.364 0.000 0.658 80 V HN 0.614 nan 8.190 nan 0.000 0.452 81 W N -0.125 121.133 121.300 -0.071 0.000 2.378 81 W HA -0.170 4.489 4.660 -0.000 0.000 0.313 81 W C 2.244 178.712 176.519 -0.084 0.000 1.197 81 W CA 1.388 58.736 57.345 0.005 0.000 1.304 81 W CB -0.311 29.150 29.460 0.002 0.000 1.148 81 W HN 0.224 nan 8.180 nan 0.000 0.494 82 F N 0.816 120.750 119.950 -0.026 0.000 2.192 82 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 82 F C 2.439 177.557 175.800 -1.137 0.000 1.079 82 F CA 1.269 58.941 58.000 -0.547 0.000 1.303 82 F CB -1.750 36.962 39.000 -0.480 0.000 1.024 82 F HN 0.009 nan 8.300 nan 0.000 0.494 83 A N -0.344 122.223 122.820 -0.421 0.000 1.858 83 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 83 A C 2.418 179.910 177.584 -0.153 0.000 1.190 83 A CA 1.687 53.578 52.037 -0.244 0.000 0.617 83 A CB -0.569 18.624 19.000 0.322 0.000 0.827 83 A HN 0.083 nan 8.150 nan 0.000 0.443 84 K N -0.014 120.344 120.400 -0.071 0.000 2.057 84 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 84 K C 2.005 178.341 176.600 -0.440 0.000 1.049 84 K CA 1.815 58.009 56.287 -0.155 0.000 0.931 84 K CB -0.356 32.026 32.500 -0.197 0.000 0.714 84 K HN 0.350 nan 8.250 nan 0.000 0.440 85 K N 0.576 120.528 120.400 -0.747 0.000 2.015 85 K HA -0.146 4.174 4.320 -0.000 0.000 0.216 85 K C 2.015 178.293 176.600 -0.535 0.000 1.052 85 K CA 1.651 57.400 56.287 -0.897 0.000 0.937 85 K CB -0.663 31.058 32.500 -1.299 0.000 0.719 85 K HN 0.002 nan 8.250 nan 0.000 0.446 86 F N 0.937 120.463 119.950 -0.707 0.000 2.147 86 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 86 F C 2.457 178.247 175.800 -0.017 0.000 1.084 86 F CA 1.809 59.543 58.000 -0.443 0.000 1.268 86 F CB -1.861 36.785 39.000 -0.590 0.000 1.009 86 F HN 0.380 nan 8.300 nan 0.000 0.486 87 T N -3.472 111.128 114.554 0.076 0.000 3.067 87 T HA 0.007 4.357 4.350 -0.000 0.000 0.257 87 T C 1.615 176.241 174.700 -0.123 0.000 1.105 87 T CA 0.603 62.664 62.100 -0.065 0.000 1.104 87 T CB 0.051 68.672 68.868 -0.412 0.000 0.925 87 T HN 0.114 nan 8.240 nan 0.000 0.498 88 E N 1.358 121.478 120.200 -0.133 0.000 2.122 88 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 88 E C 1.282 177.864 176.600 -0.031 0.000 0.977 88 E CA 0.807 57.140 56.400 -0.112 0.000 0.820 88 E CB -0.096 29.479 29.700 -0.208 0.000 0.770 88 E HN 0.487 nan 8.360 nan 0.000 0.462 89 D N -0.528 119.872 120.400 -0.001 0.000 2.348 89 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 89 D C 0.069 176.537 176.300 0.280 0.000 0.998 89 D CA 0.134 54.197 54.000 0.105 0.000 0.873 89 D CB -0.092 40.746 40.800 0.062 0.000 0.925 89 D HN 0.076 nan 8.370 nan 0.000 0.524 90 Y N 0.726 121.155 120.300 0.215 0.000 2.402 90 Y HA 0.380 4.930 4.550 -0.000 0.000 0.333 90 Y C 1.345 177.283 175.900 0.063 0.000 1.076 90 Y CA 0.380 58.571 58.100 0.151 0.000 1.299 90 Y CB 0.664 39.182 38.460 0.096 0.000 1.197 90 Y HN 0.142 nan 8.280 nan 0.000 0.517 91 G N 4.509 112.906 108.800 -0.672 0.000 2.137 91 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 91 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 91 G C 0.303 175.086 174.900 -0.195 0.000 1.002 91 G CA 0.686 45.489 45.100 -0.496 0.000 0.702 91 G HN 0.766 nan 8.290 nan 0.000 0.515 92 Q N -1.009 118.722 119.800 -0.115 0.000 2.452 92 Q HA 0.136 4.476 4.340 -0.000 0.000 0.190 92 Q C -0.032 175.962 176.000 -0.010 0.000 0.710 92 Q CA 0.459 56.236 55.803 -0.043 0.000 0.917 92 Q CB 0.396 29.127 28.738 -0.013 0.000 1.282 92 Q HN 0.315 nan 8.270 nan 0.000 0.447 93 D N 2.773 123.198 120.400 0.042 0.000 2.380 93 D HA 0.168 4.808 4.640 -0.000 0.000 0.230 93 D C -1.547 174.795 176.300 0.070 0.000 1.154 93 D CA -2.141 51.907 54.000 0.081 0.000 0.859 93 D CB 1.674 42.570 40.800 0.161 0.000 1.045 93 D HN 0.082 nan 8.370 nan 0.000 0.495 94 P HA -0.187 nan 4.420 nan 0.000 0.218 94 P C 0.814 178.125 177.300 0.018 0.000 1.146 94 P CA 0.858 63.958 63.100 -0.001 0.000 0.813 94 P CB 0.217 31.909 31.700 -0.013 0.000 0.778 95 S N -0.647 115.083 115.700 0.049 0.000 2.371 95 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 95 S C 1.785 176.440 174.600 0.091 0.000 1.029 95 S CA 0.668 58.892 58.200 0.041 0.000 0.978 95 S CB -1.230 61.980 63.200 0.018 0.000 0.833 95 S HN 0.071 nan 8.310 nan 0.000 0.466 96 F N 2.819 122.771 119.950 0.004 0.000 2.219 96 F HA 0.047 4.574 4.527 -0.000 0.000 0.294 96 F C 2.402 178.253 175.800 0.085 0.000 1.086 96 F CA 1.122 59.143 58.000 0.035 0.000 1.330 96 F CB -1.112 37.964 39.000 0.128 0.000 1.047 96 F HN 0.074 nan 8.300 nan 0.000 0.495 97 T N 0.750 115.328 114.554 0.041 0.000 2.699 97 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 97 T C 2.193 176.881 174.700 -0.020 0.000 1.036 97 T CA 1.642 63.731 62.100 -0.017 0.000 1.147 97 T CB -0.874 67.895 68.868 -0.165 0.000 0.862 97 T HN 0.332 nan 8.240 nan 0.000 0.446 98 A N 0.457 123.249 122.820 -0.046 0.000 2.019 98 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 98 A C 2.239 179.774 177.584 -0.082 0.000 1.164 98 A CA 1.044 53.052 52.037 -0.048 0.000 0.644 98 A CB -0.659 18.317 19.000 -0.041 0.000 0.805 98 A HN 0.552 nan 8.150 nan 0.000 0.449 99 I N -0.856 119.621 120.570 -0.154 0.000 2.277 99 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 99 I C 1.891 177.851 176.117 -0.262 0.000 1.094 99 I CA 0.761 61.943 61.300 -0.198 0.000 1.393 99 I CB -0.129 37.746 38.000 -0.208 0.000 1.078 99 I HN 0.209 nan 8.210 nan 0.000 0.417 100 L N 0.700 121.671 121.223 -0.419 0.000 2.700 100 L HA -0.132 4.208 4.340 -0.000 0.000 0.240 100 L C 0.872 177.603 176.870 -0.232 0.000 1.162 100 L CA 0.648 55.233 54.840 -0.424 0.000 0.874 100 L CB -0.424 41.190 42.059 -0.742 0.000 1.001 100 L HN 0.300 nan 8.230 nan 0.000 0.447 101 D N -2.011 118.329 120.400 -0.100 0.000 2.389 101 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 101 D C 1.716 177.987 176.300 -0.049 0.000 1.055 101 D CA 0.444 54.423 54.000 -0.035 0.000 0.856 101 D CB 0.823 41.634 40.800 0.018 0.000 0.957 101 D HN 0.125 nan 8.370 nan 0.000 0.509 102 S N -0.843 114.817 115.700 -0.067 0.000 2.575 102 S HA 0.295 4.765 4.470 -0.000 0.000 0.230 102 S C 0.844 175.416 174.600 -0.047 0.000 1.062 102 S CA -0.039 58.132 58.200 -0.048 0.000 0.913 102 S CB 1.417 64.593 63.200 -0.041 0.000 0.837 102 S HN 0.034 nan 8.310 nan 0.000 0.487 103 M N 0.816 120.377 119.600 -0.066 0.000 2.791 103 M HA 0.514 4.994 4.480 -0.000 0.000 0.286 103 M C -1.679 174.581 176.300 -0.067 0.000 1.238 103 M CA -0.773 54.500 55.300 -0.045 0.000 0.762 103 M CB 1.472 34.057 32.600 -0.025 0.000 1.758 103 M HN -0.159 nan 8.290 nan 0.000 0.447 104 D N 0.739 121.121 120.400 -0.030 0.000 2.527 104 D HA 0.657 5.297 4.640 -0.000 0.000 0.233 104 D C -1.283 175.000 176.300 -0.027 0.000 1.063 104 D CA -0.214 53.741 54.000 -0.075 0.000 0.880 104 D CB 2.189 42.934 40.800 -0.092 0.000 1.457 104 D HN 0.376 nan 8.370 nan 0.000 0.475 105 I N 1.260 121.798 120.570 -0.053 0.000 2.436 105 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 105 I C -0.773 175.407 176.117 0.105 0.000 1.010 105 I CA -0.738 60.621 61.300 0.098 0.000 1.098 105 I CB 1.157 39.166 38.000 0.014 0.000 1.266 105 I HN 0.063 nan 8.210 nan 0.000 0.434 106 F N 6.590 126.752 119.950 0.354 0.000 2.411 106 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 106 F C -0.272 175.513 175.800 -0.026 0.000 1.123 106 F CA -0.662 57.505 58.000 0.278 0.000 1.044 106 F CB 1.557 40.858 39.000 0.501 0.000 1.135 106 F HN 0.248 nan 8.300 nan 0.000 0.461 107 L N 4.061 125.386 121.223 0.170 0.000 2.319 107 L HA 0.414 4.754 4.340 -0.000 0.000 0.281 107 L C -0.497 176.321 176.870 -0.086 0.000 1.005 107 L CA -0.281 54.571 54.840 0.021 0.000 0.828 107 L CB 1.414 43.610 42.059 0.229 0.000 1.227 107 L HN 0.600 nan 8.230 nan 0.000 0.415 108 E N 4.905 124.941 120.200 -0.273 0.000 2.103 108 E HA 0.232 4.582 4.350 -0.000 0.000 0.254 108 E C 0.684 177.260 176.600 -0.040 0.000 0.940 108 E CA -0.145 56.184 56.400 -0.117 0.000 0.771 108 E CB 0.596 30.239 29.700 -0.094 0.000 1.153 108 E HN 0.779 nan 8.360 nan 0.000 0.428 109 I N 2.554 123.133 120.570 0.014 0.000 2.315 109 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 109 I C 0.484 176.572 176.117 -0.048 0.000 1.117 109 I CA 0.706 61.998 61.300 -0.013 0.000 1.404 109 I CB 0.219 38.233 38.000 0.023 0.000 1.071 109 I HN 0.260 nan 8.210 nan 0.000 0.419 110 V N 0.993 120.916 119.914 0.016 0.000 2.320 110 V HA 0.127 4.247 4.120 -0.000 0.000 0.268 110 V C 0.835 176.972 176.094 0.071 0.000 1.021 110 V CA -0.194 62.082 62.300 -0.039 0.000 0.813 110 V CB 0.715 32.492 31.823 -0.075 0.000 1.054 110 V HN 0.153 nan 8.190 nan 0.000 0.444 111 T N 1.517 116.116 114.554 0.074 0.000 2.867 111 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 111 T C 1.062 175.846 174.700 0.139 0.000 1.057 111 T CA 1.513 63.695 62.100 0.138 0.000 1.136 111 T CB -0.138 68.830 68.868 0.166 0.000 0.874 111 T HN 0.535 nan 8.240 nan 0.000 0.466 112 N N 1.333 120.114 118.700 0.135 0.000 2.776 112 N HA 0.211 4.951 4.740 -0.000 0.000 0.245 112 N C -2.042 173.602 175.510 0.224 0.000 1.121 112 N CA -2.426 50.730 53.050 0.176 0.000 0.852 112 N CB 1.605 40.209 38.487 0.196 0.000 1.142 112 N HN -0.016 nan 8.380 nan 0.000 0.514 113 P HA -0.020 nan 4.420 nan 0.000 0.219 113 P C 0.220 177.676 177.300 0.261 0.000 1.150 113 P CA 0.947 64.184 63.100 0.228 0.000 0.814 113 P CB 0.717 32.526 31.700 0.181 0.000 0.787 114 D N 0.240 120.776 120.400 0.227 0.000 2.103 114 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 114 D C 2.397 178.865 176.300 0.279 0.000 0.978 114 D CA 1.618 55.743 54.000 0.208 0.000 0.829 114 D CB -1.143 39.757 40.800 0.166 0.000 0.981 114 D HN 0.169 nan 8.370 nan 0.000 0.464 115 G N 0.322 109.338 108.800 0.359 0.000 2.421 115 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 115 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 115 G C 1.497 176.740 174.900 0.572 0.000 1.171 115 G CA 0.339 45.766 45.100 0.545 0.000 0.775 115 G HN 0.200 nan 8.290 nan 0.000 0.543 116 F N 2.490 122.639 119.950 0.331 0.000 2.126 116 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 116 F C 2.798 178.806 175.800 0.347 0.000 1.096 116 F CA 1.208 59.403 58.000 0.324 0.000 1.255 116 F CB -0.380 38.739 39.000 0.199 0.000 0.997 116 F HN 0.228 nan 8.300 nan 0.000 0.479 117 A N -0.562 122.412 122.820 0.255 0.000 1.933 117 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 117 A C 2.127 179.812 177.584 0.167 0.000 1.175 117 A CA 1.486 53.596 52.037 0.122 0.000 0.628 117 A CB -1.505 17.572 19.000 0.129 0.000 0.814 117 A HN 0.468 nan 8.150 nan 0.000 0.444 118 F N 1.853 121.837 119.950 0.057 0.000 2.186 118 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 118 F C 2.703 178.525 175.800 0.038 0.000 1.090 118 F CA 2.089 60.077 58.000 -0.020 0.000 1.307 118 F CB -0.549 38.341 39.000 -0.183 0.000 1.019 118 F HN 0.348 nan 8.300 nan 0.000 0.489 119 T N -3.349 111.294 114.554 0.149 0.000 2.962 119 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 119 T C 1.822 176.495 174.700 -0.045 0.000 1.088 119 T CA 1.603 63.732 62.100 0.049 0.000 1.127 119 T CB -0.659 68.348 68.868 0.232 0.000 0.883 119 T HN 0.434 nan 8.240 nan 0.000 0.493 120 H N 0.823 119.880 119.070 -0.021 0.000 2.520 120 H HA 0.196 4.752 4.556 -0.000 0.000 0.279 120 H C 2.601 177.872 175.328 -0.095 0.000 0.990 120 H CA 1.350 57.382 56.048 -0.026 0.000 1.288 120 H CB 0.397 30.067 29.762 -0.154 0.000 1.446 120 H HN 0.629 nan 8.280 nan 0.000 0.538 121 S N -0.625 115.043 115.700 -0.052 0.000 2.475 121 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 121 S C 1.744 176.192 174.600 -0.254 0.000 1.042 121 S CA 0.131 58.261 58.200 -0.117 0.000 0.935 121 S CB 0.658 63.813 63.200 -0.075 0.000 0.801 121 S HN 0.131 nan 8.310 nan 0.000 0.509 122 Q N 0.751 120.228 119.800 -0.539 0.000 2.631 122 Q HA 0.368 4.708 4.340 -0.000 0.000 0.220 122 Q C -0.477 175.189 176.000 -0.558 0.000 0.819 122 Q CA 0.558 55.956 55.803 -0.675 0.000 0.914 122 Q CB 0.194 28.200 28.738 -1.219 0.000 1.248 122 Q HN 0.490 nan 8.270 nan 0.000 0.629 123 N N 0.743 119.035 118.700 -0.680 0.000 2.609 123 N HA 0.149 4.888 4.740 -0.000 0.000 0.268 123 N C 0.201 175.637 175.510 -0.123 0.000 1.106 123 N CA 0.019 52.920 53.050 -0.248 0.000 0.823 123 N CB 1.151 39.642 38.487 0.007 0.000 1.263 123 N HN -0.105 nan 8.380 nan 0.000 0.533 124 R N 2.805 123.194 120.500 -0.185 0.000 2.154 124 R HA -0.014 4.326 4.340 -0.000 0.000 0.248 124 R C 0.576 176.717 176.300 -0.264 0.000 1.155 124 R CA 1.655 57.576 56.100 -0.298 0.000 0.979 124 R CB -0.243 29.828 30.300 -0.382 0.000 0.869 124 R HN 0.513 nan 8.270 nan 0.000 0.452 125 L N 0.282 121.426 121.223 -0.131 0.000 2.653 125 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 125 L C -0.048 176.787 176.870 -0.059 0.000 1.169 125 L CA -0.227 54.528 54.840 -0.141 0.000 0.951 125 L CB -1.207 40.797 42.059 -0.091 0.000 1.181 125 L HN 0.283 nan 8.230 nan 0.000 0.460 126 W N 2.331 123.600 121.300 -0.052 0.000 2.210 126 W HA 0.078 4.738 4.660 -0.000 0.000 0.330 126 W C 1.157 177.693 176.519 0.028 0.000 1.334 126 W CA 0.017 57.408 57.345 0.077 0.000 1.227 126 W CB 0.812 30.475 29.460 0.338 0.000 1.178 126 W HN 0.374 nan 8.180 nan 0.000 0.560 127 R N 2.465 122.543 120.500 -0.703 0.000 2.513 127 R HA 0.223 4.563 4.340 -0.000 0.000 0.245 127 R C 0.044 176.153 176.300 -0.318 0.000 0.908 127 R CA -0.278 55.585 56.100 -0.394 0.000 1.023 127 R CB 0.294 30.345 30.300 -0.415 0.000 1.338 127 R HN 0.210 nan 8.270 nan 0.000 0.575 128 K N 1.495 121.456 120.400 -0.731 0.000 2.362 128 K HA 0.191 4.511 4.320 -0.000 0.000 0.245 128 K C 0.375 177.097 176.600 0.205 0.000 1.040 128 K CA 0.065 56.224 56.287 -0.212 0.000 0.961 128 K CB 0.819 33.162 32.500 -0.262 0.000 1.252 128 K HN 0.100 nan 8.250 nan 0.000 0.503 129 T N -1.346 113.338 114.554 0.217 0.000 2.889 129 T HA 0.193 4.543 4.350 -0.000 0.000 0.340 129 T C 0.767 175.635 174.700 0.280 0.000 1.145 129 T CA -0.373 61.864 62.100 0.230 0.000 0.986 129 T CB 0.409 69.332 68.868 0.092 0.000 1.461 129 T HN 0.421 nan 8.240 nan 0.000 0.541 130 R N 0.255 120.804 120.500 0.082 0.000 2.616 130 R HA 0.258 4.598 4.340 -0.000 0.000 0.427 130 R C 0.214 176.332 176.300 -0.303 0.000 1.030 130 R CA -0.237 55.824 56.100 -0.065 0.000 1.133 130 R CB 0.375 30.621 30.300 -0.089 0.000 1.444 130 R HN 0.773 nan 8.270 nan 0.000 0.578 131 S N 0.191 115.592 115.700 -0.499 0.000 2.600 131 S HA 0.390 4.860 4.470 -0.000 0.000 0.265 131 S C 0.656 174.909 174.600 -0.579 0.000 1.325 131 S CA -0.552 56.973 58.200 -1.125 0.000 1.002 131 S CB 1.703 64.445 63.200 -0.763 0.000 0.921 131 S HN -0.064 nan 8.310 nan 0.000 0.554 132 V N 1.168 120.774 119.914 -0.514 0.000 2.715 132 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 132 V C 0.163 176.224 176.094 -0.054 0.000 1.054 132 V CA -0.817 61.398 62.300 -0.141 0.000 0.928 132 V CB 1.775 33.601 31.823 0.005 0.000 1.007 132 V HN 1.093 nan 8.190 nan 0.000 0.437 133 T N 0.286 114.832 114.554 -0.013 0.000 2.932 133 T HA 0.327 4.676 4.350 -0.000 0.000 0.289 133 T C 1.108 175.821 174.700 0.022 0.000 1.039 133 T CA 0.054 62.167 62.100 0.022 0.000 1.024 133 T CB 1.689 70.570 68.868 0.021 0.000 1.090 133 T HN 0.826 nan 8.240 nan 0.000 0.496 134 S N 0.523 116.245 115.700 0.036 0.000 2.414 134 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 134 S C 1.816 176.424 174.600 0.013 0.000 1.022 134 S CA 0.813 59.030 58.200 0.029 0.000 0.958 134 S CB -0.615 62.608 63.200 0.037 0.000 0.797 134 S HN 0.784 nan 8.310 nan 0.000 0.493 135 S N 0.096 115.800 115.700 0.008 0.000 2.660 135 S HA 0.484 4.954 4.470 -0.000 0.000 0.227 135 S C 0.235 174.816 174.600 -0.032 0.000 0.948 135 S CA -0.186 58.009 58.200 -0.007 0.000 0.948 135 S CB -0.293 62.905 63.200 -0.003 0.000 0.779 135 S HN 0.417 nan 8.310 nan 0.000 0.487 136 S N -0.526 115.152 115.700 -0.037 0.000 2.567 136 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 136 S C -0.113 174.461 174.600 -0.043 0.000 1.152 136 S CA -0.765 57.401 58.200 -0.058 0.000 0.835 136 S CB 0.776 63.910 63.200 -0.110 0.000 1.115 136 S HN 0.271 nan 8.310 nan 0.000 0.459 137 L N 1.134 122.332 121.223 -0.042 0.000 2.554 137 L HA 0.280 4.620 4.340 -0.000 0.000 0.225 137 L C 0.222 177.073 176.870 -0.032 0.000 1.104 137 L CA 0.185 55.006 54.840 -0.030 0.000 0.866 137 L CB 0.268 42.314 42.059 -0.022 0.000 1.047 137 L HN 0.535 nan 8.230 nan 0.000 0.468 138 c N 1.004 119.579 118.600 -0.041 0.000 2.593 138 c HA 0.307 4.877 4.570 -0.000 0.000 0.409 138 c C 0.786 174.873 174.090 -0.005 0.000 1.304 138 c CA -0.742 55.578 56.329 -0.015 0.000 2.007 138 c CB 1.099 43.587 42.510 -0.037 0.000 2.614 138 c HN -0.041 nan 8.230 nan 0.000 0.585 139 V N 3.741 123.679 119.914 0.041 0.000 2.481 139 V HA 0.842 4.962 4.120 -0.000 0.000 0.286 139 V C 0.621 176.851 176.094 0.227 0.000 1.042 139 V CA 0.774 63.092 62.300 0.030 0.000 0.928 139 V CB 0.763 32.500 31.823 -0.143 0.000 0.986 139 V HN 1.410 nan 8.190 nan 0.000 0.462 140 G N 3.016 111.904 108.800 0.146 0.000 2.629 140 G HA2 0.262 4.221 3.960 -0.000 0.000 0.686 140 G HA3 0.262 4.221 3.960 -0.000 0.000 0.686 140 G C -1.052 173.982 174.900 0.223 0.000 1.232 140 G CA -0.244 44.986 45.100 0.216 0.000 0.803 140 G HN 1.833 nan 8.290 nan 0.000 0.638 141 V N -1.408 118.577 119.914 0.117 0.000 2.925 141 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 141 V C -0.170 175.934 176.094 0.017 0.000 1.104 141 V CA -0.460 61.855 62.300 0.025 0.000 0.954 141 V CB 2.190 33.878 31.823 -0.226 0.000 1.022 141 V HN 1.049 nan 8.190 nan 0.000 0.427 142 D N 3.369 123.780 120.400 0.018 0.000 2.367 142 D HA 0.291 4.931 4.640 -0.000 0.000 0.255 142 D C 1.257 177.646 176.300 0.148 0.000 1.300 142 D CA 0.736 54.803 54.000 0.112 0.000 0.959 142 D CB 1.638 42.508 40.800 0.117 0.000 1.064 142 D HN 0.936 nan 8.370 nan 0.000 0.509 143 A N 4.536 127.450 122.820 0.157 0.000 1.986 143 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 143 A C 1.823 179.594 177.584 0.312 0.000 1.171 143 A CA 0.993 53.115 52.037 0.141 0.000 0.640 143 A CB -0.336 18.735 19.000 0.120 0.000 0.811 143 A HN 0.734 nan 8.150 nan 0.000 0.451 144 N N -1.093 117.804 118.700 0.329 0.000 2.421 144 N HA 0.059 4.798 4.740 -0.000 0.000 0.201 144 N C 0.941 176.687 175.510 0.393 0.000 1.198 144 N CA -0.002 53.293 53.050 0.408 0.000 0.838 144 N CB -0.028 38.604 38.487 0.242 0.000 1.011 144 N HN 0.448 nan 8.380 nan 0.000 0.463 145 R N -0.767 119.944 120.500 0.352 0.000 2.531 145 R HA 0.170 4.510 4.340 -0.000 0.000 0.316 145 R C 0.963 177.443 176.300 0.300 0.000 0.955 145 R CA -0.145 56.100 56.100 0.242 0.000 1.120 145 R CB 0.170 30.541 30.300 0.118 0.000 1.361 145 R HN 0.189 nan 8.270 nan 0.000 0.534 146 N N -0.008 118.899 118.700 0.345 0.000 2.398 146 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 146 N C -0.534 175.056 175.510 0.134 0.000 1.122 146 N CA 0.010 53.241 53.050 0.302 0.000 0.866 146 N CB 0.365 38.828 38.487 -0.040 0.000 0.970 146 N HN 0.012 nan 8.380 nan 0.000 0.462 147 W N 0.982 122.351 121.300 0.116 0.000 2.129 147 W HA 0.132 4.792 4.660 -0.000 0.000 0.349 147 W C 0.805 177.346 176.519 0.037 0.000 1.279 147 W CA -0.490 56.831 57.345 -0.041 0.000 1.306 147 W CB 0.160 29.607 29.460 -0.022 0.000 1.140 147 W HN -0.061 nan 8.180 nan 0.000 0.613 148 D N 1.438 121.905 120.400 0.111 0.000 2.801 148 D HA 0.336 4.976 4.640 -0.000 0.000 0.232 148 D C -0.855 175.597 176.300 0.253 0.000 1.128 148 D CA 0.126 54.200 54.000 0.124 0.000 1.003 148 D CB -0.697 40.140 40.800 0.061 0.000 1.110 148 D HN 0.335 nan 8.370 nan 0.000 0.477 149 A N 0.541 123.458 122.820 0.162 0.000 2.605 149 A HA 0.587 4.907 4.320 -0.000 0.000 0.293 149 A C 1.032 178.258 177.584 -0.596 0.000 1.216 149 A CA -0.294 51.662 52.037 -0.135 0.000 0.742 149 A CB 0.644 19.635 19.000 -0.015 0.000 1.170 149 A HN 0.384 nan 8.150 nan 0.000 0.443 150 G N 1.089 109.509 108.800 -0.635 0.000 2.258 150 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.274 150 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.274 150 G C 0.150 174.913 174.900 -0.229 0.000 1.021 150 G CA 0.549 45.309 45.100 -0.566 0.000 0.798 150 G HN 1.412 nan 8.290 nan 0.000 0.507 151 F N 0.560 120.378 119.950 -0.219 0.000 2.602 151 F HA 0.374 4.901 4.527 -0.000 0.000 0.367 151 F C 1.714 177.397 175.800 -0.194 0.000 1.126 151 F CA 1.844 59.748 58.000 -0.160 0.000 1.321 151 F CB 0.609 39.556 39.000 -0.089 0.000 1.094 151 F HN 0.975 nan 8.300 nan 0.000 0.594 152 G N 4.001 112.170 108.800 -1.052 0.000 2.396 152 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 152 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 152 G C 0.687 175.290 174.900 -0.495 0.000 1.069 152 G CA 0.349 44.921 45.100 -0.881 0.000 0.633 152 G HN 0.681 nan 8.290 nan 0.000 0.517 153 K N 1.187 121.416 120.400 -0.284 0.000 2.143 153 K HA 0.553 4.873 4.320 -0.000 0.000 0.239 153 K C 1.077 177.589 176.600 -0.147 0.000 1.048 153 K CA -0.067 56.132 56.287 -0.147 0.000 0.867 153 K CB 0.195 32.664 32.500 -0.051 0.000 1.088 153 K HN 0.796 nan 8.250 nan 0.000 0.510 154 A N -0.030 122.745 122.820 -0.074 0.000 2.561 154 A HA 0.332 4.652 4.320 -0.000 0.000 0.234 154 A C 1.059 178.609 177.584 -0.056 0.000 1.055 154 A CA 0.960 52.961 52.037 -0.061 0.000 0.756 154 A CB -0.676 18.305 19.000 -0.033 0.000 0.986 154 A HN 0.888 nan 8.150 nan 0.000 0.505 155 G N -0.468 108.289 108.800 -0.071 0.000 2.159 155 G HA2 0.411 4.371 3.960 -0.000 0.000 0.170 155 G HA3 0.411 4.371 3.960 -0.000 0.000 0.170 155 G C 0.075 174.923 174.900 -0.086 0.000 1.007 155 G CA 0.374 45.432 45.100 -0.070 0.000 0.672 155 G HN 2.447 nan 8.290 nan 0.000 0.507 156 A N -1.059 121.706 122.820 -0.092 0.000 2.612 156 A HA 0.929 5.249 4.320 -0.000 0.000 0.293 156 A C -0.307 177.296 177.584 0.031 0.000 1.075 156 A CA 0.491 52.497 52.037 -0.052 0.000 0.680 156 A CB 1.272 20.192 19.000 -0.134 0.000 1.279 156 A HN 1.591 nan 8.150 nan 0.000 0.411 157 S N -0.579 115.196 115.700 0.124 0.000 2.593 157 S HA 0.579 5.049 4.470 -0.000 0.000 0.297 157 S C 0.673 175.451 174.600 0.295 0.000 1.112 157 S CA 0.331 58.623 58.200 0.153 0.000 1.043 157 S CB 1.595 64.839 63.200 0.074 0.000 1.054 157 S HN 1.299 nan 8.310 nan 0.000 0.516 158 S N 2.128 117.957 115.700 0.216 0.000 2.554 158 S HA 0.243 4.713 4.470 -0.000 0.000 0.226 158 S C 0.244 174.860 174.600 0.027 0.000 0.980 158 S CA -0.260 58.043 58.200 0.172 0.000 0.939 158 S CB -0.147 63.222 63.200 0.282 0.000 0.832 158 S HN 0.663 nan 8.310 nan 0.000 0.486 159 S N 1.969 117.635 115.700 -0.057 0.000 2.422 159 S HA 0.456 4.925 4.470 -0.000 0.000 0.298 159 S C -2.005 172.250 174.600 -0.576 0.000 1.118 159 S CA -1.443 56.619 58.200 -0.231 0.000 1.083 159 S CB 1.135 64.259 63.200 -0.126 0.000 0.971 159 S HN 0.089 nan 8.310 nan 0.000 0.478 160 P HA -0.034 nan 4.420 nan 0.000 0.222 160 P C 0.599 177.567 177.300 -0.554 0.000 1.142 160 P CA 0.893 63.180 63.100 -1.355 0.000 0.788 160 P CB -0.029 31.181 31.700 -0.817 0.000 0.767 161 c N -1.848 116.562 118.600 -0.317 0.000 2.696 161 c HA 0.144 4.714 4.570 -0.000 0.000 0.264 161 c C 1.322 175.357 174.090 -0.092 0.000 1.288 161 c CA -0.046 56.197 56.329 -0.144 0.000 1.717 161 c CB -1.462 40.989 42.510 -0.098 0.000 1.893 161 c HN 0.255 nan 8.230 nan 0.000 0.577 162 S N 0.989 116.631 115.700 -0.097 0.000 2.586 162 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 162 S C 0.638 175.219 174.600 -0.031 0.000 1.281 162 S CA -0.187 57.985 58.200 -0.047 0.000 1.035 162 S CB 0.868 64.052 63.200 -0.026 0.000 0.962 162 S HN 0.328 nan 8.310 nan 0.000 0.512 163 E N 1.325 121.482 120.200 -0.071 0.000 2.472 163 E HA -0.056 4.294 4.350 -0.000 0.000 0.200 163 E C 1.213 177.764 176.600 -0.082 0.000 1.046 163 E CA 1.193 57.517 56.400 -0.126 0.000 0.871 163 E CB -0.363 29.240 29.700 -0.163 0.000 0.806 163 E HN 0.926 nan 8.360 nan 0.000 0.533 164 T N -2.537 112.003 114.554 -0.024 0.000 3.215 164 T HA 0.034 4.384 4.350 -0.000 0.000 0.271 164 T C 0.270 175.011 174.700 0.067 0.000 1.012 164 T CA -0.696 61.406 62.100 0.002 0.000 0.899 164 T CB -0.602 68.247 68.868 -0.032 0.000 1.089 164 T HN -0.053 nan 8.240 nan 0.000 0.552 165 Y N 4.946 125.205 120.300 -0.069 0.000 2.745 165 Y HA 0.041 4.591 4.550 -0.000 0.000 0.335 165 Y C 1.667 177.520 175.900 -0.077 0.000 1.212 165 Y CA -1.187 56.849 58.100 -0.106 0.000 1.535 165 Y CB 0.119 38.505 38.460 -0.123 0.000 1.220 165 Y HN 0.474 nan 8.280 nan 0.000 0.531 166 H N 4.747 123.615 119.070 -0.337 0.000 2.559 166 H HA 0.226 4.782 4.556 -0.000 0.000 0.273 166 H C 0.949 176.003 175.328 -0.457 0.000 1.000 166 H CA 0.579 56.369 56.048 -0.430 0.000 1.195 166 H CB -0.306 29.091 29.762 -0.608 0.000 1.368 166 H HN 0.868 nan 8.280 nan 0.000 0.592 167 G N 1.830 109.790 108.800 -1.401 0.000 2.781 167 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.683 167 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.683 167 G C 0.652 175.374 174.900 -0.296 0.000 1.390 167 G CA 0.021 44.578 45.100 -0.903 0.000 0.850 167 G HN 0.446 nan 8.290 nan 0.000 0.557 168 K N -0.531 119.800 120.400 -0.114 0.000 2.103 168 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 168 K C 1.009 177.805 176.600 0.327 0.000 1.048 168 K CA 2.095 58.479 56.287 0.161 0.000 0.930 168 K CB -0.066 32.590 32.500 0.258 0.000 0.716 168 K HN 1.441 nan 8.250 nan 0.000 0.444 169 Y N -2.797 117.502 120.300 -0.001 0.000 2.677 169 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 169 Y C -1.044 174.350 175.900 -0.844 0.000 1.196 169 Y CA -1.836 56.090 58.100 -0.290 0.000 1.059 169 Y CB 0.606 38.960 38.460 -0.175 0.000 1.315 169 Y HN 0.022 nan 8.280 nan 0.000 0.455 170 A N 2.351 124.394 122.820 -1.296 0.000 2.587 170 A HA 0.194 4.514 4.320 -0.000 0.000 0.235 170 A C 0.609 177.819 177.584 -0.623 0.000 1.044 170 A CA 0.697 52.030 52.037 -1.173 0.000 0.754 170 A CB -0.717 17.870 19.000 -0.689 0.000 0.968 170 A HN 1.096 nan 8.150 nan 0.000 0.509 171 N N 0.548 118.889 118.700 -0.597 0.000 2.708 171 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 171 N C 1.111 176.324 175.510 -0.495 0.000 1.123 171 N CA 1.546 54.273 53.050 -0.537 0.000 0.739 171 N CB -1.950 36.272 38.487 -0.442 0.000 1.113 171 N HN 1.170 nan 8.380 nan 0.000 0.561 172 S N -1.293 113.987 115.700 -0.701 0.000 2.447 172 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 172 S C 0.626 174.968 174.600 -0.430 0.000 1.006 172 S CA 0.494 58.180 58.200 -0.857 0.000 0.957 172 S CB 0.251 62.588 63.200 -1.439 0.000 0.773 172 S HN 0.233 nan 8.310 nan 0.000 0.507 173 E N 1.703 121.687 120.200 -0.358 0.000 2.331 173 E HA 0.224 4.574 4.350 -0.000 0.000 0.272 173 E C 1.495 177.982 176.600 -0.188 0.000 1.036 173 E CA 0.041 56.308 56.400 -0.222 0.000 0.864 173 E CB 1.584 31.166 29.700 -0.197 0.000 1.035 173 E HN 0.245 nan 8.360 nan 0.000 0.408 174 V N 0.187 120.051 119.914 -0.083 0.000 2.667 174 V HA -0.185 3.934 4.120 -0.000 0.000 0.252 174 V C 1.458 177.503 176.094 -0.083 0.000 1.065 174 V CA 1.220 63.479 62.300 -0.068 0.000 1.083 174 V CB -0.535 31.287 31.823 -0.002 0.000 0.692 174 V HN 0.397 nan 8.190 nan 0.000 0.468 175 E N 1.019 121.181 120.200 -0.065 0.000 2.106 175 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 175 E C 2.124 178.653 176.600 -0.119 0.000 0.984 175 E CA 1.516 57.895 56.400 -0.035 0.000 0.806 175 E CB -0.395 29.320 29.700 0.025 0.000 0.750 175 E HN 0.537 nan 8.360 nan 0.000 0.458 176 V N 0.439 120.176 119.914 -0.294 0.000 2.379 176 V HA -0.150 3.970 4.120 -0.000 0.000 0.243 176 V C 2.145 177.846 176.094 -0.655 0.000 1.035 176 V CA 1.427 63.324 62.300 -0.672 0.000 1.035 176 V CB -0.321 30.911 31.823 -0.985 0.000 0.673 176 V HN 0.103 nan 8.190 nan 0.000 0.457 177 K N 0.871 120.993 120.400 -0.463 0.000 2.063 177 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 177 K C 2.305 178.769 176.600 -0.226 0.000 1.048 177 K CA 1.944 58.022 56.287 -0.348 0.000 0.928 177 K CB -0.584 31.779 32.500 -0.228 0.000 0.713 177 K HN 0.390 nan 8.250 nan 0.000 0.442 178 S N 0.316 115.927 115.700 -0.148 0.000 2.365 178 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 178 S C 1.868 176.453 174.600 -0.025 0.000 1.039 178 S CA 1.724 59.895 58.200 -0.049 0.000 1.033 178 S CB -0.374 62.819 63.200 -0.012 0.000 0.887 178 S HN 0.299 nan 8.310 nan 0.000 0.447 179 I N 0.824 121.342 120.570 -0.087 0.000 2.252 179 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 179 I C 2.177 178.212 176.117 -0.136 0.000 1.102 179 I CA 0.684 61.922 61.300 -0.102 0.000 1.385 179 I CB -0.471 37.515 38.000 -0.024 0.000 1.064 179 I HN 0.119 nan 8.210 nan 0.000 0.414 180 V N 0.916 120.644 119.914 -0.310 0.000 2.332 180 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 180 V C 2.110 178.164 176.094 -0.066 0.000 1.055 180 V CA 2.078 64.145 62.300 -0.388 0.000 1.038 180 V CB -0.642 30.788 31.823 -0.654 0.000 0.651 180 V HN 0.403 nan 8.190 nan 0.000 0.450 181 D N -0.709 119.665 120.400 -0.043 0.000 2.078 181 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 181 D C 1.882 178.251 176.300 0.115 0.000 0.990 181 D CA 1.398 55.423 54.000 0.041 0.000 0.827 181 D CB -0.392 40.430 40.800 0.038 0.000 0.975 181 D HN 0.405 nan 8.370 nan 0.000 0.451 182 F N 1.300 121.247 119.950 -0.005 0.000 2.069 182 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 182 F C 2.309 178.151 175.800 0.070 0.000 1.113 182 F CA 1.260 59.281 58.000 0.035 0.000 1.214 182 F CB -0.393 38.617 39.000 0.016 0.000 0.978 182 F HN -0.200 nan 8.300 nan 0.000 0.474 183 V N 0.619 120.624 119.914 0.152 0.000 2.255 183 V HA -0.358 3.762 4.120 -0.000 0.000 0.247 183 V C 2.358 178.582 176.094 0.216 0.000 1.051 183 V CA 2.464 64.814 62.300 0.084 0.000 1.018 183 V CB -0.700 31.136 31.823 0.021 0.000 0.641 183 V HN 0.301 nan 8.190 nan 0.000 0.445 184 K N -0.260 120.281 120.400 0.235 0.000 2.057 184 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 184 K C 1.952 178.631 176.600 0.131 0.000 1.049 184 K CA 1.993 58.406 56.287 0.209 0.000 0.931 184 K CB -0.326 32.308 32.500 0.224 0.000 0.714 184 K HN 0.573 nan 8.250 nan 0.000 0.440 185 D N 0.242 120.687 120.400 0.076 0.000 2.084 185 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 185 D C 2.024 178.328 176.300 0.006 0.000 0.985 185 D CA 1.159 55.170 54.000 0.018 0.000 0.826 185 D CB 0.008 40.794 40.800 -0.022 0.000 0.978 185 D HN 0.207 nan 8.370 nan 0.000 0.456 186 H N -0.228 118.757 119.070 -0.141 0.000 2.265 186 H HA -0.160 4.395 4.556 -0.000 0.000 0.295 186 H C 1.871 177.188 175.328 -0.018 0.000 1.084 186 H CA 2.700 58.666 56.048 -0.137 0.000 1.261 186 H CB -0.514 29.157 29.762 -0.153 0.000 1.360 186 H HN 0.406 nan 8.280 nan 0.000 0.487 187 G N 0.494 109.492 108.800 0.329 0.000 2.328 187 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.256 187 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.256 187 G C 0.905 175.960 174.900 0.259 0.000 1.014 187 G CA 0.762 46.002 45.100 0.233 0.000 0.620 187 G HN 0.569 nan 8.290 nan 0.000 0.530 188 N N 0.462 119.404 118.700 0.404 0.000 2.758 188 N HA 0.447 5.187 4.740 -0.000 0.000 0.293 188 N C -0.782 174.777 175.510 0.081 0.000 1.273 188 N CA -0.366 52.813 53.050 0.215 0.000 1.022 188 N CB -0.471 38.101 38.487 0.142 0.000 1.334 188 N HN 0.221 nan 8.380 nan 0.000 0.519 189 F N 0.448 120.491 119.950 0.155 0.000 2.410 189 F HA 0.369 4.895 4.527 -0.000 0.000 0.349 189 F C 1.381 177.276 175.800 0.158 0.000 1.117 189 F CA -0.521 57.562 58.000 0.138 0.000 1.104 189 F CB 1.626 40.725 39.000 0.165 0.000 1.122 189 F HN -0.068 nan 8.300 nan 0.000 0.483 190 K N 2.270 122.888 120.400 0.363 0.000 2.391 190 K HA 0.459 4.779 4.320 -0.000 0.000 0.197 190 K C -0.032 176.931 176.600 0.605 0.000 1.087 190 K CA 0.222 56.720 56.287 0.351 0.000 1.012 190 K CB 0.791 33.370 32.500 0.131 0.000 0.925 190 K HN 0.478 nan 8.250 nan 0.000 0.547 191 A N 0.769 123.961 122.820 0.620 0.000 2.475 191 A HA 0.748 5.068 4.320 -0.000 0.000 0.301 191 A C -1.822 176.190 177.584 0.712 0.000 1.059 191 A CA -0.574 51.858 52.037 0.659 0.000 0.710 191 A CB 1.301 20.628 19.000 0.544 0.000 1.288 191 A HN 0.097 nan 8.150 nan 0.000 0.408 192 F N 2.004 122.263 119.950 0.514 0.000 2.831 192 F HA 0.627 5.154 4.527 -0.000 0.000 0.346 192 F C -1.981 174.122 175.800 0.506 0.000 1.224 192 F CA -0.630 57.675 58.000 0.509 0.000 1.048 192 F CB 1.357 40.562 39.000 0.342 0.000 1.339 192 F HN 0.384 nan 8.300 nan 0.000 0.514 193 L N 4.123 125.590 121.223 0.408 0.000 2.341 193 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 193 L C -0.398 176.657 176.870 0.309 0.000 1.005 193 L CA -0.518 54.592 54.840 0.449 0.000 0.818 193 L CB 2.107 44.393 42.059 0.379 0.000 1.259 193 L HN 0.475 nan 8.230 nan 0.000 0.418 194 S N 3.945 119.907 115.700 0.437 0.000 2.552 194 S HA 0.666 5.135 4.470 -0.000 0.000 0.314 194 S C -0.415 174.448 174.600 0.439 0.000 1.099 194 S CA -0.519 57.911 58.200 0.383 0.000 1.070 194 S CB 1.009 64.496 63.200 0.478 0.000 0.998 194 S HN 0.258 nan 8.310 nan 0.000 0.474 195 I N 4.112 124.848 120.570 0.276 0.000 2.440 195 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 195 I C 0.790 177.052 176.117 0.243 0.000 0.995 195 I CA -0.142 61.334 61.300 0.292 0.000 1.306 195 I CB 0.377 38.441 38.000 0.108 0.000 1.407 195 I HN 0.675 nan 8.210 nan 0.000 0.501 196 H N 2.675 121.903 119.070 0.263 0.000 3.766 196 H HA 0.630 5.185 4.556 -0.000 0.000 0.346 196 H C -0.694 174.807 175.328 0.289 0.000 1.689 196 H CA -0.661 55.550 56.048 0.272 0.000 1.205 196 H CB 2.227 32.156 29.762 0.278 0.000 1.575 196 H HN 0.566 nan 8.280 nan 0.000 0.704 197 S N -0.056 115.935 115.700 0.486 0.000 2.658 197 S HA 0.337 4.807 4.470 -0.000 0.000 0.312 197 S C -1.990 172.867 174.600 0.428 0.000 1.006 197 S CA -0.803 57.643 58.200 0.411 0.000 0.855 197 S CB 0.042 63.493 63.200 0.417 0.000 1.053 197 S HN 0.657 nan 8.310 nan 0.000 0.455 198 Y N 0.942 121.299 120.300 0.096 0.000 2.705 198 Y HA 0.934 5.484 4.550 -0.000 0.000 0.332 198 Y C 0.716 176.585 175.900 -0.051 0.000 1.157 198 Y CA -0.531 57.565 58.100 -0.008 0.000 1.091 198 Y CB 1.056 39.439 38.460 -0.129 0.000 1.301 198 Y HN 0.793 nan 8.280 nan 0.000 0.488 199 S N -1.436 114.324 115.700 0.099 0.000 4.278 199 S HA -0.144 4.326 4.470 -0.000 0.000 0.102 199 S C -0.429 174.085 174.600 -0.143 0.000 0.902 199 S CA 0.086 58.253 58.200 -0.055 0.000 0.932 199 S CB -0.995 62.086 63.200 -0.199 0.000 0.606 199 S HN 0.793 nan 8.310 nan 0.000 0.761 200 Q N 0.574 120.223 119.800 -0.251 0.000 2.453 200 Q HA -0.170 4.170 4.340 -0.000 0.000 0.350 200 Q C -0.959 174.560 176.000 -0.800 0.000 1.447 200 Q CA 0.945 56.273 55.803 -0.791 0.000 0.968 200 Q CB -1.149 27.271 28.738 -0.530 0.000 1.175 200 Q HN 0.611 nan 8.270 nan 0.000 0.354 201 L N 0.714 121.643 121.223 -0.490 0.000 2.371 201 L HA 0.738 5.078 4.340 -0.000 0.000 0.262 201 L C -0.486 176.436 176.870 0.086 0.000 1.006 201 L CA -0.976 53.785 54.840 -0.132 0.000 0.818 201 L CB 1.946 43.945 42.059 -0.099 0.000 1.354 201 L HN 0.242 nan 8.230 nan 0.000 0.415 202 L N 3.503 124.814 121.223 0.147 0.000 2.406 202 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 202 L C -1.355 175.616 176.870 0.168 0.000 0.982 202 L CA -0.267 54.594 54.840 0.036 0.000 0.843 202 L CB 1.409 43.405 42.059 -0.105 0.000 1.225 202 L HN 0.505 nan 8.230 nan 0.000 0.412 203 L N 4.201 125.509 121.223 0.142 0.000 2.303 203 L HA 0.643 4.983 4.340 -0.000 0.000 0.266 203 L C -1.109 175.811 176.870 0.083 0.000 1.011 203 L CA -0.896 53.970 54.840 0.043 0.000 0.818 203 L CB 1.902 43.919 42.059 -0.070 0.000 1.326 203 L HN 0.468 nan 8.230 nan 0.000 0.435 204 Y N -1.058 119.159 120.300 -0.137 0.000 2.581 204 Y HA 0.746 5.296 4.550 -0.000 0.000 0.345 204 Y C -2.885 172.813 175.900 -0.337 0.000 1.036 204 Y CA -3.512 54.343 58.100 -0.408 0.000 1.042 204 Y CB 0.194 38.234 38.460 -0.700 0.000 1.289 204 Y HN 0.269 nan 8.280 nan 0.000 0.471 205 P HA -0.080 nan 4.420 nan 0.000 0.272 205 P C -1.098 175.951 177.300 -0.419 0.000 1.225 205 P CA 0.675 63.522 63.100 -0.421 0.000 0.800 205 P CB 0.290 31.433 31.700 -0.929 0.000 0.894 206 Y N -1.011 119.136 120.300 -0.255 0.000 2.458 206 Y HA 0.504 5.054 4.550 -0.000 0.000 0.322 206 Y C 1.790 177.624 175.900 -0.111 0.000 1.259 206 Y CA 0.140 58.139 58.100 -0.168 0.000 1.302 206 Y CB 0.524 38.828 38.460 -0.260 0.000 1.314 206 Y HN 0.417 nan 8.280 nan 0.000 0.509 207 G N -0.823 108.123 108.800 0.244 0.000 2.743 207 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.206 207 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.206 207 G C 0.825 175.842 174.900 0.195 0.000 1.115 207 G CA 0.376 45.574 45.100 0.164 0.000 0.782 207 G HN 0.669 nan 8.290 nan 0.000 0.524 208 Y N 0.536 120.832 120.300 -0.007 0.000 2.222 208 Y HA 0.387 4.937 4.550 -0.000 0.000 0.290 208 Y C 1.369 177.229 175.900 -0.068 0.000 1.123 208 Y CA 0.126 58.196 58.100 -0.051 0.000 1.120 208 Y CB -0.960 37.449 38.460 -0.086 0.000 1.060 208 Y HN -0.076 nan 8.280 nan 0.000 0.508 209 T N 0.938 115.031 114.554 -0.769 0.000 2.868 209 T HA 0.246 4.596 4.350 -0.000 0.000 0.292 209 T C 1.148 175.691 174.700 -0.260 0.000 1.028 209 T CA 0.464 62.231 62.100 -0.555 0.000 1.059 209 T CB 0.881 69.224 68.868 -0.875 0.000 0.991 209 T HN 0.588 nan 8.240 nan 0.000 0.531 210 T N 0.959 115.419 114.554 -0.157 0.000 3.081 210 T HA 0.145 4.495 4.350 -0.000 0.000 0.255 210 T C 0.943 175.604 174.700 -0.064 0.000 1.113 210 T CA -0.114 61.935 62.100 -0.085 0.000 1.082 210 T CB 0.098 68.930 68.868 -0.059 0.000 0.939 210 T HN 0.433 nan 8.240 nan 0.000 0.506 211 Q N 2.399 122.149 119.800 -0.083 0.000 2.286 211 Q HA 0.166 4.506 4.340 -0.000 0.000 0.290 211 Q C 0.003 176.036 176.000 0.055 0.000 1.049 211 Q CA 0.337 56.126 55.803 -0.023 0.000 0.923 211 Q CB 0.795 29.500 28.738 -0.055 0.000 1.183 211 Q HN 0.375 nan 8.270 nan 0.000 0.383 212 S N 2.949 118.665 115.700 0.028 0.000 2.580 212 S HA 0.385 4.855 4.470 -0.000 0.000 0.274 212 S C 0.324 174.917 174.600 -0.012 0.000 1.329 212 S CA -0.757 57.442 58.200 -0.001 0.000 1.036 212 S CB 0.260 63.454 63.200 -0.010 0.000 0.919 212 S HN 0.509 nan 8.310 nan 0.000 0.515 213 I N 2.307 122.787 120.570 -0.150 0.000 2.575 213 I HA 0.382 4.552 4.170 -0.000 0.000 0.285 213 I C -1.904 174.189 176.117 -0.040 0.000 1.085 213 I CA -1.919 59.259 61.300 -0.204 0.000 1.403 213 I CB 0.397 38.006 38.000 -0.651 0.000 1.409 213 I HN 0.403 nan 8.210 nan 0.000 0.557 214 P HA -0.193 nan 4.420 nan 0.000 0.218 214 P C -0.335 176.966 177.300 0.003 0.000 1.147 214 P CA 1.692 64.811 63.100 0.031 0.000 0.827 214 P CB -0.195 31.524 31.700 0.031 0.000 0.778 215 D N -2.589 117.813 120.400 0.004 0.000 2.938 215 D HA 0.090 4.730 4.640 -0.000 0.000 0.369 215 D C 1.025 177.266 176.300 -0.098 0.000 1.301 215 D CA -0.680 53.296 54.000 -0.040 0.000 0.805 215 D CB -0.097 40.672 40.800 -0.051 0.000 1.161 215 D HN -0.039 nan 8.370 nan 0.000 0.474 216 K N 0.730 121.075 120.400 -0.091 0.000 2.063 216 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 216 K C 1.545 178.059 176.600 -0.143 0.000 1.048 216 K CA 2.118 58.344 56.287 -0.101 0.000 0.928 216 K CB -0.359 32.151 32.500 0.016 0.000 0.713 216 K HN 0.305 nan 8.250 nan 0.000 0.442 217 T N -0.437 114.075 114.554 -0.070 0.000 2.570 217 T HA -0.286 4.064 4.350 -0.000 0.000 0.266 217 T C 1.883 176.544 174.700 -0.065 0.000 1.071 217 T CA 1.743 63.816 62.100 -0.045 0.000 1.172 217 T CB -0.640 68.219 68.868 -0.015 0.000 0.864 217 T HN 0.555 nan 8.240 nan 0.000 0.421 218 E N 1.089 121.257 120.200 -0.053 0.000 2.017 218 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 218 E C 2.418 178.966 176.600 -0.087 0.000 0.997 218 E CA 1.217 57.605 56.400 -0.020 0.000 0.804 218 E CB -0.365 29.362 29.700 0.044 0.000 0.757 218 E HN 0.564 nan 8.360 nan 0.000 0.448 219 L N 0.787 121.907 121.223 -0.171 0.000 2.013 219 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 219 L C 2.657 179.311 176.870 -0.360 0.000 1.073 219 L CA 1.894 56.596 54.840 -0.230 0.000 0.753 219 L CB -0.909 40.805 42.059 -0.575 0.000 0.890 219 L HN 0.346 nan 8.230 nan 0.000 0.432 220 N N -0.372 117.979 118.700 -0.582 0.000 2.104 220 N HA -0.263 4.477 4.740 -0.000 0.000 0.190 220 N C 1.937 177.402 175.510 -0.076 0.000 1.024 220 N CA 1.223 54.076 53.050 -0.330 0.000 0.853 220 N CB 0.043 38.481 38.487 -0.082 0.000 1.008 220 N HN 0.149 nan 8.380 nan 0.000 0.424 221 Q N -0.168 119.589 119.800 -0.072 0.000 2.119 221 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 221 Q C 1.985 177.929 176.000 -0.093 0.000 0.972 221 Q CA 1.072 56.849 55.803 -0.042 0.000 0.847 221 Q CB -0.241 28.495 28.738 -0.004 0.000 0.903 221 Q HN 0.314 nan 8.270 nan 0.000 0.433 222 V N 0.385 120.231 119.914 -0.113 0.000 2.392 222 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 222 V C 2.191 178.144 176.094 -0.236 0.000 1.059 222 V CA 1.724 63.916 62.300 -0.181 0.000 1.051 222 V CB -1.411 30.263 31.823 -0.247 0.000 0.658 222 V HN 0.405 nan 8.190 nan 0.000 0.455 223 A N 0.086 122.792 122.820 -0.191 0.000 1.877 223 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 223 A C 2.365 179.571 177.584 -0.630 0.000 1.186 223 A CA 2.294 54.143 52.037 -0.313 0.000 0.620 223 A CB -0.525 18.433 19.000 -0.071 0.000 0.822 223 A HN 0.520 nan 8.150 nan 0.000 0.443 224 K N -0.079 119.921 120.400 -0.667 0.000 2.097 224 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 224 K C 2.212 178.641 176.600 -0.285 0.000 1.049 224 K CA 1.556 57.500 56.287 -0.571 0.000 0.933 224 K CB -0.130 32.233 32.500 -0.227 0.000 0.717 224 K HN 0.504 nan 8.250 nan 0.000 0.442 225 S N 0.603 116.175 115.700 -0.213 0.000 2.356 225 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 225 S C 2.108 176.608 174.600 -0.166 0.000 1.032 225 S CA 1.184 59.296 58.200 -0.147 0.000 1.005 225 S CB -0.329 62.803 63.200 -0.113 0.000 0.867 225 S HN 0.496 nan 8.310 nan 0.000 0.449 226 A N 1.327 124.018 122.820 -0.215 0.000 1.898 226 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 226 A C 2.369 179.832 177.584 -0.201 0.000 1.181 226 A CA 1.364 53.280 52.037 -0.202 0.000 0.620 226 A CB -0.916 17.943 19.000 -0.236 0.000 0.819 226 A HN 0.331 nan 8.150 nan 0.000 0.442 227 V N -0.083 119.684 119.914 -0.246 0.000 2.343 227 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 227 V C 2.429 178.458 176.094 -0.108 0.000 1.051 227 V CA 2.284 64.474 62.300 -0.183 0.000 1.036 227 V CB -0.788 30.945 31.823 -0.150 0.000 0.654 227 V HN 0.664 nan 8.190 nan 0.000 0.451 228 E N 0.132 120.268 120.200 -0.106 0.000 2.021 228 E HA -0.278 4.071 4.350 -0.000 0.000 0.200 228 E C 2.332 178.894 176.600 -0.063 0.000 1.015 228 E CA 1.610 57.974 56.400 -0.060 0.000 0.824 228 E CB -0.353 29.306 29.700 -0.068 0.000 0.762 228 E HN 0.548 nan 8.360 nan 0.000 0.454 229 A N 0.990 123.756 122.820 -0.090 0.000 1.940 229 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 229 A C 2.191 179.725 177.584 -0.083 0.000 1.176 229 A CA 1.391 53.372 52.037 -0.092 0.000 0.631 229 A CB -0.694 18.232 19.000 -0.123 0.000 0.814 229 A HN 0.397 nan 8.150 nan 0.000 0.446 230 L N -0.948 120.216 121.223 -0.099 0.000 2.141 230 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 230 L C 2.391 179.244 176.870 -0.028 0.000 1.094 230 L CA 1.902 56.688 54.840 -0.090 0.000 0.763 230 L CB -0.218 41.710 42.059 -0.218 0.000 0.908 230 L HN 0.366 nan 8.230 nan 0.000 0.437 231 K N -0.811 119.579 120.400 -0.016 0.000 2.217 231 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 231 K C 2.066 178.681 176.600 0.025 0.000 1.051 231 K CA 1.098 57.408 56.287 0.038 0.000 0.952 231 K CB 0.092 32.621 32.500 0.049 0.000 0.736 231 K HN 0.350 nan 8.250 nan 0.000 0.453 232 S N 1.673 117.365 115.700 -0.012 0.000 2.377 232 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 232 S C 1.735 176.290 174.600 -0.074 0.000 1.042 232 S CA 1.435 59.613 58.200 -0.037 0.000 1.086 232 S CB -0.457 62.712 63.200 -0.052 0.000 0.995 232 S HN 0.212 nan 8.310 nan 0.000 0.428 233 L N -0.214 120.949 121.223 -0.101 0.000 2.034 233 L HA -0.168 4.172 4.340 -0.000 0.000 0.217 233 L C 1.230 177.782 176.870 -0.531 0.000 1.077 233 L CA 1.999 56.658 54.840 -0.302 0.000 0.769 233 L CB -0.683 41.263 42.059 -0.188 0.000 0.890 233 L HN 0.515 nan 8.230 nan 0.000 0.435 234 Y N -3.059 117.258 120.300 0.029 0.000 2.858 234 Y HA 0.415 4.965 4.550 -0.000 0.000 0.270 234 Y C 1.465 177.390 175.900 0.041 0.000 1.063 234 Y CA 0.168 58.288 58.100 0.034 0.000 1.263 234 Y CB 0.251 38.732 38.460 0.035 0.000 1.378 234 Y HN 0.065 nan 8.280 nan 0.000 0.578 235 G N 0.946 109.845 108.800 0.165 0.000 2.199 235 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.254 235 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.254 235 G C 0.515 175.502 174.900 0.145 0.000 0.982 235 G CA 0.333 45.510 45.100 0.128 0.000 0.632 235 G HN 0.540 nan 8.290 nan 0.000 0.529 236 T N -0.046 114.617 114.554 0.183 0.000 2.933 236 T HA 0.477 4.827 4.350 -0.000 0.000 0.306 236 T C 0.405 175.248 174.700 0.238 0.000 1.045 236 T CA 0.923 63.141 62.100 0.197 0.000 1.143 236 T CB 1.202 70.206 68.868 0.227 0.000 1.003 236 T HN 0.753 nan 8.240 nan 0.000 0.540 237 S N 2.965 118.800 115.700 0.225 0.000 2.451 237 S HA 0.563 5.032 4.470 -0.000 0.000 0.301 237 S C -1.159 173.623 174.600 0.303 0.000 1.116 237 S CA -0.655 57.691 58.200 0.244 0.000 1.093 237 S CB 0.489 63.776 63.200 0.145 0.000 1.017 237 S HN 0.677 nan 8.310 nan 0.000 0.482 238 Y N 1.393 121.753 120.300 0.100 0.000 2.528 238 Y HA 0.632 5.182 4.550 -0.000 0.000 0.335 238 Y C 0.221 176.202 175.900 0.135 0.000 1.093 238 Y CA -1.140 57.024 58.100 0.107 0.000 1.134 238 Y CB 1.252 39.771 38.460 0.099 0.000 1.253 238 Y HN 0.468 nan 8.280 nan 0.000 0.478 239 K N 1.016 121.533 120.400 0.195 0.000 2.313 239 K HA 0.670 4.990 4.320 -0.000 0.000 0.235 239 K C -1.627 175.118 176.600 0.243 0.000 1.035 239 K CA -0.745 55.625 56.287 0.139 0.000 0.868 239 K CB 1.729 34.221 32.500 -0.014 0.000 1.232 239 K HN 0.541 nan 8.250 nan 0.000 0.459 240 Y N -3.250 117.078 120.300 0.047 0.000 2.750 240 Y HA 0.785 5.335 4.550 -0.000 0.000 0.335 240 Y C -0.164 175.762 175.900 0.043 0.000 1.252 240 Y CA -1.040 57.100 58.100 0.066 0.000 1.064 240 Y CB 1.036 39.577 38.460 0.135 0.000 1.321 240 Y HN 0.783 nan 8.280 nan 0.000 0.451 241 G N 0.330 109.228 108.800 0.163 0.000 2.357 241 G HA2 0.446 4.406 3.960 -0.000 0.000 0.289 241 G HA3 0.446 4.406 3.960 -0.000 0.000 0.289 241 G C -1.190 173.256 174.900 -0.756 0.000 1.302 241 G CA -0.567 44.451 45.100 -0.137 0.000 0.936 241 G HN 1.502 nan 8.290 nan 0.000 0.513 242 S N -0.732 114.388 115.700 -0.966 0.000 2.603 242 S HA 0.544 5.014 4.470 -0.000 0.000 0.268 242 S C 1.765 176.109 174.600 -0.426 0.000 1.317 242 S CA 0.098 57.763 58.200 -0.893 0.000 1.012 242 S CB 0.910 63.727 63.200 -0.637 0.000 0.926 242 S HN 0.777 nan 8.310 nan 0.000 0.539 243 I N 1.617 122.001 120.570 -0.310 0.000 2.053 243 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 243 I C 2.497 178.527 176.117 -0.146 0.000 1.038 243 I CA 1.954 63.146 61.300 -0.180 0.000 1.304 243 I CB -0.477 37.474 38.000 -0.082 0.000 1.023 243 I HN 0.751 nan 8.210 nan 0.000 0.395 244 I N 0.724 121.240 120.570 -0.090 0.000 2.194 244 I HA -0.375 3.794 4.170 -0.000 0.000 0.246 244 I C 2.653 178.724 176.117 -0.076 0.000 1.093 244 I CA 2.411 63.683 61.300 -0.048 0.000 1.355 244 I CB -0.147 37.838 38.000 -0.026 0.000 1.046 244 I HN 0.504 nan 8.210 nan 0.000 0.413 245 T N -3.674 110.811 114.554 -0.115 0.000 3.014 245 T HA -0.039 4.311 4.350 -0.000 0.000 0.263 245 T C 1.545 176.166 174.700 -0.133 0.000 1.078 245 T CA 1.298 63.332 62.100 -0.111 0.000 1.135 245 T CB -0.543 68.255 68.868 -0.116 0.000 0.895 245 T HN 0.294 nan 8.240 nan 0.000 0.480 246 T N 0.977 115.427 114.554 -0.172 0.000 3.067 246 T HA 0.403 4.753 4.350 -0.000 0.000 0.257 246 T C 1.431 176.003 174.700 -0.214 0.000 1.105 246 T CA 0.425 62.415 62.100 -0.183 0.000 1.104 246 T CB -0.028 68.723 68.868 -0.196 0.000 0.925 246 T HN 0.447 nan 8.240 nan 0.000 0.498 247 I N -1.458 118.957 120.570 -0.259 0.000 3.694 247 I HA 0.326 4.496 4.170 -0.000 0.000 0.259 247 I C -0.740 175.167 176.117 -0.351 0.000 1.070 247 I CA -0.681 60.345 61.300 -0.457 0.000 1.833 247 I CB 0.939 38.501 38.000 -0.730 0.000 1.648 247 I HN 0.119 nan 8.210 nan 0.000 0.431 248 Y N -0.343 119.925 120.300 -0.053 0.000 2.774 248 Y HA 0.393 4.943 4.550 -0.000 0.000 0.346 248 Y C -0.838 175.044 175.900 -0.030 0.000 1.222 248 Y CA -1.828 56.248 58.100 -0.041 0.000 1.088 248 Y CB 0.060 38.498 38.460 -0.036 0.000 1.354 248 Y HN 0.057 nan 8.280 nan 0.000 0.455 249 Q N 1.416 121.350 119.800 0.224 0.000 2.297 249 Q HA 0.658 4.998 4.340 -0.000 0.000 0.267 249 Q C -1.032 175.058 176.000 0.150 0.000 1.006 249 Q CA 0.033 55.918 55.803 0.137 0.000 0.896 249 Q CB 0.756 29.532 28.738 0.063 0.000 1.186 249 Q HN 0.909 nan 8.270 nan 0.000 0.392 250 A N 3.282 126.201 122.820 0.165 0.000 2.393 250 A HA 0.506 4.826 4.320 -0.000 0.000 0.306 250 A C -0.998 176.648 177.584 0.102 0.000 1.050 250 A CA -0.582 51.533 52.037 0.130 0.000 0.724 250 A CB 2.131 21.260 19.000 0.215 0.000 1.248 250 A HN 0.630 nan 8.150 nan 0.000 0.424 251 S N 1.012 116.724 115.700 0.020 0.000 2.578 251 S HA 0.567 5.037 4.470 -0.000 0.000 0.283 251 S C 0.945 175.512 174.600 -0.054 0.000 1.195 251 S CA 0.719 58.887 58.200 -0.053 0.000 1.050 251 S CB 0.761 63.862 63.200 -0.165 0.000 1.012 251 S HN 2.558 nan 8.310 nan 0.000 0.511 252 G N 2.671 111.426 108.800 -0.075 0.000 2.350 252 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.298 252 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.298 252 G C 0.335 175.380 174.900 0.241 0.000 1.037 252 G CA 0.086 45.257 45.100 0.119 0.000 1.074 252 G HN 1.091 nan 8.290 nan 0.000 0.511 253 G N -0.644 108.235 108.800 0.132 0.000 2.437 253 G HA2 0.707 4.666 3.960 -0.000 0.000 0.319 253 G HA3 0.707 4.666 3.960 -0.000 0.000 0.319 253 G C 1.183 175.980 174.900 -0.172 0.000 1.158 253 G CA 0.666 45.795 45.100 0.050 0.000 0.899 253 G HN 1.243 nan 8.290 nan 0.000 0.502 254 S N 1.289 116.590 115.700 -0.665 0.000 2.351 254 S HA -0.255 4.214 4.470 -0.000 0.000 0.220 254 S C 2.415 176.743 174.600 -0.453 0.000 1.035 254 S CA 1.692 59.219 58.200 -1.122 0.000 1.031 254 S CB -0.755 61.755 63.200 -1.150 0.000 0.928 254 S HN 0.962 nan 8.310 nan 0.000 0.433 255 I N 0.217 120.689 120.570 -0.163 0.000 2.567 255 I HA -0.103 4.066 4.170 -0.000 0.000 0.257 255 I C 1.177 177.307 176.117 0.022 0.000 1.184 255 I CA 1.869 63.142 61.300 -0.044 0.000 1.451 255 I CB -0.512 37.553 38.000 0.108 0.000 1.089 255 I HN 0.020 nan 8.210 nan 0.000 0.441 256 D N 0.513 120.981 120.400 0.115 0.000 2.194 256 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 256 D C 1.550 177.998 176.300 0.246 0.000 0.964 256 D CA 1.052 55.257 54.000 0.341 0.000 0.846 256 D CB -0.283 40.774 40.800 0.428 0.000 0.962 256 D HN 0.658 nan 8.370 nan 0.000 0.490 257 W N 1.892 123.183 121.300 -0.014 0.000 2.408 257 W HA -0.139 4.521 4.660 -0.000 0.000 0.311 257 W C 2.312 178.774 176.519 -0.095 0.000 1.190 257 W CA 1.734 59.069 57.345 -0.017 0.000 1.321 257 W CB -0.448 29.039 29.460 0.045 0.000 1.143 257 W HN -0.191 nan 8.180 nan 0.000 0.501 258 S N 0.097 115.442 115.700 -0.592 0.000 2.359 258 S HA -0.361 4.109 4.470 -0.000 0.000 0.222 258 S C 1.578 175.890 174.600 -0.480 0.000 1.038 258 S CA 1.823 59.517 58.200 -0.843 0.000 1.051 258 S CB -1.537 61.171 63.200 -0.820 0.000 0.944 258 S HN 0.456 nan 8.310 nan 0.000 0.433 259 Y N 3.206 123.318 120.300 -0.313 0.000 2.102 259 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 259 Y C 2.090 177.886 175.900 -0.173 0.000 1.178 259 Y CA 1.889 59.871 58.100 -0.197 0.000 1.146 259 Y CB -0.577 37.784 38.460 -0.165 0.000 0.968 259 Y HN 0.194 nan 8.280 nan 0.000 0.504 260 N N -0.065 118.609 118.700 -0.043 0.000 2.364 260 N HA -0.151 4.588 4.740 -0.000 0.000 0.183 260 N C 1.476 176.829 175.510 -0.263 0.000 1.022 260 N CA 1.106 54.109 53.050 -0.079 0.000 0.883 260 N CB -0.350 38.157 38.487 0.034 0.000 0.965 260 N HN 0.420 nan 8.380 nan 0.000 0.438 261 Q N -0.473 119.050 119.800 -0.462 0.000 2.451 261 Q HA 0.187 4.526 4.340 -0.000 0.000 0.206 261 Q C 0.862 176.696 176.000 -0.277 0.000 0.947 261 Q CA 0.525 56.049 55.803 -0.466 0.000 0.937 261 Q CB -0.111 28.116 28.738 -0.851 0.000 1.025 261 Q HN 0.417 nan 8.270 nan 0.000 0.511 262 G N -0.182 108.440 108.800 -0.297 0.000 2.176 262 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 262 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 262 G C 0.063 174.905 174.900 -0.096 0.000 0.986 262 G CA 0.061 45.032 45.100 -0.216 0.000 0.643 262 G HN 0.311 nan 8.290 nan 0.000 0.522 263 I N 1.897 122.407 120.570 -0.100 0.000 2.227 263 I HA 0.166 4.336 4.170 -0.000 0.000 0.297 263 I C 1.744 177.882 176.117 0.036 0.000 1.173 263 I CA 0.142 61.514 61.300 0.119 0.000 1.356 263 I CB 0.843 38.940 38.000 0.163 0.000 1.485 263 I HN 0.238 nan 8.210 nan 0.000 0.604 264 K N 4.660 124.999 120.400 -0.101 0.000 2.089 264 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 264 K C 0.176 176.652 176.600 -0.206 0.000 1.048 264 K CA 1.748 57.800 56.287 -0.391 0.000 0.926 264 K CB -0.018 31.965 32.500 -0.861 0.000 0.714 264 K HN 0.402 nan 8.250 nan 0.000 0.448 265 Y N 1.632 122.125 120.300 0.321 0.000 2.667 265 Y HA 0.179 4.729 4.550 -0.000 0.000 0.340 265 Y C -0.465 175.733 175.900 0.497 0.000 1.303 265 Y CA -0.366 57.985 58.100 0.418 0.000 1.769 265 Y CB 0.358 39.093 38.460 0.458 0.000 1.804 265 Y HN -0.104 nan 8.280 nan 0.000 0.451 266 S N 3.102 119.020 115.700 0.363 0.000 2.474 266 S HA 0.674 5.144 4.470 -0.000 0.000 0.321 266 S C -0.858 173.820 174.600 0.130 0.000 1.080 266 S CA -0.535 57.881 58.200 0.361 0.000 1.106 266 S CB 0.409 63.758 63.200 0.249 0.000 0.984 266 S HN 0.275 nan 8.310 nan 0.000 0.464 267 F N 0.612 120.788 119.950 0.376 0.000 2.599 267 F HA 0.562 5.089 4.527 -0.000 0.000 0.311 267 F C 0.363 176.391 175.800 0.380 0.000 1.076 267 F CA -0.656 57.540 58.000 0.325 0.000 0.937 267 F CB 2.264 41.451 39.000 0.312 0.000 1.282 267 F HN 0.240 nan 8.300 nan 0.000 0.460 268 T N 2.092 116.946 114.554 0.500 0.000 2.848 268 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 268 T C -1.274 173.676 174.700 0.416 0.000 0.995 268 T CA -0.464 61.910 62.100 0.457 0.000 0.970 268 T CB 0.814 69.833 68.868 0.251 0.000 0.976 268 T HN 0.169 nan 8.240 nan 0.000 0.441 269 F N 1.905 122.059 119.950 0.340 0.000 2.425 269 F HA 0.459 4.985 4.527 -0.000 0.000 0.331 269 F C 0.916 176.902 175.800 0.310 0.000 1.085 269 F CA -0.896 57.316 58.000 0.352 0.000 1.028 269 F CB 1.416 40.629 39.000 0.353 0.000 1.177 269 F HN 0.331 nan 8.300 nan 0.000 0.487 270 E N 4.610 125.045 120.200 0.391 0.000 2.346 270 E HA 0.262 4.612 4.350 -0.000 0.000 0.239 270 E C -0.163 176.574 176.600 0.229 0.000 0.943 270 E CA -0.215 56.336 56.400 0.252 0.000 0.751 270 E CB 0.953 30.690 29.700 0.062 0.000 1.241 270 E HN 0.526 nan 8.360 nan 0.000 0.423 271 L N 0.790 122.221 121.223 0.348 0.000 2.356 271 L HA 0.091 4.431 4.340 -0.000 0.000 0.241 271 L C 1.167 178.164 176.870 0.212 0.000 1.242 271 L CA 0.026 55.066 54.840 0.333 0.000 0.820 271 L CB -0.034 42.203 42.059 0.297 0.000 1.124 271 L HN 0.257 nan 8.230 nan 0.000 0.584 272 R N 0.468 121.093 120.500 0.209 0.000 2.488 272 R HA -0.027 4.313 4.340 -0.000 0.000 0.317 272 R C -0.661 175.711 176.300 0.121 0.000 0.941 272 R CA 0.772 56.953 56.100 0.135 0.000 1.076 272 R CB -0.108 30.258 30.300 0.111 0.000 0.917 272 R HN 0.633 nan 8.270 nan 0.000 0.407 273 D N -0.191 120.264 120.400 0.092 0.000 2.851 273 D HA 0.142 4.782 4.640 -0.000 0.000 0.339 273 D C 0.090 176.401 176.300 0.018 0.000 1.347 273 D CA -0.306 53.684 54.000 -0.018 0.000 0.888 273 D CB 0.801 41.505 40.800 -0.159 0.000 1.431 273 D HN 0.298 nan 8.370 nan 0.000 0.509 274 T N -2.642 111.885 114.554 -0.045 0.000 2.990 274 T HA 0.507 4.857 4.350 -0.000 0.000 0.250 274 T C 1.331 176.042 174.700 0.018 0.000 1.041 274 T CA 0.645 62.767 62.100 0.038 0.000 1.010 274 T CB 1.060 69.935 68.868 0.011 0.000 1.003 274 T HN 0.846 nan 8.240 nan 0.000 0.499 275 G N 1.274 109.919 108.800 -0.257 0.000 3.246 275 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.218 275 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.218 275 G C 0.905 175.610 174.900 -0.325 0.000 0.978 275 G CA 0.191 45.108 45.100 -0.304 0.000 0.825 275 G HN 0.364 nan 8.290 nan 0.000 0.546 276 R N -0.744 119.579 120.500 -0.294 0.000 2.105 276 R HA -0.004 4.336 4.340 -0.000 0.000 0.239 276 R C 1.689 177.616 176.300 -0.622 0.000 1.135 276 R CA 2.246 58.105 56.100 -0.403 0.000 0.967 276 R CB -0.143 29.941 30.300 -0.360 0.000 0.861 276 R HN 0.489 nan 8.270 nan 0.000 0.442 277 Y N -2.212 117.920 120.300 -0.279 0.000 2.494 277 Y HA 0.303 4.853 4.550 -0.000 0.000 0.271 277 Y C 1.406 177.052 175.900 -0.423 0.000 1.113 277 Y CA 0.356 58.296 58.100 -0.265 0.000 1.240 277 Y CB 0.550 38.899 38.460 -0.185 0.000 1.268 277 Y HN 0.301 nan 8.280 nan 0.000 0.510 278 G N 1.302 109.713 108.800 -0.648 0.000 2.629 278 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.313 278 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.313 278 G C 0.794 175.286 174.900 -0.680 0.000 1.217 278 G CA 0.936 45.227 45.100 -1.348 0.000 0.994 278 G HN 0.182 nan 8.290 nan 0.000 0.549 279 F N 0.695 120.603 119.950 -0.071 0.000 2.502 279 F HA 0.308 4.835 4.527 -0.000 0.000 0.298 279 F C 2.149 177.879 175.800 -0.117 0.000 1.111 279 F CA 0.865 58.855 58.000 -0.016 0.000 1.445 279 F CB -0.220 38.763 39.000 -0.029 0.000 1.081 279 F HN 0.112 nan 8.300 nan 0.000 0.558 280 L N 0.707 121.934 121.223 0.007 0.000 2.968 280 L HA 0.175 4.515 4.340 -0.000 0.000 0.235 280 L C 0.012 176.857 176.870 -0.042 0.000 1.323 280 L CA -0.321 54.491 54.840 -0.046 0.000 1.159 280 L CB -0.490 41.555 42.059 -0.023 0.000 1.523 280 L HN -0.032 nan 8.230 nan 0.000 0.468 281 L N 2.094 123.305 121.223 -0.020 0.000 2.628 281 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 281 L C -1.902 174.929 176.870 -0.066 0.000 1.209 281 L CA -0.895 53.902 54.840 -0.072 0.000 0.930 281 L CB -0.083 42.005 42.059 0.050 0.000 1.183 281 L HN 0.034 nan 8.230 nan 0.000 0.492 282 P HA 0.031 nan 4.420 nan 0.000 0.267 282 P C 0.022 177.284 177.300 -0.064 0.000 1.200 282 P CA 0.308 63.280 63.100 -0.214 0.000 0.772 282 P CB 0.693 32.147 31.700 -0.410 0.000 0.855 283 A N 2.319 125.126 122.820 -0.021 0.000 2.024 283 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 283 A C 2.056 179.536 177.584 -0.174 0.000 1.164 283 A CA 1.851 53.788 52.037 -0.167 0.000 0.643 283 A CB -1.434 17.453 19.000 -0.189 0.000 0.806 283 A HN 0.530 nan 8.150 nan 0.000 0.451 284 S N -0.213 115.409 115.700 -0.129 0.000 2.465 284 S HA -0.155 4.315 4.470 -0.000 0.000 0.241 284 S C 1.500 176.019 174.600 -0.134 0.000 1.000 284 S CA 1.268 59.398 58.200 -0.117 0.000 0.964 284 S CB -0.199 62.943 63.200 -0.098 0.000 0.763 284 S HN 0.755 nan 8.310 nan 0.000 0.512 285 Q N -0.252 119.462 119.800 -0.143 0.000 2.220 285 Q HA 0.308 4.648 4.340 -0.000 0.000 0.205 285 Q C 1.246 177.159 176.000 -0.146 0.000 0.865 285 Q CA -0.104 55.614 55.803 -0.143 0.000 0.960 285 Q CB 0.049 28.716 28.738 -0.118 0.000 1.097 285 Q HN 0.539 nan 8.270 nan 0.000 0.493 286 I N 0.187 120.650 120.570 -0.177 0.000 2.193 286 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 286 I C 2.074 178.031 176.117 -0.267 0.000 1.084 286 I CA 1.225 62.402 61.300 -0.205 0.000 1.365 286 I CB -0.121 37.720 38.000 -0.266 0.000 1.064 286 I HN 0.202 nan 8.210 nan 0.000 0.410 287 I N 0.748 121.170 120.570 -0.248 0.000 2.142 287 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 287 I C -0.360 175.522 176.117 -0.392 0.000 1.078 287 I CA 1.678 62.762 61.300 -0.361 0.000 1.343 287 I CB -1.902 36.038 38.000 -0.100 0.000 1.046 287 I HN 0.110 nan 8.210 nan 0.000 0.405 288 P HA -0.173 nan 4.420 nan 0.000 0.216 288 P C 1.671 178.872 177.300 -0.164 0.000 1.157 288 P CA 1.948 64.917 63.100 -0.218 0.000 0.880 288 P CB -0.180 31.295 31.700 -0.375 0.000 0.791 289 T N -0.759 113.694 114.554 -0.167 0.000 2.746 289 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 289 T C 1.883 176.509 174.700 -0.125 0.000 1.039 289 T CA 1.639 63.696 62.100 -0.073 0.000 1.142 289 T CB -1.034 67.813 68.868 -0.035 0.000 0.866 289 T HN 0.066 nan 8.240 nan 0.000 0.444 290 A N 1.490 124.096 122.820 -0.356 0.000 1.883 290 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 290 A C 2.327 179.623 177.584 -0.481 0.000 1.186 290 A CA 1.823 53.518 52.037 -0.570 0.000 0.624 290 A CB -0.791 17.446 19.000 -1.272 0.000 0.822 290 A HN 0.544 nan 8.150 nan 0.000 0.444 291 Q N -0.399 119.040 119.800 -0.601 0.000 2.002 291 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 291 Q C 2.133 178.232 176.000 0.165 0.000 0.988 291 Q CA 2.032 57.751 55.803 -0.140 0.000 0.843 291 Q CB -0.323 28.427 28.738 0.021 0.000 0.908 291 Q HN 0.942 nan 8.270 nan 0.000 0.420 292 E N -0.164 120.126 120.200 0.150 0.000 2.085 292 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 292 E C 1.821 178.495 176.600 0.124 0.000 0.994 292 E CA 1.713 58.203 56.400 0.150 0.000 0.801 292 E CB -0.428 29.381 29.700 0.182 0.000 0.743 292 E HN 0.129 nan 8.360 nan 0.000 0.453 293 T N 0.713 115.369 114.554 0.170 0.000 2.833 293 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 293 T C 1.154 176.016 174.700 0.270 0.000 1.054 293 T CA 1.209 63.436 62.100 0.211 0.000 1.135 293 T CB -0.510 68.498 68.868 0.235 0.000 0.869 293 T HN 0.453 nan 8.240 nan 0.000 0.466 294 W N 1.504 122.878 121.300 0.123 0.000 2.335 294 W HA -0.195 4.465 4.660 -0.000 0.000 0.311 294 W C 1.512 177.948 176.519 -0.138 0.000 1.213 294 W CA 0.395 57.658 57.345 -0.137 0.000 1.274 294 W CB -0.389 29.082 29.460 0.017 0.000 1.148 294 W HN 0.126 nan 8.180 nan 0.000 0.498 295 L N 1.753 122.821 121.223 -0.258 0.000 2.012 295 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 295 L C 2.933 179.603 176.870 -0.333 0.000 1.073 295 L CA 2.517 57.122 54.840 -0.393 0.000 0.748 295 L CB -1.841 40.129 42.059 -0.148 0.000 0.891 295 L HN 0.151 nan 8.230 nan 0.000 0.431 296 G N -1.829 106.873 108.800 -0.162 0.000 2.422 296 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 296 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 296 G C 1.657 176.517 174.900 -0.066 0.000 1.140 296 G CA 0.870 45.925 45.100 -0.076 0.000 0.775 296 G HN 0.289 nan 8.290 nan 0.000 0.545 297 V N 0.680 120.484 119.914 -0.183 0.000 2.323 297 V HA -0.043 4.077 4.120 -0.000 0.000 0.244 297 V C 2.688 178.557 176.094 -0.375 0.000 1.041 297 V CA 1.108 63.271 62.300 -0.229 0.000 1.025 297 V CB -0.396 31.282 31.823 -0.242 0.000 0.656 297 V HN 0.342 nan 8.190 nan 0.000 0.451 298 L N -0.074 120.703 121.223 -0.744 0.000 2.043 298 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 298 L C 2.593 179.243 176.870 -0.368 0.000 1.075 298 L CA 2.367 56.767 54.840 -0.734 0.000 0.752 298 L CB -0.605 40.846 42.059 -1.013 0.000 0.891 298 L HN 0.432 nan 8.230 nan 0.000 0.432 299 T N 0.298 114.665 114.554 -0.312 0.000 2.635 299 T HA -0.244 4.105 4.350 -0.000 0.000 0.267 299 T C 1.795 176.398 174.700 -0.162 0.000 1.040 299 T CA 1.961 63.940 62.100 -0.203 0.000 1.156 299 T CB -0.312 68.445 68.868 -0.185 0.000 0.863 299 T HN 0.284 nan 8.240 nan 0.000 0.430 300 I N 0.665 121.126 120.570 -0.181 0.000 2.226 300 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 300 I C 2.614 178.667 176.117 -0.106 0.000 1.100 300 I CA 1.339 62.532 61.300 -0.179 0.000 1.374 300 I CB -0.445 37.430 38.000 -0.208 0.000 1.057 300 I HN 0.240 nan 8.210 nan 0.000 0.413 301 M N -0.072 119.475 119.600 -0.089 0.000 2.080 301 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 301 M C 2.357 178.621 176.300 -0.061 0.000 1.068 301 M CA 1.876 57.149 55.300 -0.045 0.000 1.109 301 M CB -0.626 31.948 32.600 -0.044 0.000 1.342 301 M HN 0.222 nan 8.290 nan 0.000 0.405 302 E N -0.546 119.602 120.200 -0.087 0.000 2.118 302 E HA -0.272 4.077 4.350 -0.000 0.000 0.195 302 E C 1.804 178.350 176.600 -0.090 0.000 0.992 302 E CA 1.541 57.890 56.400 -0.085 0.000 0.804 302 E CB -0.047 29.594 29.700 -0.099 0.000 0.741 302 E HN 0.549 nan 8.360 nan 0.000 0.458 303 H N -0.763 118.197 119.070 -0.184 0.000 2.326 303 H HA -0.054 4.501 4.556 -0.000 0.000 0.301 303 H C 2.002 177.159 175.328 -0.284 0.000 1.081 303 H CA 2.120 58.037 56.048 -0.220 0.000 1.334 303 H CB -0.045 29.554 29.762 -0.272 0.000 1.385 303 H HN 0.037 nan 8.280 nan 0.000 0.504 304 T N 1.434 115.889 114.554 -0.164 0.000 2.635 304 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 304 T C 1.991 176.677 174.700 -0.024 0.000 1.040 304 T CA 1.438 63.440 62.100 -0.165 0.000 1.156 304 T CB -0.568 68.284 68.868 -0.027 0.000 0.863 304 T HN 0.227 nan 8.240 nan 0.000 0.430 305 L N 2.054 123.252 121.223 -0.041 0.000 2.021 305 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 305 L C 1.854 178.696 176.870 -0.046 0.000 1.074 305 L CA 1.860 56.678 54.840 -0.036 0.000 0.760 305 L CB -0.802 41.224 42.059 -0.055 0.000 0.889 305 L HN 0.156 nan 8.230 nan 0.000 0.433 306 N N -0.148 118.492 118.700 -0.099 0.000 2.354 306 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 306 N C 0.624 176.084 175.510 -0.084 0.000 1.021 306 N CA 1.037 54.020 53.050 -0.112 0.000 0.887 306 N CB -0.330 38.050 38.487 -0.178 0.000 0.974 306 N HN 0.575 nan 8.380 nan 0.000 0.437 307 N N 0.667 119.329 118.700 -0.064 0.000 2.389 307 N HA 0.143 4.883 4.740 -0.000 0.000 0.260 307 N C -0.433 175.249 175.510 0.287 0.000 1.191 307 N CA -0.130 52.976 53.050 0.093 0.000 0.885 307 N CB 1.001 39.569 38.487 0.135 0.000 1.162 307 N HN 0.104 nan 8.380 nan 0.000 0.512 308 L N 1.901 123.233 121.223 0.181 0.000 2.593 308 L HA -0.094 4.246 4.340 -0.000 0.000 0.287 308 L C 0.015 177.017 176.870 0.218 0.000 1.243 308 L CA 0.680 55.617 54.840 0.161 0.000 0.890 308 L CB -0.258 41.828 42.059 0.045 0.000 1.134 308 L HN 0.278 nan 8.230 nan 0.000 0.502 309 Y N 0.000 120.373 120.300 0.121 0.000 2.660 309 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 309 Y CA 0.000 58.151 58.100 0.085 0.000 1.940 309 Y CB 0.000 38.511 38.460 0.085 0.000 1.050 309 Y HN 0.000 nan 8.280 nan 0.000 0.758