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 3nel_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYRTHYSSEI TEELNGQKVK VAGWVWEVKD LGGIKFLWIR DRDGIVQITA DATA SEQUENCE PKKKVDPELF KLIPKLRSED VVAVEGVVNF TPKAKLGFEI LPEKIVVLNR DATA SEQUENCE AETPLPLDPT GKVKAELDTR LDNRFMDLRR PEVMAIFKIR SSVFKAVRDF DATA SEQUENCE FHENGFIEIH TPKIIATATE GGTELFPMKY FEEDAFLAQS PQLYKQIMMA DATA SEQUENCE SGLDRVYEIA PIFRAEEHNT TRHLNEAWSI DSEMAFIEDE EEVMSFLERL DATA SEQUENCE VAHAINYVRE HNAKELDILN FELEEPKLPF PRVSYDKALE ILGDLGKEIP DATA SEQUENCE WGEDIDTEGE RLLGKYMMEN ENAPLYFLYQ YPSEAKPFYI MKYDNKPEIC DATA SEQUENCE RAFDLEYRGV EISSGGQREH RHDILVEQIK EKGLNPESFE FYLKAFRYGM DATA SEQUENCE PPHGGFGLGA ERLIKQMLDL PNIREVILFP RDRRRLTP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 Y N 0.671 120.941 120.300 -0.049 0.000 2.561 2 Y HA 0.071 4.623 4.550 0.003 0.000 0.291 2 Y C 1.284 177.149 175.900 -0.058 0.000 1.141 2 Y CA 0.604 58.672 58.100 -0.053 0.000 1.303 2 Y CB 0.358 38.779 38.460 -0.064 0.000 1.015 2 Y HN 0.547 nan 8.280 nan 0.000 0.547 3 R N -1.356 119.163 120.500 0.033 0.000 2.795 3 R HA 0.445 4.787 4.340 0.003 0.000 0.275 3 R C 0.228 176.492 176.300 -0.060 0.000 0.981 3 R CA -0.069 56.018 56.100 -0.022 0.000 0.917 3 R CB 1.199 31.434 30.300 -0.108 0.000 1.202 3 R HN -0.056 nan 8.270 nan 0.000 0.469 4 T N -2.955 111.584 114.554 -0.025 0.000 2.969 4 T HA 0.276 4.628 4.350 0.003 0.000 0.250 4 T C -0.073 174.452 174.700 -0.291 0.000 1.021 4 T CA 0.122 62.165 62.100 -0.095 0.000 1.003 4 T CB -0.174 68.716 68.868 0.035 0.000 1.040 4 T HN 0.687 nan 8.240 nan 0.000 0.492 5 H N -0.935 118.107 119.070 -0.046 0.000 2.930 5 H HA 0.594 5.151 4.556 0.003 0.000 0.371 5 H C -1.640 173.668 175.328 -0.033 0.000 1.169 5 H CA -0.927 55.120 56.048 -0.002 0.000 1.157 5 H CB 1.181 30.961 29.762 0.029 0.000 1.789 5 H HN 0.115 nan 8.280 nan 0.000 0.547 6 Y N 0.171 120.588 120.300 0.196 0.000 2.374 6 Y HA 0.078 4.629 4.550 0.003 0.000 0.322 6 Y C 1.831 177.842 175.900 0.185 0.000 1.275 6 Y CA 0.433 58.631 58.100 0.163 0.000 1.307 6 Y CB 1.280 39.814 38.460 0.123 0.000 1.282 6 Y HN 0.820 nan 8.280 nan 0.000 0.509 7 S N -1.039 114.886 115.700 0.376 0.000 2.387 7 S HA -0.263 4.209 4.470 0.003 0.000 0.230 7 S C 1.786 176.571 174.600 0.308 0.000 1.035 7 S CA 1.695 60.092 58.200 0.328 0.000 1.014 7 S CB -0.908 62.440 63.200 0.247 0.000 0.836 7 S HN 0.716 nan 8.310 nan 0.000 0.466 8 S N 1.410 117.258 115.700 0.246 0.000 2.489 8 S HA 0.101 4.573 4.470 0.003 0.000 0.228 8 S C 1.382 176.085 174.600 0.171 0.000 0.995 8 S CA 0.377 58.684 58.200 0.177 0.000 0.934 8 S CB -0.408 62.852 63.200 0.101 0.000 0.771 8 S HN 0.685 nan 8.310 nan 0.000 0.522 9 E N 0.574 120.906 120.200 0.220 0.000 2.489 9 E HA 0.270 4.622 4.350 0.003 0.000 0.193 9 E C -0.336 176.367 176.600 0.171 0.000 1.057 9 E CA -0.027 56.505 56.400 0.220 0.000 0.866 9 E CB 0.099 29.977 29.700 0.297 0.000 0.916 9 E HN 0.596 nan 8.360 nan 0.000 0.500 10 I N 2.449 123.046 120.570 0.044 0.000 2.297 10 I HA 0.077 4.248 4.170 0.003 0.000 0.291 10 I C 0.542 176.573 176.117 -0.142 0.000 1.033 10 I CA -0.280 60.888 61.300 -0.220 0.000 1.253 10 I CB 0.827 38.461 38.000 -0.611 0.000 1.396 10 I HN -0.025 nan 8.210 nan 0.000 0.476 11 T N 0.158 114.694 114.554 -0.030 0.000 2.841 11 T HA 0.323 4.675 4.350 0.003 0.000 0.276 11 T C 0.854 175.498 174.700 -0.093 0.000 1.003 11 T CA -0.718 61.422 62.100 0.066 0.000 0.995 11 T CB 1.638 70.512 68.868 0.010 0.000 1.260 11 T HN 0.521 nan 8.240 nan 0.000 0.581 12 E N 0.125 120.069 120.200 -0.426 0.000 2.160 12 E HA -0.170 4.182 4.350 0.003 0.000 0.195 12 E C 1.653 177.955 176.600 -0.498 0.000 0.991 12 E CA 1.251 57.095 56.400 -0.926 0.000 0.810 12 E CB -0.077 29.247 29.700 -0.627 0.000 0.742 12 E HN 0.675 nan 8.360 nan 0.000 0.466 13 E N -0.005 120.044 120.200 -0.252 0.000 2.268 13 E HA -0.121 4.230 4.350 0.003 0.000 0.195 13 E C 1.440 177.969 176.600 -0.117 0.000 0.995 13 E CA 0.617 56.929 56.400 -0.148 0.000 0.836 13 E CB 0.039 29.691 29.700 -0.080 0.000 0.763 13 E HN 0.297 nan 8.360 nan 0.000 0.491 14 L N 0.655 121.804 121.223 -0.124 0.000 2.591 14 L HA 0.089 4.431 4.340 0.003 0.000 0.228 14 L C 0.697 177.550 176.870 -0.028 0.000 1.133 14 L CA -0.258 54.532 54.840 -0.084 0.000 0.880 14 L CB -0.444 41.526 42.059 -0.148 0.000 1.033 14 L HN 0.128 nan 8.230 nan 0.000 0.450 15 N N 0.895 119.567 118.700 -0.046 0.000 2.411 15 N HA 0.011 4.753 4.740 0.003 0.000 0.261 15 N C 1.199 176.735 175.510 0.044 0.000 1.248 15 N CA 0.833 53.924 53.050 0.069 0.000 0.885 15 N CB 0.492 38.961 38.487 -0.030 0.000 1.062 15 N HN 0.309 nan 8.380 nan 0.000 0.471 16 G N 1.793 110.639 108.800 0.077 0.000 2.179 16 G HA2 -0.283 3.679 3.960 0.003 0.000 0.260 16 G HA3 -0.283 3.679 3.960 0.003 0.000 0.260 16 G C -0.032 174.882 174.900 0.024 0.000 0.977 16 G CA 0.068 45.195 45.100 0.045 0.000 0.641 16 G HN 0.638 nan 8.290 nan 0.000 0.533 17 Q N -0.081 119.727 119.800 0.013 0.000 2.205 17 Q HA 0.547 4.889 4.340 0.003 0.000 0.249 17 Q C 0.011 176.010 176.000 -0.002 0.000 0.948 17 Q CA -0.570 55.233 55.803 -0.000 0.000 0.895 17 Q CB 1.186 29.915 28.738 -0.015 0.000 1.249 17 Q HN 0.290 nan 8.270 nan 0.000 0.458 18 K N 1.163 121.566 120.400 0.006 0.000 2.234 18 K HA 0.363 4.685 4.320 0.003 0.000 0.282 18 K C -0.331 176.279 176.600 0.016 0.000 1.039 18 K CA -0.305 55.989 56.287 0.013 0.000 0.928 18 K CB 0.920 33.432 32.500 0.019 0.000 1.039 18 K HN 0.409 nan 8.250 nan 0.000 0.470 19 V N -0.774 119.151 119.914 0.017 0.000 3.156 19 V HA 0.611 4.733 4.120 0.003 0.000 0.311 19 V C -1.150 174.989 176.094 0.076 0.000 1.208 19 V CA -1.115 61.216 62.300 0.050 0.000 1.063 19 V CB 1.968 33.753 31.823 -0.063 0.000 1.098 19 V HN 0.661 nan 8.190 nan 0.000 0.452 20 K N 0.789 121.260 120.400 0.119 0.000 2.578 20 K HA 0.719 5.041 4.320 0.003 0.000 0.250 20 K C -1.111 175.538 176.600 0.082 0.000 0.955 20 K CA -0.486 55.852 56.287 0.084 0.000 0.825 20 K CB 1.942 34.481 32.500 0.064 0.000 1.151 20 K HN 1.069 nan 8.250 nan 0.000 0.432 21 V N 0.183 120.138 119.914 0.069 0.000 2.769 21 V HA 1.018 5.140 4.120 0.003 0.000 0.312 21 V C -0.641 175.474 176.094 0.035 0.000 1.058 21 V CA -0.721 61.615 62.300 0.059 0.000 0.952 21 V CB 1.551 33.433 31.823 0.098 0.000 1.019 21 V HN 0.783 nan 8.190 nan 0.000 0.445 22 A N 1.458 124.285 122.820 0.011 0.000 2.587 22 A HA 1.081 5.403 4.320 0.003 0.000 0.293 22 A C 0.010 177.607 177.584 0.021 0.000 1.087 22 A CA -0.015 52.014 52.037 -0.014 0.000 0.692 22 A CB 1.562 20.538 19.000 -0.040 0.000 1.291 22 A HN 2.478 nan 8.150 nan 0.000 0.407 23 G N -0.486 108.291 108.800 -0.038 0.000 2.404 23 G HA2 0.374 4.336 3.960 0.003 0.000 0.253 23 G HA3 0.374 4.336 3.960 0.003 0.000 0.253 23 G C -1.729 173.154 174.900 -0.029 0.000 1.253 23 G CA -0.596 44.564 45.100 0.099 0.000 0.917 23 G HN 0.812 nan 8.290 nan 0.000 0.480 24 W N 0.681 122.047 121.300 0.109 0.000 2.520 24 W HA 0.538 5.200 4.660 0.003 0.000 0.323 24 W C -0.016 176.606 176.519 0.173 0.000 1.062 24 W CA -0.687 56.734 57.345 0.126 0.000 1.215 24 W CB 1.973 31.516 29.460 0.140 0.000 1.340 24 W HN 0.287 nan 8.180 nan 0.000 0.516 25 V N 4.313 124.422 119.914 0.326 0.000 2.434 25 V HA -0.202 3.920 4.120 0.003 0.000 0.281 25 V C 0.918 177.238 176.094 0.376 0.000 1.005 25 V CA 0.704 63.176 62.300 0.287 0.000 1.089 25 V CB 0.267 32.192 31.823 0.170 0.000 0.978 25 V HN 0.752 nan 8.190 nan 0.000 0.474 26 W N 5.081 126.503 121.300 0.204 0.000 2.526 26 W HA 0.195 4.857 4.660 0.003 0.000 0.294 26 W C 0.675 177.278 176.519 0.140 0.000 1.181 26 W CA 0.486 57.928 57.345 0.162 0.000 1.373 26 W CB 0.679 30.238 29.460 0.164 0.000 1.112 26 W HN 0.602 nan 8.180 nan 0.000 0.545 27 E N 0.423 120.744 120.200 0.201 0.000 2.375 27 E HA 0.338 4.690 4.350 0.003 0.000 0.280 27 E C -1.985 174.800 176.600 0.308 0.000 0.972 27 E CA -0.459 55.979 56.400 0.063 0.000 0.782 27 E CB 2.497 32.108 29.700 -0.148 0.000 1.229 27 E HN -0.232 nan 8.360 nan 0.000 0.439 28 V N 3.291 123.318 119.914 0.189 0.000 2.588 28 V HA 0.469 4.591 4.120 0.003 0.000 0.304 28 V C -0.855 175.354 176.094 0.192 0.000 1.042 28 V CA -0.716 61.697 62.300 0.190 0.000 0.877 28 V CB 1.930 33.801 31.823 0.081 0.000 0.996 28 V HN 0.564 nan 8.190 nan 0.000 0.425 29 K N 2.771 123.327 120.400 0.261 0.000 2.616 29 K HA 0.339 4.661 4.320 0.003 0.000 0.241 29 K C -1.217 175.484 176.600 0.169 0.000 0.961 29 K CA -0.595 55.843 56.287 0.252 0.000 0.942 29 K CB 1.412 34.167 32.500 0.424 0.000 1.153 29 K HN 0.644 nan 8.250 nan 0.000 0.452 30 D N 4.471 124.906 120.400 0.058 0.000 2.411 30 D HA 0.117 4.759 4.640 0.003 0.000 0.225 30 D C -0.060 176.250 176.300 0.017 0.000 1.156 30 D CA -0.249 53.731 54.000 -0.033 0.000 0.874 30 D CB 0.740 41.489 40.800 -0.086 0.000 1.034 30 D HN 0.486 nan 8.370 nan 0.000 0.502 31 L N 3.673 124.925 121.223 0.048 0.000 2.984 31 L HA 0.334 4.675 4.340 0.003 0.000 0.246 31 L C 1.610 178.520 176.870 0.067 0.000 1.268 31 L CA -0.207 54.686 54.840 0.089 0.000 1.054 31 L CB -0.031 42.138 42.059 0.184 0.000 1.393 31 L HN 0.686 nan 8.230 nan 0.000 0.532 32 G N 0.773 109.594 108.800 0.035 0.000 2.866 32 G HA2 -0.336 3.626 3.960 0.003 0.000 0.274 32 G HA3 -0.336 3.626 3.960 0.003 0.000 0.274 32 G C 0.916 175.916 174.900 0.166 0.000 1.413 32 G CA 0.001 45.145 45.100 0.073 0.000 0.997 32 G HN 0.367 nan 8.290 nan 0.000 0.559 33 G N 0.584 109.474 108.800 0.151 0.000 2.625 33 G HA2 0.368 4.330 3.960 0.003 0.000 0.214 33 G HA3 0.368 4.330 3.960 0.003 0.000 0.214 33 G C 0.593 175.612 174.900 0.198 0.000 1.132 33 G CA 1.537 46.739 45.100 0.171 0.000 0.782 33 G HN 1.394 nan 8.290 nan 0.000 0.538 34 I N -1.304 119.353 120.570 0.145 0.000 2.841 34 I HA 0.493 4.664 4.170 0.003 0.000 0.298 34 I C -1.632 174.380 176.117 -0.175 0.000 1.304 34 I CA -1.101 60.200 61.300 0.003 0.000 1.019 34 I CB 2.084 40.012 38.000 -0.120 0.000 1.282 34 I HN -0.144 nan 8.210 nan 0.000 0.432 35 K N 5.816 125.994 120.400 -0.370 0.000 2.435 35 K HA 0.624 4.946 4.320 0.003 0.000 0.251 35 K C -1.825 174.373 176.600 -0.671 0.000 0.954 35 K CA -0.532 55.512 56.287 -0.405 0.000 0.820 35 K CB 2.507 34.785 32.500 -0.370 0.000 1.292 35 K HN 0.294 nan 8.250 nan 0.000 0.436 36 F N 1.504 121.364 119.950 -0.149 0.000 2.540 36 F HA 0.476 5.005 4.527 0.003 0.000 0.317 36 F C -0.765 174.841 175.800 -0.322 0.000 1.104 36 F CA -1.128 56.658 58.000 -0.357 0.000 0.913 36 F CB 1.625 40.293 39.000 -0.554 0.000 1.170 36 F HN 0.195 nan 8.300 nan 0.000 0.450 37 L N 3.658 124.725 121.223 -0.261 0.000 2.381 37 L HA 0.552 4.894 4.340 0.003 0.000 0.274 37 L C -1.930 174.830 176.870 -0.183 0.000 0.988 37 L CA -0.710 54.073 54.840 -0.096 0.000 0.824 37 L CB 1.357 43.384 42.059 -0.054 0.000 1.263 37 L HN 0.557 nan 8.230 nan 0.000 0.410 38 W N 7.062 128.465 121.300 0.171 0.000 2.417 38 W HA 0.512 5.173 4.660 0.003 0.000 0.315 38 W C -0.649 176.013 176.519 0.240 0.000 1.045 38 W CA -0.625 56.846 57.345 0.211 0.000 1.221 38 W CB 1.788 31.444 29.460 0.327 0.000 1.309 38 W HN 0.394 nan 8.180 nan 0.000 0.453 39 I N 3.621 124.401 120.570 0.349 0.000 2.412 39 I HA 0.423 4.594 4.170 0.003 0.000 0.296 39 I C 0.323 176.606 176.117 0.276 0.000 0.987 39 I CA -0.964 60.511 61.300 0.293 0.000 1.180 39 I CB 2.029 40.140 38.000 0.185 0.000 1.340 39 I HN 0.182 nan 8.210 nan 0.000 0.455 40 R N 4.583 125.265 120.500 0.302 0.000 2.445 40 R HA 0.393 4.734 4.340 0.003 0.000 0.308 40 R C -1.506 174.971 176.300 0.296 0.000 0.961 40 R CA -0.486 55.730 56.100 0.194 0.000 0.862 40 R CB 1.405 31.760 30.300 0.092 0.000 1.144 40 R HN 0.787 nan 8.270 nan 0.000 0.447 41 D N 2.229 122.768 120.400 0.232 0.000 2.687 41 D HA 0.115 4.757 4.640 0.003 0.000 0.264 41 D C 0.872 177.280 176.300 0.180 0.000 1.091 41 D CA -0.841 53.358 54.000 0.331 0.000 1.123 41 D CB 0.525 41.593 40.800 0.448 0.000 1.407 41 D HN 0.494 nan 8.370 nan 0.000 0.591 42 R N -0.183 120.434 120.500 0.194 0.000 2.170 42 R HA -0.163 4.179 4.340 0.003 0.000 0.242 42 R C -0.349 175.926 176.300 -0.042 0.000 1.145 42 R CA 1.576 57.687 56.100 0.018 0.000 0.984 42 R CB -0.455 29.824 30.300 -0.035 0.000 0.869 42 R HN 0.392 nan 8.270 nan 0.000 0.455 43 D N -0.385 120.010 120.400 -0.009 0.000 2.392 43 D HA 0.242 4.884 4.640 0.003 0.000 0.206 43 D C 0.860 177.154 176.300 -0.010 0.000 1.046 43 D CA 1.133 55.116 54.000 -0.028 0.000 0.865 43 D CB 1.199 41.987 40.800 -0.020 0.000 0.969 43 D HN 0.496 nan 8.370 nan 0.000 0.509 44 G N -0.155 108.649 108.800 0.007 0.000 2.404 44 G HA2 0.232 4.194 3.960 0.003 0.000 0.253 44 G HA3 0.232 4.194 3.960 0.003 0.000 0.253 44 G C -1.721 173.159 174.900 -0.034 0.000 1.253 44 G CA -0.779 44.294 45.100 -0.044 0.000 0.917 44 G HN -0.068 nan 8.290 nan 0.000 0.480 45 I N 0.769 121.308 120.570 -0.052 0.000 2.562 45 I HA 0.665 4.836 4.170 0.003 0.000 0.301 45 I C -0.046 176.127 176.117 0.094 0.000 1.003 45 I CA -0.988 60.318 61.300 0.010 0.000 1.127 45 I CB 1.284 39.244 38.000 -0.066 0.000 1.304 45 I HN 0.311 nan 8.210 nan 0.000 0.446 46 V N 4.461 124.466 119.914 0.153 0.000 2.604 46 V HA 0.377 4.498 4.120 0.003 0.000 0.305 46 V C -0.083 176.025 176.094 0.022 0.000 1.043 46 V CA -0.812 61.526 62.300 0.063 0.000 0.888 46 V CB 1.882 33.776 31.823 0.118 0.000 0.995 46 V HN 0.759 nan 8.190 nan 0.000 0.429 47 Q N 3.933 123.634 119.800 -0.166 0.000 2.303 47 Q HA 0.462 4.803 4.340 0.003 0.000 0.257 47 Q C -1.343 174.477 176.000 -0.299 0.000 0.941 47 Q CA -0.621 54.943 55.803 -0.398 0.000 0.931 47 Q CB 1.180 29.744 28.738 -0.289 0.000 1.215 47 Q HN 0.603 nan 8.270 nan 0.000 0.437 48 I N 3.968 124.335 120.570 -0.338 0.000 2.330 48 I HA 0.265 4.437 4.170 0.003 0.000 0.289 48 I C -0.169 175.818 176.117 -0.216 0.000 1.001 48 I CA -0.343 60.843 61.300 -0.189 0.000 1.193 48 I CB 1.206 39.127 38.000 -0.131 0.000 1.345 48 I HN 0.550 nan 8.210 nan 0.000 0.461 49 T N 5.766 120.230 114.554 -0.151 0.000 2.771 49 T HA 0.637 4.989 4.350 0.003 0.000 0.281 49 T C 0.178 174.749 174.700 -0.215 0.000 0.982 49 T CA -0.493 61.481 62.100 -0.209 0.000 0.978 49 T CB 1.550 70.376 68.868 -0.069 0.000 0.930 49 T HN 0.679 nan 8.240 nan 0.000 0.447 50 A N 5.615 128.243 122.820 -0.320 0.000 2.664 50 A HA 0.643 4.964 4.320 0.003 0.000 0.338 50 A C -2.884 174.659 177.584 -0.068 0.000 1.280 50 A CA -1.706 50.247 52.037 -0.140 0.000 0.809 50 A CB 0.289 19.256 19.000 -0.054 0.000 1.114 50 A HN 0.433 nan 8.150 nan 0.000 0.479 51 P HA 0.153 nan 4.420 nan 0.000 0.276 51 P C 0.872 178.113 177.300 -0.099 0.000 1.235 51 P CA -0.310 62.752 63.100 -0.063 0.000 0.772 51 P CB 1.227 32.887 31.700 -0.067 0.000 0.871 52 K N 3.822 124.105 120.400 -0.195 0.000 2.059 52 K HA -0.238 4.084 4.320 0.003 0.000 0.212 52 K C 1.153 177.495 176.600 -0.431 0.000 1.050 52 K CA 1.845 57.722 56.287 -0.684 0.000 0.927 52 K CB -0.078 31.971 32.500 -0.751 0.000 0.714 52 K HN 0.272 nan 8.250 nan 0.000 0.447 53 K N -0.076 120.179 120.400 -0.241 0.000 2.504 53 K HA -0.040 4.282 4.320 0.003 0.000 0.195 53 K C 1.228 177.756 176.600 -0.120 0.000 1.036 53 K CA 0.768 56.957 56.287 -0.164 0.000 0.984 53 K CB 0.241 32.675 32.500 -0.109 0.000 0.788 53 K HN 0.162 nan 8.250 nan 0.000 0.488 54 K N 0.399 120.731 120.400 -0.113 0.000 2.374 54 K HA 0.073 4.394 4.320 0.003 0.000 0.202 54 K C 0.175 176.738 176.600 -0.061 0.000 1.040 54 K CA 0.052 56.296 56.287 -0.071 0.000 1.085 54 K CB 1.161 33.631 32.500 -0.050 0.000 0.873 54 K HN -0.031 nan 8.250 nan 0.000 0.539 55 V N -1.413 118.454 119.914 -0.078 0.000 3.046 55 V HA 0.377 4.499 4.120 0.003 0.000 0.316 55 V C -0.785 175.283 176.094 -0.045 0.000 1.104 55 V CA -1.356 60.921 62.300 -0.038 0.000 1.006 55 V CB 1.821 33.653 31.823 0.016 0.000 1.058 55 V HN 0.001 nan 8.190 nan 0.000 0.440 56 D N 2.193 122.588 120.400 -0.009 0.000 2.424 56 D HA 0.292 4.933 4.640 0.003 0.000 0.244 56 D C -1.693 174.619 176.300 0.021 0.000 1.134 56 D CA -1.180 52.818 54.000 -0.004 0.000 0.881 56 D CB 1.612 42.416 40.800 0.007 0.000 1.191 56 D HN 0.359 nan 8.370 nan 0.000 0.445 57 P HA -0.158 nan 4.420 nan 0.000 0.216 57 P C 0.898 178.254 177.300 0.095 0.000 1.153 57 P CA 1.017 64.139 63.100 0.037 0.000 0.858 57 P CB 0.195 31.895 31.700 0.000 0.000 0.789 58 E N -0.857 119.377 120.200 0.056 0.000 2.150 58 E HA -0.118 4.234 4.350 0.003 0.000 0.193 58 E C 1.994 178.626 176.600 0.055 0.000 0.985 58 E CA 0.698 57.127 56.400 0.048 0.000 0.814 58 E CB -0.816 28.899 29.700 0.026 0.000 0.752 58 E HN 0.293 nan 8.360 nan 0.000 0.466 59 L N -0.343 120.919 121.223 0.065 0.000 2.072 59 L HA -0.098 4.244 4.340 0.003 0.000 0.205 59 L C 2.283 179.206 176.870 0.088 0.000 1.079 59 L CA 0.694 55.568 54.840 0.058 0.000 0.752 59 L CB -0.170 41.919 42.059 0.050 0.000 0.906 59 L HN 0.007 nan 8.230 nan 0.000 0.436 60 F N 1.282 121.207 119.950 -0.043 0.000 2.161 60 F HA -0.263 4.266 4.527 0.003 0.000 0.300 60 F C 2.331 178.108 175.800 -0.039 0.000 1.089 60 F CA 2.040 60.010 58.000 -0.050 0.000 1.282 60 F CB -0.088 38.882 39.000 -0.049 0.000 1.010 60 F HN 0.093 nan 8.300 nan 0.000 0.485 61 K N -0.900 119.538 120.400 0.063 0.000 2.400 61 K HA 0.031 4.353 4.320 0.003 0.000 0.194 61 K C 1.750 178.322 176.600 -0.047 0.000 1.033 61 K CA 0.825 57.097 56.287 -0.024 0.000 1.021 61 K CB -0.352 32.170 32.500 0.036 0.000 0.808 61 K HN 0.313 nan 8.250 nan 0.000 0.505 62 L N 1.896 123.101 121.223 -0.030 0.000 2.095 62 L HA 0.058 4.399 4.340 0.003 0.000 0.204 62 L C 1.938 178.776 176.870 -0.053 0.000 1.080 62 L CA 1.205 56.026 54.840 -0.031 0.000 0.759 62 L CB -0.231 41.819 42.059 -0.015 0.000 0.914 62 L HN 0.131 nan 8.230 nan 0.000 0.439 63 I N 1.138 121.660 120.570 -0.080 0.000 2.091 63 I HA -0.283 3.889 4.170 0.003 0.000 0.240 63 I C -0.334 175.736 176.117 -0.079 0.000 1.046 63 I CA 2.026 63.273 61.300 -0.089 0.000 1.306 63 I CB -1.827 36.091 38.000 -0.138 0.000 1.018 63 I HN 0.308 nan 8.210 nan 0.000 0.404 64 P HA -0.156 nan 4.420 nan 0.000 0.228 64 P C 1.005 178.278 177.300 -0.046 0.000 1.151 64 P CA 1.470 64.523 63.100 -0.078 0.000 0.770 64 P CB -0.126 31.510 31.700 -0.106 0.000 0.786 65 K N -0.690 119.685 120.400 -0.042 0.000 2.365 65 K HA 0.108 4.430 4.320 0.003 0.000 0.197 65 K C 1.007 177.598 176.600 -0.015 0.000 1.042 65 K CA 0.030 56.302 56.287 -0.026 0.000 0.987 65 K CB -0.157 32.328 32.500 -0.024 0.000 0.779 65 K HN 0.217 nan 8.250 nan 0.000 0.484 66 L N 2.372 123.587 121.223 -0.013 0.000 2.416 66 L HA 0.099 4.441 4.340 0.003 0.000 0.272 66 L C 0.489 177.366 176.870 0.012 0.000 1.161 66 L CA -0.177 54.663 54.840 0.001 0.000 0.845 66 L CB 0.283 42.347 42.059 0.009 0.000 1.119 66 L HN 0.034 nan 8.230 nan 0.000 0.464 67 R N 1.341 121.854 120.500 0.021 0.000 2.832 67 R HA 0.394 4.735 4.340 0.003 0.000 0.271 67 R C -0.533 175.798 176.300 0.053 0.000 0.996 67 R CA -0.944 55.173 56.100 0.027 0.000 0.977 67 R CB 1.705 32.018 30.300 0.022 0.000 1.168 67 R HN 0.513 nan 8.270 nan 0.000 0.482 68 S N 2.735 118.463 115.700 0.045 0.000 2.563 68 S HA -0.033 4.439 4.470 0.003 0.000 0.294 68 S C 0.318 174.998 174.600 0.133 0.000 1.279 68 S CA 0.434 58.677 58.200 0.072 0.000 1.069 68 S CB 0.103 63.314 63.200 0.018 0.000 0.828 68 S HN 0.502 nan 8.310 nan 0.000 0.497 69 E N -0.262 120.072 120.200 0.222 0.000 3.628 69 E HA -0.165 4.187 4.350 0.003 0.000 0.309 69 E C -0.717 176.059 176.600 0.293 0.000 0.839 69 E CA 0.691 57.302 56.400 0.351 0.000 1.123 69 E CB -1.550 28.334 29.700 0.307 0.000 1.568 69 E HN 0.664 nan 8.360 nan 0.000 0.440 70 D N 0.244 120.732 120.400 0.147 0.000 2.382 70 D HA 0.213 4.854 4.640 0.003 0.000 0.245 70 D C 0.228 176.475 176.300 -0.088 0.000 1.120 70 D CA -0.096 53.921 54.000 0.029 0.000 0.890 70 D CB 1.070 41.876 40.800 0.011 0.000 1.201 70 D HN -0.192 nan 8.370 nan 0.000 0.433 71 V N 3.332 123.095 119.914 -0.251 0.000 2.408 71 V HA 0.295 4.417 4.120 0.003 0.000 0.267 71 V C 0.520 176.428 176.094 -0.309 0.000 1.047 71 V CA -0.393 61.615 62.300 -0.486 0.000 0.937 71 V CB 0.959 32.395 31.823 -0.645 0.000 0.999 71 V HN 0.372 nan 8.190 nan 0.000 0.472 72 V N 2.471 122.235 119.914 -0.250 0.000 3.102 72 V HA 1.074 5.196 4.120 0.003 0.000 0.312 72 V C -0.279 175.722 176.094 -0.156 0.000 1.135 72 V CA -0.914 61.284 62.300 -0.171 0.000 1.022 72 V CB 2.110 33.886 31.823 -0.079 0.000 1.056 72 V HN 1.010 nan 8.190 nan 0.000 0.436 73 A N 1.671 124.421 122.820 -0.117 0.000 2.374 73 A HA 0.905 5.227 4.320 0.003 0.000 0.305 73 A C -1.063 176.520 177.584 -0.000 0.000 1.053 73 A CA -0.635 51.372 52.037 -0.049 0.000 0.726 73 A CB 1.887 20.869 19.000 -0.031 0.000 1.229 73 A HN 1.456 nan 8.150 nan 0.000 0.431 74 V N 1.730 121.658 119.914 0.024 0.000 2.656 74 V HA 0.526 4.647 4.120 0.003 0.000 0.307 74 V C -0.264 175.854 176.094 0.041 0.000 1.051 74 V CA -0.511 61.806 62.300 0.027 0.000 0.893 74 V CB 1.792 33.628 31.823 0.021 0.000 0.999 74 V HN 0.989 nan 8.190 nan 0.000 0.426 75 E N 2.481 122.703 120.200 0.036 0.000 2.176 75 E HA 0.754 5.105 4.350 0.003 0.000 0.267 75 E C -0.180 176.437 176.600 0.029 0.000 0.893 75 E CA -0.226 56.196 56.400 0.038 0.000 0.761 75 E CB 1.933 31.655 29.700 0.036 0.000 1.133 75 E HN 0.928 nan 8.360 nan 0.000 0.409 76 G N 1.495 110.313 108.800 0.030 0.000 2.554 76 G HA2 0.348 4.310 3.960 0.003 0.000 0.306 76 G HA3 0.348 4.310 3.960 0.003 0.000 0.306 76 G C -1.415 173.500 174.900 0.025 0.000 1.320 76 G CA -0.613 44.501 45.100 0.024 0.000 0.800 76 G HN 0.391 nan 8.290 nan 0.000 0.481 77 V N 0.731 120.661 119.914 0.026 0.000 2.407 77 V HA 0.408 4.529 4.120 0.003 0.000 0.278 77 V C 0.556 176.678 176.094 0.048 0.000 1.037 77 V CA -0.632 61.686 62.300 0.030 0.000 0.900 77 V CB 1.223 33.062 31.823 0.027 0.000 0.983 77 V HN 0.557 nan 8.190 nan 0.000 0.459 78 V N 5.164 125.106 119.914 0.046 0.000 2.655 78 V HA 0.144 4.266 4.120 0.003 0.000 0.300 78 V C 0.509 176.683 176.094 0.133 0.000 1.044 78 V CA 0.083 62.429 62.300 0.077 0.000 1.095 78 V CB 0.755 32.589 31.823 0.018 0.000 0.952 78 V HN 0.996 nan 8.190 nan 0.000 0.485 79 N N 4.141 122.935 118.700 0.157 0.000 2.558 79 N HA 0.329 5.071 4.740 0.003 0.000 0.285 79 N C -1.302 174.310 175.510 0.170 0.000 1.112 79 N CA -0.521 52.633 53.050 0.172 0.000 0.857 79 N CB 0.870 39.420 38.487 0.105 0.000 1.376 79 N HN 0.462 nan 8.380 nan 0.000 0.526 80 F N 1.883 121.908 119.950 0.125 0.000 2.467 80 F HA 0.227 4.755 4.527 0.003 0.000 0.362 80 F C 1.219 177.081 175.800 0.104 0.000 1.090 80 F CA 0.527 58.615 58.000 0.147 0.000 1.202 80 F CB 1.519 40.580 39.000 0.101 0.000 1.113 80 F HN 0.217 nan 8.300 nan 0.000 0.541 81 T N 4.623 119.275 114.554 0.163 0.000 2.932 81 T HA 0.323 4.675 4.350 0.003 0.000 0.318 81 T C -2.274 172.481 174.700 0.091 0.000 1.265 81 T CA -1.637 60.536 62.100 0.121 0.000 1.036 81 T CB 1.840 70.759 68.868 0.084 0.000 1.209 81 T HN 0.173 nan 8.240 nan 0.000 0.484 82 P HA 0.104 nan 4.420 nan 0.000 0.223 82 P C 1.034 178.363 177.300 0.047 0.000 1.151 82 P CA 0.737 63.877 63.100 0.067 0.000 0.787 82 P CB 0.178 31.916 31.700 0.062 0.000 0.788 83 K N -0.380 120.049 120.400 0.049 0.000 2.211 83 K HA 0.060 4.382 4.320 0.003 0.000 0.203 83 K C 0.962 177.580 176.600 0.031 0.000 1.050 83 K CA 0.405 56.719 56.287 0.045 0.000 0.945 83 K CB -0.273 32.266 32.500 0.064 0.000 0.732 83 K HN 0.085 nan 8.250 nan 0.000 0.451 84 A N 1.711 124.539 122.820 0.013 0.000 2.362 84 A HA 0.075 4.397 4.320 0.003 0.000 0.276 84 A C 0.888 178.454 177.584 -0.030 0.000 1.153 84 A CA -0.247 51.774 52.037 -0.026 0.000 0.813 84 A CB 0.659 19.597 19.000 -0.104 0.000 1.081 84 A HN 0.147 nan 8.150 nan 0.000 0.507 85 K N 2.122 122.515 120.400 -0.012 0.000 2.152 85 K HA -0.046 4.276 4.320 0.003 0.000 0.206 85 K C 0.648 177.226 176.600 -0.036 0.000 1.048 85 K CA 1.438 57.717 56.287 -0.014 0.000 0.933 85 K CB -0.214 32.283 32.500 -0.005 0.000 0.721 85 K HN 0.782 nan 8.250 nan 0.000 0.447 86 L N -0.808 120.359 121.223 -0.093 0.000 2.700 86 L HA 0.238 4.579 4.340 0.003 0.000 0.234 86 L C 1.099 177.910 176.870 -0.098 0.000 1.156 86 L CA 0.286 55.060 54.840 -0.111 0.000 0.946 86 L CB 0.656 42.606 42.059 -0.182 0.000 1.216 86 L HN 0.542 nan 8.230 nan 0.000 0.493 87 G N 1.094 109.846 108.800 -0.080 0.000 2.308 87 G HA2 -0.304 3.658 3.960 0.003 0.000 0.221 87 G HA3 -0.304 3.658 3.960 0.003 0.000 0.221 87 G C 0.120 174.924 174.900 -0.160 0.000 1.032 87 G CA 0.192 45.294 45.100 0.004 0.000 0.623 87 G HN 0.336 nan 8.290 nan 0.000 0.506 88 F N 0.489 120.175 119.950 -0.440 0.000 2.685 88 F HA 0.868 5.397 4.527 0.003 0.000 0.315 88 F C -0.692 174.944 175.800 -0.274 0.000 1.126 88 F CA -0.691 56.953 58.000 -0.593 0.000 0.950 88 F CB 1.101 39.334 39.000 -1.278 0.000 1.360 88 F HN 0.437 nan 8.300 nan 0.000 0.469 89 E N 1.320 121.461 120.200 -0.099 0.000 2.429 89 E HA 0.571 4.923 4.350 0.003 0.000 0.276 89 E C -1.883 174.770 176.600 0.088 0.000 0.953 89 E CA -1.065 55.276 56.400 -0.099 0.000 0.787 89 E CB 2.844 32.506 29.700 -0.064 0.000 1.307 89 E HN 0.552 nan 8.360 nan 0.000 0.458 90 I N 2.255 122.849 120.570 0.040 0.000 2.362 90 I HA 0.259 4.431 4.170 0.003 0.000 0.289 90 I C -0.239 175.883 176.117 0.008 0.000 0.994 90 I CA -0.828 60.509 61.300 0.061 0.000 1.158 90 I CB 1.115 39.156 38.000 0.068 0.000 1.315 90 I HN 0.547 nan 8.210 nan 0.000 0.451 91 L N 8.439 129.671 121.223 0.016 0.000 2.282 91 L HA 0.310 4.652 4.340 0.003 0.000 0.287 91 L C -1.972 174.898 176.870 -0.001 0.000 1.075 91 L CA -1.657 53.180 54.840 -0.004 0.000 0.839 91 L CB 0.470 42.532 42.059 0.004 0.000 1.219 91 L HN 0.298 nan 8.230 nan 0.000 0.434 92 P HA 0.039 nan 4.420 nan 0.000 0.268 92 P C -0.329 176.972 177.300 0.002 0.000 1.204 92 P CA 0.083 63.181 63.100 -0.003 0.000 0.768 92 P CB 1.501 33.193 31.700 -0.013 0.000 0.842 93 E N 1.592 121.796 120.200 0.008 0.000 2.364 93 E HA 0.104 4.455 4.350 0.003 0.000 0.203 93 E C 0.495 177.101 176.600 0.011 0.000 0.888 93 E CA 0.205 56.610 56.400 0.008 0.000 0.989 93 E CB 0.602 30.308 29.700 0.010 0.000 0.985 93 E HN 0.408 nan 8.360 nan 0.000 0.499 94 K N 1.204 121.612 120.400 0.013 0.000 2.550 94 K HA 0.410 4.732 4.320 0.003 0.000 0.252 94 K C -1.833 174.775 176.600 0.014 0.000 0.943 94 K CA -0.326 55.969 56.287 0.015 0.000 0.806 94 K CB 1.530 34.042 32.500 0.020 0.000 1.289 94 K HN -0.094 nan 8.250 nan 0.000 0.435 95 I N 4.126 124.701 120.570 0.007 0.000 2.436 95 I HA 0.369 4.541 4.170 0.003 0.000 0.289 95 I C -0.862 175.250 176.117 -0.009 0.000 1.010 95 I CA -1.223 60.075 61.300 -0.002 0.000 1.098 95 I CB 2.085 40.080 38.000 -0.009 0.000 1.266 95 I HN 0.227 nan 8.210 nan 0.000 0.434 96 V N 6.737 126.638 119.914 -0.022 0.000 2.487 96 V HA 0.321 4.443 4.120 0.003 0.000 0.298 96 V C -0.042 175.998 176.094 -0.090 0.000 1.028 96 V CA -0.787 61.488 62.300 -0.043 0.000 0.860 96 V CB 2.178 33.986 31.823 -0.026 0.000 0.991 96 V HN 0.384 nan 8.190 nan 0.000 0.427 97 V N 6.570 126.433 119.914 -0.084 0.000 2.389 97 V HA 0.218 4.340 4.120 0.003 0.000 0.264 97 V C 1.044 177.051 176.094 -0.146 0.000 1.049 97 V CA 0.069 62.306 62.300 -0.105 0.000 0.932 97 V CB 0.926 32.708 31.823 -0.069 0.000 1.011 97 V HN 0.761 nan 8.190 nan 0.000 0.475 98 L N 3.338 124.431 121.223 -0.218 0.000 2.162 98 L HA 0.214 4.556 4.340 0.003 0.000 0.205 98 L C 0.849 177.603 176.870 -0.194 0.000 1.086 98 L CA 0.858 55.534 54.840 -0.273 0.000 0.778 98 L CB 0.024 41.826 42.059 -0.428 0.000 0.928 98 L HN 0.744 nan 8.230 nan 0.000 0.446 99 N N -0.788 117.809 118.700 -0.173 0.000 2.521 99 N HA 0.247 4.989 4.740 0.003 0.000 0.269 99 N C -1.169 174.290 175.510 -0.085 0.000 1.079 99 N CA -0.511 52.468 53.050 -0.118 0.000 0.980 99 N CB 1.403 39.814 38.487 -0.128 0.000 1.667 99 N HN -0.108 nan 8.380 nan 0.000 0.498 100 R N 1.606 122.079 120.500 -0.045 0.000 2.368 100 R HA 0.730 5.072 4.340 0.003 0.000 0.302 100 R C -0.476 175.834 176.300 0.016 0.000 1.002 100 R CA -0.748 55.343 56.100 -0.015 0.000 0.929 100 R CB 1.367 31.660 30.300 -0.011 0.000 1.073 100 R HN 0.542 nan 8.270 nan 0.000 0.464 101 A N 2.879 125.726 122.820 0.045 0.000 2.327 101 A HA 0.222 4.543 4.320 0.003 0.000 0.283 101 A C -0.040 177.583 177.584 0.065 0.000 1.127 101 A CA -0.516 51.570 52.037 0.082 0.000 0.810 101 A CB 0.516 19.596 19.000 0.134 0.000 1.066 101 A HN 0.744 nan 8.150 nan 0.000 0.492 102 E N -0.166 120.077 120.200 0.070 0.000 2.405 102 E HA 0.457 4.808 4.350 0.003 0.000 0.253 102 E C -0.336 176.300 176.600 0.059 0.000 1.257 102 E CA -0.025 56.409 56.400 0.055 0.000 0.960 102 E CB 0.840 30.573 29.700 0.055 0.000 1.077 102 E HN 0.580 nan 8.360 nan 0.000 0.512 103 T N 1.097 115.677 114.554 0.044 0.000 2.956 103 T HA 0.339 4.691 4.350 0.003 0.000 0.312 103 T C -2.531 172.187 174.700 0.031 0.000 1.151 103 T CA -1.348 60.775 62.100 0.037 0.000 1.024 103 T CB 1.140 70.024 68.868 0.027 0.000 1.140 103 T HN 0.351 nan 8.240 nan 0.000 0.473 104 P HA 0.495 nan 4.420 nan 0.000 0.276 104 P C -0.648 176.677 177.300 0.040 0.000 1.244 104 P CA -0.658 62.459 63.100 0.027 0.000 0.801 104 P CB 0.767 32.477 31.700 0.017 0.000 1.006 105 L N 1.858 123.103 121.223 0.038 0.000 2.417 105 L HA 0.156 4.498 4.340 0.003 0.000 0.268 105 L C -1.053 175.832 176.870 0.024 0.000 1.158 105 L CA -1.476 53.392 54.840 0.047 0.000 0.819 105 L CB 0.100 42.182 42.059 0.038 0.000 1.112 105 L HN 0.314 nan 8.230 nan 0.000 0.458 106 P HA 0.044 nan 4.420 nan 0.000 0.223 106 P C -0.400 176.872 177.300 -0.046 0.000 1.151 106 P CA 1.050 64.144 63.100 -0.010 0.000 0.787 106 P CB 0.316 32.004 31.700 -0.020 0.000 0.788 107 L N -2.021 119.163 121.223 -0.065 0.000 2.415 107 L HA 0.398 4.740 4.340 0.003 0.000 0.256 107 L C -0.767 176.077 176.870 -0.045 0.000 1.010 107 L CA -1.110 53.689 54.840 -0.068 0.000 0.826 107 L CB 2.093 44.083 42.059 -0.114 0.000 1.405 107 L HN -0.371 nan 8.230 nan 0.000 0.410 108 D N 2.644 123.025 120.400 -0.033 0.000 2.411 108 D HA 0.211 4.852 4.640 0.003 0.000 0.225 108 D C -1.565 174.736 176.300 0.002 0.000 1.156 108 D CA -1.892 52.098 54.000 -0.016 0.000 0.874 108 D CB 1.255 42.044 40.800 -0.018 0.000 1.034 108 D HN 0.186 nan 8.370 nan 0.000 0.502 109 P HA -0.067 nan 4.420 nan 0.000 0.234 109 P C 1.016 178.437 177.300 0.202 0.000 1.167 109 P CA 0.498 63.645 63.100 0.078 0.000 0.763 109 P CB 0.403 32.161 31.700 0.097 0.000 0.835 110 T N -1.551 113.095 114.554 0.154 0.000 3.065 110 T HA 0.289 4.640 4.350 0.003 0.000 0.252 110 T C 1.455 176.237 174.700 0.138 0.000 1.099 110 T CA 0.997 63.226 62.100 0.215 0.000 1.063 110 T CB -0.709 68.123 68.868 -0.060 0.000 0.948 110 T HN 0.262 nan 8.240 nan 0.000 0.506 111 G N 1.702 110.542 108.800 0.066 0.000 2.184 111 G HA2 -0.285 3.676 3.960 0.003 0.000 0.264 111 G HA3 -0.285 3.676 3.960 0.003 0.000 0.264 111 G C 1.152 176.057 174.900 0.009 0.000 0.975 111 G CA 0.786 45.904 45.100 0.030 0.000 0.642 111 G HN 0.479 nan 8.290 nan 0.000 0.536 112 K N -0.036 120.364 120.400 0.000 0.000 1.985 112 K HA 0.036 4.358 4.320 0.003 0.000 0.210 112 K C 1.360 177.951 176.600 -0.016 0.000 1.047 112 K CA 1.500 57.779 56.287 -0.014 0.000 0.932 112 K CB -0.540 31.943 32.500 -0.028 0.000 0.716 112 K HN 0.429 nan 8.250 nan 0.000 0.439 113 V N 3.965 123.868 119.914 -0.018 0.000 2.372 113 V HA 0.085 4.207 4.120 0.003 0.000 0.261 113 V C 0.255 176.338 176.094 -0.018 0.000 1.055 113 V CA -0.418 61.871 62.300 -0.018 0.000 0.930 113 V CB 0.369 32.180 31.823 -0.020 0.000 1.031 113 V HN 0.171 nan 8.190 nan 0.000 0.479 114 K N 3.377 123.766 120.400 -0.017 0.000 2.295 114 K HA 0.647 4.969 4.320 0.003 0.000 0.270 114 K C 0.143 176.731 176.600 -0.020 0.000 1.011 114 K CA -0.001 56.275 56.287 -0.019 0.000 0.953 114 K CB 0.991 33.480 32.500 -0.018 0.000 0.956 114 K HN 0.797 nan 8.250 nan 0.000 0.477 115 A N 2.152 124.957 122.820 -0.025 0.000 2.384 115 A HA 0.344 4.666 4.320 0.003 0.000 0.312 115 A C -0.635 176.935 177.584 -0.023 0.000 1.113 115 A CA -0.846 51.176 52.037 -0.025 0.000 0.779 115 A CB 0.868 19.848 19.000 -0.034 0.000 1.307 115 A HN 0.604 nan 8.150 nan 0.000 0.436 116 E N 0.191 120.380 120.200 -0.018 0.000 2.408 116 E HA 0.069 4.421 4.350 0.003 0.000 0.259 116 E C 0.972 177.562 176.600 -0.017 0.000 1.110 116 E CA -0.362 56.029 56.400 -0.014 0.000 0.929 116 E CB 0.797 30.492 29.700 -0.007 0.000 0.971 116 E HN 0.612 nan 8.360 nan 0.000 0.438 117 L N 2.209 123.425 121.223 -0.013 0.000 2.042 117 L HA -0.196 4.145 4.340 0.003 0.000 0.210 117 L C 1.376 178.242 176.870 -0.007 0.000 1.076 117 L CA 1.953 56.785 54.840 -0.012 0.000 0.749 117 L CB -0.346 41.709 42.059 -0.007 0.000 0.893 117 L HN 0.419 nan 8.230 nan 0.000 0.432 118 D N -1.282 119.119 120.400 0.002 0.000 2.178 118 D HA -0.146 4.496 4.640 0.003 0.000 0.201 118 D C 1.981 178.285 176.300 0.006 0.000 0.980 118 D CA 1.720 55.728 54.000 0.012 0.000 0.842 118 D CB -0.090 40.722 40.800 0.020 0.000 0.948 118 D HN 0.409 nan 8.370 nan 0.000 0.472 119 T N 0.938 115.488 114.554 -0.006 0.000 2.777 119 T HA -0.087 4.265 4.350 0.003 0.000 0.266 119 T C 2.031 176.707 174.700 -0.040 0.000 1.040 119 T CA 0.792 62.883 62.100 -0.016 0.000 1.141 119 T CB 0.036 68.891 68.868 -0.021 0.000 0.868 119 T HN 0.151 nan 8.240 nan 0.000 0.444 120 R N 0.509 120.981 120.500 -0.048 0.000 2.092 120 R HA 0.106 4.448 4.340 0.003 0.000 0.231 120 R C 2.406 178.657 176.300 -0.082 0.000 1.119 120 R CA 0.912 56.966 56.100 -0.078 0.000 0.970 120 R CB -0.437 29.825 30.300 -0.064 0.000 0.864 120 R HN 0.356 nan 8.270 nan 0.000 0.440 121 L N 0.508 121.706 121.223 -0.042 0.000 2.156 121 L HA -0.136 4.206 4.340 0.003 0.000 0.208 121 L C 1.408 178.295 176.870 0.029 0.000 1.095 121 L CA 0.940 55.763 54.840 -0.028 0.000 0.770 121 L CB -0.334 41.732 42.059 0.012 0.000 0.914 121 L HN 0.133 nan 8.230 nan 0.000 0.439 122 D N 0.022 120.445 120.400 0.038 0.000 2.312 122 D HA -0.067 4.575 4.640 0.003 0.000 0.211 122 D C 0.698 177.051 176.300 0.088 0.000 0.964 122 D CA 0.889 54.940 54.000 0.084 0.000 0.877 122 D CB 0.024 40.861 40.800 0.062 0.000 0.924 122 D HN 0.333 nan 8.370 nan 0.000 0.515 123 N N 0.566 119.246 118.700 -0.033 0.000 2.644 123 N HA 0.075 4.817 4.740 0.003 0.000 0.313 123 N C 0.925 176.210 175.510 -0.375 0.000 1.863 123 N CA -0.153 52.754 53.050 -0.238 0.000 0.918 123 N CB 1.384 39.666 38.487 -0.342 0.000 1.320 123 N HN -0.127 nan 8.380 nan 0.000 0.490 124 R N 0.801 121.217 120.500 -0.140 0.000 2.127 124 R HA -0.100 4.242 4.340 0.003 0.000 0.238 124 R C 1.718 177.906 176.300 -0.188 0.000 1.134 124 R CA 1.482 57.457 56.100 -0.207 0.000 0.975 124 R CB -0.642 29.450 30.300 -0.347 0.000 0.865 124 R HN 0.421 nan 8.270 nan 0.000 0.447 125 F N -2.372 117.557 119.950 -0.035 0.000 2.234 125 F HA -0.058 4.470 4.527 0.003 0.000 0.299 125 F C 1.739 177.487 175.800 -0.087 0.000 1.087 125 F CA 0.686 58.659 58.000 -0.045 0.000 1.340 125 F CB -0.431 38.582 39.000 0.022 0.000 1.031 125 F HN -0.101 nan 8.300 nan 0.000 0.500 126 M N 0.780 119.899 119.600 -0.801 0.000 2.248 126 M HA -0.065 4.417 4.480 0.003 0.000 0.265 126 M C 1.713 177.834 176.300 -0.298 0.000 1.079 126 M CA 1.277 56.274 55.300 -0.505 0.000 1.150 126 M CB -1.067 31.175 32.600 -0.596 0.000 1.366 126 M HN 0.225 nan 8.290 nan 0.000 0.433 127 D N 0.601 120.825 120.400 -0.294 0.000 2.123 127 D HA -0.144 4.498 4.640 0.003 0.000 0.196 127 D C 1.771 177.984 176.300 -0.145 0.000 0.992 127 D CA 1.115 55.003 54.000 -0.187 0.000 0.833 127 D CB 0.046 40.743 40.800 -0.172 0.000 0.954 127 D HN 0.155 nan 8.370 nan 0.000 0.455 128 L N 0.218 121.340 121.223 -0.168 0.000 2.551 128 L HA 0.088 4.430 4.340 0.003 0.000 0.228 128 L C 2.112 178.892 176.870 -0.149 0.000 1.153 128 L CA 0.708 55.467 54.840 -0.134 0.000 0.851 128 L CB -0.156 41.805 42.059 -0.163 0.000 0.959 128 L HN -0.021 nan 8.230 nan 0.000 0.451 129 R N -0.796 119.595 120.500 -0.183 0.000 2.280 129 R HA 0.008 4.350 4.340 0.003 0.000 0.207 129 R C 0.510 176.725 176.300 -0.141 0.000 1.043 129 R CA 0.195 56.169 56.100 -0.210 0.000 1.006 129 R CB -0.091 30.069 30.300 -0.234 0.000 0.885 129 R HN 0.209 nan 8.270 nan 0.000 0.467 130 R N 0.641 121.079 120.500 -0.104 0.000 2.265 130 R HA 0.099 4.441 4.340 0.003 0.000 0.314 130 R C -1.783 174.464 176.300 -0.088 0.000 1.053 130 R CA -1.758 54.294 56.100 -0.079 0.000 0.931 130 R CB 0.866 31.134 30.300 -0.052 0.000 1.024 130 R HN -0.136 nan 8.270 nan 0.000 0.457 131 P HA -0.291 nan 4.420 nan 0.000 0.218 131 P C 0.708 177.965 177.300 -0.072 0.000 1.154 131 P CA 1.377 64.416 63.100 -0.102 0.000 0.872 131 P CB 0.248 31.875 31.700 -0.122 0.000 0.790 132 E N -0.624 119.538 120.200 -0.063 0.000 2.204 132 E HA -0.082 4.269 4.350 0.003 0.000 0.194 132 E C 1.826 178.395 176.600 -0.051 0.000 0.989 132 E CA 1.178 57.543 56.400 -0.058 0.000 0.824 132 E CB -1.229 28.439 29.700 -0.054 0.000 0.756 132 E HN 0.156 nan 8.360 nan 0.000 0.477 133 V N 1.138 121.036 119.914 -0.026 0.000 2.599 133 V HA -0.132 3.990 4.120 0.003 0.000 0.245 133 V C 2.406 178.564 176.094 0.107 0.000 1.046 133 V CA 1.455 63.775 62.300 0.033 0.000 1.065 133 V CB -0.431 31.412 31.823 0.034 0.000 0.703 133 V HN 0.175 nan 8.190 nan 0.000 0.464 134 M N 1.604 121.227 119.600 0.038 0.000 2.159 134 M HA -0.018 4.464 4.480 0.003 0.000 0.263 134 M C 2.025 178.345 176.300 0.033 0.000 1.063 134 M CA 2.064 57.392 55.300 0.046 0.000 1.110 134 M CB -0.765 31.817 32.600 -0.031 0.000 1.374 134 M HN 0.232 nan 8.290 nan 0.000 0.411 135 A N 0.260 123.067 122.820 -0.022 0.000 1.940 135 A HA -0.147 4.175 4.320 0.003 0.000 0.219 135 A C 2.208 179.741 177.584 -0.086 0.000 1.176 135 A CA 2.061 54.066 52.037 -0.055 0.000 0.631 135 A CB -1.125 17.833 19.000 -0.070 0.000 0.814 135 A HN 0.624 nan 8.150 nan 0.000 0.446 136 I N -1.973 118.515 120.570 -0.136 0.000 2.202 136 I HA -0.224 3.947 4.170 0.003 0.000 0.242 136 I C 2.051 177.930 176.117 -0.396 0.000 1.091 136 I CA 1.361 62.473 61.300 -0.313 0.000 1.368 136 I CB -0.355 37.360 38.000 -0.475 0.000 1.058 136 I HN 0.317 nan 8.210 nan 0.000 0.410 137 F N 0.846 120.753 119.950 -0.071 0.000 2.558 137 F HA -0.047 4.482 4.527 0.003 0.000 0.298 137 F C 2.365 178.137 175.800 -0.046 0.000 1.119 137 F CA 0.871 58.831 58.000 -0.067 0.000 1.451 137 F CB -0.332 38.615 39.000 -0.088 0.000 1.091 137 F HN -0.121 nan 8.300 nan 0.000 0.563 138 K N 0.335 120.777 120.400 0.070 0.000 2.076 138 K HA -0.019 4.303 4.320 0.003 0.000 0.204 138 K C 1.995 178.621 176.600 0.043 0.000 1.051 138 K CA 0.997 57.313 56.287 0.049 0.000 0.949 138 K CB -0.153 32.355 32.500 0.013 0.000 0.726 138 K HN 0.233 nan 8.250 nan 0.000 0.443 139 I N 0.777 121.342 120.570 -0.007 0.000 2.315 139 I HA -0.263 3.908 4.170 0.003 0.000 0.248 139 I C 2.586 178.725 176.117 0.036 0.000 1.117 139 I CA 0.944 62.242 61.300 -0.004 0.000 1.404 139 I CB -0.143 37.819 38.000 -0.063 0.000 1.071 139 I HN 0.148 nan 8.210 nan 0.000 0.419 140 R N 0.403 120.904 120.500 0.003 0.000 2.081 140 R HA -0.199 4.143 4.340 0.003 0.000 0.235 140 R C 2.457 178.879 176.300 0.203 0.000 1.131 140 R CA 1.960 58.112 56.100 0.087 0.000 0.960 140 R CB -0.275 30.026 30.300 0.002 0.000 0.856 140 R HN 0.173 nan 8.270 nan 0.000 0.436 141 S N -0.346 115.422 115.700 0.113 0.000 2.368 141 S HA -0.097 4.375 4.470 0.003 0.000 0.225 141 S C 1.896 176.621 174.600 0.208 0.000 1.030 141 S CA 1.660 59.923 58.200 0.105 0.000 0.999 141 S CB -0.185 63.051 63.200 0.061 0.000 0.844 141 S HN 0.488 nan 8.310 nan 0.000 0.459 142 S N 0.699 116.529 115.700 0.216 0.000 2.370 142 S HA -0.078 4.394 4.470 0.003 0.000 0.226 142 S C 1.884 176.694 174.600 0.351 0.000 1.033 142 S CA 1.365 59.763 58.200 0.331 0.000 1.011 142 S CB -0.511 62.822 63.200 0.221 0.000 0.852 142 S HN 0.415 nan 8.310 nan 0.000 0.457 143 V N 0.988 121.058 119.914 0.260 0.000 2.295 143 V HA -0.170 3.952 4.120 0.003 0.000 0.246 143 V C 1.936 178.122 176.094 0.154 0.000 1.049 143 V CA 1.714 64.122 62.300 0.180 0.000 1.024 143 V CB -0.785 31.109 31.823 0.117 0.000 0.648 143 V HN 0.392 nan 8.190 nan 0.000 0.447 144 F N 0.615 120.611 119.950 0.077 0.000 2.134 144 F HA -0.165 4.364 4.527 0.003 0.000 0.299 144 F C 2.436 178.286 175.800 0.084 0.000 1.097 144 F CA 2.199 60.252 58.000 0.089 0.000 1.264 144 F CB -0.458 38.580 39.000 0.063 0.000 1.001 144 F HN 0.071 nan 8.300 nan 0.000 0.479 145 K N 0.500 121.044 120.400 0.239 0.000 2.002 145 K HA -0.165 4.157 4.320 0.003 0.000 0.209 145 K C 2.286 178.870 176.600 -0.026 0.000 1.048 145 K CA 1.380 57.723 56.287 0.094 0.000 0.930 145 K CB -0.414 32.108 32.500 0.038 0.000 0.714 145 K HN 0.154 nan 8.250 nan 0.000 0.438 146 A N 0.891 123.636 122.820 -0.125 0.000 1.908 146 A HA -0.134 4.188 4.320 0.003 0.000 0.218 146 A C 2.295 179.923 177.584 0.074 0.000 1.181 146 A CA 1.867 53.814 52.037 -0.151 0.000 0.627 146 A CB -0.794 18.096 19.000 -0.183 0.000 0.818 146 A HN 0.211 nan 8.150 nan 0.000 0.445 147 V N -0.097 119.829 119.914 0.021 0.000 2.295 147 V HA -0.276 3.846 4.120 0.003 0.000 0.246 147 V C 2.672 178.773 176.094 0.012 0.000 1.049 147 V CA 2.317 64.591 62.300 -0.044 0.000 1.024 147 V CB -0.772 31.019 31.823 -0.053 0.000 0.648 147 V HN 0.541 nan 8.190 nan 0.000 0.447 148 R N -0.252 120.318 120.500 0.116 0.000 2.096 148 R HA -0.162 4.180 4.340 0.003 0.000 0.235 148 R C 2.069 178.451 176.300 0.136 0.000 1.127 148 R CA 1.700 57.886 56.100 0.143 0.000 0.968 148 R CB -0.472 29.973 30.300 0.240 0.000 0.861 148 R HN 0.522 nan 8.270 nan 0.000 0.440 149 D N 0.251 120.709 120.400 0.097 0.000 2.097 149 D HA -0.179 4.463 4.640 0.003 0.000 0.195 149 D C 1.544 177.864 176.300 0.034 0.000 0.989 149 D CA 1.056 55.105 54.000 0.081 0.000 0.827 149 D CB -0.298 40.527 40.800 0.042 0.000 0.966 149 D HN 0.063 nan 8.370 nan 0.000 0.456 150 F N 0.255 120.064 119.950 -0.236 0.000 2.126 150 F HA -0.157 4.371 4.527 0.003 0.000 0.299 150 F C 2.123 177.824 175.800 -0.164 0.000 1.096 150 F CA 1.240 58.995 58.000 -0.409 0.000 1.255 150 F CB -0.463 38.165 39.000 -0.620 0.000 0.997 150 F HN -0.098 nan 8.300 nan 0.000 0.479 151 F N -0.849 119.085 119.950 -0.028 0.000 2.126 151 F HA -0.299 4.230 4.527 0.003 0.000 0.299 151 F C 2.879 178.760 175.800 0.135 0.000 1.096 151 F CA 1.811 59.778 58.000 -0.056 0.000 1.255 151 F CB -0.752 37.934 39.000 -0.523 0.000 0.997 151 F HN 0.116 nan 8.300 nan 0.000 0.479 152 H N 0.633 119.839 119.070 0.226 0.000 2.321 152 H HA -0.142 4.416 4.556 0.003 0.000 0.300 152 H C 1.833 177.219 175.328 0.096 0.000 1.087 152 H CA 1.917 58.081 56.048 0.194 0.000 1.319 152 H CB -0.065 29.787 29.762 0.150 0.000 1.379 152 H HN 0.341 nan 8.280 nan 0.000 0.501 153 E N 0.076 120.244 120.200 -0.053 0.000 2.265 153 E HA -0.135 4.217 4.350 0.003 0.000 0.196 153 E C 0.916 177.410 176.600 -0.177 0.000 0.996 153 E CA 0.941 57.239 56.400 -0.169 0.000 0.832 153 E CB 0.023 29.591 29.700 -0.219 0.000 0.756 153 E HN 0.513 nan 8.360 nan 0.000 0.491 154 N N -0.869 117.781 118.700 -0.083 0.000 2.251 154 N HA 0.133 4.875 4.740 0.003 0.000 0.217 154 N C 0.284 175.892 175.510 0.162 0.000 1.124 154 N CA 0.458 53.553 53.050 0.075 0.000 0.843 154 N CB 1.485 40.122 38.487 0.250 0.000 1.024 154 N HN 0.170 nan 8.380 nan 0.000 0.501 155 G N -0.118 108.709 108.800 0.046 0.000 2.143 155 G HA2 -0.292 3.669 3.960 0.003 0.000 0.248 155 G HA3 -0.292 3.669 3.960 0.003 0.000 0.248 155 G C -0.174 174.700 174.900 -0.044 0.000 0.991 155 G CA -0.249 44.822 45.100 -0.049 0.000 0.689 155 G HN 0.230 nan 8.290 nan 0.000 0.522 156 F N 0.104 120.108 119.950 0.090 0.000 2.389 156 F HA 0.665 5.193 4.527 0.002 0.000 0.337 156 F C 1.132 177.052 175.800 0.200 0.000 1.112 156 F CA -0.719 57.375 58.000 0.157 0.000 1.192 156 F CB 0.883 40.055 39.000 0.287 0.000 1.185 156 F HN -0.029 nan 8.300 nan 0.000 0.552 157 I N 1.798 122.510 120.570 0.236 0.000 2.377 157 I HA 0.198 4.370 4.170 0.003 0.000 0.293 157 I C -0.079 175.995 176.117 -0.071 0.000 0.987 157 I CA -0.771 60.599 61.300 0.116 0.000 1.185 157 I CB 1.640 39.651 38.000 0.018 0.000 1.341 157 I HN 0.564 nan 8.210 nan 0.000 0.455 158 E N 7.128 127.180 120.200 -0.247 0.000 2.316 158 E HA 0.374 4.726 4.350 0.003 0.000 0.275 158 E C -0.950 175.348 176.600 -0.505 0.000 1.029 158 E CA -0.373 55.567 56.400 -0.767 0.000 0.871 158 E CB 0.947 30.232 29.700 -0.692 0.000 1.022 158 E HN 0.532 nan 8.360 nan 0.000 0.418 159 I N 1.012 121.200 120.570 -0.637 0.000 2.957 159 I HA 0.554 4.725 4.170 0.003 0.000 0.310 159 I C -1.242 174.403 176.117 -0.786 0.000 1.063 159 I CA -1.103 59.917 61.300 -0.467 0.000 1.033 159 I CB 1.974 39.838 38.000 -0.226 0.000 1.230 159 I HN 0.467 nan 8.210 nan 0.000 0.447 160 H N 1.006 120.019 119.070 -0.095 0.000 2.924 160 H HA 0.526 5.084 4.556 0.003 0.000 0.333 160 H C -0.702 174.572 175.328 -0.091 0.000 0.979 160 H CA -0.562 55.439 56.048 -0.078 0.000 1.326 160 H CB 1.788 31.518 29.762 -0.054 0.000 1.600 160 H HN 0.826 nan 8.280 nan 0.000 0.520 161 T N 0.607 115.132 114.554 -0.048 0.000 2.940 161 T HA 0.511 4.863 4.350 0.003 0.000 0.288 161 T C -2.601 171.973 174.700 -0.209 0.000 1.033 161 T CA -2.408 59.585 62.100 -0.179 0.000 1.033 161 T CB 1.774 70.529 68.868 -0.187 0.000 1.079 161 T HN 0.273 nan 8.240 nan 0.000 0.496 162 P HA 0.237 nan 4.420 nan 0.000 0.268 162 P C -0.068 177.156 177.300 -0.126 0.000 1.205 162 P CA -0.416 62.537 63.100 -0.245 0.000 0.771 162 P CB 0.832 32.342 31.700 -0.317 0.000 0.858 163 K N 1.763 122.148 120.400 -0.025 0.000 2.334 163 K HA 0.269 4.591 4.320 0.003 0.000 0.195 163 K C 0.851 177.487 176.600 0.060 0.000 1.045 163 K CA 0.255 56.586 56.287 0.073 0.000 1.004 163 K CB 0.281 32.867 32.500 0.143 0.000 0.837 163 K HN 0.504 nan 8.250 nan 0.000 0.510 164 I N 3.243 123.810 120.570 -0.005 0.000 2.307 164 I HA 0.219 4.391 4.170 0.003 0.000 0.289 164 I C -0.224 175.864 176.117 -0.049 0.000 1.021 164 I CA -0.993 60.287 61.300 -0.033 0.000 1.224 164 I CB 0.463 38.415 38.000 -0.081 0.000 1.376 164 I HN -0.082 nan 8.210 nan 0.000 0.470 165 I N 3.206 123.801 120.570 0.041 0.000 2.846 165 I HA 0.858 5.030 4.170 0.003 0.000 0.307 165 I C 0.165 176.351 176.117 0.115 0.000 1.053 165 I CA -0.438 60.908 61.300 0.077 0.000 1.050 165 I CB 2.174 40.281 38.000 0.178 0.000 1.239 165 I HN 0.425 nan 8.210 nan 0.000 0.439 166 A N 1.735 124.587 122.820 0.054 0.000 2.568 166 A HA 0.515 4.837 4.320 0.003 0.000 0.287 166 A C 0.386 177.963 177.584 -0.011 0.000 0.967 166 A CA 0.283 52.374 52.037 0.092 0.000 1.004 166 A CB -0.779 18.211 19.000 -0.016 0.000 1.233 166 A HN 0.898 nan 8.150 nan 0.000 0.513 167 T N -2.435 112.074 114.554 -0.076 0.000 2.944 167 T HA 0.765 5.117 4.350 0.003 0.000 0.284 167 T C 0.461 175.064 174.700 -0.161 0.000 1.010 167 T CA 0.018 61.977 62.100 -0.235 0.000 1.025 167 T CB 1.565 70.183 68.868 -0.416 0.000 1.079 167 T HN 0.980 nan 8.240 nan 0.000 0.516 168 A N 1.276 123.948 122.820 -0.247 0.000 2.313 168 A HA 0.681 5.003 4.320 0.003 0.000 0.261 168 A C 0.810 178.321 177.584 -0.123 0.000 1.090 168 A CA -0.163 51.661 52.037 -0.354 0.000 0.807 168 A CB -0.237 18.265 19.000 -0.830 0.000 1.055 168 A HN 1.460 nan 8.150 nan 0.000 0.492 169 T N -2.595 111.971 114.554 0.020 0.000 2.864 169 T HA 0.460 4.811 4.350 0.003 0.000 0.299 169 T C 0.514 175.448 174.700 0.390 0.000 1.166 169 T CA 0.048 62.298 62.100 0.249 0.000 1.007 169 T CB 1.521 70.429 68.868 0.067 0.000 1.219 169 T HN 0.679 nan 8.240 nan 0.000 0.506 170 E N 0.656 121.073 120.200 0.362 0.000 2.072 170 E HA 0.034 4.385 4.350 0.003 0.000 0.190 170 E C 1.975 178.664 176.600 0.148 0.000 0.982 170 E CA 1.469 58.054 56.400 0.309 0.000 0.803 170 E CB -0.788 29.004 29.700 0.153 0.000 0.755 170 E HN 0.845 nan 8.360 nan 0.000 0.453 171 G N -0.237 108.608 108.800 0.075 0.000 2.411 171 G HA2 -0.001 3.961 3.960 0.003 0.000 0.213 171 G HA3 -0.001 3.961 3.960 0.003 0.000 0.213 171 G C 1.202 176.105 174.900 0.004 0.000 1.166 171 G CA 0.412 45.526 45.100 0.024 0.000 0.802 171 G HN 0.536 nan 8.290 nan 0.000 0.533 172 G N -0.209 108.577 108.800 -0.023 0.000 2.198 172 G HA2 -0.105 3.857 3.960 0.003 0.000 0.260 172 G HA3 -0.105 3.857 3.960 0.003 0.000 0.260 172 G C 0.372 175.230 174.900 -0.071 0.000 1.025 172 G CA 1.423 46.479 45.100 -0.073 0.000 0.769 172 G HN 1.544 nan 8.290 nan 0.000 0.507 173 T N -4.045 110.474 114.554 -0.060 0.000 2.906 173 T HA 0.671 5.023 4.350 0.003 0.000 0.295 173 T C 0.305 174.965 174.700 -0.066 0.000 1.075 173 T CA 0.240 62.309 62.100 -0.053 0.000 1.005 173 T CB 1.898 70.747 68.868 -0.032 0.000 1.136 173 T HN 0.767 nan 8.240 nan 0.000 0.498 174 E N -0.267 119.883 120.200 -0.084 0.000 2.722 174 E HA -0.166 4.186 4.350 0.003 0.000 0.265 174 E C -0.462 176.038 176.600 -0.166 0.000 1.081 174 E CA 0.242 56.561 56.400 -0.135 0.000 0.781 174 E CB -1.515 28.130 29.700 -0.091 0.000 1.372 174 E HN 0.561 nan 8.360 nan 0.000 0.423 175 L N 0.430 121.587 121.223 -0.110 0.000 2.350 175 L HA 0.367 4.709 4.340 0.003 0.000 0.275 175 L C 0.386 177.274 176.870 0.031 0.000 1.099 175 L CA -0.405 54.430 54.840 -0.009 0.000 0.808 175 L CB 0.463 42.485 42.059 -0.061 0.000 1.149 175 L HN -0.021 nan 8.230 nan 0.000 0.442 176 F N 4.704 124.774 119.950 0.200 0.000 2.377 176 F HA 0.251 4.779 4.527 0.003 0.000 0.360 176 F C -1.593 174.312 175.800 0.176 0.000 1.147 176 F CA -1.794 56.293 58.000 0.145 0.000 1.170 176 F CB 0.533 39.572 39.000 0.066 0.000 1.339 176 F HN 0.260 nan 8.300 nan 0.000 0.552 177 P HA 0.269 nan 4.420 nan 0.000 0.274 177 P C -0.848 176.410 177.300 -0.070 0.000 1.237 177 P CA -0.300 62.808 63.100 0.014 0.000 0.793 177 P CB 1.642 33.348 31.700 0.009 0.000 0.977 178 M N -1.543 117.916 119.600 -0.235 0.000 2.643 178 M HA 0.505 4.987 4.480 0.003 0.000 0.276 178 M C -1.340 174.855 176.300 -0.176 0.000 1.200 178 M CA -0.956 54.252 55.300 -0.152 0.000 0.863 178 M CB 2.557 35.091 32.600 -0.110 0.000 1.711 178 M HN -0.039 nan 8.290 nan 0.000 0.492 179 K N 1.352 121.676 120.400 -0.126 0.000 2.156 179 K HA 0.389 4.711 4.320 0.003 0.000 0.271 179 K C -2.095 174.463 176.600 -0.071 0.000 0.995 179 K CA -0.497 55.730 56.287 -0.101 0.000 0.890 179 K CB 1.192 33.629 32.500 -0.105 0.000 1.073 179 K HN 0.797 nan 8.250 nan 0.000 0.454 180 Y N 6.085 126.297 120.300 -0.146 0.000 2.686 180 Y HA 0.142 4.694 4.550 0.003 0.000 0.331 180 Y C -0.208 175.704 175.900 0.021 0.000 0.996 180 Y CA -0.301 57.724 58.100 -0.126 0.000 1.293 180 Y CB -0.284 38.169 38.460 -0.011 0.000 1.092 180 Y HN 0.888 nan 8.280 nan 0.000 0.524 181 F N 0.730 120.544 119.950 -0.226 0.000 2.426 181 F HA -0.501 4.028 4.527 0.003 0.000 0.283 181 F C 1.614 177.375 175.800 -0.065 0.000 1.467 181 F CA 1.840 59.738 58.000 -0.169 0.000 1.793 181 F CB -0.739 38.135 39.000 -0.210 0.000 1.994 181 F HN 0.334 nan 8.300 nan 0.000 0.187 182 E N 0.316 120.644 120.200 0.213 0.000 2.230 182 E HA 0.018 4.370 4.350 0.003 0.000 0.192 182 E C 0.502 177.154 176.600 0.088 0.000 0.987 182 E CA 1.022 57.486 56.400 0.107 0.000 0.841 182 E CB -0.071 29.679 29.700 0.082 0.000 0.783 182 E HN 0.259 nan 8.360 nan 0.000 0.481 183 E N 1.027 121.310 120.200 0.138 0.000 2.342 183 E HA 0.152 4.503 4.350 0.003 0.000 0.257 183 E C -0.395 176.233 176.600 0.046 0.000 1.150 183 E CA -0.054 56.405 56.400 0.099 0.000 0.926 183 E CB 0.488 30.271 29.700 0.139 0.000 1.074 183 E HN 0.026 nan 8.360 nan 0.000 0.449 184 D N -0.121 120.265 120.400 -0.023 0.000 2.217 184 D HA 0.548 5.190 4.640 0.003 0.000 0.243 184 D C -0.566 175.595 176.300 -0.232 0.000 1.054 184 D CA -0.272 53.642 54.000 -0.143 0.000 0.838 184 D CB 1.932 42.639 40.800 -0.156 0.000 1.162 184 D HN 0.418 nan 8.370 nan 0.000 0.472 185 A N 1.750 124.338 122.820 -0.387 0.000 2.507 185 A HA 0.892 5.214 4.320 0.003 0.000 0.284 185 A C -1.518 175.593 177.584 -0.788 0.000 1.281 185 A CA -0.588 51.216 52.037 -0.387 0.000 0.744 185 A CB 1.290 20.199 19.000 -0.152 0.000 1.332 185 A HN 0.443 nan 8.150 nan 0.000 0.454 186 F N -1.433 118.522 119.950 0.009 0.000 2.686 186 F HA 0.535 5.063 4.527 0.003 0.000 0.311 186 F C -0.472 175.354 175.800 0.043 0.000 1.128 186 F CA -0.551 57.474 58.000 0.042 0.000 0.946 186 F CB 1.586 40.618 39.000 0.054 0.000 1.336 186 F HN 0.411 nan 8.300 nan 0.000 0.457 187 L N 2.107 123.495 121.223 0.276 0.000 2.326 187 L HA 0.631 4.972 4.340 0.003 0.000 0.278 187 L C 0.297 177.357 176.870 0.317 0.000 1.092 187 L CA -0.922 54.027 54.840 0.182 0.000 0.810 187 L CB 1.185 43.240 42.059 -0.006 0.000 1.153 187 L HN 0.794 nan 8.230 nan 0.000 0.439 188 A N 2.892 125.894 122.820 0.304 0.000 2.477 188 A HA 0.176 4.498 4.320 0.003 0.000 0.246 188 A C 0.649 178.391 177.584 0.265 0.000 1.078 188 A CA -0.079 52.115 52.037 0.260 0.000 0.770 188 A CB 0.373 19.495 19.000 0.205 0.000 1.011 188 A HN 0.907 nan 8.150 nan 0.000 0.494 189 Q N 0.541 120.448 119.800 0.179 0.000 2.384 189 Q HA 0.225 4.566 4.340 0.003 0.000 0.207 189 Q C 0.162 176.203 176.000 0.067 0.000 0.904 189 Q CA 0.707 56.584 55.803 0.125 0.000 0.933 189 Q CB 0.554 29.349 28.738 0.094 0.000 1.077 189 Q HN 0.701 nan 8.270 nan 0.000 0.522 190 S N -0.043 115.705 115.700 0.079 0.000 2.580 190 S HA 0.235 4.707 4.470 0.003 0.000 0.281 190 S C -2.627 172.030 174.600 0.096 0.000 1.129 190 S CA -1.006 57.228 58.200 0.056 0.000 0.862 190 S CB 1.369 64.588 63.200 0.032 0.000 1.090 190 S HN -0.094 nan 8.310 nan 0.000 0.451 191 P HA 0.137 nan 4.420 nan 0.000 0.257 191 P C 1.052 178.428 177.300 0.127 0.000 1.281 191 P CA 0.044 63.240 63.100 0.159 0.000 0.826 191 P CB 0.389 32.138 31.700 0.083 0.000 1.237 192 Q N 1.574 121.383 119.800 0.014 0.000 2.045 192 Q HA -0.218 4.123 4.340 0.003 0.000 0.215 192 Q C 2.034 177.968 176.000 -0.110 0.000 1.026 192 Q CA 2.167 57.899 55.803 -0.117 0.000 0.885 192 Q CB -1.330 27.244 28.738 -0.275 0.000 0.984 192 Q HN 0.249 nan 8.270 nan 0.000 0.414 193 L N -1.272 119.873 121.223 -0.131 0.000 2.083 193 L HA -0.186 4.156 4.340 0.003 0.000 0.209 193 L C 2.280 179.130 176.870 -0.034 0.000 1.083 193 L CA 1.380 56.141 54.840 -0.132 0.000 0.752 193 L CB -0.588 41.301 42.059 -0.284 0.000 0.899 193 L HN 0.330 nan 8.230 nan 0.000 0.433 194 Y N 0.851 121.229 120.300 0.129 0.000 2.220 194 Y HA -0.205 4.346 4.550 0.003 0.000 0.291 194 Y C 2.715 178.632 175.900 0.029 0.000 1.129 194 Y CA 1.332 59.496 58.100 0.107 0.000 1.161 194 Y CB -0.212 38.302 38.460 0.089 0.000 0.997 194 Y HN 0.184 nan 8.280 nan 0.000 0.522 195 K N 0.189 120.668 120.400 0.132 0.000 2.211 195 K HA -0.174 4.148 4.320 0.003 0.000 0.203 195 K C 1.698 178.270 176.600 -0.047 0.000 1.050 195 K CA 1.552 57.853 56.287 0.024 0.000 0.945 195 K CB -0.306 32.191 32.500 -0.005 0.000 0.732 195 K HN 0.385 nan 8.250 nan 0.000 0.451 196 Q N 0.857 120.645 119.800 -0.019 0.000 2.096 196 Q HA 0.022 4.363 4.340 0.003 0.000 0.197 196 Q C 2.222 178.048 176.000 -0.290 0.000 0.964 196 Q CA 1.157 56.898 55.803 -0.104 0.000 0.838 196 Q CB -0.089 28.775 28.738 0.211 0.000 0.906 196 Q HN 0.363 nan 8.270 nan 0.000 0.444 197 I N 0.621 121.105 120.570 -0.143 0.000 2.264 197 I HA -0.285 3.886 4.170 0.003 0.000 0.248 197 I C 1.908 177.912 176.117 -0.188 0.000 1.111 197 I CA 0.851 62.037 61.300 -0.191 0.000 1.382 197 I CB -0.101 37.886 38.000 -0.022 0.000 1.060 197 I HN 0.291 nan 8.210 nan 0.000 0.418 198 M N -0.584 118.944 119.600 -0.120 0.000 2.630 198 M HA -0.070 4.412 4.480 0.003 0.000 0.254 198 M C 1.865 178.055 176.300 -0.183 0.000 1.092 198 M CA 1.058 56.292 55.300 -0.110 0.000 1.087 198 M CB -0.742 31.825 32.600 -0.056 0.000 1.453 198 M HN 0.248 nan 8.290 nan 0.000 0.509 199 M N -0.873 118.539 119.600 -0.314 0.000 2.562 199 M HA 0.063 4.545 4.480 0.003 0.000 0.257 199 M C 1.591 177.689 176.300 -0.337 0.000 1.099 199 M CA 0.649 55.715 55.300 -0.390 0.000 1.099 199 M CB -1.015 31.140 32.600 -0.743 0.000 1.427 199 M HN 0.233 nan 8.290 nan 0.000 0.489 200 A N -0.358 122.279 122.820 -0.305 0.000 2.345 200 A HA 0.133 4.455 4.320 0.003 0.000 0.225 200 A C 1.964 179.478 177.584 -0.116 0.000 1.243 200 A CA 0.758 52.662 52.037 -0.221 0.000 0.875 200 A CB -0.338 18.511 19.000 -0.252 0.000 0.929 200 A HN 0.480 nan 8.150 nan 0.000 0.502 201 S N -2.556 113.082 115.700 -0.103 0.000 2.492 201 S HA 0.410 4.882 4.470 0.003 0.000 0.218 201 S C 1.465 176.045 174.600 -0.034 0.000 1.016 201 S CA 1.163 59.329 58.200 -0.057 0.000 0.916 201 S CB 0.166 63.335 63.200 -0.051 0.000 0.791 201 S HN 1.659 nan 8.310 nan 0.000 0.513 202 G N 1.220 110.003 108.800 -0.028 0.000 2.238 202 G HA2 -0.229 3.733 3.960 0.003 0.000 0.217 202 G HA3 -0.229 3.733 3.960 0.003 0.000 0.217 202 G C 0.697 175.587 174.900 -0.017 0.000 0.996 202 G CA 0.173 45.275 45.100 0.004 0.000 0.632 202 G HN 0.432 nan 8.290 nan 0.000 0.503 203 L N 0.020 121.217 121.223 -0.043 0.000 2.081 203 L HA -0.057 4.285 4.340 0.003 0.000 0.212 203 L C 2.170 178.989 176.870 -0.084 0.000 1.080 203 L CA 2.106 56.910 54.840 -0.061 0.000 0.754 203 L CB -0.387 41.632 42.059 -0.066 0.000 0.893 203 L HN 0.393 nan 8.230 nan 0.000 0.433 204 D N -0.979 119.379 120.400 -0.070 0.000 3.877 204 D HA -0.271 4.371 4.640 0.003 0.000 0.210 204 D C 0.546 176.740 176.300 -0.176 0.000 1.449 204 D CA 1.967 55.927 54.000 -0.067 0.000 2.322 204 D CB -0.492 40.300 40.800 -0.014 0.000 1.269 204 D HN 0.361 nan 8.370 nan 0.000 0.404 205 R N 0.217 120.538 120.500 -0.298 0.000 2.412 205 R HA 0.570 4.912 4.340 0.003 0.000 0.304 205 R C -0.420 175.746 176.300 -0.223 0.000 1.066 205 R CA -0.529 55.202 56.100 -0.615 0.000 0.923 205 R CB 2.462 31.980 30.300 -1.303 0.000 1.156 205 R HN 0.140 nan 8.270 nan 0.000 0.513 206 V N 0.102 120.058 119.914 0.070 0.000 2.960 206 V HA 0.816 4.938 4.120 0.003 0.000 0.315 206 V C -1.074 175.108 176.094 0.147 0.000 1.087 206 V CA -1.048 61.310 62.300 0.097 0.000 0.982 206 V CB 1.703 33.498 31.823 -0.047 0.000 1.039 206 V HN 0.725 nan 8.190 nan 0.000 0.437 207 Y N -0.080 120.091 120.300 -0.215 0.000 2.571 207 Y HA 0.874 5.426 4.550 0.003 0.000 0.341 207 Y C -1.012 174.687 175.900 -0.335 0.000 1.076 207 Y CA -0.793 57.011 58.100 -0.493 0.000 1.029 207 Y CB 1.911 39.560 38.460 -1.352 0.000 1.308 207 Y HN 0.975 nan 8.280 nan 0.000 0.461 208 E N 3.851 123.940 120.200 -0.186 0.000 2.304 208 E HA 0.574 4.925 4.350 0.003 0.000 0.277 208 E C -2.069 174.574 176.600 0.072 0.000 0.898 208 E CA -0.784 55.499 56.400 -0.195 0.000 0.764 208 E CB 1.849 31.439 29.700 -0.182 0.000 1.216 208 E HN 0.804 nan 8.360 nan 0.000 0.419 209 I N 3.737 124.412 120.570 0.173 0.000 2.437 209 I HA 0.680 4.851 4.170 0.003 0.000 0.279 209 I C -0.443 175.896 176.117 0.371 0.000 1.028 209 I CA -0.444 61.077 61.300 0.369 0.000 1.142 209 I CB 1.284 39.611 38.000 0.546 0.000 1.266 209 I HN 0.581 nan 8.210 nan 0.000 0.461 210 A N 8.364 131.254 122.820 0.117 0.000 2.602 210 A HA 0.905 5.227 4.320 0.003 0.000 0.290 210 A C -2.973 174.175 177.584 -0.726 0.000 1.114 210 A CA -1.296 50.559 52.037 -0.304 0.000 0.683 210 A CB 1.953 20.866 19.000 -0.144 0.000 1.281 210 A HN 0.344 nan 8.150 nan 0.000 0.416 211 P HA 0.562 nan 4.420 nan 0.000 0.278 211 P C -0.855 175.947 177.300 -0.830 0.000 1.238 211 P CA 0.069 62.482 63.100 -1.146 0.000 0.794 211 P CB 0.811 31.838 31.700 -1.122 0.000 0.955 212 I N -1.341 118.721 120.570 -0.846 0.000 2.785 212 I HA 0.644 4.816 4.170 0.003 0.000 0.302 212 I C -1.174 174.482 176.117 -0.768 0.000 1.069 212 I CA -1.410 59.537 61.300 -0.588 0.000 1.045 212 I CB 2.011 39.888 38.000 -0.204 0.000 1.236 212 I HN 0.028 nan 8.210 nan 0.000 0.429 213 F N 2.604 122.613 119.950 0.098 0.000 2.529 213 F HA 0.686 5.214 4.527 0.003 0.000 0.320 213 F C -0.068 175.922 175.800 0.316 0.000 1.118 213 F CA -0.563 57.571 58.000 0.224 0.000 0.915 213 F CB 2.010 41.133 39.000 0.204 0.000 1.161 213 F HN 0.314 nan 8.300 nan 0.000 0.445 214 R N 1.681 122.467 120.500 0.477 0.000 2.514 214 R HA 0.620 4.961 4.340 0.003 0.000 0.296 214 R C -0.834 175.506 176.300 0.067 0.000 1.012 214 R CA -1.018 55.204 56.100 0.203 0.000 0.897 214 R CB 2.107 32.464 30.300 0.095 0.000 1.184 214 R HN 0.753 nan 8.270 nan 0.000 0.440 215 A N 3.813 126.339 122.820 -0.489 0.000 3.037 215 A HA 0.108 4.429 4.320 0.003 0.000 0.272 215 A C -0.018 177.416 177.584 -0.250 0.000 1.723 215 A CA -0.252 51.338 52.037 -0.746 0.000 1.413 215 A CB -0.340 17.886 19.000 -1.290 0.000 1.112 215 A HN 0.669 nan 8.150 nan 0.000 0.606 216 E N 1.185 121.347 120.200 -0.063 0.000 2.324 216 E HA 0.067 4.418 4.350 0.003 0.000 0.271 216 E C 0.038 176.626 176.600 -0.021 0.000 1.028 216 E CA -0.379 56.023 56.400 0.002 0.000 0.890 216 E CB 0.839 30.591 29.700 0.087 0.000 1.004 216 E HN 0.480 nan 8.360 nan 0.000 0.431 217 E N 1.907 122.073 120.200 -0.056 0.000 2.347 217 E HA -0.062 4.290 4.350 0.003 0.000 0.196 217 E C -0.160 176.133 176.600 -0.511 0.000 1.008 217 E CA 0.965 57.221 56.400 -0.240 0.000 0.852 217 E CB 0.015 29.563 29.700 -0.253 0.000 0.783 217 E HN 0.465 nan 8.360 nan 0.000 0.505 218 H N -0.696 118.404 119.070 0.050 0.000 2.771 218 H HA 0.317 4.875 4.556 0.003 0.000 0.361 218 H C -0.487 174.884 175.328 0.072 0.000 1.108 218 H CA -0.647 55.434 56.048 0.054 0.000 1.201 218 H CB 1.013 30.802 29.762 0.046 0.000 1.681 218 H HN -0.096 nan 8.280 nan 0.000 0.534 219 N N 0.816 119.612 118.700 0.160 0.000 2.503 219 N HA 0.392 5.134 4.740 0.003 0.000 0.267 219 N C -0.322 175.236 175.510 0.081 0.000 1.214 219 N CA -0.046 53.071 53.050 0.111 0.000 0.959 219 N CB 1.033 39.568 38.487 0.079 0.000 1.142 219 N HN 0.690 nan 8.380 nan 0.000 0.455 220 T N -3.530 111.037 114.554 0.022 0.000 2.816 220 T HA 0.241 4.592 4.350 0.003 0.000 0.299 220 T C 0.723 175.360 174.700 -0.104 0.000 1.230 220 T CA -0.837 61.221 62.100 -0.069 0.000 1.007 220 T CB 1.252 69.996 68.868 -0.206 0.000 1.289 220 T HN 0.498 nan 8.240 nan 0.000 0.508 221 T N -1.678 112.804 114.554 -0.121 0.000 3.129 221 T HA 0.220 4.572 4.350 0.003 0.000 0.251 221 T C 1.300 175.917 174.700 -0.139 0.000 1.117 221 T CA -0.063 61.979 62.100 -0.097 0.000 1.034 221 T CB -0.246 68.579 68.868 -0.071 0.000 0.968 221 T HN 0.642 nan 8.240 nan 0.000 0.526 222 R N 0.154 120.484 120.500 -0.284 0.000 2.307 222 R HA 0.246 4.588 4.340 0.003 0.000 0.200 222 R C 0.206 176.370 176.300 -0.228 0.000 0.893 222 R CA 0.115 56.035 56.100 -0.300 0.000 1.042 222 R CB 0.391 30.484 30.300 -0.344 0.000 1.059 222 R HN 0.587 nan 8.270 nan 0.000 0.530 223 H N -0.842 118.258 119.070 0.051 0.000 2.977 223 H HA 0.493 5.051 4.556 0.003 0.000 0.350 223 H C -0.718 174.658 175.328 0.081 0.000 1.238 223 H CA -0.844 55.243 56.048 0.065 0.000 1.124 223 H CB 1.525 31.326 29.762 0.065 0.000 1.866 223 H HN -0.145 nan 8.280 nan 0.000 0.550 224 L N 0.284 121.655 121.223 0.247 0.000 2.403 224 L HA 0.275 4.617 4.340 0.003 0.000 0.253 224 L C 0.597 177.593 176.870 0.210 0.000 1.045 224 L CA -0.903 54.056 54.840 0.198 0.000 0.845 224 L CB 1.945 44.109 42.059 0.175 0.000 1.447 224 L HN 0.429 nan 8.230 nan 0.000 0.411 225 N N 0.142 118.982 118.700 0.233 0.000 2.459 225 N HA -0.047 4.695 4.740 0.003 0.000 0.181 225 N C -0.233 175.474 175.510 0.328 0.000 1.046 225 N CA 0.655 53.898 53.050 0.321 0.000 0.904 225 N CB 0.258 38.999 38.487 0.423 0.000 0.964 225 N HN 0.483 nan 8.380 nan 0.000 0.444 226 E N -0.193 120.138 120.200 0.219 0.000 2.246 226 E HA 0.642 4.994 4.350 0.003 0.000 0.266 226 E C -1.597 175.044 176.600 0.068 0.000 0.880 226 E CA -0.702 55.760 56.400 0.104 0.000 0.762 226 E CB 1.600 31.413 29.700 0.187 0.000 1.180 226 E HN 0.077 nan 8.360 nan 0.000 0.416 227 A N 3.732 126.506 122.820 -0.075 0.000 2.566 227 A HA 0.609 4.931 4.320 0.003 0.000 0.292 227 A C -2.091 175.450 177.584 -0.072 0.000 1.112 227 A CA -0.769 51.299 52.037 0.051 0.000 0.707 227 A CB 0.890 19.936 19.000 0.077 0.000 1.302 227 A HN 0.638 nan 8.150 nan 0.000 0.409 228 W N 1.167 122.515 121.300 0.081 0.000 2.294 228 W HA 0.600 5.262 4.660 0.003 0.000 0.314 228 W C 0.596 177.187 176.519 0.119 0.000 1.044 228 W CA 0.149 57.578 57.345 0.140 0.000 1.284 228 W CB 1.957 31.612 29.460 0.324 0.000 1.231 228 W HN 0.624 nan 8.180 nan 0.000 0.419 229 S N 4.424 120.207 115.700 0.138 0.000 2.462 229 S HA 0.590 5.061 4.470 0.003 0.000 0.294 229 S C -0.484 174.226 174.600 0.183 0.000 1.144 229 S CA -0.559 57.721 58.200 0.134 0.000 1.088 229 S CB 0.265 63.495 63.200 0.051 0.000 1.009 229 S HN 0.344 nan 8.310 nan 0.000 0.484 230 I N 4.515 125.210 120.570 0.208 0.000 2.307 230 I HA 0.289 4.460 4.170 0.003 0.000 0.287 230 I C -0.510 175.772 176.117 0.274 0.000 1.054 230 I CA -0.383 61.077 61.300 0.266 0.000 1.218 230 I CB 0.837 39.007 38.000 0.284 0.000 1.398 230 I HN 0.582 nan 8.210 nan 0.000 0.475 231 D N 3.822 124.311 120.400 0.148 0.000 2.181 231 D HA 0.590 5.232 4.640 0.003 0.000 0.248 231 D C -0.513 175.707 176.300 -0.133 0.000 1.020 231 D CA -0.067 53.940 54.000 0.011 0.000 0.891 231 D CB 1.736 42.532 40.800 -0.007 0.000 1.187 231 D HN 0.322 nan 8.370 nan 0.000 0.443 232 S N 0.869 116.354 115.700 -0.359 0.000 2.537 232 S HA 0.564 5.036 4.470 0.003 0.000 0.270 232 S C -1.881 172.569 174.600 -0.250 0.000 1.142 232 S CA -0.675 57.308 58.200 -0.362 0.000 0.870 232 S CB 1.526 64.406 63.200 -0.532 0.000 1.112 232 S HN 0.366 nan 8.310 nan 0.000 0.466 233 E N 2.413 122.593 120.200 -0.033 0.000 2.304 233 E HA 0.607 4.958 4.350 0.003 0.000 0.277 233 E C -1.169 175.490 176.600 0.099 0.000 0.898 233 E CA -0.452 55.965 56.400 0.028 0.000 0.764 233 E CB 1.518 31.212 29.700 -0.009 0.000 1.216 233 E HN 0.747 nan 8.360 nan 0.000 0.419 234 M N 2.115 121.782 119.600 0.112 0.000 2.393 234 M HA 0.915 5.397 4.480 0.003 0.000 0.299 234 M C -0.950 175.377 176.300 0.045 0.000 1.103 234 M CA -1.121 54.212 55.300 0.055 0.000 0.910 234 M CB 2.003 34.667 32.600 0.107 0.000 1.659 234 M HN 0.443 nan 8.290 nan 0.000 0.445 235 A N 1.956 124.773 122.820 -0.004 0.000 2.256 235 A HA 0.890 5.211 4.320 0.003 0.000 0.318 235 A C -0.244 177.381 177.584 0.069 0.000 1.103 235 A CA -0.515 51.495 52.037 -0.046 0.000 0.860 235 A CB 0.099 18.997 19.000 -0.169 0.000 1.182 235 A HN 1.089 nan 8.150 nan 0.000 0.501 236 F N -2.066 117.850 119.950 -0.057 0.000 3.074 236 F HA -0.201 4.329 4.527 0.004 0.000 0.289 236 F C 0.556 176.327 175.800 -0.049 0.000 0.863 236 F CA 0.780 58.741 58.000 -0.065 0.000 1.121 236 F CB -2.104 36.855 39.000 -0.068 0.000 1.169 236 F HN 0.614 nan 8.300 nan 0.000 0.570 237 I N -2.391 118.202 120.570 0.038 0.000 2.713 237 I HA 0.380 4.552 4.170 0.003 0.000 0.300 237 I C 1.177 177.301 176.117 0.010 0.000 1.009 237 I CA -0.556 60.768 61.300 0.041 0.000 1.305 237 I CB 1.066 39.094 38.000 0.047 0.000 1.430 237 I HN 0.092 nan 8.210 nan 0.000 0.546 238 E N 1.111 121.325 120.200 0.024 0.000 2.340 238 E HA 0.072 4.424 4.350 0.003 0.000 0.198 238 E C -0.854 175.751 176.600 0.008 0.000 0.961 238 E CA 0.376 56.785 56.400 0.016 0.000 0.905 238 E CB 0.365 30.081 29.700 0.028 0.000 0.884 238 E HN 0.914 nan 8.360 nan 0.000 0.491 239 D N -1.433 118.976 120.400 0.016 0.000 2.692 239 D HA -0.070 4.572 4.640 0.003 0.000 0.290 239 D C 0.453 176.778 176.300 0.043 0.000 1.281 239 D CA -0.661 53.345 54.000 0.011 0.000 0.804 239 D CB 0.222 41.033 40.800 0.017 0.000 1.331 239 D HN -0.155 nan 8.370 nan 0.000 0.432 240 E N 0.194 120.433 120.200 0.064 0.000 2.347 240 E HA -0.189 4.162 4.350 0.003 0.000 0.196 240 E C 1.092 177.699 176.600 0.012 0.000 1.008 240 E CA 1.044 57.526 56.400 0.137 0.000 0.852 240 E CB 0.000 29.862 29.700 0.270 0.000 0.783 240 E HN 0.499 nan 8.360 nan 0.000 0.505 241 E N 1.692 121.875 120.200 -0.029 0.000 2.204 241 E HA -0.157 4.195 4.350 0.003 0.000 0.194 241 E C 1.722 178.252 176.600 -0.117 0.000 0.989 241 E CA 1.263 57.578 56.400 -0.142 0.000 0.824 241 E CB -0.016 29.638 29.700 -0.077 0.000 0.756 241 E HN 0.455 nan 8.360 nan 0.000 0.477 242 E N -0.579 119.612 120.200 -0.015 0.000 2.150 242 E HA -0.112 4.240 4.350 0.003 0.000 0.193 242 E C 2.023 178.683 176.600 0.101 0.000 0.985 242 E CA 1.213 57.639 56.400 0.042 0.000 0.814 242 E CB 0.139 29.880 29.700 0.068 0.000 0.752 242 E HN 0.181 nan 8.360 nan 0.000 0.466 243 V N 1.184 121.164 119.914 0.109 0.000 2.379 243 V HA -0.236 3.886 4.120 0.003 0.000 0.245 243 V C 2.254 178.399 176.094 0.085 0.000 1.044 243 V CA 1.485 63.936 62.300 0.252 0.000 1.036 243 V CB -0.387 31.687 31.823 0.418 0.000 0.664 243 V HN 0.258 nan 8.190 nan 0.000 0.453 244 M N 0.043 119.411 119.600 -0.386 0.000 2.117 244 M HA -0.163 4.318 4.480 0.003 0.000 0.262 244 M C 2.511 178.605 176.300 -0.344 0.000 1.065 244 M CA 2.096 56.929 55.300 -0.777 0.000 1.114 244 M CB -0.557 31.202 32.600 -1.400 0.000 1.361 244 M HN 0.396 nan 8.290 nan 0.000 0.408 245 S N 0.225 115.797 115.700 -0.214 0.000 2.368 245 S HA -0.170 4.302 4.470 0.003 0.000 0.225 245 S C 1.783 176.380 174.600 -0.005 0.000 1.030 245 S CA 1.215 59.350 58.200 -0.108 0.000 0.999 245 S CB -0.355 62.815 63.200 -0.050 0.000 0.844 245 S HN 0.471 nan 8.310 nan 0.000 0.459 246 F N 1.893 121.844 119.950 0.002 0.000 2.102 246 F HA 0.044 4.572 4.527 0.002 0.000 0.298 246 F C 2.034 177.826 175.800 -0.013 0.000 1.105 246 F CA 1.474 59.535 58.000 0.101 0.000 1.239 246 F CB -0.488 38.658 39.000 0.244 0.000 0.991 246 F HN 0.217 nan 8.300 nan 0.000 0.474 247 L N 0.657 121.866 121.223 -0.024 0.000 2.012 247 L HA -0.247 4.095 4.340 0.003 0.000 0.210 247 L C 2.528 179.184 176.870 -0.356 0.000 1.073 247 L CA 2.401 57.033 54.840 -0.346 0.000 0.748 247 L CB -0.793 41.064 42.059 -0.336 0.000 0.891 247 L HN 0.426 nan 8.230 nan 0.000 0.431 248 E N -0.498 119.588 120.200 -0.190 0.000 2.110 248 E HA -0.266 4.086 4.350 0.003 0.000 0.193 248 E C 2.104 178.399 176.600 -0.510 0.000 0.988 248 E CA 0.882 57.090 56.400 -0.320 0.000 0.804 248 E CB -0.312 29.106 29.700 -0.470 0.000 0.745 248 E HN 0.491 nan 8.360 nan 0.000 0.458 249 R N 0.184 120.376 120.500 -0.514 0.000 2.092 249 R HA -0.055 4.286 4.340 0.003 0.000 0.231 249 R C 2.526 178.171 176.300 -1.092 0.000 1.119 249 R CA 1.093 56.837 56.100 -0.593 0.000 0.970 249 R CB -0.413 29.696 30.300 -0.319 0.000 0.864 249 R HN 0.218 nan 8.270 nan 0.000 0.440 250 L N 0.777 121.216 121.223 -1.307 0.000 1.994 250 L HA -0.140 4.202 4.340 0.003 0.000 0.208 250 L C 2.090 178.499 176.870 -0.768 0.000 1.071 250 L CA 1.635 55.600 54.840 -1.458 0.000 0.745 250 L CB -0.431 40.977 42.059 -1.085 0.000 0.892 250 L HN -0.131 nan 8.230 nan 0.000 0.431 251 V N 0.335 119.936 119.914 -0.521 0.000 2.343 251 V HA -0.295 3.827 4.120 0.003 0.000 0.247 251 V C 2.818 178.771 176.094 -0.235 0.000 1.051 251 V CA 1.663 63.779 62.300 -0.306 0.000 1.036 251 V CB -1.418 30.270 31.823 -0.225 0.000 0.654 251 V HN 0.636 nan 8.190 nan 0.000 0.451 252 A N -1.135 121.532 122.820 -0.256 0.000 1.930 252 A HA -0.265 4.056 4.320 0.003 0.000 0.217 252 A C 2.248 179.731 177.584 -0.168 0.000 1.175 252 A CA 1.802 53.740 52.037 -0.165 0.000 0.627 252 A CB -0.836 18.041 19.000 -0.205 0.000 0.815 252 A HN 0.707 nan 8.150 nan 0.000 0.443 253 H N -0.099 118.742 119.070 -0.380 0.000 2.357 253 H HA -0.051 4.507 4.556 0.003 0.000 0.301 253 H C 2.271 177.517 175.328 -0.137 0.000 1.082 253 H CA 1.531 57.408 56.048 -0.285 0.000 1.342 253 H CB -0.051 29.419 29.762 -0.488 0.000 1.389 253 H HN 0.424 nan 8.280 nan 0.000 0.511 254 A N 1.253 123.955 122.820 -0.198 0.000 1.898 254 A HA -0.091 4.231 4.320 0.003 0.000 0.216 254 A C 2.692 180.251 177.584 -0.041 0.000 1.181 254 A CA 1.274 53.248 52.037 -0.106 0.000 0.620 254 A CB -0.718 18.232 19.000 -0.083 0.000 0.819 254 A HN 0.435 nan 8.150 nan 0.000 0.442 255 I N -0.185 120.354 120.570 -0.052 0.000 2.226 255 I HA -0.289 3.882 4.170 0.003 0.000 0.245 255 I C 2.188 178.300 176.117 -0.008 0.000 1.100 255 I CA 1.737 63.037 61.300 -0.000 0.000 1.374 255 I CB -0.540 37.465 38.000 0.008 0.000 1.057 255 I HN 0.425 nan 8.210 nan 0.000 0.413 256 N N -0.374 118.299 118.700 -0.045 0.000 2.244 256 N HA -0.226 4.516 4.740 0.003 0.000 0.183 256 N C 1.877 177.378 175.510 -0.015 0.000 1.016 256 N CA 0.707 53.737 53.050 -0.033 0.000 0.866 256 N CB -0.129 38.334 38.487 -0.041 0.000 0.980 256 N HN 0.280 nan 8.380 nan 0.000 0.430 257 Y N 1.496 121.677 120.300 -0.199 0.000 2.181 257 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 257 Y C 2.015 177.896 175.900 -0.031 0.000 1.146 257 Y CA 0.956 58.960 58.100 -0.161 0.000 1.164 257 Y CB -0.491 37.816 38.460 -0.254 0.000 0.982 257 Y HN -0.173 nan 8.280 nan 0.000 0.515 258 V N 0.792 120.659 119.914 -0.077 0.000 2.343 258 V HA -0.304 3.818 4.120 0.003 0.000 0.247 258 V C 2.390 178.434 176.094 -0.084 0.000 1.051 258 V CA 2.263 64.502 62.300 -0.103 0.000 1.036 258 V CB -0.568 31.250 31.823 -0.008 0.000 0.654 258 V HN 0.336 nan 8.190 nan 0.000 0.451 259 R N -0.086 120.389 120.500 -0.042 0.000 2.096 259 R HA -0.156 4.186 4.340 0.003 0.000 0.235 259 R C 2.262 178.536 176.300 -0.044 0.000 1.127 259 R CA 1.696 57.779 56.100 -0.027 0.000 0.968 259 R CB -0.227 30.068 30.300 -0.008 0.000 0.861 259 R HN 0.652 nan 8.270 nan 0.000 0.440 260 E N -0.827 119.341 120.200 -0.053 0.000 2.060 260 E HA -0.132 4.220 4.350 0.003 0.000 0.189 260 E C 1.939 178.505 176.600 -0.058 0.000 0.974 260 E CA 0.680 57.059 56.400 -0.034 0.000 0.808 260 E CB -0.084 29.623 29.700 0.011 0.000 0.768 260 E HN 0.415 nan 8.360 nan 0.000 0.453 261 H N 0.405 119.300 119.070 -0.291 0.000 2.497 261 H HA 0.133 4.691 4.556 0.003 0.000 0.282 261 H C 0.280 175.463 175.328 -0.242 0.000 1.003 261 H CA 0.756 56.600 56.048 -0.340 0.000 1.307 261 H CB 0.478 29.784 29.762 -0.759 0.000 1.437 261 H HN 0.029 nan 8.280 nan 0.000 0.544 262 N N 0.253 118.837 118.700 -0.194 0.000 2.467 262 N HA 0.192 4.934 4.740 0.003 0.000 0.278 262 N C 0.924 176.370 175.510 -0.107 0.000 1.306 262 N CA 0.200 53.152 53.050 -0.164 0.000 0.905 262 N CB 1.071 39.500 38.487 -0.097 0.000 1.236 262 N HN 0.198 nan 8.380 nan 0.000 0.509 263 A N 0.826 123.584 122.820 -0.103 0.000 1.933 263 A HA -0.214 4.108 4.320 0.003 0.000 0.218 263 A C 2.132 179.681 177.584 -0.057 0.000 1.175 263 A CA 1.346 53.345 52.037 -0.063 0.000 0.628 263 A CB -0.241 18.724 19.000 -0.057 0.000 0.814 263 A HN 0.347 nan 8.150 nan 0.000 0.444 264 K N -0.405 119.948 120.400 -0.078 0.000 2.026 264 K HA -0.223 4.098 4.320 0.003 0.000 0.208 264 K C 1.832 178.397 176.600 -0.059 0.000 1.048 264 K CA 1.854 58.101 56.287 -0.067 0.000 0.929 264 K CB -0.150 32.301 32.500 -0.081 0.000 0.713 264 K HN 0.367 nan 8.250 nan 0.000 0.439 265 E N 0.677 120.836 120.200 -0.069 0.000 2.077 265 E HA -0.153 4.198 4.350 0.003 0.000 0.193 265 E C 1.840 178.419 176.600 -0.036 0.000 0.989 265 E CA 0.750 57.114 56.400 -0.059 0.000 0.800 265 E CB -0.193 29.466 29.700 -0.068 0.000 0.746 265 E HN 0.159 nan 8.360 nan 0.000 0.452 266 L N 1.185 122.399 121.223 -0.016 0.000 2.046 266 L HA -0.168 4.174 4.340 0.003 0.000 0.208 266 L C 1.942 178.838 176.870 0.042 0.000 1.077 266 L CA 1.767 56.632 54.840 0.041 0.000 0.747 266 L CB -0.912 41.182 42.059 0.058 0.000 0.896 266 L HN 0.148 nan 8.230 nan 0.000 0.432 267 D N -0.442 119.960 120.400 0.004 0.000 2.117 267 D HA -0.172 4.469 4.640 0.003 0.000 0.198 267 D C 2.330 178.625 176.300 -0.008 0.000 0.982 267 D CA 1.078 55.076 54.000 -0.004 0.000 0.828 267 D CB 0.027 40.815 40.800 -0.020 0.000 0.967 267 D HN 0.344 nan 8.370 nan 0.000 0.464 268 I N 0.080 120.637 120.570 -0.022 0.000 2.286 268 I HA -0.222 3.950 4.170 0.003 0.000 0.248 268 I C 1.988 178.091 176.117 -0.023 0.000 1.115 268 I CA 0.640 61.920 61.300 -0.033 0.000 1.392 268 I CB -0.017 37.953 38.000 -0.051 0.000 1.065 268 I HN 0.039 nan 8.210 nan 0.000 0.418 269 L N 0.461 121.678 121.223 -0.010 0.000 2.599 269 L HA 0.066 4.408 4.340 0.003 0.000 0.230 269 L C 0.237 177.140 176.870 0.055 0.000 1.141 269 L CA 0.042 54.880 54.840 -0.003 0.000 0.877 269 L CB -0.476 41.561 42.059 -0.036 0.000 1.009 269 L HN 0.309 nan 8.230 nan 0.000 0.447 270 N N 0.378 119.110 118.700 0.053 0.000 2.714 270 N HA -0.262 4.480 4.740 0.003 0.000 0.252 270 N C -0.638 174.948 175.510 0.128 0.000 1.014 270 N CA 0.992 54.076 53.050 0.056 0.000 0.735 270 N CB -1.204 37.301 38.487 0.030 0.000 0.924 270 N HN 0.221 nan 8.380 nan 0.000 0.540 271 F N 0.643 120.564 119.950 -0.049 0.000 2.540 271 F HA 0.330 4.859 4.527 0.003 0.000 0.317 271 F C -0.203 175.570 175.800 -0.044 0.000 1.104 271 F CA -0.880 57.090 58.000 -0.050 0.000 0.913 271 F CB 1.314 40.279 39.000 -0.059 0.000 1.170 271 F HN -0.083 nan 8.300 nan 0.000 0.450 272 E N 6.579 126.386 120.200 -0.655 0.000 2.063 272 E HA 0.220 4.572 4.350 0.003 0.000 0.265 272 E C -1.297 174.945 176.600 -0.597 0.000 0.919 272 E CA -0.953 55.183 56.400 -0.440 0.000 0.756 272 E CB 1.964 31.474 29.700 -0.317 0.000 1.120 272 E HN 0.399 nan 8.360 nan 0.000 0.414 273 L N 3.361 124.455 121.223 -0.216 0.000 2.315 273 L HA 0.132 4.474 4.340 0.003 0.000 0.283 273 L C -0.224 176.621 176.870 -0.041 0.000 1.089 273 L CA -0.211 54.620 54.840 -0.014 0.000 0.833 273 L CB 0.212 42.387 42.059 0.192 0.000 1.170 273 L HN 0.286 nan 8.230 nan 0.000 0.442 274 E N 3.162 123.339 120.200 -0.038 0.000 2.398 274 E HA 0.091 4.442 4.350 0.003 0.000 0.263 274 E C -0.377 176.227 176.600 0.007 0.000 1.046 274 E CA 0.070 56.454 56.400 -0.027 0.000 0.908 274 E CB 0.314 30.002 29.700 -0.020 0.000 0.963 274 E HN 0.563 nan 8.360 nan 0.000 0.431 275 E N 3.217 123.416 120.200 -0.002 0.000 2.290 275 E HA 0.098 4.450 4.350 0.003 0.000 0.277 275 E C -2.154 174.461 176.600 0.025 0.000 1.035 275 E CA -2.062 54.343 56.400 0.008 0.000 0.873 275 E CB 0.440 30.140 29.700 0.001 0.000 1.029 275 E HN 0.163 nan 8.360 nan 0.000 0.419 276 P HA 0.005 nan 4.420 nan 0.000 0.266 276 P C -1.326 176.025 177.300 0.085 0.000 1.195 276 P CA 0.157 63.312 63.100 0.093 0.000 0.768 276 P CB 0.479 32.227 31.700 0.080 0.000 0.838 277 K N 2.917 123.408 120.400 0.151 0.000 2.464 277 K HA 0.400 4.722 4.320 0.003 0.000 0.252 277 K C -0.634 176.024 176.600 0.097 0.000 1.000 277 K CA -0.036 56.309 56.287 0.097 0.000 0.951 277 K CB 0.294 32.847 32.500 0.088 0.000 1.183 277 K HN 0.361 nan 8.250 nan 0.000 0.445 278 L N 4.500 125.697 121.223 -0.043 0.000 2.334 278 L HA 0.556 4.898 4.340 0.003 0.000 0.277 278 L C -1.478 175.341 176.870 -0.085 0.000 1.075 278 L CA -1.852 52.883 54.840 -0.175 0.000 0.804 278 L CB 0.850 42.749 42.059 -0.267 0.000 1.174 278 L HN 0.493 nan 8.230 nan 0.000 0.438 279 P HA 0.316 nan 4.420 nan 0.000 0.284 279 P C -0.774 176.545 177.300 0.031 0.000 1.258 279 P CA -0.488 62.528 63.100 -0.140 0.000 0.824 279 P CB 0.770 32.416 31.700 -0.091 0.000 1.038 280 F N 1.153 121.133 119.950 0.050 0.000 2.496 280 F HA 0.159 4.688 4.527 0.004 0.000 0.344 280 F C -1.443 174.432 175.800 0.126 0.000 1.155 280 F CA -1.953 56.087 58.000 0.067 0.000 1.302 280 F CB -0.174 38.844 39.000 0.031 0.000 1.159 280 F HN 0.129 nan 8.300 nan 0.000 0.595 281 P HA 0.117 nan 4.420 nan 0.000 0.268 281 P C -1.047 176.441 177.300 0.313 0.000 1.205 281 P CA -0.077 63.170 63.100 0.246 0.000 0.771 281 P CB 0.609 32.422 31.700 0.190 0.000 0.858 282 R N 1.739 122.358 120.500 0.198 0.000 2.338 282 R HA 0.575 4.917 4.340 0.003 0.000 0.317 282 R C -1.151 175.314 176.300 0.275 0.000 0.968 282 R CA -0.597 55.577 56.100 0.123 0.000 0.849 282 R CB 1.062 31.205 30.300 -0.262 0.000 1.128 282 R HN 0.180 nan 8.270 nan 0.000 0.448 283 V N 3.111 123.278 119.914 0.420 0.000 2.443 283 V HA 0.327 4.448 4.120 0.003 0.000 0.293 283 V C -0.121 176.236 176.094 0.438 0.000 1.021 283 V CA -0.899 61.629 62.300 0.379 0.000 0.848 283 V CB 1.649 33.652 31.823 0.300 0.000 0.998 283 V HN 0.977 nan 8.190 nan 0.000 0.424 284 S N 3.988 119.871 115.700 0.306 0.000 2.584 284 S HA 0.138 4.609 4.470 0.003 0.000 0.270 284 S C 0.959 175.572 174.600 0.022 0.000 1.346 284 S CA 0.102 58.325 58.200 0.038 0.000 1.018 284 S CB 0.489 63.627 63.200 -0.103 0.000 0.899 284 S HN 0.769 nan 8.310 nan 0.000 0.542 285 Y N 1.510 121.665 120.300 -0.240 0.000 2.181 285 Y HA -0.161 4.391 4.550 0.003 0.000 0.288 285 Y C 1.620 177.431 175.900 -0.148 0.000 1.146 285 Y CA 2.315 60.227 58.100 -0.314 0.000 1.164 285 Y CB -0.541 37.603 38.460 -0.526 0.000 0.982 285 Y HN 0.729 nan 8.280 nan 0.000 0.515 286 D N 0.407 120.879 120.400 0.119 0.000 2.092 286 D HA -0.199 4.443 4.640 0.003 0.000 0.193 286 D C 2.034 178.319 176.300 -0.024 0.000 0.994 286 D CA 1.787 55.867 54.000 0.132 0.000 0.828 286 D CB -0.375 40.547 40.800 0.203 0.000 0.963 286 D HN 0.203 nan 8.370 nan 0.000 0.450 287 K N 1.069 121.456 120.400 -0.022 0.000 2.147 287 K HA -0.010 4.312 4.320 0.003 0.000 0.205 287 K C 1.728 178.263 176.600 -0.110 0.000 1.049 287 K CA 1.437 57.699 56.287 -0.042 0.000 0.936 287 K CB -0.518 31.986 32.500 0.006 0.000 0.722 287 K HN 0.046 nan 8.250 nan 0.000 0.446 288 A N 0.244 122.980 122.820 -0.138 0.000 1.898 288 A HA -0.059 4.263 4.320 0.003 0.000 0.216 288 A C 2.019 179.456 177.584 -0.246 0.000 1.181 288 A CA 1.372 53.300 52.037 -0.182 0.000 0.620 288 A CB -0.584 18.323 19.000 -0.155 0.000 0.819 288 A HN 0.281 nan 8.150 nan 0.000 0.442 289 L N -0.070 120.959 121.223 -0.324 0.000 2.131 289 L HA -0.137 4.205 4.340 0.003 0.000 0.210 289 L C 2.412 179.183 176.870 -0.164 0.000 1.092 289 L CA 2.131 56.800 54.840 -0.285 0.000 0.759 289 L CB -0.567 41.283 42.059 -0.348 0.000 0.903 289 L HN 0.630 nan 8.230 nan 0.000 0.435 290 E N -0.126 119.992 120.200 -0.136 0.000 2.072 290 E HA -0.203 4.148 4.350 0.003 0.000 0.191 290 E C 2.342 178.855 176.600 -0.144 0.000 0.985 290 E CA 1.153 57.492 56.400 -0.102 0.000 0.801 290 E CB -0.058 29.598 29.700 -0.074 0.000 0.750 290 E HN 0.485 nan 8.360 nan 0.000 0.452 291 I N 1.001 121.440 120.570 -0.219 0.000 2.179 291 I HA -0.293 3.879 4.170 0.003 0.000 0.242 291 I C 2.485 178.440 176.117 -0.270 0.000 1.088 291 I CA 0.888 61.978 61.300 -0.350 0.000 1.357 291 I CB -0.187 37.443 38.000 -0.617 0.000 1.051 291 I HN 0.199 nan 8.210 nan 0.000 0.409 292 L N 0.320 121.416 121.223 -0.212 0.000 2.083 292 L HA -0.126 4.216 4.340 0.003 0.000 0.209 292 L C 2.670 179.481 176.870 -0.098 0.000 1.083 292 L CA 1.430 56.185 54.840 -0.141 0.000 0.752 292 L CB -1.065 40.920 42.059 -0.124 0.000 0.899 292 L HN 0.324 nan 8.230 nan 0.000 0.433 293 G N -0.362 108.381 108.800 -0.094 0.000 2.418 293 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 293 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 293 G C 1.080 175.950 174.900 -0.049 0.000 1.158 293 G CA 0.838 45.902 45.100 -0.060 0.000 0.771 293 G HN 0.299 nan 8.290 nan 0.000 0.545 294 D N 0.140 120.504 120.400 -0.061 0.000 2.350 294 D HA 0.011 4.653 4.640 0.003 0.000 0.216 294 D C 2.148 178.431 176.300 -0.027 0.000 0.968 294 D CA 0.364 54.340 54.000 -0.040 0.000 0.894 294 D CB 0.052 40.828 40.800 -0.041 0.000 0.909 294 D HN 0.325 nan 8.370 nan 0.000 0.520 295 L N -1.200 120.000 121.223 -0.039 0.000 2.607 295 L HA 0.277 4.619 4.340 0.003 0.000 0.228 295 L C 1.575 178.436 176.870 -0.016 0.000 1.123 295 L CA 0.213 55.041 54.840 -0.019 0.000 0.890 295 L CB 0.317 42.362 42.059 -0.023 0.000 1.103 295 L HN 0.090 nan 8.230 nan 0.000 0.468 296 G N -0.262 108.526 108.800 -0.020 0.000 2.217 296 G HA2 -0.245 3.717 3.960 0.003 0.000 0.246 296 G HA3 -0.245 3.717 3.960 0.003 0.000 0.246 296 G C 0.434 175.324 174.900 -0.016 0.000 0.990 296 G CA -0.324 44.767 45.100 -0.014 0.000 0.627 296 G HN 0.120 nan 8.290 nan 0.000 0.522 297 K N 1.861 122.246 120.400 -0.025 0.000 2.273 297 K HA 0.342 4.664 4.320 0.003 0.000 0.287 297 K C -0.359 176.222 176.600 -0.033 0.000 1.089 297 K CA -0.126 56.146 56.287 -0.025 0.000 0.909 297 K CB 0.487 32.970 32.500 -0.028 0.000 1.123 297 K HN 0.337 nan 8.250 nan 0.000 0.473 298 E N 4.591 124.778 120.200 -0.021 0.000 2.081 298 E HA 0.236 4.588 4.350 0.003 0.000 0.276 298 E C -0.310 176.282 176.600 -0.012 0.000 0.950 298 E CA -0.731 55.658 56.400 -0.018 0.000 0.776 298 E CB 1.073 30.769 29.700 -0.006 0.000 1.094 298 E HN 0.403 nan 8.360 nan 0.000 0.402 299 I N 4.883 125.438 120.570 -0.025 0.000 2.362 299 I HA 0.231 4.403 4.170 0.003 0.000 0.289 299 I C -2.224 173.903 176.117 0.016 0.000 0.994 299 I CA -2.078 59.212 61.300 -0.016 0.000 1.158 299 I CB 1.455 39.421 38.000 -0.057 0.000 1.315 299 I HN 0.130 nan 8.210 nan 0.000 0.451 300 P HA -0.053 nan 4.420 nan 0.000 0.268 300 P C -0.938 176.467 177.300 0.175 0.000 1.204 300 P CA -0.271 62.896 63.100 0.111 0.000 0.768 300 P CB 0.326 32.083 31.700 0.095 0.000 0.842 301 W N 3.289 124.636 121.300 0.079 0.000 2.347 301 W HA 0.306 4.967 4.660 0.003 0.000 0.333 301 W C 1.222 177.836 176.519 0.160 0.000 1.383 301 W CA 2.164 59.608 57.345 0.165 0.000 1.283 301 W CB 0.058 29.590 29.460 0.121 0.000 1.253 301 W HN 0.759 nan 8.180 nan 0.000 0.563 302 G N 2.974 111.670 108.800 -0.174 0.000 2.428 302 G HA2 -0.233 3.728 3.960 0.003 0.000 0.199 302 G HA3 -0.233 3.728 3.960 0.003 0.000 0.199 302 G C 0.009 174.833 174.900 -0.127 0.000 1.005 302 G CA -0.028 44.967 45.100 -0.176 0.000 0.671 302 G HN 0.598 nan 8.290 nan 0.000 0.485 303 E N 1.221 121.421 120.200 0.000 0.000 2.239 303 E HA 0.590 4.942 4.350 0.003 0.000 0.261 303 E C -1.158 175.496 176.600 0.090 0.000 1.016 303 E CA -0.897 55.517 56.400 0.024 0.000 0.882 303 E CB 1.181 30.903 29.700 0.037 0.000 1.190 303 E HN 0.122 nan 8.360 nan 0.000 0.415 304 D N 0.874 121.318 120.400 0.073 0.000 2.382 304 D HA 0.140 4.782 4.640 0.003 0.000 0.240 304 D C 0.154 176.527 176.300 0.121 0.000 1.146 304 D CA 0.143 54.216 54.000 0.123 0.000 0.897 304 D CB 0.685 41.524 40.800 0.064 0.000 1.197 304 D HN 0.338 nan 8.370 nan 0.000 0.432 305 I N 2.117 122.783 120.570 0.160 0.000 2.396 305 I HA -0.006 4.166 4.170 0.003 0.000 0.289 305 I C 0.879 177.045 176.117 0.082 0.000 1.056 305 I CA -0.646 60.707 61.300 0.089 0.000 1.365 305 I CB 0.573 38.629 38.000 0.094 0.000 1.407 305 I HN 0.319 nan 8.210 nan 0.000 0.509 306 D N 3.575 124.006 120.400 0.052 0.000 2.440 306 D HA 0.093 4.735 4.640 0.003 0.000 0.269 306 D C 1.048 177.380 176.300 0.054 0.000 1.249 306 D CA -0.503 53.526 54.000 0.050 0.000 1.055 306 D CB 0.153 40.974 40.800 0.034 0.000 1.104 306 D HN 0.423 nan 8.370 nan 0.000 0.561 307 T N -0.857 113.728 114.554 0.051 0.000 2.665 307 T HA -0.231 4.121 4.350 0.003 0.000 0.268 307 T C 1.523 176.247 174.700 0.041 0.000 1.035 307 T CA 1.976 64.106 62.100 0.051 0.000 1.151 307 T CB -0.370 68.524 68.868 0.043 0.000 0.862 307 T HN 0.633 nan 8.240 nan 0.000 0.438 308 E N 0.459 120.676 120.200 0.030 0.000 2.110 308 E HA -0.102 4.250 4.350 0.003 0.000 0.193 308 E C 2.473 179.089 176.600 0.026 0.000 0.988 308 E CA 1.086 57.500 56.400 0.023 0.000 0.804 308 E CB -0.459 29.249 29.700 0.014 0.000 0.745 308 E HN 0.523 nan 8.360 nan 0.000 0.458 309 G N 0.897 109.712 108.800 0.026 0.000 2.421 309 G HA2 -0.293 3.669 3.960 0.003 0.000 0.216 309 G HA3 -0.293 3.669 3.960 0.003 0.000 0.216 309 G C 1.335 176.264 174.900 0.049 0.000 1.171 309 G CA 0.888 46.001 45.100 0.021 0.000 0.775 309 G HN 0.316 nan 8.290 nan 0.000 0.543 310 E N -0.165 120.079 120.200 0.073 0.000 2.085 310 E HA -0.156 4.196 4.350 0.003 0.000 0.194 310 E C 2.514 179.178 176.600 0.106 0.000 0.994 310 E CA 0.790 57.255 56.400 0.109 0.000 0.801 310 E CB -0.134 29.625 29.700 0.100 0.000 0.743 310 E HN 0.383 nan 8.360 nan 0.000 0.453 311 R N 0.888 121.431 120.500 0.071 0.000 2.073 311 R HA -0.146 4.196 4.340 0.003 0.000 0.234 311 R C 2.387 178.724 176.300 0.060 0.000 1.134 311 R CA 1.100 57.235 56.100 0.059 0.000 0.952 311 R CB -0.205 30.117 30.300 0.037 0.000 0.850 311 R HN 0.147 nan 8.270 nan 0.000 0.433 312 L N 0.566 121.818 121.223 0.049 0.000 2.046 312 L HA -0.197 4.144 4.340 0.003 0.000 0.208 312 L C 2.461 179.369 176.870 0.064 0.000 1.077 312 L CA 1.136 56.003 54.840 0.044 0.000 0.747 312 L CB -0.327 41.742 42.059 0.017 0.000 0.896 312 L HN 0.280 nan 8.230 nan 0.000 0.432 313 L N -0.726 120.532 121.223 0.059 0.000 2.027 313 L HA -0.127 4.215 4.340 0.003 0.000 0.206 313 L C 2.674 179.584 176.870 0.067 0.000 1.074 313 L CA 1.404 56.273 54.840 0.049 0.000 0.745 313 L CB -1.111 41.006 42.059 0.097 0.000 0.898 313 L HN 0.309 nan 8.230 nan 0.000 0.433 314 G N -0.174 108.718 108.800 0.154 0.000 2.442 314 G HA2 -0.323 3.639 3.960 0.003 0.000 0.219 314 G HA3 -0.323 3.639 3.960 0.003 0.000 0.219 314 G C 1.685 176.632 174.900 0.079 0.000 1.141 314 G CA 1.019 46.224 45.100 0.176 0.000 0.763 314 G HN 0.300 nan 8.290 nan 0.000 0.554 315 K N -0.880 119.562 120.400 0.070 0.000 2.103 315 K HA -0.066 4.256 4.320 0.003 0.000 0.204 315 K C 2.134 178.752 176.600 0.030 0.000 1.052 315 K CA 0.783 57.095 56.287 0.042 0.000 0.945 315 K CB -0.340 32.186 32.500 0.044 0.000 0.722 315 K HN 0.349 nan 8.250 nan 0.000 0.443 316 Y N 0.793 121.052 120.300 -0.068 0.000 2.145 316 Y HA -0.228 4.323 4.550 0.003 0.000 0.286 316 Y C 1.961 177.787 175.900 -0.123 0.000 1.145 316 Y CA 1.712 59.758 58.100 -0.090 0.000 1.148 316 Y CB 0.033 38.432 38.460 -0.101 0.000 0.981 316 Y HN 0.042 nan 8.280 nan 0.000 0.507 317 M N -0.805 118.772 119.600 -0.040 0.000 2.213 317 M HA -0.182 4.300 4.480 0.003 0.000 0.263 317 M C 2.169 178.385 176.300 -0.139 0.000 1.062 317 M CA 1.468 56.669 55.300 -0.165 0.000 1.105 317 M CB -1.066 31.308 32.600 -0.376 0.000 1.385 317 M HN 0.518 nan 8.290 nan 0.000 0.417 318 M N 0.773 120.317 119.600 -0.094 0.000 2.156 318 M HA -0.077 4.405 4.480 0.003 0.000 0.264 318 M C 1.766 178.001 176.300 -0.107 0.000 1.067 318 M CA 1.831 57.089 55.300 -0.071 0.000 1.131 318 M CB -0.385 32.196 32.600 -0.032 0.000 1.368 318 M HN 0.235 nan 8.290 nan 0.000 0.416 319 E N -0.426 119.685 120.200 -0.148 0.000 2.106 319 E HA -0.119 4.233 4.350 0.003 0.000 0.192 319 E C 1.651 178.120 176.600 -0.219 0.000 0.984 319 E CA 1.240 57.538 56.400 -0.170 0.000 0.806 319 E CB -0.212 29.380 29.700 -0.181 0.000 0.750 319 E HN 0.635 nan 8.360 nan 0.000 0.458 320 N N -0.075 118.426 118.700 -0.331 0.000 2.405 320 N HA -0.026 4.716 4.740 0.003 0.000 0.175 320 N C 0.942 176.343 175.510 -0.181 0.000 1.051 320 N CA 0.615 53.473 53.050 -0.319 0.000 0.899 320 N CB 0.514 38.661 38.487 -0.567 0.000 1.000 320 N HN 0.097 nan 8.380 nan 0.000 0.451 321 E N 0.180 120.293 120.200 -0.146 0.000 2.641 321 E HA 0.052 4.403 4.350 0.003 0.000 0.224 321 E C -0.398 176.169 176.600 -0.054 0.000 0.951 321 E CA -0.152 56.202 56.400 -0.077 0.000 1.102 321 E CB 0.189 29.858 29.700 -0.053 0.000 1.091 321 E HN 0.248 nan 8.360 nan 0.000 0.507 322 N N 1.099 119.758 118.700 -0.068 0.000 2.725 322 N HA -0.221 4.521 4.740 0.003 0.000 0.251 322 N C -0.850 174.641 175.510 -0.031 0.000 1.031 322 N CA 0.371 53.393 53.050 -0.048 0.000 0.720 322 N CB -0.453 38.010 38.487 -0.039 0.000 0.930 322 N HN 0.132 nan 8.380 nan 0.000 0.543 323 A N 0.998 123.797 122.820 -0.034 0.000 2.328 323 A HA 0.477 4.798 4.320 0.003 0.000 0.318 323 A C -1.283 176.291 177.584 -0.016 0.000 1.347 323 A CA -1.189 50.833 52.037 -0.025 0.000 0.842 323 A CB 1.097 20.094 19.000 -0.005 0.000 1.148 323 A HN 0.289 nan 8.150 nan 0.000 0.499 324 P HA 0.067 nan 4.420 nan 0.000 0.231 324 P C -0.111 177.169 177.300 -0.033 0.000 1.168 324 P CA 0.634 63.756 63.100 0.036 0.000 0.779 324 P CB 0.269 32.029 31.700 0.101 0.000 0.844 325 L N 0.357 121.387 121.223 -0.322 0.000 2.385 325 L HA 0.497 4.838 4.340 0.003 0.000 0.273 325 L C -0.573 175.973 176.870 -0.541 0.000 0.990 325 L CA -1.195 53.217 54.840 -0.713 0.000 0.821 325 L CB 1.853 42.940 42.059 -1.620 0.000 1.279 325 L HN -0.019 nan 8.230 nan 0.000 0.412 326 Y N 1.114 121.125 120.300 -0.483 0.000 2.624 326 Y HA 0.685 5.237 4.550 0.003 0.000 0.334 326 Y C -1.856 173.930 175.900 -0.189 0.000 1.155 326 Y CA -1.549 56.423 58.100 -0.212 0.000 1.046 326 Y CB 1.058 39.492 38.460 -0.043 0.000 1.316 326 Y HN 0.239 nan 8.280 nan 0.000 0.457 327 F N 2.377 122.326 119.950 -0.002 0.000 2.425 327 F HA 0.679 5.208 4.527 0.002 0.000 0.331 327 F C -0.471 175.417 175.800 0.146 0.000 1.085 327 F CA -0.824 57.164 58.000 -0.020 0.000 1.028 327 F CB 1.713 40.701 39.000 -0.019 0.000 1.177 327 F HN 0.367 nan 8.300 nan 0.000 0.487 328 L N 4.004 125.484 121.223 0.430 0.000 2.333 328 L HA 0.509 4.850 4.340 0.003 0.000 0.280 328 L C -0.912 176.333 176.870 0.624 0.000 1.004 328 L CA -0.784 54.320 54.840 0.441 0.000 0.820 328 L CB 1.404 43.655 42.059 0.320 0.000 1.247 328 L HN 0.728 nan 8.230 nan 0.000 0.416 329 Y N 0.486 120.915 120.300 0.215 0.000 2.829 329 Y HA 0.450 5.002 4.550 0.003 0.000 0.322 329 Y C -0.553 175.431 175.900 0.140 0.000 1.357 329 Y CA -1.329 56.952 58.100 0.300 0.000 1.081 329 Y CB 1.289 39.933 38.460 0.307 0.000 1.339 329 Y HN 0.508 nan 8.280 nan 0.000 0.469 330 Q N 0.317 120.146 119.800 0.048 0.000 2.460 330 Q HA -0.235 4.107 4.340 0.003 0.000 0.311 330 Q C -1.675 174.276 176.000 -0.082 0.000 1.396 330 Q CA 0.518 56.257 55.803 -0.107 0.000 0.838 330 Q CB -1.716 26.722 28.738 -0.501 0.000 1.140 330 Q HN 0.557 nan 8.270 nan 0.000 0.415 331 Y N -0.205 120.051 120.300 -0.073 0.000 2.314 331 Y HA 0.246 4.798 4.550 0.003 0.000 0.334 331 Y C -1.661 174.005 175.900 -0.390 0.000 1.266 331 Y CA -2.026 55.876 58.100 -0.329 0.000 1.391 331 Y CB 0.404 38.725 38.460 -0.232 0.000 1.306 331 Y HN 0.094 nan 8.280 nan 0.000 0.558 332 P HA 0.036 nan 4.420 nan 0.000 0.268 332 P C 0.120 177.325 177.300 -0.159 0.000 1.204 332 P CA 0.440 63.296 63.100 -0.405 0.000 0.768 332 P CB 0.837 32.013 31.700 -0.874 0.000 0.842 333 S N 2.262 117.947 115.700 -0.024 0.000 2.399 333 S HA -0.198 4.274 4.470 0.003 0.000 0.231 333 S C 1.503 176.066 174.600 -0.061 0.000 1.022 333 S CA 1.457 59.644 58.200 -0.023 0.000 0.983 333 S CB -0.614 62.601 63.200 0.024 0.000 0.803 333 S HN 0.678 nan 8.310 nan 0.000 0.480 334 E N 1.338 121.508 120.200 -0.049 0.000 2.268 334 E HA 0.037 4.389 4.350 0.003 0.000 0.195 334 E C 1.674 178.218 176.600 -0.094 0.000 0.995 334 E CA 0.922 57.292 56.400 -0.050 0.000 0.836 334 E CB -0.189 29.509 29.700 -0.003 0.000 0.763 334 E HN 0.482 nan 8.360 nan 0.000 0.491 335 A N 0.581 123.314 122.820 -0.146 0.000 2.238 335 A HA 0.100 4.421 4.320 0.003 0.000 0.210 335 A C 0.691 178.159 177.584 -0.193 0.000 1.179 335 A CA 0.021 51.961 52.037 -0.161 0.000 0.827 335 A CB 0.224 19.104 19.000 -0.200 0.000 0.856 335 A HN -0.074 nan 8.150 nan 0.000 0.488 336 K N -0.031 120.244 120.400 -0.208 0.000 2.295 336 K HA 0.506 4.828 4.320 0.003 0.000 0.239 336 K C -3.072 173.331 176.600 -0.327 0.000 0.991 336 K CA -2.513 53.606 56.287 -0.280 0.000 0.845 336 K CB 0.700 33.035 32.500 -0.275 0.000 1.197 336 K HN -0.139 nan 8.250 nan 0.000 0.441 337 P HA -0.021 nan 4.420 nan 0.000 0.269 337 P C 0.638 177.504 177.300 -0.723 0.000 1.217 337 P CA -0.044 62.570 63.100 -0.809 0.000 0.783 337 P CB 0.138 30.902 31.700 -1.561 0.000 0.898 338 F N 0.734 120.386 119.950 -0.496 0.000 2.333 338 F HA -0.128 4.401 4.527 0.003 0.000 0.300 338 F C 1.468 177.113 175.800 -0.258 0.000 1.083 338 F CA 0.654 58.460 58.000 -0.324 0.000 1.395 338 F CB -1.927 36.909 39.000 -0.273 0.000 1.056 338 F HN 0.316 nan 8.300 nan 0.000 0.529 339 Y N -0.201 119.873 120.300 -0.378 0.000 2.490 339 Y HA 0.407 4.958 4.550 0.003 0.000 0.281 339 Y C 0.544 176.381 175.900 -0.104 0.000 1.174 339 Y CA -1.622 56.385 58.100 -0.156 0.000 1.295 339 Y CB -0.989 37.329 38.460 -0.237 0.000 1.062 339 Y HN -0.078 nan 8.280 nan 0.000 0.522 340 I N 2.690 123.156 120.570 -0.173 0.000 2.472 340 I HA 0.127 4.299 4.170 0.003 0.000 0.290 340 I C 0.218 176.310 176.117 -0.043 0.000 1.016 340 I CA -1.033 60.220 61.300 -0.079 0.000 1.348 340 I CB 1.274 39.178 38.000 -0.160 0.000 1.417 340 I HN 0.302 nan 8.210 nan 0.000 0.521 341 M N 5.901 125.488 119.600 -0.021 0.000 2.185 341 M HA 0.202 4.683 4.480 0.003 0.000 0.357 341 M C -0.128 176.151 176.300 -0.036 0.000 1.260 341 M CA -0.205 55.076 55.300 -0.033 0.000 1.124 341 M CB 0.470 33.049 32.600 -0.035 0.000 1.600 341 M HN 0.459 nan 8.290 nan 0.000 0.467 342 K N 3.269 123.659 120.400 -0.016 0.000 2.107 342 K HA 0.181 4.503 4.320 0.003 0.000 0.251 342 K C -1.312 175.306 176.600 0.030 0.000 1.012 342 K CA -0.343 55.969 56.287 0.041 0.000 0.920 342 K CB 0.641 33.170 32.500 0.049 0.000 1.033 342 K HN 0.507 nan 8.250 nan 0.000 0.478 343 Y N 2.136 122.452 120.300 0.028 0.000 2.531 343 Y HA -0.071 4.481 4.550 0.003 0.000 0.347 343 Y C 0.911 176.824 175.900 0.021 0.000 1.024 343 Y CA 0.221 58.340 58.100 0.031 0.000 1.306 343 Y CB 0.410 38.890 38.460 0.032 0.000 1.149 343 Y HN 0.655 nan 8.280 nan 0.000 0.527 344 D N 1.402 121.863 120.400 0.102 0.000 2.158 344 D HA -0.217 4.425 4.640 0.003 0.000 0.197 344 D C 1.074 177.423 176.300 0.082 0.000 0.995 344 D CA 1.506 55.547 54.000 0.068 0.000 0.846 344 D CB 0.094 40.916 40.800 0.037 0.000 0.941 344 D HN 0.552 nan 8.370 nan 0.000 0.456 345 N N -0.055 118.714 118.700 0.116 0.000 2.398 345 N HA -0.017 4.725 4.740 0.003 0.000 0.188 345 N C 0.267 175.818 175.510 0.069 0.000 1.122 345 N CA 0.288 53.389 53.050 0.085 0.000 0.866 345 N CB 0.698 39.236 38.487 0.085 0.000 0.970 345 N HN 0.199 nan 8.380 nan 0.000 0.462 346 K N 0.277 120.736 120.400 0.098 0.000 3.204 346 K HA 0.213 4.535 4.320 0.003 0.000 0.196 346 K C -2.434 174.221 176.600 0.092 0.000 1.229 346 K CA -0.933 55.385 56.287 0.052 0.000 0.820 346 K CB 1.101 33.592 32.500 -0.015 0.000 1.130 346 K HN -0.271 nan 8.250 nan 0.000 0.569 347 P HA -0.259 nan 4.420 nan 0.000 0.219 347 P C 0.869 178.221 177.300 0.086 0.000 1.144 347 P CA 1.188 64.336 63.100 0.080 0.000 0.806 347 P CB 0.212 31.939 31.700 0.044 0.000 0.771 348 E N 0.283 120.533 120.200 0.083 0.000 2.347 348 E HA -0.103 4.248 4.350 0.003 0.000 0.196 348 E C 0.984 177.702 176.600 0.197 0.000 1.008 348 E CA 0.581 57.060 56.400 0.132 0.000 0.852 348 E CB -0.681 29.078 29.700 0.098 0.000 0.783 348 E HN 0.350 nan 8.360 nan 0.000 0.505 349 I N -0.777 119.885 120.570 0.153 0.000 2.750 349 I HA 0.554 4.725 4.170 0.003 0.000 0.308 349 I C -0.021 176.241 176.117 0.241 0.000 1.016 349 I CA -1.315 60.069 61.300 0.141 0.000 1.098 349 I CB 2.023 40.039 38.000 0.027 0.000 1.279 349 I HN 0.044 nan 8.210 nan 0.000 0.454 350 C N 2.271 121.721 119.300 0.251 0.000 2.973 350 C HA 0.601 5.063 4.460 0.003 0.000 0.329 350 C C 0.603 175.803 174.990 0.350 0.000 1.327 350 C CA -1.014 58.167 59.018 0.272 0.000 1.632 350 C CB 1.903 29.698 27.740 0.093 0.000 2.098 350 C HN 0.948 nan 8.230 nan 0.000 0.469 351 R N 0.894 121.489 120.500 0.158 0.000 3.732 351 R HA 0.475 4.817 4.340 0.003 0.000 0.258 351 R C 0.378 176.820 176.300 0.235 0.000 1.661 351 R CA 0.193 56.386 56.100 0.156 0.000 1.424 351 R CB -0.320 29.938 30.300 -0.070 0.000 1.308 351 R HN 0.814 nan 8.270 nan 0.000 0.634 352 A N 1.127 124.096 122.820 0.249 0.000 2.311 352 A HA 0.760 5.082 4.320 0.003 0.000 0.334 352 A C -0.418 177.403 177.584 0.394 0.000 1.139 352 A CA -0.636 51.482 52.037 0.135 0.000 0.830 352 A CB 0.632 19.585 19.000 -0.079 0.000 1.234 352 A HN 0.379 nan 8.150 nan 0.000 0.483 353 F N -1.146 118.956 119.950 0.254 0.000 2.662 353 F HA 0.805 5.334 4.527 0.003 0.000 0.312 353 F C -1.514 174.469 175.800 0.304 0.000 1.113 353 F CA -1.154 57.088 58.000 0.402 0.000 0.951 353 F CB 1.416 40.624 39.000 0.347 0.000 1.344 353 F HN 0.399 nan 8.300 nan 0.000 0.462 354 D N 1.611 122.386 120.400 0.625 0.000 2.879 354 D HA 0.498 5.140 4.640 0.003 0.000 0.236 354 D C -1.803 174.682 176.300 0.310 0.000 1.171 354 D CA -0.281 53.928 54.000 0.349 0.000 0.868 354 D CB 2.647 43.592 40.800 0.242 0.000 1.598 354 D HN 0.713 nan 8.370 nan 0.000 0.497 355 L N 2.080 123.361 121.223 0.097 0.000 2.282 355 L HA 0.452 4.793 4.340 0.003 0.000 0.288 355 L C -0.744 175.951 176.870 -0.291 0.000 1.033 355 L CA -0.214 54.445 54.840 -0.302 0.000 0.807 355 L CB 1.023 42.842 42.059 -0.400 0.000 1.209 355 L HN 0.239 nan 8.230 nan 0.000 0.423 356 E N 4.857 124.766 120.200 -0.486 0.000 2.151 356 E HA 0.227 4.579 4.350 0.003 0.000 0.275 356 E C -1.591 174.872 176.600 -0.229 0.000 0.936 356 E CA -0.400 55.790 56.400 -0.351 0.000 0.777 356 E CB 1.915 31.277 29.700 -0.562 0.000 1.108 356 E HN 0.418 nan 8.360 nan 0.000 0.401 357 Y N 2.884 123.062 120.300 -0.203 0.000 2.338 357 Y HA 0.186 4.738 4.550 0.003 0.000 0.328 357 Y C 0.293 176.147 175.900 -0.077 0.000 0.965 357 Y CA -1.512 56.487 58.100 -0.168 0.000 1.208 357 Y CB 0.409 38.774 38.460 -0.158 0.000 1.132 357 Y HN 0.582 nan 8.280 nan 0.000 0.469 358 R N 3.531 124.170 120.500 0.232 0.000 3.416 358 R HA -0.228 4.113 4.340 0.003 0.000 0.263 358 R C 0.976 177.316 176.300 0.068 0.000 1.053 358 R CA 0.992 57.143 56.100 0.083 0.000 0.705 358 R CB -1.854 28.414 30.300 -0.054 0.000 1.124 358 R HN 1.201 nan 8.270 nan 0.000 0.444 359 G N -1.819 107.055 108.800 0.123 0.000 2.179 359 G HA2 -0.315 3.646 3.960 0.003 0.000 0.260 359 G HA3 -0.315 3.646 3.960 0.003 0.000 0.260 359 G C 0.091 175.039 174.900 0.080 0.000 0.977 359 G CA 0.099 45.271 45.100 0.121 0.000 0.641 359 G HN 0.314 nan 8.290 nan 0.000 0.533 360 V N 0.671 120.618 119.914 0.054 0.000 2.656 360 V HA 0.512 4.634 4.120 0.003 0.000 0.307 360 V C 0.367 176.483 176.094 0.036 0.000 1.051 360 V CA -1.151 61.174 62.300 0.042 0.000 0.893 360 V CB 2.022 33.856 31.823 0.019 0.000 0.999 360 V HN 0.341 nan 8.190 nan 0.000 0.426 361 E N 3.749 123.974 120.200 0.043 0.000 2.299 361 E HA 0.140 4.492 4.350 0.003 0.000 0.272 361 E C 0.459 177.085 176.600 0.043 0.000 1.043 361 E CA -0.003 56.414 56.400 0.029 0.000 0.895 361 E CB 0.901 30.629 29.700 0.046 0.000 1.011 361 E HN 0.762 nan 8.360 nan 0.000 0.432 362 I N 0.952 121.538 120.570 0.026 0.000 4.181 362 I HA 0.308 4.480 4.170 0.003 0.000 0.331 362 I C 0.450 176.596 176.117 0.048 0.000 1.312 362 I CA -0.445 60.883 61.300 0.047 0.000 1.146 362 I CB 0.787 38.824 38.000 0.061 0.000 1.074 362 I HN 0.160 nan 8.210 nan 0.000 0.402 363 S N 0.487 116.212 115.700 0.040 0.000 2.537 363 S HA 0.685 5.157 4.470 0.003 0.000 0.271 363 S C -0.830 173.827 174.600 0.094 0.000 1.148 363 S CA -0.031 58.220 58.200 0.085 0.000 0.868 363 S CB 1.763 65.004 63.200 0.067 0.000 1.115 363 S HN 0.509 nan 8.310 nan 0.000 0.461 364 S N 1.907 117.652 115.700 0.075 0.000 2.564 364 S HA 1.004 5.476 4.470 0.003 0.000 0.274 364 S C 0.005 174.497 174.600 -0.180 0.000 1.124 364 S CA -0.068 58.086 58.200 -0.075 0.000 0.869 364 S CB 1.285 64.420 63.200 -0.108 0.000 1.105 364 S HN 1.705 nan 8.310 nan 0.000 0.472 365 G N -0.305 108.094 108.800 -0.668 0.000 2.435 365 G HA2 0.846 4.808 3.960 0.003 0.000 0.296 365 G HA3 0.846 4.808 3.960 0.003 0.000 0.296 365 G C -0.239 174.121 174.900 -0.900 0.000 1.240 365 G CA 0.056 44.797 45.100 -0.599 0.000 0.872 365 G HN 2.120 nan 8.290 nan 0.000 0.480 366 G N -1.553 107.054 108.800 -0.322 0.000 2.359 366 G HA2 0.519 4.480 3.960 0.003 0.000 0.293 366 G HA3 0.519 4.480 3.960 0.003 0.000 0.293 366 G C -1.253 173.767 174.900 0.201 0.000 1.300 366 G CA 0.135 45.288 45.100 0.087 0.000 0.888 366 G HN 0.844 nan 8.290 nan 0.000 0.541 367 Q N 0.249 120.151 119.800 0.171 0.000 2.288 367 Q HA 0.545 4.887 4.340 0.003 0.000 0.254 367 Q C 0.319 176.338 176.000 0.031 0.000 0.932 367 Q CA -0.645 55.208 55.803 0.084 0.000 0.902 367 Q CB 0.615 29.376 28.738 0.038 0.000 1.203 367 Q HN 0.473 nan 8.270 nan 0.000 0.415 368 R N 2.316 122.795 120.500 -0.034 0.000 2.546 368 R HA 0.226 4.567 4.340 0.003 0.000 0.266 368 R C -0.513 175.762 176.300 -0.042 0.000 1.086 368 R CA -0.733 55.350 56.100 -0.029 0.000 1.160 368 R CB 0.191 30.434 30.300 -0.094 0.000 1.138 368 R HN 0.617 nan 8.270 nan 0.000 0.567 369 E N 1.122 121.334 120.200 0.019 0.000 1.963 369 E HA 0.050 4.402 4.350 0.003 0.000 0.274 369 E C 0.425 177.047 176.600 0.038 0.000 1.061 369 E CA -0.060 56.336 56.400 -0.007 0.000 0.847 369 E CB -0.143 29.530 29.700 -0.046 0.000 1.083 369 E HN 0.599 nan 8.360 nan 0.000 0.402 370 H N 2.186 121.256 119.070 0.001 0.000 2.548 370 H HA 0.265 4.823 4.556 0.003 0.000 0.265 370 H C -0.031 175.433 175.328 0.226 0.000 0.969 370 H CA -0.111 56.068 56.048 0.218 0.000 1.155 370 H CB 0.236 30.040 29.762 0.071 0.000 1.394 370 H HN 0.100 nan 8.280 nan 0.000 0.570 371 R N 1.799 122.078 120.500 -0.368 0.000 2.248 371 R HA 0.037 4.378 4.340 0.003 0.000 0.337 371 R C 0.809 177.033 176.300 -0.126 0.000 1.106 371 R CA -0.243 55.700 56.100 -0.260 0.000 0.959 371 R CB 0.153 30.248 30.300 -0.341 0.000 1.075 371 R HN 0.442 nan 8.270 nan 0.000 0.480 372 H N 3.207 122.208 119.070 -0.115 0.000 2.272 372 H HA -0.272 4.285 4.556 0.003 0.000 0.289 372 H C 0.409 175.636 175.328 -0.168 0.000 1.100 372 H CA 2.447 58.402 56.048 -0.154 0.000 1.209 372 H CB 0.514 30.223 29.762 -0.088 0.000 1.348 372 H HN 0.562 nan 8.280 nan 0.000 0.481 373 D N 0.233 120.605 120.400 -0.046 0.000 2.144 373 D HA -0.085 4.556 4.640 0.003 0.000 0.199 373 D C 2.590 178.792 176.300 -0.163 0.000 0.984 373 D CA 1.056 54.999 54.000 -0.095 0.000 0.834 373 D CB -0.296 40.503 40.800 -0.002 0.000 0.955 373 D HN 0.496 nan 8.370 nan 0.000 0.465 374 I N 0.133 120.611 120.570 -0.152 0.000 2.252 374 I HA -0.202 3.970 4.170 0.003 0.000 0.245 374 I C 2.268 178.277 176.117 -0.179 0.000 1.102 374 I CA 0.379 61.594 61.300 -0.142 0.000 1.385 374 I CB -0.138 37.787 38.000 -0.125 0.000 1.064 374 I HN 0.021 nan 8.210 nan 0.000 0.414 375 L N 0.782 121.858 121.223 -0.245 0.000 2.012 375 L HA -0.177 4.165 4.340 0.003 0.000 0.210 375 L C 2.428 179.105 176.870 -0.321 0.000 1.073 375 L CA 1.819 56.492 54.840 -0.278 0.000 0.748 375 L CB -0.552 41.240 42.059 -0.445 0.000 0.891 375 L HN -0.032 nan 8.230 nan 0.000 0.431 376 V N -0.162 119.512 119.914 -0.400 0.000 2.332 376 V HA -0.261 3.861 4.120 0.003 0.000 0.248 376 V C 2.667 178.609 176.094 -0.252 0.000 1.055 376 V CA 1.875 63.958 62.300 -0.362 0.000 1.038 376 V CB -0.703 30.897 31.823 -0.372 0.000 0.651 376 V HN 0.475 nan 8.190 nan 0.000 0.450 377 E N -0.135 119.948 120.200 -0.196 0.000 2.150 377 E HA -0.199 4.153 4.350 0.003 0.000 0.193 377 E C 2.288 178.809 176.600 -0.131 0.000 0.985 377 E CA 1.051 57.368 56.400 -0.137 0.000 0.814 377 E CB -0.258 29.381 29.700 -0.102 0.000 0.752 377 E HN 0.702 nan 8.360 nan 0.000 0.466 378 Q N -0.094 119.622 119.800 -0.140 0.000 2.230 378 Q HA -0.004 4.338 4.340 0.003 0.000 0.202 378 Q C 2.298 178.212 176.000 -0.144 0.000 0.963 378 Q CA 0.606 56.351 55.803 -0.097 0.000 0.866 378 Q CB 0.039 28.750 28.738 -0.045 0.000 0.931 378 Q HN 0.311 nan 8.270 nan 0.000 0.452 379 I N 0.774 121.152 120.570 -0.319 0.000 2.286 379 I HA -0.258 3.913 4.170 0.003 0.000 0.245 379 I C 2.092 178.048 176.117 -0.269 0.000 1.104 379 I CA 1.154 62.128 61.300 -0.543 0.000 1.397 379 I CB -0.125 37.414 38.000 -0.768 0.000 1.072 379 I HN 0.099 nan 8.210 nan 0.000 0.417 380 K N 0.775 121.060 120.400 -0.191 0.000 2.103 380 K HA -0.200 4.122 4.320 0.003 0.000 0.207 380 K C 1.934 178.487 176.600 -0.078 0.000 1.048 380 K CA 1.463 57.683 56.287 -0.112 0.000 0.930 380 K CB -0.143 32.302 32.500 -0.092 0.000 0.716 380 K HN 0.362 nan 8.250 nan 0.000 0.444 381 E N 0.520 120.674 120.200 -0.076 0.000 2.204 381 E HA -0.125 4.227 4.350 0.003 0.000 0.195 381 E C 1.409 177.989 176.600 -0.034 0.000 0.990 381 E CA 0.708 57.080 56.400 -0.046 0.000 0.821 381 E CB 0.189 29.865 29.700 -0.040 0.000 0.750 381 E HN 0.094 nan 8.360 nan 0.000 0.477 382 K N -0.363 120.014 120.400 -0.040 0.000 2.487 382 K HA 0.037 4.359 4.320 0.003 0.000 0.192 382 K C 1.038 177.633 176.600 -0.008 0.000 1.027 382 K CA 0.690 56.971 56.287 -0.011 0.000 1.054 382 K CB 0.599 33.117 32.500 0.031 0.000 0.824 382 K HN 0.269 nan 8.250 nan 0.000 0.510 383 G N 1.528 110.314 108.800 -0.023 0.000 2.147 383 G HA2 -0.248 3.713 3.960 0.003 0.000 0.244 383 G HA3 -0.248 3.713 3.960 0.003 0.000 0.244 383 G C 0.028 174.926 174.900 -0.003 0.000 1.005 383 G CA 0.145 45.238 45.100 -0.012 0.000 0.713 383 G HN 0.213 nan 8.290 nan 0.000 0.515 384 L N -0.643 120.569 121.223 -0.018 0.000 2.358 384 L HA 0.562 4.903 4.340 0.003 0.000 0.268 384 L C 0.391 177.265 176.870 0.007 0.000 1.032 384 L CA -1.324 53.528 54.840 0.020 0.000 0.805 384 L CB 1.216 43.306 42.059 0.051 0.000 1.253 384 L HN 0.103 nan 8.230 nan 0.000 0.452 385 N N 0.973 119.710 118.700 0.062 0.000 2.426 385 N HA 0.242 4.984 4.740 0.003 0.000 0.257 385 N C -2.076 173.496 175.510 0.104 0.000 1.002 385 N CA -2.026 51.051 53.050 0.046 0.000 0.942 385 N CB 1.577 40.081 38.487 0.029 0.000 1.112 385 N HN 0.185 nan 8.380 nan 0.000 0.499 386 P HA -0.106 nan 4.420 nan 0.000 0.218 386 P C 0.415 177.787 177.300 0.121 0.000 1.148 386 P CA 1.244 64.374 63.100 0.050 0.000 0.822 386 P CB 0.301 31.973 31.700 -0.047 0.000 0.784 387 E N -0.710 119.536 120.200 0.077 0.000 2.265 387 E HA -0.105 4.247 4.350 0.003 0.000 0.196 387 E C 1.688 178.332 176.600 0.073 0.000 0.996 387 E CA 0.948 57.393 56.400 0.075 0.000 0.832 387 E CB -0.443 29.284 29.700 0.046 0.000 0.756 387 E HN 0.264 nan 8.360 nan 0.000 0.491 388 S N 0.045 115.763 115.700 0.030 0.000 2.489 388 S HA -0.002 4.469 4.470 0.003 0.000 0.228 388 S C 0.799 175.262 174.600 -0.228 0.000 0.995 388 S CA 0.578 58.692 58.200 -0.142 0.000 0.934 388 S CB 0.057 63.073 63.200 -0.308 0.000 0.771 388 S HN 0.201 nan 8.310 nan 0.000 0.522 389 F N 0.816 120.841 119.950 0.125 0.000 2.708 389 F HA 0.350 4.879 4.527 0.003 0.000 0.300 389 F C 1.524 177.405 175.800 0.135 0.000 1.118 389 F CA -0.527 57.569 58.000 0.160 0.000 1.307 389 F CB 0.194 39.200 39.000 0.011 0.000 0.986 389 F HN -0.001 nan 8.300 nan 0.000 0.522 390 E N 1.603 121.993 120.200 0.317 0.000 2.097 390 E HA -0.272 4.080 4.350 0.003 0.000 0.196 390 E C 2.026 178.773 176.600 0.245 0.000 1.000 390 E CA 2.278 58.828 56.400 0.250 0.000 0.804 390 E CB -0.492 29.334 29.700 0.209 0.000 0.740 390 E HN 0.461 nan 8.360 nan 0.000 0.454 391 F N -0.346 119.710 119.950 0.176 0.000 2.202 391 F HA -0.121 4.407 4.527 0.003 0.000 0.301 391 F C 2.232 178.174 175.800 0.237 0.000 1.082 391 F CA 1.303 59.404 58.000 0.168 0.000 1.313 391 F CB -1.368 37.704 39.000 0.120 0.000 1.024 391 F HN 0.164 nan 8.300 nan 0.000 0.495 392 Y N 0.909 120.611 120.300 -0.997 0.000 2.231 392 Y HA 0.118 4.670 4.550 0.003 0.000 0.294 392 Y C 2.016 177.919 175.900 0.006 0.000 1.120 392 Y CA 1.294 59.003 58.100 -0.650 0.000 1.141 392 Y CB -0.486 37.495 38.460 -0.798 0.000 1.022 392 Y HN 0.071 nan 8.280 nan 0.000 0.523 393 L N 0.845 122.098 121.223 0.051 0.000 2.131 393 L HA -0.212 4.129 4.340 0.003 0.000 0.210 393 L C 2.536 179.544 176.870 0.230 0.000 1.092 393 L CA 1.697 56.587 54.840 0.083 0.000 0.759 393 L CB -0.536 41.579 42.059 0.093 0.000 0.903 393 L HN 0.204 nan 8.230 nan 0.000 0.435 394 K N 0.684 121.177 120.400 0.155 0.000 2.152 394 K HA -0.192 4.130 4.320 0.003 0.000 0.206 394 K C 2.009 178.689 176.600 0.133 0.000 1.048 394 K CA 1.313 57.691 56.287 0.150 0.000 0.933 394 K CB -0.066 32.550 32.500 0.193 0.000 0.721 394 K HN 0.297 nan 8.250 nan 0.000 0.447 395 A N -0.154 122.707 122.820 0.068 0.000 2.172 395 A HA -0.037 4.285 4.320 0.003 0.000 0.216 395 A C 1.254 178.693 177.584 -0.242 0.000 1.154 395 A CA 0.740 52.726 52.037 -0.085 0.000 0.701 395 A CB -0.391 18.461 19.000 -0.246 0.000 0.789 395 A HN 0.335 nan 8.150 nan 0.000 0.465 396 F N -0.653 119.220 119.950 -0.129 0.000 2.765 396 F HA 0.187 4.716 4.527 0.003 0.000 0.302 396 F C 2.091 177.788 175.800 -0.173 0.000 1.111 396 F CA 0.257 58.197 58.000 -0.099 0.000 1.359 396 F CB 0.225 39.196 39.000 -0.048 0.000 1.097 396 F HN 0.119 nan 8.300 nan 0.000 0.577 397 R N -1.308 119.050 120.500 -0.237 0.000 2.290 397 R HA 0.109 4.451 4.340 0.003 0.000 0.197 397 R C -0.170 175.661 176.300 -0.782 0.000 0.913 397 R CA 0.447 56.168 56.100 -0.631 0.000 1.040 397 R CB 0.039 29.750 30.300 -0.981 0.000 0.992 397 R HN 0.300 nan 8.270 nan 0.000 0.500 398 Y N 0.429 120.698 120.300 -0.051 0.000 2.669 398 Y HA 0.363 4.915 4.550 0.003 0.000 0.302 398 Y C 0.479 176.353 175.900 -0.042 0.000 1.000 398 Y CA -0.465 57.608 58.100 -0.045 0.000 1.222 398 Y CB 1.337 39.771 38.460 -0.044 0.000 1.209 398 Y HN 0.138 nan 8.280 nan 0.000 0.571 399 G N 1.888 110.701 108.800 0.021 0.000 2.894 399 G HA2 -0.147 3.815 3.960 0.003 0.000 0.263 399 G HA3 -0.147 3.815 3.960 0.003 0.000 0.263 399 G C -0.996 173.885 174.900 -0.032 0.000 1.013 399 G CA -0.650 44.459 45.100 0.016 0.000 1.226 399 G HN 0.204 nan 8.290 nan 0.000 0.563 400 M N 4.693 124.268 119.600 -0.041 0.000 2.125 400 M HA 0.648 5.130 4.480 0.003 0.000 0.321 400 M C -2.058 174.200 176.300 -0.070 0.000 0.983 400 M CA -2.664 52.573 55.300 -0.105 0.000 0.934 400 M CB 1.639 34.158 32.600 -0.135 0.000 1.542 400 M HN 0.272 nan 8.290 nan 0.000 0.424 401 P HA 0.440 nan 4.420 nan 0.000 0.276 401 P C -2.899 174.124 177.300 -0.462 0.000 1.261 401 P CA -1.359 61.436 63.100 -0.508 0.000 0.800 401 P CB -0.390 30.611 31.700 -1.165 0.000 1.066 402 P HA 0.159 nan 4.420 nan 0.000 0.269 402 P C -0.705 176.404 177.300 -0.319 0.000 1.209 402 P CA 0.606 63.199 63.100 -0.845 0.000 0.776 402 P CB 0.024 31.351 31.700 -0.622 0.000 0.876 403 H N -0.711 118.223 119.070 -0.227 0.000 3.014 403 H HA 0.846 5.403 4.556 0.003 0.000 0.337 403 H C -0.871 174.462 175.328 0.009 0.000 1.320 403 H CA -1.251 54.732 56.048 -0.108 0.000 1.128 403 H CB 0.835 30.521 29.762 -0.126 0.000 1.862 403 H HN 0.624 nan 8.280 nan 0.000 0.536 404 G N -1.201 107.692 108.800 0.156 0.000 2.660 404 G HA2 0.654 4.616 3.960 0.003 0.000 0.290 404 G HA3 0.654 4.616 3.960 0.003 0.000 0.290 404 G C -1.016 174.012 174.900 0.213 0.000 1.432 404 G CA -0.437 44.764 45.100 0.169 0.000 0.807 404 G HN 1.160 nan 8.290 nan 0.000 0.485 405 G N -1.620 107.320 108.800 0.232 0.000 2.490 405 G HA2 0.851 4.813 3.960 0.003 0.000 0.308 405 G HA3 0.851 4.813 3.960 0.003 0.000 0.308 405 G C -1.436 173.632 174.900 0.279 0.000 1.286 405 G CA 0.067 45.275 45.100 0.179 0.000 0.825 405 G HN 1.707 nan 8.290 nan 0.000 0.479 406 F N -2.224 117.858 119.950 0.221 0.000 2.741 406 F HA 0.823 5.352 4.527 0.002 0.000 0.313 406 F C -0.151 175.737 175.800 0.147 0.000 1.153 406 F CA -0.903 57.199 58.000 0.170 0.000 0.931 406 F CB 1.588 40.779 39.000 0.317 0.000 1.335 406 F HN 0.947 nan 8.300 nan 0.000 0.460 407 G N 1.496 110.547 108.800 0.418 0.000 2.626 407 G HA2 0.593 4.555 3.960 0.003 0.000 0.304 407 G HA3 0.593 4.555 3.960 0.003 0.000 0.304 407 G C -2.567 172.544 174.900 0.352 0.000 1.385 407 G CA -0.780 44.496 45.100 0.293 0.000 0.957 407 G HN 0.845 nan 8.290 nan 0.000 0.504 408 L N 3.228 124.677 121.223 0.377 0.000 2.319 408 L HA 0.766 5.108 4.340 0.003 0.000 0.281 408 L C 0.571 177.543 176.870 0.169 0.000 1.005 408 L CA -0.629 54.361 54.840 0.250 0.000 0.828 408 L CB 1.492 43.706 42.059 0.259 0.000 1.227 408 L HN 0.507 nan 8.230 nan 0.000 0.415 409 G N 3.600 112.476 108.800 0.126 0.000 2.356 409 G HA2 0.410 4.372 3.960 0.003 0.000 0.273 409 G HA3 0.410 4.372 3.960 0.003 0.000 0.273 409 G C 0.792 175.755 174.900 0.106 0.000 1.213 409 G CA 0.130 45.302 45.100 0.120 0.000 0.955 409 G HN 1.096 nan 8.290 nan 0.000 0.454 410 A N 2.990 125.886 122.820 0.128 0.000 1.902 410 A HA -0.026 4.296 4.320 0.003 0.000 0.217 410 A C 2.168 179.824 177.584 0.119 0.000 1.181 410 A CA 1.874 53.959 52.037 0.079 0.000 0.623 410 A CB -0.212 18.854 19.000 0.110 0.000 0.818 410 A HN 0.575 nan 8.150 nan 0.000 0.443 411 E N -0.081 120.219 120.200 0.167 0.000 2.031 411 E HA -0.122 4.230 4.350 0.003 0.000 0.193 411 E C 2.236 178.872 176.600 0.060 0.000 0.994 411 E CA 1.295 57.769 56.400 0.123 0.000 0.800 411 E CB -0.267 29.523 29.700 0.149 0.000 0.752 411 E HN 0.554 nan 8.360 nan 0.000 0.447 412 R N 0.249 120.793 120.500 0.073 0.000 2.105 412 R HA -0.084 4.257 4.340 0.003 0.000 0.239 412 R C 2.459 178.772 176.300 0.022 0.000 1.135 412 R CA 0.886 57.012 56.100 0.045 0.000 0.967 412 R CB -0.500 29.845 30.300 0.075 0.000 0.861 412 R HN 0.222 nan 8.270 nan 0.000 0.442 413 L N 0.894 122.145 121.223 0.048 0.000 2.017 413 L HA -0.194 4.148 4.340 0.003 0.000 0.208 413 L C 2.163 179.045 176.870 0.021 0.000 1.073 413 L CA 1.700 56.584 54.840 0.072 0.000 0.745 413 L CB -0.168 41.919 42.059 0.046 0.000 0.894 413 L HN 0.196 nan 8.230 nan 0.000 0.432 414 I N -0.253 120.307 120.570 -0.016 0.000 2.286 414 I HA -0.305 3.867 4.170 0.003 0.000 0.245 414 I C 2.629 178.651 176.117 -0.159 0.000 1.104 414 I CA 1.063 62.319 61.300 -0.072 0.000 1.397 414 I CB -0.367 37.596 38.000 -0.060 0.000 1.072 414 I HN 0.264 nan 8.210 nan 0.000 0.417 415 K N 0.706 121.022 120.400 -0.141 0.000 2.009 415 K HA -0.238 4.084 4.320 0.003 0.000 0.210 415 K C 2.216 178.661 176.600 -0.259 0.000 1.049 415 K CA 1.502 57.682 56.287 -0.179 0.000 0.929 415 K CB 0.012 32.443 32.500 -0.115 0.000 0.714 415 K HN 0.206 nan 8.250 nan 0.000 0.440 416 Q N 0.441 120.065 119.800 -0.292 0.000 2.119 416 Q HA -0.157 4.184 4.340 0.003 0.000 0.201 416 Q C 2.036 177.538 176.000 -0.830 0.000 0.972 416 Q CA 1.450 56.944 55.803 -0.515 0.000 0.847 416 Q CB -0.329 28.097 28.738 -0.521 0.000 0.903 416 Q HN 0.470 nan 8.270 nan 0.000 0.433 417 M N -0.013 119.178 119.600 -0.683 0.000 2.080 417 M HA -0.161 4.320 4.480 0.003 0.000 0.260 417 M C 1.401 177.497 176.300 -0.340 0.000 1.068 417 M CA 1.487 56.536 55.300 -0.419 0.000 1.109 417 M CB 0.059 32.643 32.600 -0.027 0.000 1.342 417 M HN 0.132 nan 8.290 nan 0.000 0.405 418 L N -0.502 120.432 121.223 -0.481 0.000 2.592 418 L HA 0.043 4.384 4.340 0.003 0.000 0.227 418 L C 0.222 176.545 176.870 -0.911 0.000 1.127 418 L CA -0.229 54.085 54.840 -0.877 0.000 0.884 418 L CB -0.395 41.297 42.059 -0.612 0.000 1.065 418 L HN 0.338 nan 8.230 nan 0.000 0.457 419 D N 1.212 121.315 120.400 -0.495 0.000 2.689 419 D HA -0.193 4.449 4.640 0.003 0.000 0.237 419 D C -0.256 175.902 176.300 -0.237 0.000 1.148 419 D CA 0.637 54.478 54.000 -0.266 0.000 0.656 419 D CB -0.921 39.865 40.800 -0.022 0.000 1.050 419 D HN 0.170 nan 8.370 nan 0.000 0.426 420 L N 0.198 121.269 121.223 -0.253 0.000 2.350 420 L HA 0.363 4.704 4.340 0.003 0.000 0.275 420 L C -0.542 176.248 176.870 -0.134 0.000 1.099 420 L CA -1.582 53.142 54.840 -0.192 0.000 0.808 420 L CB 0.806 42.742 42.059 -0.205 0.000 1.149 420 L HN -0.053 nan 8.230 nan 0.000 0.442 421 P HA -0.088 nan 4.420 nan 0.000 0.222 421 P C -0.053 177.205 177.300 -0.069 0.000 1.153 421 P CA 0.992 64.047 63.100 -0.074 0.000 0.798 421 P CB 0.404 32.070 31.700 -0.057 0.000 0.796 422 N N -0.412 118.245 118.700 -0.071 0.000 2.249 422 N HA 0.164 4.905 4.740 0.003 0.000 0.296 422 N C 0.556 176.033 175.510 -0.055 0.000 1.051 422 N CA -0.574 52.442 53.050 -0.056 0.000 0.815 422 N CB 2.029 40.493 38.487 -0.038 0.000 1.487 422 N HN -0.199 nan 8.380 nan 0.000 0.475 423 I N 2.991 123.536 120.570 -0.041 0.000 2.567 423 I HA -0.140 4.032 4.170 0.003 0.000 0.257 423 I C 1.596 177.717 176.117 0.007 0.000 1.184 423 I CA 1.036 62.325 61.300 -0.019 0.000 1.451 423 I CB 0.228 38.232 38.000 0.006 0.000 1.089 423 I HN 0.468 nan 8.210 nan 0.000 0.441 424 R N 0.449 120.956 120.500 0.011 0.000 2.285 424 R HA -0.084 4.258 4.340 0.003 0.000 0.213 424 R C 1.644 177.963 176.300 0.032 0.000 1.068 424 R CA 0.601 56.722 56.100 0.035 0.000 1.004 424 R CB -0.086 30.232 30.300 0.031 0.000 0.873 424 R HN 0.402 nan 8.270 nan 0.000 0.467 425 E N 0.257 120.448 120.200 -0.014 0.000 2.358 425 E HA -0.071 4.280 4.350 0.003 0.000 0.195 425 E C 1.600 178.118 176.600 -0.138 0.000 1.010 425 E CA 0.981 57.354 56.400 -0.045 0.000 0.856 425 E CB 0.507 30.149 29.700 -0.097 0.000 0.795 425 E HN 0.303 nan 8.360 nan 0.000 0.504 426 V N -1.746 118.092 119.914 -0.127 0.000 3.578 426 V HA 0.392 4.514 4.120 0.003 0.000 0.290 426 V C 0.759 176.826 176.094 -0.044 0.000 1.376 426 V CA -0.238 61.904 62.300 -0.263 0.000 1.083 426 V CB 0.145 31.860 31.823 -0.179 0.000 0.911 426 V HN -0.030 nan 8.190 nan 0.000 0.433 427 I N 0.125 120.815 120.570 0.200 0.000 2.533 427 I HA 0.395 4.567 4.170 0.003 0.000 0.290 427 I C 0.882 177.152 176.117 0.254 0.000 1.056 427 I CA -0.827 60.655 61.300 0.304 0.000 1.057 427 I CB 2.333 40.464 38.000 0.218 0.000 1.240 427 I HN 0.034 nan 8.210 nan 0.000 0.423 428 L N 6.302 127.555 121.223 0.051 0.000 1.990 428 L HA -0.119 4.222 4.340 0.003 0.000 0.213 428 L C -0.008 176.399 176.870 -0.772 0.000 1.072 428 L CA 1.958 56.450 54.840 -0.581 0.000 0.755 428 L CB -0.317 41.296 42.059 -0.744 0.000 0.889 428 L HN 0.485 nan 8.230 nan 0.000 0.432 429 F N -0.667 119.316 119.950 0.055 0.000 2.564 429 F HA 0.376 4.905 4.527 0.003 0.000 0.361 429 F C -2.123 173.738 175.800 0.103 0.000 1.161 429 F CA -2.265 55.776 58.000 0.067 0.000 1.198 429 F CB 0.062 39.096 39.000 0.057 0.000 1.424 429 F HN -0.215 nan 8.300 nan 0.000 0.517 430 P HA 0.123 nan 4.420 nan 0.000 0.268 430 P C -0.330 177.079 177.300 0.182 0.000 1.208 430 P CA -0.173 63.031 63.100 0.174 0.000 0.777 430 P CB 0.693 32.467 31.700 0.123 0.000 0.875 431 R N 2.551 123.159 120.500 0.179 0.000 2.451 431 R HA 0.409 4.751 4.340 0.003 0.000 0.307 431 R C -0.521 175.884 176.300 0.175 0.000 0.965 431 R CA -0.539 55.665 56.100 0.174 0.000 0.865 431 R CB 1.405 31.817 30.300 0.188 0.000 1.174 431 R HN 0.638 nan 8.270 nan 0.000 0.455 432 D N -0.276 120.216 120.400 0.153 0.000 2.798 432 D HA 0.209 4.850 4.640 0.003 0.000 0.308 432 D C 0.840 177.218 176.300 0.129 0.000 1.187 432 D CA -0.839 53.248 54.000 0.144 0.000 1.033 432 D CB 0.676 41.546 40.800 0.116 0.000 1.445 432 D HN 0.052 nan 8.370 nan 0.000 0.550 433 R N -0.666 119.893 120.500 0.099 0.000 2.133 433 R HA -0.049 4.293 4.340 0.003 0.000 0.247 433 R C 1.204 177.541 176.300 0.062 0.000 1.151 433 R CA 1.814 57.953 56.100 0.065 0.000 0.971 433 R CB -0.071 30.239 30.300 0.016 0.000 0.866 433 R HN 0.374 nan 8.270 nan 0.000 0.447 434 R N -0.682 119.856 120.500 0.063 0.000 2.476 434 R HA 0.211 4.553 4.340 0.003 0.000 0.276 434 R C 0.030 176.368 176.300 0.064 0.000 0.941 434 R CA -0.091 56.042 56.100 0.056 0.000 1.088 434 R CB 0.313 30.641 30.300 0.046 0.000 1.216 434 R HN 0.058 nan 8.270 nan 0.000 0.533 435 R N 1.420 121.968 120.500 0.080 0.000 2.320 435 R HA 0.303 4.645 4.340 0.003 0.000 0.319 435 R C 0.202 176.559 176.300 0.094 0.000 0.969 435 R CA -0.167 55.984 56.100 0.086 0.000 0.857 435 R CB 0.596 30.952 30.300 0.093 0.000 1.160 435 R HN 0.059 nan 8.270 nan 0.000 0.491 436 L N 3.011 124.281 121.223 0.078 0.000 2.817 436 L HA 0.240 4.581 4.340 0.003 0.000 0.248 436 L C -0.404 176.501 176.870 0.058 0.000 1.133 436 L CA 0.479 55.358 54.840 0.065 0.000 0.935 436 L CB 0.850 42.937 42.059 0.046 0.000 1.266 436 L HN 0.755 nan 8.230 nan 0.000 0.535 437 T N -2.723 111.873 114.554 0.070 0.000 2.896 437 T HA 0.568 4.920 4.350 0.003 0.000 0.297 437 T C -2.671 172.098 174.700 0.114 0.000 1.108 437 T CA -1.489 60.651 62.100 0.068 0.000 1.004 437 T CB 1.808 70.703 68.868 0.046 0.000 1.159 437 T HN -0.157 nan 8.240 nan 0.000 0.499 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P CA 0.000 63.137 63.100 0.062 0.000 0.800 438 P CB 0.000 31.770 31.700 0.117 0.000 0.726