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 1wvy_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRQENVDDYY DTGEELGSGQ FAVVKKCREK STGLQYAAKF IKKRRTKSSR DATA SEQUENCE RGVSREDIER EVSILKEIQH PNVITLHEVY ENKTDVILIL ELVAGGELFD DATA SEQUENCE FLAEKESLTE EEATEFLKQI LNGVYYLHSL QIAHFDLKPE NIMLLDRNVP DATA SEQUENCE KPRIKIIDFG LAHKIDFGNE FKNIFGTPEF VAPEIVNYEP LGLEADMWSI DATA SEQUENCE GVITYILLSG ASPFLGDTKQ ETLANVSAVN YEFEDEYFSN TSALAKDFIR DATA SEQUENCE RLLVKDPKKR MTIQDSLQHP WIK 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.691 175.800 -0.181 0.000 0.967 4 F CA 0.000 57.905 58.000 -0.158 0.000 1.383 4 F CB 0.000 38.928 39.000 -0.119 0.000 1.145 5 R N 2.034 122.465 120.500 -0.116 0.000 2.404 5 R HA 0.137 4.478 4.340 0.002 0.000 0.315 5 R C 0.526 176.813 176.300 -0.021 0.000 1.032 5 R CA -0.204 55.769 56.100 -0.210 0.000 0.992 5 R CB 0.570 30.489 30.300 -0.635 0.000 0.959 5 R HN 0.470 nan 8.270 nan 0.000 0.428 6 Q N 2.026 121.847 119.800 0.035 0.000 2.444 6 Q HA -0.037 4.304 4.340 0.002 0.000 0.206 6 Q C 0.437 176.523 176.000 0.144 0.000 0.948 6 Q CA 0.650 56.508 55.803 0.091 0.000 0.946 6 Q CB 0.185 28.957 28.738 0.057 0.000 1.027 6 Q HN 0.635 nan 8.270 nan 0.000 0.513 7 E N 0.787 121.101 120.200 0.191 0.000 2.405 7 E HA 0.086 4.437 4.350 0.002 0.000 0.253 7 E C 0.069 176.856 176.600 0.311 0.000 1.257 7 E CA -0.604 55.954 56.400 0.264 0.000 0.960 7 E CB 0.449 30.358 29.700 0.348 0.000 1.077 7 E HN -0.158 nan 8.360 nan 0.000 0.512 8 N N 0.308 119.177 118.700 0.282 0.000 2.422 8 N HA 0.026 4.767 4.740 0.002 0.000 0.264 8 N C 0.956 176.556 175.510 0.150 0.000 1.063 8 N CA -0.104 53.062 53.050 0.193 0.000 0.959 8 N CB 1.318 39.890 38.487 0.141 0.000 1.087 8 N HN 0.303 nan 8.380 nan 0.000 0.483 9 V N 3.290 123.173 119.914 -0.051 0.000 2.250 9 V HA -0.287 3.834 4.120 0.002 0.000 0.250 9 V C 1.398 177.507 176.094 0.025 0.000 1.060 9 V CA 1.857 63.969 62.300 -0.314 0.000 1.030 9 V CB -0.431 31.202 31.823 -0.316 0.000 0.643 9 V HN 0.648 nan 8.190 nan 0.000 0.445 10 D N -0.137 120.305 120.400 0.071 0.000 2.315 10 D HA -0.173 4.468 4.640 0.002 0.000 0.211 10 D C 1.728 178.070 176.300 0.070 0.000 0.977 10 D CA 1.215 55.270 54.000 0.091 0.000 0.894 10 D CB -0.334 40.509 40.800 0.072 0.000 0.910 10 D HN 0.489 nan 8.370 nan 0.000 0.490 11 D N -1.084 119.360 120.400 0.074 0.000 2.249 11 D HA -0.062 4.579 4.640 0.002 0.000 0.205 11 D C 1.252 177.397 176.300 -0.259 0.000 0.962 11 D CA 0.651 54.592 54.000 -0.099 0.000 0.860 11 D CB 0.108 40.810 40.800 -0.164 0.000 0.955 11 D HN 0.372 nan 8.370 nan 0.000 0.505 12 Y N -1.877 118.436 120.300 0.022 0.000 2.444 12 Y HA 0.206 4.757 4.550 0.002 0.000 0.252 12 Y C -0.048 175.729 175.900 -0.203 0.000 1.091 12 Y CA -0.226 57.838 58.100 -0.061 0.000 1.276 12 Y CB 0.468 38.920 38.460 -0.015 0.000 1.170 12 Y HN -0.194 nan 8.280 nan 0.000 0.517 13 Y N -0.203 120.151 120.300 0.089 0.000 2.570 13 Y HA 0.489 5.040 4.550 0.002 0.000 0.345 13 Y C -0.971 174.959 175.900 0.050 0.000 1.014 13 Y CA -2.087 56.053 58.100 0.067 0.000 1.063 13 Y CB 1.372 39.851 38.460 0.031 0.000 1.272 13 Y HN -0.207 nan 8.280 nan 0.000 0.477 14 D N 0.818 121.357 120.400 0.232 0.000 2.461 14 D HA 0.296 4.937 4.640 0.002 0.000 0.240 14 D C -0.661 175.734 176.300 0.159 0.000 1.094 14 D CA -0.326 53.762 54.000 0.147 0.000 0.868 14 D CB 0.994 41.849 40.800 0.092 0.000 1.062 14 D HN 0.370 nan 8.370 nan 0.000 0.530 15 T N 0.646 115.291 114.554 0.153 0.000 2.855 15 T HA 0.487 4.838 4.350 0.002 0.000 0.314 15 T C 0.928 175.684 174.700 0.094 0.000 1.077 15 T CA -0.213 61.975 62.100 0.146 0.000 1.095 15 T CB 1.092 70.044 68.868 0.139 0.000 0.987 15 T HN 0.448 nan 8.240 nan 0.000 0.546 16 G N 0.032 108.882 108.800 0.085 0.000 3.253 16 G HA2 0.462 4.423 3.960 0.002 0.000 0.175 16 G HA3 0.462 4.423 3.960 0.002 0.000 0.175 16 G C -0.512 174.410 174.900 0.036 0.000 1.098 16 G CA -0.606 44.527 45.100 0.054 0.000 0.790 16 G HN 0.790 nan 8.290 nan 0.000 0.648 17 E N 0.593 120.813 120.200 0.033 0.000 2.437 17 E HA 0.046 4.397 4.350 0.002 0.000 0.263 17 E C -0.239 176.378 176.600 0.028 0.000 1.030 17 E CA 0.065 56.479 56.400 0.023 0.000 0.934 17 E CB 0.608 30.322 29.700 0.024 0.000 0.943 17 E HN 0.368 nan 8.360 nan 0.000 0.444 18 E N 3.586 123.794 120.200 0.014 0.000 2.289 18 E HA 0.065 4.416 4.350 0.002 0.000 0.278 18 E C 0.350 176.968 176.600 0.029 0.000 1.032 18 E CA -0.259 56.151 56.400 0.017 0.000 0.854 18 E CB 0.775 30.472 29.700 -0.005 0.000 1.046 18 E HN 0.659 nan 8.360 nan 0.000 0.409 19 L N 3.245 124.495 121.223 0.044 0.000 2.408 19 L HA 0.366 4.707 4.340 0.002 0.000 0.215 19 L C 0.969 177.862 176.870 0.038 0.000 1.081 19 L CA 0.575 55.441 54.840 0.043 0.000 0.840 19 L CB 0.465 42.557 42.059 0.055 0.000 1.002 19 L HN 0.694 nan 8.230 nan 0.000 0.468 20 G N -1.760 107.065 108.800 0.040 0.000 2.368 20 G HA2 0.434 4.396 3.960 0.002 0.000 0.293 20 G HA3 0.434 4.396 3.960 0.002 0.000 0.293 20 G C -1.627 173.295 174.900 0.036 0.000 1.467 20 G CA -0.408 44.712 45.100 0.034 0.000 0.804 20 G HN -0.204 nan 8.290 nan 0.000 0.535 21 S N -1.695 114.021 115.700 0.026 0.000 2.599 21 S HA 0.948 5.419 4.470 0.002 0.000 0.287 21 S C 0.140 174.752 174.600 0.020 0.000 1.105 21 S CA -0.045 58.168 58.200 0.023 0.000 0.899 21 S CB 1.999 65.201 63.200 0.003 0.000 1.100 21 S HN 1.591 nan 8.310 nan 0.000 0.482 22 G N -0.231 108.582 108.800 0.020 0.000 2.694 22 G HA2 0.447 4.409 3.960 0.002 0.000 0.290 22 G HA3 0.447 4.409 3.960 0.002 0.000 0.290 22 G C 0.058 174.925 174.900 -0.056 0.000 1.386 22 G CA -0.480 44.627 45.100 0.012 0.000 0.872 22 G HN 0.629 nan 8.290 nan 0.000 0.475 23 Q N -0.928 118.778 119.800 -0.156 0.000 2.181 23 Q HA -0.067 4.274 4.340 0.002 0.000 0.205 23 Q C 1.012 176.670 176.000 -0.570 0.000 0.980 23 Q CA 1.918 57.446 55.803 -0.458 0.000 0.862 23 Q CB -0.129 28.139 28.738 -0.783 0.000 0.905 23 Q HN 0.560 nan 8.270 nan 0.000 0.429 24 F N -1.287 118.674 119.950 0.018 0.000 2.706 24 F HA 0.464 4.992 4.527 0.002 0.000 0.308 24 F C 0.476 176.300 175.800 0.041 0.000 1.095 24 F CA -0.150 57.866 58.000 0.027 0.000 1.244 24 F CB 0.870 39.885 39.000 0.024 0.000 1.063 24 F HN 0.003 nan 8.300 nan 0.000 0.582 25 A N 0.051 122.983 122.820 0.186 0.000 2.532 25 A HA 0.813 5.134 4.320 0.002 0.000 0.290 25 A C -1.615 176.039 177.584 0.117 0.000 1.143 25 A CA -0.737 51.394 52.037 0.156 0.000 0.728 25 A CB 1.948 21.038 19.000 0.151 0.000 1.317 25 A HN -0.004 nan 8.150 nan 0.000 0.414 26 V N 1.361 121.365 119.914 0.150 0.000 2.577 26 V HA 0.591 4.713 4.120 0.002 0.000 0.294 26 V C -0.980 175.243 176.094 0.215 0.000 1.052 26 V CA -0.306 62.065 62.300 0.119 0.000 0.891 26 V CB 1.371 33.219 31.823 0.041 0.000 1.017 26 V HN 1.761 nan 8.190 nan 0.000 0.436 27 V N 4.438 124.452 119.914 0.165 0.000 2.407 27 V HA 0.726 4.847 4.120 0.002 0.000 0.278 27 V C -0.246 175.953 176.094 0.175 0.000 1.037 27 V CA -0.377 62.040 62.300 0.196 0.000 0.900 27 V CB 1.187 33.083 31.823 0.121 0.000 0.983 27 V HN 0.924 nan 8.190 nan 0.000 0.459 28 K N 3.402 123.954 120.400 0.253 0.000 2.328 28 K HA 0.528 4.849 4.320 0.002 0.000 0.246 28 K C -0.829 175.872 176.600 0.168 0.000 0.955 28 K CA -0.915 55.481 56.287 0.182 0.000 0.817 28 K CB 2.580 35.187 32.500 0.177 0.000 1.208 28 K HN 0.817 nan 8.250 nan 0.000 0.432 29 K N 2.020 122.492 120.400 0.119 0.000 2.297 29 K HA 0.225 4.546 4.320 0.002 0.000 0.286 29 K C -0.707 175.974 176.600 0.135 0.000 1.053 29 K CA -0.470 55.884 56.287 0.112 0.000 0.940 29 K CB 0.267 32.813 32.500 0.077 0.000 1.019 29 K HN 0.753 nan 8.250 nan 0.000 0.475 30 C N 2.123 121.524 119.300 0.168 0.000 2.848 30 C HA 0.713 5.174 4.460 0.002 0.000 0.317 30 C C -0.795 174.356 174.990 0.269 0.000 1.260 30 C CA -1.302 57.847 59.018 0.218 0.000 1.656 30 C CB 1.304 29.181 27.740 0.228 0.000 2.174 30 C HN 1.029 nan 8.230 nan 0.000 0.479 31 R N 1.087 121.749 120.500 0.270 0.000 2.388 31 R HA 0.386 4.727 4.340 0.002 0.000 0.314 31 R C -0.433 175.984 176.300 0.195 0.000 0.959 31 R CA -0.018 56.206 56.100 0.207 0.000 0.851 31 R CB 0.961 31.323 30.300 0.104 0.000 1.168 31 R HN 0.984 nan 8.270 nan 0.000 0.472 32 E N 3.808 124.109 120.200 0.169 0.000 2.351 32 E HA -0.044 4.307 4.350 0.002 0.000 0.266 32 E C 0.180 176.723 176.600 -0.095 0.000 1.031 32 E CA 0.174 56.457 56.400 -0.195 0.000 0.911 32 E CB 0.854 30.507 29.700 -0.078 0.000 0.986 32 E HN 0.545 nan 8.360 nan 0.000 0.446 33 K N 1.821 122.144 120.400 -0.128 0.000 2.044 33 K HA -0.185 4.136 4.320 0.002 0.000 0.210 33 K C 1.998 178.579 176.600 -0.032 0.000 1.049 33 K CA 1.908 58.162 56.287 -0.056 0.000 0.927 33 K CB -0.100 32.363 32.500 -0.062 0.000 0.713 33 K HN 0.559 nan 8.250 nan 0.000 0.443 34 S N -0.260 115.425 115.700 -0.026 0.000 2.522 34 S HA -0.065 4.406 4.470 0.002 0.000 0.227 34 S C 1.729 176.338 174.600 0.015 0.000 0.986 34 S CA 1.286 59.489 58.200 0.005 0.000 0.929 34 S CB -0.156 63.062 63.200 0.031 0.000 0.769 34 S HN 0.432 nan 8.310 nan 0.000 0.529 35 T N -4.456 110.108 114.554 0.016 0.000 2.954 35 T HA 0.527 4.878 4.350 0.002 0.000 0.252 35 T C 1.604 176.309 174.700 0.009 0.000 0.983 35 T CA 0.655 62.770 62.100 0.026 0.000 0.941 35 T CB -0.110 68.792 68.868 0.058 0.000 1.141 35 T HN 1.142 nan 8.240 nan 0.000 0.500 36 G N 1.859 110.662 108.800 0.006 0.000 2.162 36 G HA2 -0.206 3.755 3.960 0.002 0.000 0.260 36 G HA3 -0.206 3.755 3.960 0.002 0.000 0.260 36 G C -0.053 174.836 174.900 -0.018 0.000 0.976 36 G CA 0.314 45.413 45.100 -0.001 0.000 0.655 36 G HN 0.667 nan 8.290 nan 0.000 0.533 37 L N 0.681 121.888 121.223 -0.027 0.000 2.371 37 L HA 0.394 4.735 4.340 0.002 0.000 0.272 37 L C 0.702 177.467 176.870 -0.175 0.000 1.124 37 L CA -0.783 53.970 54.840 -0.145 0.000 0.816 37 L CB 0.819 42.736 42.059 -0.237 0.000 1.129 37 L HN 0.101 nan 8.230 nan 0.000 0.448 38 Q N 2.483 122.125 119.800 -0.264 0.000 2.259 38 Q HA 0.433 4.774 4.340 0.002 0.000 0.249 38 Q C -1.209 174.555 176.000 -0.394 0.000 0.914 38 Q CA 0.011 55.711 55.803 -0.172 0.000 0.904 38 Q CB 1.786 30.461 28.738 -0.106 0.000 1.213 38 Q HN 0.407 nan 8.270 nan 0.000 0.428 39 Y N -1.075 119.266 120.300 0.069 0.000 2.677 39 Y HA 0.568 5.119 4.550 0.002 0.000 0.334 39 Y C -0.597 175.327 175.900 0.040 0.000 1.154 39 Y CA -1.292 56.837 58.100 0.049 0.000 1.070 39 Y CB 1.932 40.442 38.460 0.085 0.000 1.294 39 Y HN 0.594 nan 8.280 nan 0.000 0.475 40 A N 1.197 124.152 122.820 0.224 0.000 2.316 40 A HA 0.749 5.070 4.320 0.002 0.000 0.324 40 A C -0.759 176.864 177.584 0.065 0.000 1.375 40 A CA -0.451 51.661 52.037 0.126 0.000 0.882 40 A CB -0.453 18.609 19.000 0.103 0.000 1.152 40 A HN 0.718 nan 8.150 nan 0.000 0.512 41 A N 2.911 125.750 122.820 0.032 0.000 2.309 41 A HA 0.532 4.853 4.320 0.002 0.000 0.290 41 A C 0.291 177.827 177.584 -0.079 0.000 1.206 41 A CA -0.361 51.594 52.037 -0.136 0.000 0.850 41 A CB 0.122 18.986 19.000 -0.226 0.000 1.118 41 A HN 0.762 nan 8.150 nan 0.000 0.523 42 K N 3.513 123.813 120.400 -0.167 0.000 2.281 42 K HA 0.479 4.800 4.320 0.002 0.000 0.272 42 K C -1.692 174.817 176.600 -0.151 0.000 1.048 42 K CA -0.333 55.930 56.287 -0.039 0.000 0.898 42 K CB 0.322 32.815 32.500 -0.011 0.000 1.128 42 K HN 0.467 nan 8.250 nan 0.000 0.460 43 F N 5.616 125.566 119.950 -0.000 0.000 2.404 43 F HA 0.357 4.886 4.527 0.002 0.000 0.358 43 F C 0.207 176.023 175.800 0.026 0.000 1.120 43 F CA -0.594 57.409 58.000 0.005 0.000 1.144 43 F CB 0.728 39.732 39.000 0.006 0.000 1.133 43 F HN 0.275 nan 8.300 nan 0.000 0.495 44 I N 3.932 124.584 120.570 0.137 0.000 2.354 44 I HA 0.234 4.405 4.170 0.002 0.000 0.286 44 I C -0.060 176.138 176.117 0.134 0.000 1.007 44 I CA -0.907 60.467 61.300 0.124 0.000 1.167 44 I CB 1.474 39.509 38.000 0.059 0.000 1.320 44 I HN 0.472 nan 8.210 nan 0.000 0.458 45 K N 6.335 126.828 120.400 0.154 0.000 2.368 45 K HA 0.213 4.534 4.320 0.002 0.000 0.282 45 K C -0.248 176.427 176.600 0.124 0.000 1.035 45 K CA -0.321 56.047 56.287 0.135 0.000 0.973 45 K CB 0.677 33.253 32.500 0.125 0.000 0.957 45 K HN 0.393 nan 8.250 nan 0.000 0.474 46 K N 2.459 122.921 120.400 0.104 0.000 2.258 46 K HA 0.069 4.390 4.320 0.002 0.000 0.264 46 K C -0.113 176.539 176.600 0.087 0.000 1.007 46 K CA -0.331 56.010 56.287 0.090 0.000 0.941 46 K CB 0.630 33.180 32.500 0.084 0.000 0.966 46 K HN 0.362 nan 8.250 nan 0.000 0.480 47 R N 1.747 122.292 120.500 0.076 0.000 2.340 47 R HA 0.066 4.407 4.340 0.002 0.000 0.300 47 R C 0.599 176.934 176.300 0.058 0.000 1.069 47 R CA 0.074 56.217 56.100 0.072 0.000 0.984 47 R CB 0.548 30.883 30.300 0.059 0.000 1.003 47 R HN 0.504 nan 8.270 nan 0.000 0.459 48 R N 1.846 122.379 120.500 0.055 0.000 2.090 48 R HA 0.150 4.491 4.340 0.002 0.000 0.219 48 R C 0.044 176.366 176.300 0.036 0.000 1.100 48 R CA 0.938 57.065 56.100 0.044 0.000 0.991 48 R CB 0.101 30.426 30.300 0.042 0.000 0.893 48 R HN 0.581 nan 8.270 nan 0.000 0.443 49 T N 0.490 115.066 114.554 0.037 0.000 2.893 49 T HA 0.297 4.648 4.350 0.002 0.000 0.291 49 T C 0.711 175.430 174.700 0.032 0.000 1.028 49 T CA -0.640 61.479 62.100 0.030 0.000 0.995 49 T CB 2.746 71.630 68.868 0.028 0.000 1.051 49 T HN -0.094 nan 8.240 nan 0.000 0.470 50 K N 0.970 121.385 120.400 0.025 0.000 2.209 50 K HA -0.090 4.231 4.320 0.002 0.000 0.204 50 K C 2.189 178.805 176.600 0.026 0.000 1.048 50 K CA 1.436 57.737 56.287 0.024 0.000 0.940 50 K CB 0.013 32.523 32.500 0.015 0.000 0.729 50 K HN 0.592 nan 8.250 nan 0.000 0.451 51 S N -0.205 115.510 115.700 0.024 0.000 2.528 51 S HA 0.027 4.498 4.470 0.002 0.000 0.219 51 S C 0.938 175.559 174.600 0.034 0.000 0.985 51 S CA -0.426 57.788 58.200 0.025 0.000 0.914 51 S CB 0.206 63.417 63.200 0.018 0.000 0.776 51 S HN 0.082 nan 8.310 nan 0.000 0.526 52 S N 2.217 117.941 115.700 0.040 0.000 2.572 52 S HA 0.182 4.653 4.470 0.002 0.000 0.279 52 S C 1.252 175.893 174.600 0.069 0.000 1.341 52 S CA -0.638 57.592 58.200 0.051 0.000 1.043 52 S CB 0.475 63.707 63.200 0.054 0.000 0.887 52 S HN 0.676 nan 8.310 nan 0.000 0.516 53 R N 3.388 123.935 120.500 0.078 0.000 2.362 53 R HA 0.249 4.590 4.340 0.002 0.000 0.227 53 R C -0.114 176.278 176.300 0.153 0.000 0.905 53 R CA -0.302 55.863 56.100 0.107 0.000 1.067 53 R CB 0.136 30.486 30.300 0.083 0.000 1.078 53 R HN 0.448 nan 8.270 nan 0.000 0.516 54 R N 1.299 121.877 120.500 0.129 0.000 2.474 54 R HA 0.524 4.866 4.340 0.002 0.000 0.295 54 R C 0.036 176.455 176.300 0.199 0.000 0.980 54 R CA -0.041 56.147 56.100 0.147 0.000 0.934 54 R CB 1.654 32.001 30.300 0.078 0.000 1.101 54 R HN 0.289 nan 8.270 nan 0.000 0.469 55 G N 0.487 109.470 108.800 0.305 0.000 2.725 55 G HA2 -0.217 3.744 3.960 0.002 0.000 0.220 55 G HA3 -0.217 3.744 3.960 0.002 0.000 0.220 55 G C -1.134 173.915 174.900 0.249 0.000 1.357 55 G CA -0.685 44.595 45.100 0.299 0.000 0.866 55 G HN 0.454 nan 8.290 nan 0.000 0.548 56 V N 0.763 120.736 119.914 0.097 0.000 2.531 56 V HA 0.645 4.766 4.120 0.002 0.000 0.301 56 V C 0.899 176.992 176.094 -0.002 0.000 1.034 56 V CA 0.021 62.288 62.300 -0.055 0.000 0.865 56 V CB 1.543 33.303 31.823 -0.106 0.000 0.995 56 V HN 1.801 nan 8.190 nan 0.000 0.424 57 S N 4.780 120.472 115.700 -0.013 0.000 2.549 57 S HA 0.161 4.632 4.470 0.002 0.000 0.286 57 S C 1.069 175.685 174.600 0.027 0.000 1.314 57 S CA -0.222 57.989 58.200 0.017 0.000 1.062 57 S CB 0.453 63.665 63.200 0.020 0.000 0.865 57 S HN 0.685 nan 8.310 nan 0.000 0.498 58 R N 1.245 121.770 120.500 0.042 0.000 2.211 58 R HA -0.188 4.153 4.340 0.002 0.000 0.240 58 R C 2.228 178.560 176.300 0.055 0.000 1.144 58 R CA 1.850 57.986 56.100 0.061 0.000 0.992 58 R CB -0.251 30.080 30.300 0.052 0.000 0.869 58 R HN 0.952 nan 8.270 nan 0.000 0.462 59 E N 0.546 120.768 120.200 0.038 0.000 2.072 59 E HA -0.163 4.189 4.350 0.002 0.000 0.190 59 E C 1.013 177.633 176.600 0.034 0.000 0.982 59 E CA 1.492 57.915 56.400 0.038 0.000 0.803 59 E CB 0.126 29.851 29.700 0.042 0.000 0.755 59 E HN 0.176 nan 8.360 nan 0.000 0.453 60 D N 0.177 120.590 120.400 0.021 0.000 2.178 60 D HA -0.107 4.534 4.640 0.002 0.000 0.202 60 D C 1.790 178.076 176.300 -0.022 0.000 0.974 60 D CA 0.880 54.872 54.000 -0.013 0.000 0.841 60 D CB 0.011 40.782 40.800 -0.048 0.000 0.953 60 D HN 0.320 nan 8.370 nan 0.000 0.478 61 I N 0.227 120.804 120.570 0.012 0.000 2.286 61 I HA -0.181 3.990 4.170 0.002 0.000 0.245 61 I C 2.225 178.383 176.117 0.068 0.000 1.104 61 I CA 0.765 62.082 61.300 0.029 0.000 1.397 61 I CB -0.048 37.995 38.000 0.073 0.000 1.072 61 I HN -0.115 nan 8.210 nan 0.000 0.417 62 E N 1.141 121.406 120.200 0.108 0.000 2.038 62 E HA -0.277 4.074 4.350 0.002 0.000 0.195 62 E C 2.213 178.845 176.600 0.055 0.000 1.000 62 E CA 1.524 58.003 56.400 0.131 0.000 0.803 62 E CB -0.155 29.589 29.700 0.073 0.000 0.750 62 E HN 0.200 nan 8.360 nan 0.000 0.448 63 R N 0.535 121.038 120.500 0.005 0.000 2.096 63 R HA -0.230 4.111 4.340 0.002 0.000 0.240 63 R C 2.331 178.593 176.300 -0.063 0.000 1.139 63 R CA 2.095 58.165 56.100 -0.050 0.000 0.952 63 R CB -0.311 29.916 30.300 -0.121 0.000 0.854 63 R HN 0.273 nan 8.270 nan 0.000 0.436 64 E N -0.388 119.778 120.200 -0.056 0.000 2.150 64 E HA -0.133 4.218 4.350 0.002 0.000 0.193 64 E C 1.690 178.262 176.600 -0.046 0.000 0.985 64 E CA 1.275 57.650 56.400 -0.041 0.000 0.814 64 E CB 0.180 29.862 29.700 -0.029 0.000 0.752 64 E HN 0.295 nan 8.360 nan 0.000 0.466 65 V N 1.072 120.961 119.914 -0.042 0.000 2.407 65 V HA -0.224 3.897 4.120 0.002 0.000 0.245 65 V C 2.591 178.660 176.094 -0.041 0.000 1.041 65 V CA 1.658 63.920 62.300 -0.064 0.000 1.040 65 V CB -0.335 31.449 31.823 -0.065 0.000 0.671 65 V HN 0.445 nan 8.190 nan 0.000 0.455 66 S N 0.558 116.252 115.700 -0.009 0.000 2.356 66 S HA -0.188 4.283 4.470 0.002 0.000 0.223 66 S C 2.028 176.600 174.600 -0.047 0.000 1.032 66 S CA 1.513 59.705 58.200 -0.014 0.000 1.005 66 S CB -0.569 62.630 63.200 -0.002 0.000 0.867 66 S HN 0.366 nan 8.310 nan 0.000 0.449 67 I N 2.359 122.892 120.570 -0.063 0.000 2.091 67 I HA -0.161 4.010 4.170 0.002 0.000 0.239 67 I C 2.625 178.639 176.117 -0.171 0.000 1.061 67 I CA 1.397 62.640 61.300 -0.095 0.000 1.317 67 I CB -1.427 36.527 38.000 -0.078 0.000 1.031 67 I HN 0.337 nan 8.210 nan 0.000 0.401 68 L N 0.299 121.400 121.223 -0.205 0.000 2.079 68 L HA -0.241 4.100 4.340 0.002 0.000 0.210 68 L C 2.594 179.372 176.870 -0.154 0.000 1.081 68 L CA 1.444 56.131 54.840 -0.255 0.000 0.752 68 L CB -0.567 41.381 42.059 -0.186 0.000 0.896 68 L HN 0.274 nan 8.230 nan 0.000 0.433 69 K N 0.033 120.372 120.400 -0.101 0.000 2.217 69 K HA -0.205 4.116 4.320 0.002 0.000 0.202 69 K C 2.041 178.614 176.600 -0.044 0.000 1.051 69 K CA 1.121 57.369 56.287 -0.065 0.000 0.952 69 K CB 0.146 32.618 32.500 -0.046 0.000 0.736 69 K HN 0.290 nan 8.250 nan 0.000 0.453 70 E N 0.980 121.153 120.200 -0.045 0.000 2.086 70 E HA -0.052 4.299 4.350 0.002 0.000 0.190 70 E C 0.617 177.237 176.600 0.032 0.000 0.975 70 E CA 0.263 56.655 56.400 -0.014 0.000 0.813 70 E CB -0.110 29.576 29.700 -0.024 0.000 0.768 70 E HN 0.410 nan 8.360 nan 0.000 0.457 71 I N -0.219 120.363 120.570 0.020 0.000 2.754 71 I HA 0.085 4.256 4.170 0.002 0.000 0.285 71 I C -0.222 175.949 176.117 0.090 0.000 1.166 71 I CA -0.013 61.381 61.300 0.157 0.000 1.417 71 I CB 0.738 38.772 38.000 0.056 0.000 1.382 71 I HN -0.004 nan 8.210 nan 0.000 0.588 72 Q N 5.333 125.183 119.800 0.083 0.000 3.068 72 Q HA 0.282 4.623 4.340 0.002 0.000 0.209 72 Q C -1.836 173.991 176.000 -0.287 0.000 0.802 72 Q CA -0.498 55.264 55.803 -0.067 0.000 0.848 72 Q CB 0.662 29.390 28.738 -0.017 0.000 1.459 72 Q HN 0.929 nan 8.270 nan 0.000 0.455 73 H N 2.927 121.757 119.070 -0.400 0.000 3.046 73 H HA 0.315 4.872 4.556 0.002 0.000 0.363 73 H C -2.504 172.696 175.328 -0.213 0.000 1.203 73 H CA -1.588 54.170 56.048 -0.483 0.000 1.169 73 H CB 2.508 31.726 29.762 -0.908 0.000 1.851 73 H HN 0.317 nan 8.280 nan 0.000 0.546 74 P HA -0.077 nan 4.420 nan 0.000 0.219 74 P C 0.542 177.917 177.300 0.125 0.000 1.146 74 P CA 1.082 64.140 63.100 -0.070 0.000 0.808 74 P CB 0.400 31.999 31.700 -0.168 0.000 0.779 75 N N -0.524 118.406 118.700 0.384 0.000 2.276 75 N HA 0.083 4.825 4.740 0.002 0.000 0.212 75 N C -0.136 175.473 175.510 0.166 0.000 1.127 75 N CA 0.242 53.422 53.050 0.216 0.000 0.834 75 N CB 0.719 39.307 38.487 0.168 0.000 1.014 75 N HN 0.113 nan 8.380 nan 0.000 0.491 76 V N -1.670 118.352 119.914 0.180 0.000 2.709 76 V HA 0.503 4.624 4.120 0.002 0.000 0.308 76 V C 0.270 176.469 176.094 0.176 0.000 1.062 76 V CA -1.398 61.041 62.300 0.232 0.000 0.901 76 V CB 1.862 33.831 31.823 0.243 0.000 1.003 76 V HN -0.180 nan 8.190 nan 0.000 0.425 77 I N 4.195 124.913 120.570 0.247 0.000 2.948 77 I HA 0.444 4.615 4.170 0.002 0.000 0.290 77 I C 0.894 177.064 176.117 0.088 0.000 1.226 77 I CA 1.513 62.916 61.300 0.171 0.000 1.413 77 I CB 1.318 39.455 38.000 0.227 0.000 1.352 77 I HN 1.165 nan 8.210 nan 0.000 0.597 78 T N 5.708 120.305 114.554 0.073 0.000 2.863 78 T HA 0.549 4.900 4.350 0.002 0.000 0.285 78 T C -0.614 174.117 174.700 0.052 0.000 1.009 78 T CA -0.901 61.223 62.100 0.039 0.000 0.989 78 T CB 1.323 70.222 68.868 0.052 0.000 1.004 78 T HN 0.537 nan 8.240 nan 0.000 0.455 79 L N 2.400 123.628 121.223 0.008 0.000 2.290 79 L HA 0.449 4.790 4.340 0.002 0.000 0.284 79 L C 0.843 177.727 176.870 0.024 0.000 1.078 79 L CA -0.005 54.830 54.840 -0.008 0.000 0.815 79 L CB 0.736 42.752 42.059 -0.071 0.000 1.162 79 L HN 0.947 nan 8.230 nan 0.000 0.435 80 H N 3.189 122.187 119.070 -0.121 0.000 2.361 80 H HA 0.402 4.959 4.556 0.002 0.000 0.308 80 H C -0.206 175.021 175.328 -0.169 0.000 1.053 80 H CA 1.090 57.036 56.048 -0.170 0.000 1.377 80 H CB 0.655 30.170 29.762 -0.413 0.000 1.434 80 H HN 0.735 nan 8.280 nan 0.000 0.548 81 E N -0.837 119.225 120.200 -0.230 0.000 2.430 81 E HA 0.441 4.792 4.350 0.002 0.000 0.279 81 E C -1.606 174.830 176.600 -0.273 0.000 1.003 81 E CA -0.897 55.327 56.400 -0.293 0.000 0.801 81 E CB 3.261 32.825 29.700 -0.227 0.000 1.313 81 E HN -0.111 nan 8.360 nan 0.000 0.459 82 V N 2.108 121.780 119.914 -0.402 0.000 2.524 82 V HA 0.378 4.499 4.120 0.002 0.000 0.297 82 V C -1.504 174.305 176.094 -0.475 0.000 1.035 82 V CA -0.746 61.293 62.300 -0.435 0.000 0.867 82 V CB 0.653 32.107 31.823 -0.614 0.000 1.004 82 V HN 0.539 nan 8.190 nan 0.000 0.426 83 Y N 2.138 122.278 120.300 -0.266 0.000 2.487 83 Y HA 0.720 5.271 4.550 0.002 0.000 0.337 83 Y C 0.276 176.123 175.900 -0.087 0.000 1.076 83 Y CA -0.786 57.232 58.100 -0.136 0.000 1.115 83 Y CB 1.963 40.341 38.460 -0.136 0.000 1.235 83 Y HN 0.669 nan 8.280 nan 0.000 0.468 84 E N 2.916 123.229 120.200 0.187 0.000 2.290 84 E HA 0.315 4.666 4.350 0.002 0.000 0.274 84 E C -1.646 175.048 176.600 0.158 0.000 0.889 84 E CA -0.706 55.798 56.400 0.174 0.000 0.760 84 E CB 1.301 31.165 29.700 0.272 0.000 1.206 84 E HN 0.894 nan 8.360 nan 0.000 0.419 85 N N 3.007 121.788 118.700 0.135 0.000 3.002 85 N HA 0.299 5.040 4.740 0.002 0.000 0.331 85 N C 0.443 176.013 175.510 0.100 0.000 1.384 85 N CA -0.730 52.391 53.050 0.118 0.000 0.780 85 N CB 0.925 39.483 38.487 0.119 0.000 1.492 85 N HN 0.209 nan 8.380 nan 0.000 0.608 86 K N 0.049 120.499 120.400 0.084 0.000 2.059 86 K HA -0.157 4.164 4.320 0.002 0.000 0.212 86 K C 1.986 178.630 176.600 0.073 0.000 1.050 86 K CA 2.674 59.002 56.287 0.070 0.000 0.927 86 K CB -0.849 31.686 32.500 0.058 0.000 0.714 86 K HN 0.860 nan 8.250 nan 0.000 0.447 87 T N -2.308 112.294 114.554 0.081 0.000 3.034 87 T HA 0.061 4.412 4.350 0.002 0.000 0.248 87 T C 0.422 175.183 174.700 0.101 0.000 1.040 87 T CA -0.053 62.097 62.100 0.083 0.000 1.107 87 T CB 0.337 69.250 68.868 0.076 0.000 0.932 87 T HN -0.118 nan 8.240 nan 0.000 0.474 88 D N 0.244 120.716 120.400 0.120 0.000 2.423 88 D HA 0.642 5.283 4.640 0.002 0.000 0.235 88 D C -1.381 174.983 176.300 0.107 0.000 1.011 88 D CA -0.632 53.448 54.000 0.133 0.000 0.963 88 D CB 2.490 43.413 40.800 0.204 0.000 1.349 88 D HN 0.018 nan 8.370 nan 0.000 0.508 89 V N 1.940 121.895 119.914 0.067 0.000 2.350 89 V HA 0.348 4.469 4.120 0.002 0.000 0.285 89 V C -0.489 175.538 176.094 -0.110 0.000 1.014 89 V CA -0.615 61.684 62.300 -0.002 0.000 0.831 89 V CB 0.995 32.812 31.823 -0.008 0.000 1.000 89 V HN 0.322 nan 8.190 nan 0.000 0.433 90 I N 6.362 126.825 120.570 -0.179 0.000 2.331 90 I HA 0.391 4.562 4.170 0.002 0.000 0.292 90 I C -0.112 175.812 176.117 -0.321 0.000 0.998 90 I CA -0.019 61.056 61.300 -0.376 0.000 1.267 90 I CB 1.201 38.858 38.000 -0.572 0.000 1.386 90 I HN 0.337 nan 8.210 nan 0.000 0.476 91 L N 6.501 127.530 121.223 -0.323 0.000 2.276 91 L HA 0.448 4.789 4.340 0.002 0.000 0.286 91 L C -0.521 176.209 176.870 -0.234 0.000 1.024 91 L CA -0.694 53.992 54.840 -0.256 0.000 0.826 91 L CB 0.816 42.759 42.059 -0.193 0.000 1.211 91 L HN 0.379 nan 8.230 nan 0.000 0.422 92 I N 5.322 125.758 120.570 -0.224 0.000 2.406 92 I HA 0.210 4.381 4.170 0.002 0.000 0.293 92 I C 0.263 176.320 176.117 -0.100 0.000 1.101 92 I CA 0.245 61.408 61.300 -0.228 0.000 1.334 92 I CB 0.132 37.950 38.000 -0.302 0.000 1.421 92 I HN 0.479 nan 8.210 nan 0.000 0.513 93 L N 4.876 126.091 121.223 -0.014 0.000 2.334 93 L HA 0.408 4.749 4.340 0.002 0.000 0.270 93 L C 0.862 177.858 176.870 0.209 0.000 1.018 93 L CA -0.880 54.006 54.840 0.076 0.000 0.811 93 L CB 1.443 43.541 42.059 0.065 0.000 1.271 93 L HN 0.532 nan 8.230 nan 0.000 0.443 94 E N 1.609 121.930 120.200 0.202 0.000 2.452 94 E HA 0.033 4.384 4.350 0.002 0.000 0.261 94 E C -1.121 175.564 176.600 0.142 0.000 0.987 94 E CA -0.551 55.977 56.400 0.214 0.000 0.926 94 E CB 0.993 30.774 29.700 0.135 0.000 0.934 94 E HN 0.307 nan 8.360 nan 0.000 0.452 95 L N 5.676 126.949 121.223 0.082 0.000 2.275 95 L HA 0.312 4.653 4.340 0.002 0.000 0.288 95 L C -1.058 175.820 176.870 0.013 0.000 1.046 95 L CA -0.416 54.448 54.840 0.039 0.000 0.805 95 L CB 1.479 43.534 42.059 -0.006 0.000 1.193 95 L HN 0.366 nan 8.230 nan 0.000 0.426 96 V N 5.250 125.179 119.914 0.025 0.000 2.612 96 V HA 0.689 4.810 4.120 0.002 0.000 0.301 96 V C 0.750 176.847 176.094 0.004 0.000 1.046 96 V CA 0.348 62.656 62.300 0.013 0.000 0.946 96 V CB 1.404 33.241 31.823 0.023 0.000 1.003 96 V HN 0.994 nan 8.190 nan 0.000 0.459 97 A N 2.608 125.424 122.820 -0.007 0.000 2.312 97 A HA 0.363 4.684 4.320 0.002 0.000 0.215 97 A C 1.848 179.428 177.584 -0.006 0.000 1.256 97 A CA 0.742 52.775 52.037 -0.006 0.000 0.966 97 A CB 0.020 19.012 19.000 -0.013 0.000 1.053 97 A HN 0.957 nan 8.150 nan 0.000 0.510 98 G N -0.202 108.584 108.800 -0.023 0.000 2.559 98 G HA2 0.394 4.356 3.960 0.002 0.000 0.216 98 G HA3 0.394 4.356 3.960 0.002 0.000 0.216 98 G C 1.129 176.022 174.900 -0.011 0.000 1.126 98 G CA 0.783 45.857 45.100 -0.044 0.000 0.778 98 G HN 1.661 nan 8.290 nan 0.000 0.543 99 G N -0.305 108.500 108.800 0.008 0.000 2.632 99 G HA2 -0.207 3.754 3.960 0.002 0.000 0.224 99 G HA3 -0.207 3.754 3.960 0.002 0.000 0.224 99 G C -0.368 174.550 174.900 0.030 0.000 1.341 99 G CA -0.259 44.858 45.100 0.029 0.000 0.880 99 G HN 0.454 nan 8.290 nan 0.000 0.566 100 E N -0.131 120.099 120.200 0.051 0.000 2.313 100 E HA 0.358 4.709 4.350 0.002 0.000 0.276 100 E C 1.482 178.145 176.600 0.104 0.000 1.031 100 E CA -0.317 56.117 56.400 0.058 0.000 0.857 100 E CB 1.605 31.339 29.700 0.058 0.000 1.040 100 E HN 0.535 nan 8.360 nan 0.000 0.408 101 L N 3.662 124.949 121.223 0.105 0.000 2.013 101 L HA -0.223 4.118 4.340 0.002 0.000 0.212 101 L C 1.595 178.601 176.870 0.226 0.000 1.073 101 L CA 1.890 56.808 54.840 0.130 0.000 0.753 101 L CB -0.278 41.874 42.059 0.155 0.000 0.890 101 L HN 0.588 nan 8.230 nan 0.000 0.432 102 F N -0.033 119.899 119.950 -0.030 0.000 2.365 102 F HA -0.149 4.380 4.527 0.002 0.000 0.300 102 F C 2.335 178.133 175.800 -0.003 0.000 1.090 102 F CA 0.998 58.985 58.000 -0.022 0.000 1.408 102 F CB -0.764 38.234 39.000 -0.003 0.000 1.060 102 F HN 0.255 nan 8.300 nan 0.000 0.534 103 D N -0.972 119.543 120.400 0.192 0.000 2.162 103 D HA -0.153 4.488 4.640 0.002 0.000 0.203 103 D C 2.197 178.555 176.300 0.098 0.000 0.967 103 D CA 0.729 54.800 54.000 0.119 0.000 0.840 103 D CB -0.409 40.457 40.800 0.111 0.000 0.972 103 D HN 0.287 nan 8.370 nan 0.000 0.482 104 F N 1.130 121.056 119.950 -0.040 0.000 2.113 104 F HA -0.179 4.349 4.527 0.002 0.000 0.297 104 F C 1.961 177.688 175.800 -0.122 0.000 1.103 104 F CA 0.932 58.887 58.000 -0.075 0.000 1.248 104 F CB -0.017 38.927 39.000 -0.093 0.000 0.999 104 F HN -0.162 nan 8.300 nan 0.000 0.475 105 L N 0.839 121.941 121.223 -0.201 0.000 2.093 105 L HA -0.029 4.312 4.340 0.002 0.000 0.208 105 L C 2.280 178.984 176.870 -0.277 0.000 1.085 105 L CA 1.611 56.241 54.840 -0.350 0.000 0.755 105 L CB -1.521 40.317 42.059 -0.369 0.000 0.904 105 L HN 0.210 nan 8.230 nan 0.000 0.435 106 A N -1.143 121.568 122.820 -0.182 0.000 2.324 106 A HA 0.064 4.385 4.320 0.002 0.000 0.240 106 A C 1.466 178.984 177.584 -0.110 0.000 1.347 106 A CA 0.447 52.410 52.037 -0.122 0.000 1.036 106 A CB -0.614 18.354 19.000 -0.052 0.000 0.917 106 A HN 0.509 nan 8.150 nan 0.000 0.519 107 E N -0.628 119.468 120.200 -0.173 0.000 2.568 107 E HA 0.053 4.404 4.350 0.002 0.000 0.220 107 E C -0.061 176.432 176.600 -0.179 0.000 0.869 107 E CA -0.030 56.280 56.400 -0.149 0.000 1.268 107 E CB 0.553 30.165 29.700 -0.146 0.000 1.252 107 E HN 0.552 nan 8.360 nan 0.000 0.606 108 K N 1.172 121.428 120.400 -0.240 0.000 2.098 108 K HA 0.281 4.602 4.320 0.002 0.000 0.244 108 K C 0.431 176.948 176.600 -0.138 0.000 1.014 108 K CA -0.350 55.811 56.287 -0.211 0.000 0.917 108 K CB 1.343 33.679 32.500 -0.272 0.000 1.072 108 K HN -0.052 nan 8.250 nan 0.000 0.477 109 E N 0.735 120.872 120.200 -0.105 0.000 4.505 109 E HA -0.026 4.325 4.350 0.002 0.000 0.553 109 E C 0.083 176.636 176.600 -0.079 0.000 1.022 109 E CA -0.259 56.095 56.400 -0.078 0.000 3.619 109 E CB 0.054 29.718 29.700 -0.059 0.000 2.034 109 E HN 0.617 nan 8.360 nan 0.000 0.479 110 S N 0.627 116.290 115.700 -0.062 0.000 2.568 110 S HA 0.059 4.530 4.470 0.002 0.000 0.282 110 S C -0.160 174.406 174.600 -0.058 0.000 1.338 110 S CA -0.567 57.598 58.200 -0.059 0.000 1.045 110 S CB 0.443 63.615 63.200 -0.047 0.000 0.873 110 S HN 0.322 nan 8.310 nan 0.000 0.516 111 L N 3.700 124.888 121.223 -0.057 0.000 2.353 111 L HA 0.357 4.699 4.340 0.002 0.000 0.270 111 L C 0.031 176.891 176.870 -0.018 0.000 1.003 111 L CA -0.087 54.730 54.840 -0.039 0.000 0.862 111 L CB 0.621 42.643 42.059 -0.060 0.000 1.221 111 L HN 0.992 nan 8.230 nan 0.000 0.430 112 T N 3.004 117.555 114.554 -0.006 0.000 2.939 112 T HA -0.115 4.236 4.350 0.002 0.000 0.312 112 T C 1.415 176.125 174.700 0.016 0.000 1.064 112 T CA 0.498 62.598 62.100 -0.001 0.000 1.136 112 T CB 0.567 69.431 68.868 -0.006 0.000 1.035 112 T HN 0.666 nan 8.240 nan 0.000 0.538 113 E N 1.600 121.818 120.200 0.031 0.000 2.267 113 E HA -0.189 4.162 4.350 0.002 0.000 0.197 113 E C 1.605 178.232 176.600 0.046 0.000 0.998 113 E CA 1.368 57.820 56.400 0.086 0.000 0.830 113 E CB 0.152 29.936 29.700 0.140 0.000 0.751 113 E HN 0.749 nan 8.360 nan 0.000 0.491 114 E N -0.043 120.146 120.200 -0.018 0.000 2.190 114 E HA -0.082 4.269 4.350 0.002 0.000 0.191 114 E C 1.775 178.324 176.600 -0.085 0.000 0.978 114 E CA 0.467 56.807 56.400 -0.101 0.000 0.839 114 E CB 0.090 29.734 29.700 -0.094 0.000 0.787 114 E HN 0.321 nan 8.360 nan 0.000 0.473 115 E N 0.825 121.012 120.200 -0.022 0.000 2.268 115 E HA -0.129 4.223 4.350 0.002 0.000 0.195 115 E C 1.864 178.534 176.600 0.118 0.000 0.995 115 E CA 0.761 57.171 56.400 0.018 0.000 0.836 115 E CB 0.029 29.762 29.700 0.056 0.000 0.763 115 E HN 0.198 nan 8.360 nan 0.000 0.491 116 A N 0.638 123.527 122.820 0.114 0.000 1.943 116 A HA -0.039 4.282 4.320 0.002 0.000 0.213 116 A C 2.282 179.943 177.584 0.129 0.000 1.181 116 A CA 0.879 53.043 52.037 0.212 0.000 0.653 116 A CB -0.384 18.691 19.000 0.125 0.000 0.833 116 A HN 0.090 nan 8.150 nan 0.000 0.451 117 T N -0.078 114.428 114.554 -0.080 0.000 2.849 117 T HA -0.144 4.207 4.350 0.002 0.000 0.270 117 T C 1.698 176.267 174.700 -0.218 0.000 1.066 117 T CA 1.566 63.482 62.100 -0.308 0.000 1.130 117 T CB -0.160 68.308 68.868 -0.667 0.000 0.864 117 T HN 0.654 nan 8.240 nan 0.000 0.481 118 E N -0.343 119.746 120.200 -0.184 0.000 2.150 118 E HA -0.073 4.278 4.350 0.002 0.000 0.193 118 E C 1.509 177.958 176.600 -0.251 0.000 0.985 118 E CA 0.805 57.049 56.400 -0.259 0.000 0.814 118 E CB -0.052 29.434 29.700 -0.356 0.000 0.752 118 E HN 0.513 nan 8.360 nan 0.000 0.466 119 F N 0.405 120.339 119.950 -0.027 0.000 2.187 119 F HA -0.098 4.430 4.527 0.002 0.000 0.295 119 F C 2.196 178.011 175.800 0.024 0.000 1.091 119 F CA 0.511 58.521 58.000 0.016 0.000 1.308 119 F CB -0.314 38.718 39.000 0.053 0.000 1.030 119 F HN 0.099 nan 8.300 nan 0.000 0.487 120 L N 0.481 121.825 121.223 0.202 0.000 2.191 120 L HA -0.219 4.122 4.340 0.002 0.000 0.212 120 L C 2.203 179.111 176.870 0.064 0.000 1.103 120 L CA 1.689 56.617 54.840 0.147 0.000 0.769 120 L CB -0.584 41.557 42.059 0.138 0.000 0.908 120 L HN 0.156 nan 8.230 nan 0.000 0.438 121 K N -0.206 120.183 120.400 -0.018 0.000 2.057 121 K HA -0.187 4.134 4.320 0.002 0.000 0.207 121 K C 2.137 178.744 176.600 0.012 0.000 1.049 121 K CA 1.389 57.649 56.287 -0.045 0.000 0.931 121 K CB 0.013 32.450 32.500 -0.106 0.000 0.714 121 K HN 0.387 nan 8.250 nan 0.000 0.440 122 Q N 0.068 119.885 119.800 0.028 0.000 2.030 122 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 122 Q C 2.180 178.224 176.000 0.073 0.000 0.986 122 Q CA 1.965 57.803 55.803 0.059 0.000 0.843 122 Q CB -0.271 28.512 28.738 0.075 0.000 0.904 122 Q HN 0.355 nan 8.270 nan 0.000 0.420 123 I N 0.897 121.518 120.570 0.085 0.000 2.091 123 I HA -0.348 3.823 4.170 0.002 0.000 0.239 123 I C 2.357 178.500 176.117 0.043 0.000 1.061 123 I CA 1.289 62.625 61.300 0.061 0.000 1.317 123 I CB -0.456 37.593 38.000 0.080 0.000 1.031 123 I HN 0.211 nan 8.210 nan 0.000 0.401 124 L N 0.451 121.712 121.223 0.063 0.000 2.089 124 L HA -0.299 4.042 4.340 0.002 0.000 0.213 124 L C 2.378 179.287 176.870 0.065 0.000 1.079 124 L CA 1.374 56.248 54.840 0.057 0.000 0.758 124 L CB -0.955 41.144 42.059 0.068 0.000 0.891 124 L HN 0.402 nan 8.230 nan 0.000 0.433 125 N N 0.438 119.185 118.700 0.079 0.000 2.039 125 N HA -0.141 4.600 4.740 0.002 0.000 0.193 125 N C 1.882 177.396 175.510 0.007 0.000 1.044 125 N CA 1.709 54.839 53.050 0.133 0.000 0.847 125 N CB -0.823 37.762 38.487 0.163 0.000 1.030 125 N HN 0.362 nan 8.380 nan 0.000 0.422 126 G N 1.271 110.011 108.800 -0.100 0.000 2.476 126 G HA2 -0.229 3.732 3.960 0.002 0.000 0.218 126 G HA3 -0.229 3.732 3.960 0.002 0.000 0.218 126 G C 1.725 176.606 174.900 -0.032 0.000 1.164 126 G CA 1.303 46.288 45.100 -0.193 0.000 0.768 126 G HN 0.230 nan 8.290 nan 0.000 0.560 127 V N -0.108 119.789 119.914 -0.028 0.000 2.343 127 V HA -0.197 3.924 4.120 0.002 0.000 0.247 127 V C 2.301 178.324 176.094 -0.118 0.000 1.051 127 V CA 1.714 63.952 62.300 -0.103 0.000 1.036 127 V CB -0.811 30.890 31.823 -0.204 0.000 0.654 127 V HN 0.454 nan 8.190 nan 0.000 0.451 128 Y N 0.554 120.764 120.300 -0.151 0.000 2.114 128 Y HA -0.337 4.215 4.550 0.002 0.000 0.282 128 Y C 2.510 178.422 175.900 0.020 0.000 1.165 128 Y CA 1.767 59.829 58.100 -0.064 0.000 1.148 128 Y CB -0.958 37.504 38.460 0.004 0.000 0.972 128 Y HN 0.382 nan 8.280 nan 0.000 0.504 129 Y N 0.208 120.399 120.300 -0.183 0.000 2.030 129 Y HA -0.311 4.240 4.550 0.002 0.000 0.274 129 Y C 2.365 178.206 175.900 -0.098 0.000 1.153 129 Y CA 2.343 60.307 58.100 -0.227 0.000 1.115 129 Y CB -0.957 37.331 38.460 -0.287 0.000 0.969 129 Y HN 0.161 nan 8.280 nan 0.000 0.488 130 L N -0.419 120.766 121.223 -0.063 0.000 2.021 130 L HA -0.367 3.974 4.340 0.002 0.000 0.215 130 L C 2.609 179.491 176.870 0.019 0.000 1.074 130 L CA 2.111 56.937 54.840 -0.023 0.000 0.760 130 L CB -0.957 41.247 42.059 0.241 0.000 0.889 130 L HN 0.449 nan 8.230 nan 0.000 0.433 131 H N -1.258 117.769 119.070 -0.072 0.000 2.387 131 H HA -0.131 4.426 4.556 0.002 0.000 0.299 131 H C 2.537 177.802 175.328 -0.105 0.000 1.090 131 H CA 1.005 57.024 56.048 -0.048 0.000 1.332 131 H CB 0.167 29.954 29.762 0.042 0.000 1.386 131 H HN 0.336 nan 8.280 nan 0.000 0.516 132 S N 0.745 116.396 115.700 -0.083 0.000 2.370 132 S HA -0.098 4.373 4.470 0.002 0.000 0.226 132 S C 1.730 176.230 174.600 -0.168 0.000 1.033 132 S CA 0.686 58.783 58.200 -0.172 0.000 1.011 132 S CB -0.039 62.953 63.200 -0.346 0.000 0.852 132 S HN 0.254 nan 8.310 nan 0.000 0.457 133 L N 1.619 122.693 121.223 -0.249 0.000 2.645 133 L HA 0.189 4.530 4.340 0.002 0.000 0.235 133 L C 0.480 177.285 176.870 -0.109 0.000 1.150 133 L CA 0.787 55.506 54.840 -0.201 0.000 0.911 133 L CB -1.514 40.368 42.059 -0.295 0.000 1.077 133 L HN 0.335 nan 8.230 nan 0.000 0.438 134 Q N 0.015 119.767 119.800 -0.081 0.000 2.475 134 Q HA -0.194 4.147 4.340 0.002 0.000 0.280 134 Q C -0.124 175.838 176.000 -0.064 0.000 1.234 134 Q CA 0.850 56.615 55.803 -0.063 0.000 0.873 134 Q CB -1.742 26.978 28.738 -0.030 0.000 1.256 134 Q HN 0.449 nan 8.270 nan 0.000 0.475 135 I N 0.354 120.889 120.570 -0.057 0.000 2.339 135 I HA 0.493 4.664 4.170 0.002 0.000 0.290 135 I C 0.521 176.606 176.117 -0.053 0.000 0.994 135 I CA -0.597 60.690 61.300 -0.021 0.000 1.191 135 I CB 1.707 39.726 38.000 0.032 0.000 1.343 135 I HN 0.143 nan 8.210 nan 0.000 0.458 136 A N 5.356 128.058 122.820 -0.197 0.000 2.276 136 A HA 0.228 4.549 4.320 0.002 0.000 0.300 136 A C 0.877 178.288 177.584 -0.288 0.000 1.235 136 A CA -0.343 51.409 52.037 -0.475 0.000 0.867 136 A CB 0.165 18.473 19.000 -1.154 0.000 1.137 136 A HN 0.874 nan 8.150 nan 0.000 0.527 137 H N 2.658 121.644 119.070 -0.139 0.000 2.363 137 H HA -0.123 4.435 4.556 0.002 0.000 0.301 137 H C 0.296 175.684 175.328 0.100 0.000 1.074 137 H CA 2.238 58.285 56.048 -0.002 0.000 1.354 137 H CB -0.098 29.648 29.762 -0.027 0.000 1.397 137 H HN 0.916 nan 8.280 nan 0.000 0.516 138 F N -0.542 119.517 119.950 0.181 0.000 2.935 138 F HA -0.291 4.237 4.527 0.002 0.000 0.317 138 F C 0.250 176.117 175.800 0.112 0.000 0.699 138 F CA 0.772 58.834 58.000 0.105 0.000 1.127 138 F CB -0.893 38.126 39.000 0.032 0.000 1.491 138 F HN 0.281 nan 8.300 nan 0.000 0.337 139 D N 0.810 121.466 120.400 0.427 0.000 2.914 139 D HA 0.263 4.904 4.640 0.002 0.000 0.349 139 D C -0.191 176.240 176.300 0.219 0.000 1.540 139 D CA -0.008 54.160 54.000 0.279 0.000 0.778 139 D CB 0.134 41.016 40.800 0.135 0.000 1.213 139 D HN 0.109 nan 8.370 nan 0.000 0.451 140 L N 2.149 123.456 121.223 0.139 0.000 2.433 140 L HA 0.251 4.592 4.340 0.002 0.000 0.275 140 L C 0.332 177.071 176.870 -0.218 0.000 1.128 140 L CA 0.485 55.240 54.840 -0.142 0.000 0.875 140 L CB 0.115 42.114 42.059 -0.099 0.000 1.171 140 L HN 0.100 nan 8.230 nan 0.000 0.463 141 K N 2.493 122.659 120.400 -0.391 0.000 2.598 141 K HA 0.384 4.705 4.320 0.002 0.000 0.271 141 K C -2.847 173.362 176.600 -0.653 0.000 0.947 141 K CA -1.508 54.315 56.287 -0.773 0.000 0.854 141 K CB 1.493 33.453 32.500 -0.900 0.000 1.401 141 K HN -0.114 nan 8.250 nan 0.000 0.415 142 P HA -0.353 nan 4.420 nan 0.000 0.221 142 P C 0.961 178.018 177.300 -0.406 0.000 1.160 142 P CA 2.027 64.697 63.100 -0.718 0.000 0.933 142 P CB 0.143 31.317 31.700 -0.877 0.000 0.793 143 E N -1.329 118.683 120.200 -0.313 0.000 2.219 143 E HA -0.229 4.122 4.350 0.002 0.000 0.198 143 E C 0.959 177.479 176.600 -0.134 0.000 0.998 143 E CA 0.962 57.266 56.400 -0.160 0.000 0.818 143 E CB -0.342 29.299 29.700 -0.099 0.000 0.741 143 E HN 0.201 nan 8.360 nan 0.000 0.477 144 N N -0.012 118.579 118.700 -0.182 0.000 2.270 144 N HA 0.119 4.860 4.740 0.002 0.000 0.198 144 N C -0.484 174.940 175.510 -0.142 0.000 1.117 144 N CA 0.297 53.263 53.050 -0.140 0.000 0.845 144 N CB 0.632 39.028 38.487 -0.152 0.000 0.980 144 N HN 0.167 nan 8.380 nan 0.000 0.486 145 I N 1.338 121.822 120.570 -0.144 0.000 2.428 145 I HA 0.267 4.438 4.170 0.002 0.000 0.279 145 I C 0.037 176.133 176.117 -0.034 0.000 1.040 145 I CA -0.089 61.157 61.300 -0.092 0.000 1.171 145 I CB 0.676 38.612 38.000 -0.108 0.000 1.312 145 I HN -0.249 nan 8.210 nan 0.000 0.470 146 M N 5.099 124.692 119.600 -0.011 0.000 2.799 146 M HA 0.623 5.104 4.480 0.002 0.000 0.274 146 M C -0.800 175.499 176.300 -0.001 0.000 1.137 146 M CA -0.837 54.464 55.300 0.001 0.000 0.897 146 M CB 1.833 34.436 32.600 0.006 0.000 1.567 146 M HN 0.270 nan 8.290 nan 0.000 0.536 147 L N 0.807 122.016 121.223 -0.024 0.000 2.362 147 L HA 0.342 4.683 4.340 0.002 0.000 0.275 147 L C 0.709 177.552 176.870 -0.045 0.000 0.998 147 L CA -0.389 54.417 54.840 -0.056 0.000 0.820 147 L CB 1.959 43.918 42.059 -0.166 0.000 1.270 147 L HN 0.717 nan 8.230 nan 0.000 0.415 148 L N 1.020 122.224 121.223 -0.031 0.000 1.990 148 L HA -0.075 4.266 4.340 0.002 0.000 0.213 148 L C 0.166 177.012 176.870 -0.039 0.000 1.072 148 L CA 1.811 56.637 54.840 -0.023 0.000 0.755 148 L CB 0.213 42.261 42.059 -0.017 0.000 0.889 148 L HN 0.737 nan 8.230 nan 0.000 0.432 149 D N -2.314 118.049 120.400 -0.061 0.000 2.977 149 D HA 0.134 4.775 4.640 0.002 0.000 0.220 149 D C 0.014 176.248 176.300 -0.110 0.000 1.267 149 D CA -0.503 53.459 54.000 -0.062 0.000 0.884 149 D CB 1.395 42.169 40.800 -0.043 0.000 1.667 149 D HN 0.188 nan 8.370 nan 0.000 0.536 150 R N 1.651 122.089 120.500 -0.105 0.000 2.334 150 R HA 0.229 4.570 4.340 0.002 0.000 0.216 150 R C -0.420 175.873 176.300 -0.011 0.000 0.905 150 R CA -0.237 55.761 56.100 -0.170 0.000 1.064 150 R CB 0.108 30.342 30.300 -0.111 0.000 1.046 150 R HN 0.049 nan 8.270 nan 0.000 0.508 151 N N 2.048 120.751 118.700 0.005 0.000 3.170 151 N HA 0.141 4.882 4.740 0.002 0.000 0.305 151 N C -0.629 174.894 175.510 0.022 0.000 1.499 151 N CA -0.055 53.018 53.050 0.038 0.000 1.110 151 N CB 1.549 40.055 38.487 0.031 0.000 1.390 151 N HN 0.151 nan 8.380 nan 0.000 0.508 152 V N -3.111 116.816 119.914 0.022 0.000 3.216 152 V HA 0.522 4.643 4.120 0.002 0.000 0.302 152 V C -1.998 174.112 176.094 0.026 0.000 1.286 152 V CA -1.557 60.749 62.300 0.011 0.000 1.048 152 V CB 1.514 33.328 31.823 -0.014 0.000 1.081 152 V HN -0.134 nan 8.190 nan 0.000 0.442 153 P HA -0.021 nan 4.420 nan 0.000 0.213 153 P C 0.015 177.319 177.300 0.006 0.000 1.170 153 P CA 1.540 64.647 63.100 0.013 0.000 0.902 153 P CB 0.068 31.765 31.700 -0.006 0.000 0.789 154 K N -0.113 120.271 120.400 -0.026 0.000 2.540 154 K HA 0.271 4.592 4.320 0.002 0.000 0.218 154 K C -2.489 174.075 176.600 -0.061 0.000 1.017 154 K CA -1.629 54.619 56.287 -0.065 0.000 1.029 154 K CB 1.071 33.511 32.500 -0.099 0.000 1.348 154 K HN 0.155 nan 8.250 nan 0.000 0.508 155 P HA 0.024 nan 4.420 nan 0.000 0.264 155 P C -0.561 176.734 177.300 -0.007 0.000 1.193 155 P CA 0.010 63.077 63.100 -0.055 0.000 0.763 155 P CB 0.723 32.316 31.700 -0.179 0.000 0.810 156 R N 2.273 122.764 120.500 -0.015 0.000 2.410 156 R HA 0.373 4.714 4.340 0.002 0.000 0.288 156 R C 0.585 176.910 176.300 0.042 0.000 1.051 156 R CA -0.759 55.350 56.100 0.015 0.000 1.021 156 R CB 0.329 30.631 30.300 0.003 0.000 1.032 156 R HN 0.497 nan 8.270 nan 0.000 0.481 157 I N -0.904 119.716 120.570 0.084 0.000 2.577 157 I HA 0.430 4.601 4.170 0.002 0.000 0.300 157 I C -0.540 175.616 176.117 0.066 0.000 0.990 157 I CA -0.282 61.069 61.300 0.084 0.000 1.283 157 I CB 1.138 39.217 38.000 0.132 0.000 1.411 157 I HN 0.216 nan 8.210 nan 0.000 0.515 158 K N 5.601 126.033 120.400 0.052 0.000 2.482 158 K HA 0.520 4.841 4.320 0.002 0.000 0.251 158 K C -1.271 175.357 176.600 0.047 0.000 0.936 158 K CA -0.456 55.871 56.287 0.067 0.000 0.791 158 K CB 2.417 34.958 32.500 0.068 0.000 1.213 158 K HN 0.667 nan 8.250 nan 0.000 0.428 159 I N 5.251 125.862 120.570 0.068 0.000 2.308 159 I HA 0.118 4.289 4.170 0.002 0.000 0.293 159 I C 1.795 177.968 176.117 0.093 0.000 1.078 159 I CA -0.106 61.181 61.300 -0.021 0.000 1.292 159 I CB 0.324 38.270 38.000 -0.090 0.000 1.423 159 I HN 0.619 nan 8.210 nan 0.000 0.493 160 I N 0.824 121.418 120.570 0.039 0.000 3.030 160 I HA 0.209 4.380 4.170 0.002 0.000 0.270 160 I C 0.458 176.660 176.117 0.142 0.000 1.211 160 I CA 0.512 61.884 61.300 0.120 0.000 1.479 160 I CB 0.062 38.106 38.000 0.074 0.000 1.105 160 I HN 0.381 nan 8.210 nan 0.000 0.447 161 D N 0.274 120.677 120.400 0.006 0.000 2.198 161 D HA 0.394 5.036 4.640 0.002 0.000 0.247 161 D C -0.718 175.439 176.300 -0.238 0.000 1.010 161 D CA -0.592 53.416 54.000 0.012 0.000 0.880 161 D CB 1.652 42.454 40.800 0.003 0.000 1.209 161 D HN 0.125 nan 8.370 nan 0.000 0.451 162 F N 0.446 120.397 119.950 0.001 0.000 2.837 162 F HA 0.293 4.821 4.527 0.002 0.000 0.328 162 F C 1.745 177.459 175.800 -0.144 0.000 1.173 162 F CA -0.516 57.408 58.000 -0.128 0.000 1.160 162 F CB 1.044 40.011 39.000 -0.055 0.000 1.115 162 F HN 0.520 nan 8.300 nan 0.000 0.512 163 G N 0.721 109.512 108.800 -0.014 0.000 2.446 163 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 163 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 163 G C 1.441 176.305 174.900 -0.059 0.000 1.168 163 G CA 0.865 45.946 45.100 -0.031 0.000 0.771 163 G HN 0.349 nan 8.290 nan 0.000 0.551 164 L N 0.994 122.179 121.223 -0.063 0.000 2.591 164 L HA 0.347 4.688 4.340 0.002 0.000 0.228 164 L C 1.625 178.597 176.870 0.171 0.000 1.133 164 L CA -0.365 54.492 54.840 0.029 0.000 0.880 164 L CB -0.229 41.856 42.059 0.043 0.000 1.033 164 L HN 0.196 nan 8.230 nan 0.000 0.450 165 A N 0.306 123.126 122.820 -0.001 0.000 2.548 165 A HA 0.112 4.433 4.320 0.002 0.000 0.247 165 A C -0.255 177.351 177.584 0.036 0.000 1.067 165 A CA 0.507 52.579 52.037 0.059 0.000 0.757 165 A CB -0.284 18.800 19.000 0.140 0.000 0.996 165 A HN 0.296 nan 8.150 nan 0.000 0.504 166 H N 1.519 120.674 119.070 0.141 0.000 2.600 166 H HA 0.339 4.896 4.556 0.002 0.000 0.357 166 H C -0.692 174.677 175.328 0.068 0.000 1.106 166 H CA -0.869 55.267 56.048 0.148 0.000 1.193 166 H CB 1.985 31.936 29.762 0.315 0.000 1.594 166 H HN 0.631 nan 8.280 nan 0.000 0.526 167 K N 3.581 124.070 120.400 0.149 0.000 2.267 167 K HA 0.247 4.568 4.320 0.002 0.000 0.282 167 K C -0.364 176.309 176.600 0.121 0.000 1.078 167 K CA -0.392 55.947 56.287 0.087 0.000 0.903 167 K CB -0.159 32.372 32.500 0.051 0.000 1.111 167 K HN 0.469 nan 8.250 nan 0.000 0.475 168 I N 4.819 125.437 120.570 0.080 0.000 2.576 168 I HA -0.022 4.149 4.170 0.002 0.000 0.288 168 I C -0.083 176.088 176.117 0.089 0.000 1.126 168 I CA 0.471 61.823 61.300 0.086 0.000 1.362 168 I CB 0.199 38.220 38.000 0.034 0.000 1.419 168 I HN 0.511 nan 8.210 nan 0.000 0.533 169 D N 7.075 127.540 120.400 0.108 0.000 2.193 169 D HA 0.161 4.802 4.640 0.002 0.000 0.244 169 D C -0.211 176.167 176.300 0.129 0.000 1.064 169 D CA -0.450 53.621 54.000 0.119 0.000 0.845 169 D CB 1.827 42.692 40.800 0.109 0.000 1.148 169 D HN 0.233 nan 8.370 nan 0.000 0.464 170 F N 2.099 122.064 119.950 0.025 0.000 2.607 170 F HA 0.270 4.799 4.527 0.002 0.000 0.374 170 F C 1.217 177.029 175.800 0.020 0.000 1.104 170 F CA 1.460 59.472 58.000 0.020 0.000 1.296 170 F CB 0.290 39.298 39.000 0.013 0.000 1.085 170 F HN 0.610 nan 8.300 nan 0.000 0.584 171 G N 4.556 112.869 108.800 -0.812 0.000 2.952 171 G HA2 -0.232 3.729 3.960 0.002 0.000 0.226 171 G HA3 -0.232 3.729 3.960 0.002 0.000 0.226 171 G C -0.479 174.253 174.900 -0.280 0.000 1.462 171 G CA -0.173 44.588 45.100 -0.565 0.000 1.157 171 G HN 0.891 nan 8.290 nan 0.000 0.544 172 N N 2.538 121.152 118.700 -0.144 0.000 2.503 172 N HA 0.493 5.234 4.740 0.002 0.000 0.267 172 N C -0.057 175.419 175.510 -0.057 0.000 1.214 172 N CA 0.984 53.976 53.050 -0.097 0.000 0.959 172 N CB 1.186 39.628 38.487 -0.074 0.000 1.142 172 N HN 0.728 nan 8.380 nan 0.000 0.455 173 E N 0.741 120.912 120.200 -0.048 0.000 2.393 173 E HA 0.487 4.838 4.350 0.002 0.000 0.265 173 E C -1.395 175.214 176.600 0.015 0.000 0.941 173 E CA -0.644 55.764 56.400 0.013 0.000 0.801 173 E CB 0.722 30.430 29.700 0.012 0.000 1.313 173 E HN 0.323 nan 8.360 nan 0.000 0.435 174 F N -0.078 119.833 119.950 -0.065 0.000 2.497 174 F HA 0.533 5.061 4.527 0.001 0.000 0.331 174 F C 0.777 176.493 175.800 -0.140 0.000 1.060 174 F CA -0.724 57.203 58.000 -0.123 0.000 0.989 174 F CB 1.733 40.587 39.000 -0.244 0.000 1.245 174 F HN 0.505 nan 8.300 nan 0.000 0.486 175 K N 0.313 120.953 120.400 0.400 0.000 2.567 175 K HA 0.075 4.396 4.320 0.002 0.000 0.199 175 K C 1.219 177.895 176.600 0.126 0.000 1.412 175 K CA -0.152 56.229 56.287 0.156 0.000 1.020 175 K CB -0.003 32.540 32.500 0.073 0.000 1.487 175 K HN 0.426 nan 8.250 nan 0.000 0.531 176 N N 2.523 121.393 118.700 0.283 0.000 2.093 176 N HA -0.067 4.674 4.740 0.002 0.000 0.186 176 N C 0.566 176.043 175.510 -0.055 0.000 1.080 176 N CA 1.228 54.381 53.050 0.172 0.000 0.891 176 N CB -0.220 38.441 38.487 0.289 0.000 1.050 176 N HN 0.206 nan 8.380 nan 0.000 0.444 177 I N -0.277 120.179 120.570 -0.191 0.000 2.831 177 I HA -0.268 3.903 4.170 0.002 0.000 0.126 177 I C -1.183 174.814 176.117 -0.200 0.000 0.894 177 I CA 0.107 61.183 61.300 -0.373 0.000 2.782 177 I CB -1.920 35.504 38.000 -0.960 0.000 0.649 177 I HN 0.181 nan 8.210 nan 0.000 0.351 178 F N 3.785 123.601 119.950 -0.223 0.000 2.576 178 F HA 0.977 5.505 4.527 0.002 0.000 0.313 178 F C 0.400 176.171 175.800 -0.049 0.000 1.078 178 F CA -0.661 57.244 58.000 -0.158 0.000 0.921 178 F CB 1.030 39.935 39.000 -0.157 0.000 1.232 178 F HN 0.193 nan 8.300 nan 0.000 0.459 179 G N 0.649 109.332 108.800 -0.196 0.000 3.271 179 G HA2 0.380 4.341 3.960 0.002 0.000 0.174 179 G HA3 0.380 4.341 3.960 0.002 0.000 0.174 179 G C -0.854 173.900 174.900 -0.242 0.000 1.385 179 G CA -0.604 44.349 45.100 -0.245 0.000 0.979 179 G HN 0.748 nan 8.290 nan 0.000 0.610 180 T N 2.915 117.459 114.554 -0.016 0.000 2.829 180 T HA 0.216 4.567 4.350 0.002 0.000 0.293 180 T C -1.471 173.286 174.700 0.094 0.000 0.970 180 T CA -0.356 61.783 62.100 0.065 0.000 1.168 180 T CB 1.607 70.621 68.868 0.243 0.000 0.911 180 T HN 0.090 nan 8.240 nan 0.000 0.535 181 P HA -0.159 nan 4.420 nan 0.000 0.216 181 P C 1.445 178.733 177.300 -0.019 0.000 1.153 181 P CA 0.841 63.970 63.100 0.049 0.000 0.858 181 P CB 0.199 31.924 31.700 0.042 0.000 0.789 182 E N -1.527 118.591 120.200 -0.136 0.000 2.209 182 E HA -0.181 4.170 4.350 0.002 0.000 0.196 182 E C 0.801 177.091 176.600 -0.517 0.000 0.993 182 E CA 1.029 57.191 56.400 -0.398 0.000 0.819 182 E CB -0.271 28.998 29.700 -0.718 0.000 0.745 182 E HN 0.289 nan 8.360 nan 0.000 0.477 183 F N -0.348 119.691 119.950 0.148 0.000 2.728 183 F HA 0.139 4.667 4.527 0.002 0.000 0.314 183 F C 0.618 176.566 175.800 0.248 0.000 1.094 183 F CA -0.627 57.492 58.000 0.200 0.000 1.217 183 F CB 0.592 39.664 39.000 0.121 0.000 1.056 183 F HN -0.161 nan 8.300 nan 0.000 0.577 184 V N -0.069 120.004 119.914 0.264 0.000 3.051 184 V HA 0.718 4.839 4.120 0.002 0.000 0.306 184 V C 0.364 176.361 176.094 -0.162 0.000 1.083 184 V CA -1.272 61.109 62.300 0.134 0.000 1.104 184 V CB 0.627 32.522 31.823 0.119 0.000 1.027 184 V HN 0.088 nan 8.190 nan 0.000 0.483 185 A N 3.711 126.311 122.820 -0.366 0.000 2.279 185 A HA 0.736 5.057 4.320 0.002 0.000 0.303 185 A C -0.961 176.124 177.584 -0.831 0.000 1.108 185 A CA -1.632 49.785 52.037 -1.033 0.000 0.830 185 A CB 0.600 19.247 19.000 -0.589 0.000 1.106 185 A HN 0.780 nan 8.150 nan 0.000 0.493 186 P HA -0.227 nan 4.420 nan 0.000 0.216 186 P C 0.651 177.677 177.300 -0.456 0.000 1.150 186 P CA 1.750 64.448 63.100 -0.670 0.000 0.843 186 P CB 0.114 31.431 31.700 -0.638 0.000 0.787 187 E N -0.044 119.929 120.200 -0.379 0.000 2.097 187 E HA -0.172 4.179 4.350 0.002 0.000 0.196 187 E C 2.242 178.660 176.600 -0.303 0.000 1.000 187 E CA 1.081 57.328 56.400 -0.255 0.000 0.804 187 E CB -1.058 28.549 29.700 -0.155 0.000 0.740 187 E HN 0.314 nan 8.360 nan 0.000 0.454 188 I N 0.152 120.515 120.570 -0.346 0.000 2.133 188 I HA -0.261 3.910 4.170 0.002 0.000 0.238 188 I C 2.139 177.821 176.117 -0.724 0.000 1.074 188 I CA 0.876 61.922 61.300 -0.423 0.000 1.342 188 I CB -0.312 37.523 38.000 -0.275 0.000 1.053 188 I HN 0.014 nan 8.210 nan 0.000 0.404 189 V N 1.309 120.837 119.914 -0.643 0.000 2.324 189 V HA -0.298 3.823 4.120 0.002 0.000 0.250 189 V C 1.505 177.073 176.094 -0.876 0.000 1.060 189 V CA 1.925 63.782 62.300 -0.738 0.000 1.042 189 V CB -0.858 30.693 31.823 -0.452 0.000 0.650 189 V HN 0.498 nan 8.190 nan 0.000 0.450 190 N N -0.775 117.588 118.700 -0.562 0.000 2.362 190 N HA 0.030 4.771 4.740 0.002 0.000 0.204 190 N C -0.222 175.169 175.510 -0.198 0.000 1.166 190 N CA -0.014 52.844 53.050 -0.321 0.000 0.831 190 N CB -0.235 38.135 38.487 -0.195 0.000 1.008 190 N HN 0.605 nan 8.380 nan 0.000 0.472 191 Y N 0.502 120.667 120.300 -0.225 0.000 2.980 191 Y HA -0.295 4.256 4.550 0.002 0.000 0.199 191 Y C 0.286 176.102 175.900 -0.139 0.000 1.319 191 Y CA 0.349 58.331 58.100 -0.197 0.000 0.877 191 Y CB -2.380 35.972 38.460 -0.180 0.000 1.259 191 Y HN 0.191 nan 8.280 nan 0.000 0.437 192 E N 1.482 121.638 120.200 -0.074 0.000 2.281 192 E HA 0.451 4.802 4.350 0.002 0.000 0.257 192 E C -2.397 174.178 176.600 -0.042 0.000 0.971 192 E CA -2.593 53.776 56.400 -0.052 0.000 0.839 192 E CB 1.134 30.787 29.700 -0.078 0.000 1.238 192 E HN -0.051 nan 8.360 nan 0.000 0.412 193 P HA -0.016 nan 4.420 nan 0.000 0.261 193 P C -0.646 176.660 177.300 0.010 0.000 1.183 193 P CA 0.706 63.802 63.100 -0.006 0.000 0.761 193 P CB 0.404 32.099 31.700 -0.008 0.000 0.785 194 L N 2.575 123.825 121.223 0.044 0.000 2.352 194 L HA 0.808 5.149 4.340 0.002 0.000 0.269 194 L C 1.249 178.233 176.870 0.190 0.000 1.034 194 L CA -0.258 54.656 54.840 0.124 0.000 0.806 194 L CB 1.670 43.787 42.059 0.097 0.000 1.244 194 L HN 0.549 nan 8.230 nan 0.000 0.447 195 G N 0.102 109.028 108.800 0.211 0.000 2.793 195 G HA2 0.340 4.301 3.960 0.002 0.000 0.248 195 G HA3 0.340 4.301 3.960 0.002 0.000 0.248 195 G C -0.325 174.532 174.900 -0.072 0.000 1.198 195 G CA -0.504 44.643 45.100 0.078 0.000 0.865 195 G HN 0.266 nan 8.290 nan 0.000 0.534 196 L N 0.663 121.795 121.223 -0.152 0.000 2.395 196 L HA 0.220 4.561 4.340 0.002 0.000 0.218 196 L C 2.528 179.366 176.870 -0.053 0.000 1.130 196 L CA 1.255 55.905 54.840 -0.317 0.000 0.826 196 L CB -0.811 40.971 42.059 -0.462 0.000 0.941 196 L HN 0.613 nan 8.230 nan 0.000 0.451 197 E N -0.120 120.101 120.200 0.036 0.000 2.118 197 E HA -0.207 4.144 4.350 0.002 0.000 0.195 197 E C 2.354 179.056 176.600 0.171 0.000 0.992 197 E CA 1.326 57.794 56.400 0.114 0.000 0.804 197 E CB -0.446 29.312 29.700 0.095 0.000 0.741 197 E HN 0.444 nan 8.360 nan 0.000 0.458 198 A N 1.592 124.514 122.820 0.169 0.000 1.873 198 A HA -0.304 4.017 4.320 0.002 0.000 0.218 198 A C 1.804 179.553 177.584 0.274 0.000 1.193 198 A CA 2.118 54.295 52.037 0.234 0.000 0.629 198 A CB -0.837 18.381 19.000 0.363 0.000 0.826 198 A HN 0.143 nan 8.150 nan 0.000 0.447 199 D N -0.646 119.879 120.400 0.210 0.000 2.133 199 D HA -0.178 4.463 4.640 0.002 0.000 0.195 199 D C 1.978 178.411 176.300 0.221 0.000 0.997 199 D CA 1.521 55.657 54.000 0.228 0.000 0.840 199 D CB -0.310 40.671 40.800 0.301 0.000 0.947 199 D HN 0.292 nan 8.370 nan 0.000 0.452 200 M N -0.648 119.091 119.600 0.231 0.000 2.117 200 M HA -0.134 4.347 4.480 0.002 0.000 0.262 200 M C 2.127 178.514 176.300 0.145 0.000 1.065 200 M CA 0.813 56.210 55.300 0.161 0.000 1.114 200 M CB -1.371 31.319 32.600 0.150 0.000 1.361 200 M HN 0.349 nan 8.290 nan 0.000 0.408 201 W N 1.377 122.706 121.300 0.048 0.000 2.335 201 W HA -0.189 4.472 4.660 0.002 0.000 0.311 201 W C 2.075 178.635 176.519 0.068 0.000 1.213 201 W CA 1.957 59.321 57.345 0.032 0.000 1.274 201 W CB -0.684 28.791 29.460 0.024 0.000 1.148 201 W HN 0.221 nan 8.180 nan 0.000 0.498 202 S N 1.414 117.332 115.700 0.364 0.000 2.374 202 S HA -0.250 4.221 4.470 0.002 0.000 0.227 202 S C 1.856 176.530 174.600 0.123 0.000 1.037 202 S CA 2.039 60.408 58.200 0.281 0.000 1.024 202 S CB -0.667 62.679 63.200 0.243 0.000 0.861 202 S HN 0.299 nan 8.310 nan 0.000 0.456 203 I N 1.304 121.924 120.570 0.083 0.000 2.226 203 I HA -0.170 4.002 4.170 0.002 0.000 0.245 203 I C 2.673 178.820 176.117 0.049 0.000 1.100 203 I CA 1.158 62.501 61.300 0.073 0.000 1.374 203 I CB -0.828 37.218 38.000 0.077 0.000 1.057 203 I HN 0.384 nan 8.210 nan 0.000 0.413 204 G N 0.360 109.105 108.800 -0.093 0.000 2.440 204 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 204 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 204 G C 1.680 176.506 174.900 -0.124 0.000 1.154 204 G CA 0.973 45.950 45.100 -0.204 0.000 0.767 204 G HN 0.269 nan 8.290 nan 0.000 0.552 205 V N 1.645 121.485 119.914 -0.124 0.000 2.427 205 V HA -0.112 4.009 4.120 0.002 0.000 0.248 205 V C 2.800 179.028 176.094 0.224 0.000 1.051 205 V CA 1.016 63.323 62.300 0.012 0.000 1.048 205 V CB -0.320 31.607 31.823 0.173 0.000 0.666 205 V HN 0.283 nan 8.190 nan 0.000 0.456 206 I N 1.473 122.174 120.570 0.218 0.000 2.142 206 I HA -0.227 3.944 4.170 0.002 0.000 0.240 206 I C 2.889 179.231 176.117 0.374 0.000 1.078 206 I CA 2.424 63.876 61.300 0.253 0.000 1.343 206 I CB -2.092 35.992 38.000 0.140 0.000 1.046 206 I HN 0.539 nan 8.210 nan 0.000 0.405 207 T N -0.645 114.108 114.554 0.331 0.000 2.720 207 T HA -0.304 4.047 4.350 0.002 0.000 0.268 207 T C 2.026 176.934 174.700 0.347 0.000 1.037 207 T CA 1.569 63.887 62.100 0.365 0.000 1.144 207 T CB -1.230 67.901 68.868 0.438 0.000 0.864 207 T HN 0.334 nan 8.240 nan 0.000 0.444 208 Y N 2.205 122.626 120.300 0.201 0.000 2.097 208 Y HA -0.056 4.495 4.550 0.002 0.000 0.282 208 Y C 2.179 178.237 175.900 0.264 0.000 1.152 208 Y CA 1.204 59.464 58.100 0.266 0.000 1.136 208 Y CB -0.467 38.065 38.460 0.119 0.000 0.975 208 Y HN 0.228 nan 8.280 nan 0.000 0.498 209 I N -0.715 120.179 120.570 0.540 0.000 2.252 209 I HA -0.268 3.903 4.170 0.002 0.000 0.245 209 I C 2.341 178.618 176.117 0.267 0.000 1.102 209 I CA 1.127 62.686 61.300 0.431 0.000 1.385 209 I CB -0.582 37.735 38.000 0.528 0.000 1.064 209 I HN 0.308 nan 8.210 nan 0.000 0.414 210 L N 1.124 122.530 121.223 0.305 0.000 2.021 210 L HA -0.240 4.101 4.340 0.002 0.000 0.215 210 L C 2.253 179.073 176.870 -0.084 0.000 1.074 210 L CA 2.088 56.926 54.840 -0.003 0.000 0.760 210 L CB -0.487 41.675 42.059 0.171 0.000 0.889 210 L HN 0.159 nan 8.230 nan 0.000 0.433 211 L N -1.392 119.821 121.223 -0.018 0.000 2.162 211 L HA -0.022 4.319 4.340 0.002 0.000 0.205 211 L C 2.411 179.107 176.870 -0.291 0.000 1.086 211 L CA 1.088 55.859 54.840 -0.116 0.000 0.778 211 L CB -0.645 41.366 42.059 -0.081 0.000 0.928 211 L HN 0.491 nan 8.230 nan 0.000 0.446 212 S N -1.219 114.239 115.700 -0.404 0.000 2.499 212 S HA 0.216 4.688 4.470 0.002 0.000 0.225 212 S C 1.565 176.056 174.600 -0.181 0.000 1.050 212 S CA 0.483 58.377 58.200 -0.510 0.000 0.928 212 S CB 0.763 63.323 63.200 -1.066 0.000 0.803 212 S HN 0.437 nan 8.310 nan 0.000 0.506 213 G N 0.917 109.663 108.800 -0.090 0.000 2.141 213 G HA2 0.102 4.064 3.960 0.002 0.000 0.242 213 G HA3 0.102 4.064 3.960 0.002 0.000 0.242 213 G C 0.048 174.948 174.900 0.001 0.000 0.982 213 G CA -0.045 45.056 45.100 0.002 0.000 0.662 213 G HN 1.385 nan 8.290 nan 0.000 0.527 214 A N -0.698 122.090 122.820 -0.053 0.000 2.435 214 A HA 0.891 5.212 4.320 0.002 0.000 0.304 214 A C 0.107 177.790 177.584 0.166 0.000 1.064 214 A CA 0.529 52.517 52.037 -0.081 0.000 0.727 214 A CB 1.698 20.387 19.000 -0.518 0.000 1.284 214 A HN 1.400 nan 8.150 nan 0.000 0.415 215 S N 1.586 117.327 115.700 0.068 0.000 2.537 215 S HA 0.508 4.979 4.470 0.002 0.000 0.275 215 S C -1.285 173.199 174.600 -0.194 0.000 1.272 215 S CA -1.315 56.877 58.200 -0.013 0.000 1.050 215 S CB 0.763 63.918 63.200 -0.074 0.000 0.961 215 S HN 0.564 nan 8.310 nan 0.000 0.496 216 P HA 0.138 nan 4.420 nan 0.000 0.236 216 P C -0.037 176.595 177.300 -1.114 0.000 1.177 216 P CA 0.670 63.021 63.100 -1.248 0.000 0.773 216 P CB 0.037 30.377 31.700 -2.265 0.000 0.878 217 F N -2.187 117.644 119.950 -0.199 0.000 2.974 217 F HA 0.253 4.781 4.527 0.002 0.000 0.357 217 F C 0.628 176.369 175.800 -0.097 0.000 1.114 217 F CA -0.767 57.170 58.000 -0.105 0.000 1.099 217 F CB -0.343 38.626 39.000 -0.053 0.000 1.205 217 F HN -0.277 nan 8.300 nan 0.000 0.535 218 L N 2.444 123.666 121.223 -0.001 0.000 2.638 218 L HA 0.436 4.777 4.340 0.002 0.000 0.273 218 L C 0.752 177.625 176.870 0.005 0.000 1.147 218 L CA 0.145 54.971 54.840 -0.024 0.000 0.941 218 L CB -0.521 41.502 42.059 -0.060 0.000 1.251 218 L HN 0.213 nan 8.230 nan 0.000 0.479 219 G N 3.082 111.892 108.800 0.016 0.000 2.522 219 G HA2 0.245 4.206 3.960 0.002 0.000 0.304 219 G HA3 0.245 4.206 3.960 0.002 0.000 0.304 219 G C 0.242 175.151 174.900 0.014 0.000 1.210 219 G CA -0.238 44.874 45.100 0.021 0.000 0.960 219 G HN 0.725 nan 8.290 nan 0.000 0.497 220 D N -1.134 119.277 120.400 0.017 0.000 2.312 220 D HA 0.095 4.736 4.640 0.002 0.000 0.211 220 D C 1.308 177.617 176.300 0.015 0.000 0.964 220 D CA 1.468 55.478 54.000 0.017 0.000 0.877 220 D CB 0.223 41.034 40.800 0.018 0.000 0.924 220 D HN 0.503 nan 8.370 nan 0.000 0.515 221 T N -3.607 110.956 114.554 0.015 0.000 2.916 221 T HA 0.248 4.599 4.350 0.002 0.000 0.305 221 T C 0.563 175.271 174.700 0.015 0.000 1.119 221 T CA -1.092 61.016 62.100 0.014 0.000 1.008 221 T CB 2.423 71.300 68.868 0.015 0.000 1.129 221 T HN -0.154 nan 8.240 nan 0.000 0.480 222 K N 0.655 121.066 120.400 0.017 0.000 2.144 222 K HA -0.319 4.002 4.320 0.002 0.000 0.209 222 K C 1.746 178.360 176.600 0.023 0.000 1.047 222 K CA 2.254 58.554 56.287 0.022 0.000 0.927 222 K CB -0.200 32.320 32.500 0.033 0.000 0.716 222 K HN 0.651 nan 8.250 nan 0.000 0.454 223 Q N 0.494 120.307 119.800 0.021 0.000 2.119 223 Q HA -0.106 4.235 4.340 0.002 0.000 0.201 223 Q C 1.801 177.806 176.000 0.009 0.000 0.972 223 Q CA 1.800 57.613 55.803 0.016 0.000 0.847 223 Q CB 0.071 28.819 28.738 0.016 0.000 0.903 223 Q HN 0.479 nan 8.270 nan 0.000 0.433 224 E N -0.222 119.985 120.200 0.013 0.000 2.047 224 E HA -0.145 4.206 4.350 0.002 0.000 0.191 224 E C 1.922 178.534 176.600 0.020 0.000 0.987 224 E CA 1.502 57.912 56.400 0.016 0.000 0.799 224 E CB -0.164 29.548 29.700 0.020 0.000 0.752 224 E HN 0.286 nan 8.360 nan 0.000 0.449 225 T N 2.182 116.748 114.554 0.019 0.000 2.595 225 T HA -0.167 4.184 4.350 0.002 0.000 0.264 225 T C 2.014 176.710 174.700 -0.007 0.000 1.058 225 T CA 1.100 63.215 62.100 0.025 0.000 1.166 225 T CB -0.429 68.443 68.868 0.007 0.000 0.863 225 T HN 0.083 nan 8.240 nan 0.000 0.415 226 L N 0.773 121.981 121.223 -0.026 0.000 2.089 226 L HA -0.215 4.126 4.340 0.002 0.000 0.213 226 L C 2.991 179.807 176.870 -0.090 0.000 1.079 226 L CA 1.346 56.143 54.840 -0.072 0.000 0.758 226 L CB -0.754 41.275 42.059 -0.049 0.000 0.891 226 L HN 0.286 nan 8.230 nan 0.000 0.433 227 A N 0.118 122.911 122.820 -0.045 0.000 1.898 227 A HA -0.190 4.131 4.320 0.002 0.000 0.216 227 A C 2.089 179.655 177.584 -0.030 0.000 1.181 227 A CA 1.751 53.766 52.037 -0.038 0.000 0.620 227 A CB -0.482 18.512 19.000 -0.011 0.000 0.819 227 A HN 0.437 nan 8.150 nan 0.000 0.442 228 N N 0.221 118.928 118.700 0.011 0.000 2.142 228 N HA -0.115 4.626 4.740 0.002 0.000 0.186 228 N C 1.791 177.286 175.510 -0.024 0.000 1.023 228 N CA 1.614 54.719 53.050 0.092 0.000 0.852 228 N CB -0.584 38.039 38.487 0.226 0.000 0.998 228 N HN 0.250 nan 8.380 nan 0.000 0.424 229 V N 0.908 120.676 119.914 -0.243 0.000 2.287 229 V HA -0.200 3.922 4.120 0.002 0.000 0.248 229 V C 2.554 178.384 176.094 -0.440 0.000 1.053 229 V CA 1.853 63.779 62.300 -0.622 0.000 1.027 229 V CB -0.762 30.753 31.823 -0.513 0.000 0.646 229 V HN 0.343 nan 8.190 nan 0.000 0.447 230 S N -0.239 115.288 115.700 -0.288 0.000 2.399 230 S HA -0.131 4.340 4.470 0.002 0.000 0.231 230 S C 1.815 176.326 174.600 -0.147 0.000 1.022 230 S CA 1.511 59.571 58.200 -0.234 0.000 0.983 230 S CB -0.228 62.868 63.200 -0.174 0.000 0.803 230 S HN 0.630 nan 8.310 nan 0.000 0.480 231 A N 0.064 122.834 122.820 -0.084 0.000 2.308 231 A HA 0.474 4.795 4.320 0.002 0.000 0.217 231 A C 1.166 178.785 177.584 0.059 0.000 1.216 231 A CA 0.532 52.562 52.037 -0.013 0.000 0.864 231 A CB -0.362 18.643 19.000 0.008 0.000 0.902 231 A HN 1.117 nan 8.150 nan 0.000 0.499 232 V N 1.330 121.293 119.914 0.082 0.000 5.637 232 V HA -0.307 3.814 4.120 0.002 0.000 0.246 232 V C 0.334 176.661 176.094 0.390 0.000 0.678 232 V CA 1.392 63.898 62.300 0.345 0.000 0.578 232 V CB -2.118 29.927 31.823 0.371 0.000 0.235 232 V HN 0.940 nan 8.190 nan 0.000 0.609 233 N N 1.721 120.641 118.700 0.366 0.000 2.327 233 N HA 0.216 4.957 4.740 0.002 0.000 0.231 233 N C 0.100 175.650 175.510 0.066 0.000 1.130 233 N CA 0.097 53.238 53.050 0.153 0.000 0.845 233 N CB 0.032 38.576 38.487 0.095 0.000 1.073 233 N HN 0.893 nan 8.380 nan 0.000 0.496 234 Y N -0.425 119.866 120.300 -0.015 0.000 2.394 234 Y HA 0.477 5.028 4.550 0.002 0.000 0.351 234 Y C 0.368 176.035 175.900 -0.388 0.000 1.272 234 Y CA -1.027 56.819 58.100 -0.422 0.000 1.508 234 Y CB 0.348 38.272 38.460 -0.893 0.000 1.369 234 Y HN 0.176 nan 8.280 nan 0.000 0.639 235 E N -0.041 119.875 120.200 -0.474 0.000 2.401 235 E HA 0.357 4.708 4.350 0.002 0.000 0.280 235 E C -2.111 174.203 176.600 -0.477 0.000 1.039 235 E CA -0.856 55.204 56.400 -0.565 0.000 0.814 235 E CB 1.062 30.595 29.700 -0.278 0.000 1.275 235 E HN 0.513 nan 8.360 nan 0.000 0.448 236 F N 1.942 121.780 119.950 -0.187 0.000 2.441 236 F HA 0.261 4.789 4.527 0.002 0.000 0.337 236 F C 0.194 175.998 175.800 0.007 0.000 1.182 236 F CA -0.434 57.361 58.000 -0.342 0.000 1.279 236 F CB 0.329 39.065 39.000 -0.440 0.000 1.614 236 F HN 0.237 nan 8.300 nan 0.000 0.574 237 E N 0.998 121.368 120.200 0.284 0.000 2.493 237 E HA -0.133 4.218 4.350 0.002 0.000 0.255 237 E C 0.937 177.744 176.600 0.346 0.000 0.999 237 E CA 0.054 56.629 56.400 0.291 0.000 0.934 237 E CB 0.483 30.369 29.700 0.309 0.000 0.940 237 E HN 0.419 nan 8.360 nan 0.000 0.473 238 D N 3.567 124.093 120.400 0.211 0.000 2.322 238 D HA -0.243 4.398 4.640 0.002 0.000 0.210 238 D C 1.484 177.839 176.300 0.092 0.000 0.983 238 D CA 1.264 55.354 54.000 0.151 0.000 0.902 238 D CB 0.184 41.035 40.800 0.084 0.000 0.905 238 D HN 0.566 nan 8.370 nan 0.000 0.483 239 E N -2.009 118.231 120.200 0.067 0.000 2.274 239 E HA -0.166 4.185 4.350 0.002 0.000 0.194 239 E C 0.839 177.248 176.600 -0.318 0.000 0.996 239 E CA 0.752 57.066 56.400 -0.144 0.000 0.840 239 E CB 0.111 29.675 29.700 -0.228 0.000 0.772 239 E HN 0.500 nan 8.360 nan 0.000 0.491 240 Y N -2.266 118.054 120.300 0.032 0.000 2.664 240 Y HA 0.164 4.715 4.550 0.002 0.000 0.278 240 Y C 0.725 176.420 175.900 -0.342 0.000 1.130 240 Y CA -0.221 57.786 58.100 -0.155 0.000 1.260 240 Y CB 0.439 38.782 38.460 -0.195 0.000 1.369 240 Y HN -0.088 nan 8.280 nan 0.000 0.499 241 F N 0.741 120.760 119.950 0.115 0.000 2.974 241 F HA 0.160 4.688 4.527 0.002 0.000 0.292 241 F C 1.603 177.389 175.800 -0.024 0.000 1.209 241 F CA -0.146 57.853 58.000 -0.001 0.000 1.366 241 F CB -0.061 38.934 39.000 -0.008 0.000 1.033 241 F HN 0.017 nan 8.300 nan 0.000 0.516 242 S N -1.498 114.236 115.700 0.057 0.000 2.458 242 S HA -0.018 4.453 4.470 0.002 0.000 0.223 242 S C 0.924 175.523 174.600 -0.001 0.000 1.019 242 S CA 0.219 58.437 58.200 0.030 0.000 0.937 242 S CB -0.332 62.870 63.200 0.003 0.000 0.788 242 S HN 0.497 nan 8.310 nan 0.000 0.511 243 N N 1.239 119.920 118.700 -0.030 0.000 2.458 243 N HA 0.231 4.972 4.740 0.002 0.000 0.274 243 N C -1.219 174.270 175.510 -0.036 0.000 1.242 243 N CA -0.114 52.916 53.050 -0.034 0.000 0.904 243 N CB 0.907 39.365 38.487 -0.048 0.000 1.206 243 N HN 0.148 nan 8.380 nan 0.000 0.510 244 T N 0.548 115.085 114.554 -0.028 0.000 2.792 244 T HA 0.204 4.555 4.350 0.002 0.000 0.280 244 T C 0.414 175.089 174.700 -0.041 0.000 0.990 244 T CA -0.693 61.386 62.100 -0.035 0.000 0.960 244 T CB 1.354 70.207 68.868 -0.026 0.000 0.939 244 T HN 0.221 nan 8.240 nan 0.000 0.439 245 S N 2.522 118.212 115.700 -0.016 0.000 2.572 245 S HA 0.282 4.753 4.470 0.002 0.000 0.267 245 S C 1.784 176.336 174.600 -0.080 0.000 1.361 245 S CA -0.116 58.080 58.200 -0.006 0.000 1.009 245 S CB 0.484 63.737 63.200 0.089 0.000 0.888 245 S HN 0.812 nan 8.310 nan 0.000 0.553 246 A N 1.888 124.684 122.820 -0.040 0.000 1.930 246 A HA 0.056 4.377 4.320 0.002 0.000 0.217 246 A C 2.228 179.772 177.584 -0.066 0.000 1.175 246 A CA 1.267 53.269 52.037 -0.058 0.000 0.627 246 A CB -0.960 18.035 19.000 -0.009 0.000 0.815 246 A HN 0.851 nan 8.150 nan 0.000 0.443 247 L N -0.794 120.429 121.223 0.001 0.000 2.083 247 L HA -0.215 4.126 4.340 0.002 0.000 0.209 247 L C 3.121 179.828 176.870 -0.272 0.000 1.083 247 L CA 1.014 55.899 54.840 0.075 0.000 0.752 247 L CB -0.619 41.623 42.059 0.306 0.000 0.899 247 L HN 0.461 nan 8.230 nan 0.000 0.433 248 A N 0.450 122.843 122.820 -0.712 0.000 1.851 248 A HA -0.245 4.076 4.320 0.002 0.000 0.216 248 A C 2.320 179.480 177.584 -0.708 0.000 1.195 248 A CA 1.894 53.101 52.037 -1.383 0.000 0.622 248 A CB -0.434 17.988 19.000 -0.964 0.000 0.831 248 A HN 0.318 nan 8.150 nan 0.000 0.444 249 K N -0.684 119.397 120.400 -0.532 0.000 2.063 249 K HA -0.231 4.090 4.320 0.002 0.000 0.208 249 K C 1.874 178.343 176.600 -0.217 0.000 1.048 249 K CA 1.737 57.658 56.287 -0.610 0.000 0.928 249 K CB -0.345 31.661 32.500 -0.825 0.000 0.713 249 K HN 0.627 nan 8.250 nan 0.000 0.442 250 D N 0.345 120.685 120.400 -0.101 0.000 2.104 250 D HA -0.210 4.431 4.640 0.002 0.000 0.194 250 D C 1.723 178.074 176.300 0.085 0.000 0.994 250 D CA 1.060 55.107 54.000 0.078 0.000 0.830 250 D CB -0.112 40.801 40.800 0.189 0.000 0.959 250 D HN 0.190 nan 8.370 nan 0.000 0.452 251 F N 0.674 120.470 119.950 -0.256 0.000 2.091 251 F HA -0.169 4.359 4.527 0.002 0.000 0.299 251 F C 1.961 177.617 175.800 -0.240 0.000 1.103 251 F CA 1.534 59.228 58.000 -0.511 0.000 1.228 251 F CB -0.135 38.432 39.000 -0.721 0.000 0.984 251 F HN 0.033 nan 8.300 nan 0.000 0.477 252 I N -0.008 120.455 120.570 -0.177 0.000 2.252 252 I HA -0.259 3.912 4.170 0.002 0.000 0.245 252 I C 2.537 178.587 176.117 -0.111 0.000 1.102 252 I CA 1.142 62.356 61.300 -0.144 0.000 1.385 252 I CB -0.598 37.473 38.000 0.117 0.000 1.064 252 I HN 0.081 nan 8.210 nan 0.000 0.414 253 R N 0.771 121.320 120.500 0.082 0.000 2.083 253 R HA -0.135 4.206 4.340 0.002 0.000 0.237 253 R C 2.374 178.700 176.300 0.043 0.000 1.137 253 R CA 1.315 57.513 56.100 0.162 0.000 0.951 253 R CB -0.373 30.062 30.300 0.224 0.000 0.851 253 R HN 0.364 nan 8.270 nan 0.000 0.434 254 R N 0.451 120.946 120.500 -0.009 0.000 2.241 254 R HA -0.053 4.288 4.340 0.002 0.000 0.224 254 R C 2.075 178.329 176.300 -0.077 0.000 1.101 254 R CA 0.812 56.907 56.100 -0.009 0.000 0.995 254 R CB -0.052 30.270 30.300 0.038 0.000 0.870 254 R HN 0.288 nan 8.270 nan 0.000 0.463 255 L N -0.067 121.035 121.223 -0.201 0.000 2.286 255 L HA 0.086 4.428 4.340 0.002 0.000 0.203 255 L C 0.910 177.657 176.870 -0.205 0.000 1.068 255 L CA 0.277 54.985 54.840 -0.220 0.000 0.811 255 L CB 0.143 41.972 42.059 -0.382 0.000 0.989 255 L HN 0.055 nan 8.230 nan 0.000 0.467 256 L N 2.802 123.805 121.223 -0.366 0.000 2.399 256 L HA 0.214 4.555 4.340 0.002 0.000 0.257 256 L C -0.500 176.379 176.870 0.014 0.000 1.236 256 L CA -0.357 54.106 54.840 -0.628 0.000 1.144 256 L CB 0.099 41.514 42.059 -1.073 0.000 1.379 256 L HN -0.005 nan 8.230 nan 0.000 0.414 257 V N -1.103 118.998 119.914 0.311 0.000 2.709 257 V HA 0.368 4.489 4.120 0.002 0.000 0.308 257 V C 0.711 177.022 176.094 0.362 0.000 1.062 257 V CA -0.908 61.582 62.300 0.317 0.000 0.901 257 V CB 2.275 34.204 31.823 0.177 0.000 1.003 257 V HN 0.518 nan 8.190 nan 0.000 0.425 258 K N 1.924 122.463 120.400 0.232 0.000 2.026 258 K HA -0.112 4.209 4.320 0.002 0.000 0.208 258 K C 0.807 177.424 176.600 0.028 0.000 1.048 258 K CA 1.807 58.134 56.287 0.067 0.000 0.929 258 K CB -0.056 32.457 32.500 0.021 0.000 0.713 258 K HN 0.920 nan 8.250 nan 0.000 0.439 259 D N 0.674 121.105 120.400 0.053 0.000 2.342 259 D HA 0.050 4.691 4.640 0.002 0.000 0.260 259 D C -1.951 174.383 176.300 0.055 0.000 1.278 259 D CA -2.164 51.857 54.000 0.036 0.000 0.910 259 D CB 1.447 42.269 40.800 0.038 0.000 1.079 259 D HN 0.023 nan 8.370 nan 0.000 0.496 260 P HA -0.161 nan 4.420 nan 0.000 0.216 260 P C 1.013 178.350 177.300 0.061 0.000 1.150 260 P CA 1.299 64.433 63.100 0.057 0.000 0.843 260 P CB 0.268 31.988 31.700 0.033 0.000 0.787 261 K N -0.330 120.099 120.400 0.047 0.000 2.211 261 K HA -0.091 4.230 4.320 0.002 0.000 0.203 261 K C 1.691 178.324 176.600 0.055 0.000 1.050 261 K CA 1.116 57.432 56.287 0.047 0.000 0.945 261 K CB -0.117 32.405 32.500 0.037 0.000 0.732 261 K HN 0.218 nan 8.250 nan 0.000 0.451 262 K N 0.395 120.830 120.400 0.059 0.000 2.379 262 K HA 0.023 4.344 4.320 0.002 0.000 0.194 262 K C 0.739 177.383 176.600 0.074 0.000 1.031 262 K CA -0.114 56.210 56.287 0.063 0.000 1.037 262 K CB 0.328 32.865 32.500 0.062 0.000 0.824 262 K HN -0.001 nan 8.250 nan 0.000 0.516 263 R N 1.581 122.132 120.500 0.084 0.000 2.438 263 R HA 0.135 4.476 4.340 0.002 0.000 0.287 263 R C 0.132 176.477 176.300 0.076 0.000 1.077 263 R CA -0.128 56.027 56.100 0.091 0.000 1.034 263 R CB 0.512 30.888 30.300 0.127 0.000 0.993 263 R HN -0.012 nan 8.270 nan 0.000 0.459 264 M N 2.202 121.834 119.600 0.054 0.000 2.243 264 M HA -0.040 4.441 4.480 0.002 0.000 0.309 264 M C 0.662 177.008 176.300 0.077 0.000 1.050 264 M CA 1.000 56.334 55.300 0.057 0.000 1.139 264 M CB 0.619 33.231 32.600 0.021 0.000 1.457 264 M HN 0.761 nan 8.290 nan 0.000 0.440 265 T N -1.265 113.346 114.554 0.095 0.000 2.937 265 T HA 0.334 4.685 4.350 0.002 0.000 0.283 265 T C 0.783 175.557 174.700 0.124 0.000 1.012 265 T CA -0.995 61.182 62.100 0.128 0.000 0.997 265 T CB 1.095 70.041 68.868 0.131 0.000 1.136 265 T HN 0.577 nan 8.240 nan 0.000 0.551 266 I N 0.539 121.206 120.570 0.162 0.000 2.361 266 I HA -0.063 4.108 4.170 0.002 0.000 0.251 266 I C 2.495 178.625 176.117 0.022 0.000 1.133 266 I CA 1.578 62.930 61.300 0.088 0.000 1.413 266 I CB -0.688 37.355 38.000 0.072 0.000 1.073 266 I HN 0.821 nan 8.210 nan 0.000 0.424 267 Q N 0.527 120.357 119.800 0.050 0.000 2.020 267 Q HA -0.185 4.156 4.340 0.002 0.000 0.198 267 Q C 1.820 177.827 176.000 0.013 0.000 0.974 267 Q CA 2.050 57.832 55.803 -0.035 0.000 0.829 267 Q CB -0.294 28.477 28.738 0.054 0.000 0.894 267 Q HN 0.477 nan 8.270 nan 0.000 0.433 268 D N -0.285 120.157 120.400 0.070 0.000 2.133 268 D HA -0.172 4.469 4.640 0.002 0.000 0.195 268 D C 1.934 178.336 176.300 0.170 0.000 0.997 268 D CA 1.723 55.785 54.000 0.104 0.000 0.840 268 D CB -0.515 40.349 40.800 0.107 0.000 0.947 268 D HN 0.451 nan 8.370 nan 0.000 0.452 269 S N 0.091 115.893 115.700 0.170 0.000 2.399 269 S HA -0.083 4.388 4.470 0.002 0.000 0.231 269 S C 2.141 176.927 174.600 0.311 0.000 1.022 269 S CA 0.519 58.904 58.200 0.308 0.000 0.983 269 S CB -0.553 62.794 63.200 0.246 0.000 0.803 269 S HN 0.254 nan 8.310 nan 0.000 0.480 270 L N 0.342 121.634 121.223 0.114 0.000 2.240 270 L HA 0.078 4.419 4.340 0.002 0.000 0.211 270 L C 2.766 179.664 176.870 0.046 0.000 1.106 270 L CA 0.694 55.547 54.840 0.022 0.000 0.793 270 L CB -0.330 41.637 42.059 -0.152 0.000 0.927 270 L HN 0.313 nan 8.230 nan 0.000 0.446 271 Q N -1.269 118.577 119.800 0.077 0.000 2.389 271 Q HA -0.014 4.327 4.340 0.002 0.000 0.204 271 Q C 0.692 176.766 176.000 0.124 0.000 0.944 271 Q CA 0.272 56.116 55.803 0.069 0.000 0.908 271 Q CB -0.177 28.591 28.738 0.050 0.000 1.002 271 Q HN 0.403 nan 8.270 nan 0.000 0.493 272 H N 3.521 122.670 119.070 0.132 0.000 3.094 272 H HA -0.034 4.523 4.556 0.002 0.000 0.320 272 H C -1.425 173.995 175.328 0.154 0.000 1.000 272 H CA -0.881 55.286 56.048 0.198 0.000 1.413 272 H CB 1.173 31.173 29.762 0.397 0.000 1.405 272 H HN -0.047 nan 8.280 nan 0.000 0.586 273 P HA -0.182 nan 4.420 nan 0.000 0.220 273 P C 1.437 178.905 177.300 0.280 0.000 1.144 273 P CA 1.086 64.246 63.100 0.100 0.000 0.800 273 P CB -0.174 31.517 31.700 -0.014 0.000 0.772 274 W N 0.599 122.144 121.300 0.408 0.000 2.678 274 W HA 0.017 4.678 4.660 0.002 0.000 0.256 274 W C 1.609 178.086 176.519 -0.070 0.000 1.280 274 W CA 0.781 58.195 57.345 0.114 0.000 1.345 274 W CB -0.107 29.337 29.460 -0.027 0.000 1.118 274 W HN -0.203 nan 8.180 nan 0.000 0.629 275 I N 0.099 120.635 120.570 -0.056 0.000 3.883 275 I HA 0.067 4.238 4.170 0.002 0.000 0.305 275 I C 0.857 176.899 176.117 -0.126 0.000 1.247 275 I CA 0.554 61.712 61.300 -0.237 0.000 1.350 275 I CB -1.068 36.851 38.000 -0.136 0.000 1.194 275 I HN -0.195 nan 8.210 nan 0.000 0.441 276 K N 0.000 120.389 120.400 -0.018 0.000 2.780 276 K HA 0.000 4.321 4.320 0.002 0.000 0.191 276 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 276 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 276 K HN 0.000 nan 8.250 nan 0.000 0.543