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 1qzf_1_E DATA FIRST_RESID 3 DATA SEQUENCE EKNVSIVVAA SVLSSGIGIN GQLPWSISED LKFFSKITNN KCDSNKKNAL DATA SEQUENCE IMGRKTWDSI GRRPLKNRII VVISSSLPQD EADPNVVVFR NLEDSIENLM DATA SEQUENCE NDDSIENIFV CGGESIYRDA LKDNFVDRIY LTRVALEDIE FDTYFPEIPE DATA SEQUENCE TFLPVYMSQT FCTKNISYDF MIFEKQEKKT LQNCDPARGQ LKSIDDTVDL DATA SEQUENCE LGEIFGIRKM GNRHKFPKEE IYNTPSIRFG REHYEFQYLD LLSRVLENGA DATA SEQUENCE YRENRTGIST YSIFGQMMRF DMRESFPLLT TKKVAIRSIF EELIWFIKGD DATA SEQUENCE TNGNHLIEKK VYIWSGNGSK EYLERIGLGH REENDLGPIY GFQWRHYNGE DATA SEQUENCE YKTMHDDYTG VGVDQLAKLI ETLKNNPKDR RHILTAWNPS ALSQMALPPC DATA SEQUENCE HVLSQYYVTN DNCLSCNLYQ RSCDLGLGSP FNIASYAILT MMLAQVCGYE DATA SEQUENCE PGELAIFIGD AHIYENHLTQ LKEQLSRTPR PFPQLKFKRK VENIEDFKWE DATA SEQUENCE DIELIGYYPY PTIKMDMAV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.586 176.600 -0.023 0.000 1.382 3 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 3 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 4 K N 0.367 120.750 120.400 -0.028 0.000 2.795 4 K HA 0.305 4.625 4.320 0.000 0.000 0.303 4 K C -1.955 174.614 176.600 -0.052 0.000 1.196 4 K CA -0.268 55.993 56.287 -0.044 0.000 1.033 4 K CB 0.248 32.717 32.500 -0.052 0.000 1.375 4 K HN 0.464 nan 8.250 nan 0.000 0.420 5 N N 1.414 120.072 118.700 -0.069 0.000 2.508 5 N HA 0.387 5.127 4.740 0.000 0.000 0.264 5 N C -1.367 174.061 175.510 -0.137 0.000 1.216 5 N CA -0.089 52.913 53.050 -0.080 0.000 0.943 5 N CB 1.132 39.571 38.487 -0.080 0.000 1.113 5 N HN 0.251 nan 8.380 nan 0.000 0.447 6 V N 2.060 121.928 119.914 -0.078 0.000 2.398 6 V HA 0.346 4.466 4.120 0.000 0.000 0.282 6 V C -0.775 175.323 176.094 0.007 0.000 1.014 6 V CA -0.600 61.657 62.300 -0.072 0.000 0.838 6 V CB 0.954 32.788 31.823 0.019 0.000 1.018 6 V HN 0.690 nan 8.190 nan 0.000 0.432 7 S N 5.300 120.958 115.700 -0.070 0.000 2.537 7 S HA 0.691 5.161 4.470 0.000 0.000 0.301 7 S C -0.266 174.537 174.600 0.338 0.000 1.092 7 S CA -0.521 57.786 58.200 0.179 0.000 1.048 7 S CB 2.036 65.445 63.200 0.349 0.000 1.053 7 S HN 0.512 nan 8.310 nan 0.000 0.501 8 I N 2.320 123.117 120.570 0.378 0.000 2.428 8 I HA 0.416 4.586 4.170 0.000 0.000 0.296 8 I C -0.916 175.486 176.117 0.476 0.000 0.985 8 I CA -0.623 60.929 61.300 0.419 0.000 1.260 8 I CB 1.466 39.662 38.000 0.326 0.000 1.389 8 I HN 0.257 nan 8.210 nan 0.000 0.484 9 V N 7.091 127.284 119.914 0.464 0.000 2.483 9 V HA 0.555 4.675 4.120 0.000 0.000 0.297 9 V C -0.447 175.874 176.094 0.378 0.000 1.027 9 V CA -0.579 61.963 62.300 0.404 0.000 0.855 9 V CB 2.018 33.986 31.823 0.242 0.000 0.995 9 V HN 0.496 nan 8.190 nan 0.000 0.424 10 V N 3.667 123.692 119.914 0.185 0.000 3.178 10 V HA 0.962 5.082 4.120 0.000 0.000 0.302 10 V C -1.210 174.895 176.094 0.018 0.000 1.262 10 V CA -0.070 62.243 62.300 0.021 0.000 1.030 10 V CB 2.603 34.034 31.823 -0.654 0.000 1.074 10 V HN 1.202 nan 8.190 nan 0.000 0.438 11 A N 3.713 126.590 122.820 0.095 0.000 2.357 11 A HA 1.017 5.337 4.320 0.000 0.000 0.295 11 A C -0.384 177.348 177.584 0.245 0.000 1.121 11 A CA 0.124 52.267 52.037 0.176 0.000 0.742 11 A CB 1.219 20.448 19.000 0.381 0.000 1.181 11 A HN 2.118 nan 8.150 nan 0.000 0.454 12 A N 1.697 124.553 122.820 0.060 0.000 2.469 12 A HA 0.855 5.175 4.320 0.000 0.000 0.299 12 A C 0.366 177.936 177.584 -0.023 0.000 1.098 12 A CA 0.013 52.108 52.037 0.097 0.000 0.737 12 A CB 0.923 19.902 19.000 -0.035 0.000 1.312 12 A HN 1.997 nan 8.150 nan 0.000 0.414 13 S N 0.391 116.079 115.700 -0.020 0.000 2.568 13 S HA 0.194 4.664 4.470 0.000 0.000 0.282 13 S C 1.150 175.688 174.600 -0.105 0.000 1.338 13 S CA 0.138 58.292 58.200 -0.076 0.000 1.045 13 S CB 1.038 64.250 63.200 0.021 0.000 0.873 13 S HN 1.813 nan 8.310 nan 0.000 0.516 14 V N 3.330 123.171 119.914 -0.121 0.000 2.332 14 V HA -0.149 3.971 4.120 0.000 0.000 0.248 14 V C 1.820 177.847 176.094 -0.111 0.000 1.055 14 V CA 2.059 64.301 62.300 -0.096 0.000 1.038 14 V CB -0.792 30.996 31.823 -0.057 0.000 0.651 14 V HN 0.892 nan 8.190 nan 0.000 0.450 15 L N 0.180 121.298 121.223 -0.175 0.000 2.130 15 L HA 0.055 4.395 4.340 0.000 0.000 0.200 15 L C 2.376 179.196 176.870 -0.083 0.000 1.075 15 L CA 1.540 56.288 54.840 -0.154 0.000 0.768 15 L CB -0.548 41.379 42.059 -0.221 0.000 0.933 15 L HN 0.536 nan 8.230 nan 0.000 0.451 16 S N -2.247 113.424 115.700 -0.048 0.000 2.557 16 S HA 0.101 4.571 4.470 0.000 0.000 0.223 16 S C 0.736 175.363 174.600 0.044 0.000 0.969 16 S CA 0.104 58.308 58.200 0.006 0.000 0.927 16 S CB 0.435 63.699 63.200 0.106 0.000 0.806 16 S HN 0.284 nan 8.310 nan 0.000 0.489 17 S N 0.553 116.241 115.700 -0.020 0.000 3.641 17 S HA -0.104 4.366 4.470 0.000 0.000 0.346 17 S C 0.650 175.211 174.600 -0.064 0.000 1.074 17 S CA 0.413 58.625 58.200 0.020 0.000 1.026 17 S CB -1.987 61.295 63.200 0.136 0.000 0.908 17 S HN 1.118 nan 8.310 nan 0.000 0.479 18 G N 0.486 108.972 108.800 -0.523 0.000 2.378 18 G HA2 0.511 4.471 3.960 0.000 0.000 0.255 18 G HA3 0.511 4.471 3.960 0.000 0.000 0.255 18 G C 0.804 175.314 174.900 -0.651 0.000 1.270 18 G CA -0.187 44.107 45.100 -1.343 0.000 0.876 18 G HN 0.835 nan 8.290 nan 0.000 0.521 19 I N 0.164 120.486 120.570 -0.414 0.000 4.592 19 I HA 0.522 4.692 4.170 0.000 0.000 0.329 19 I C 0.662 176.642 176.117 -0.227 0.000 1.309 19 I CA -0.245 60.962 61.300 -0.155 0.000 1.243 19 I CB 0.978 39.004 38.000 0.043 0.000 1.241 19 I HN 0.522 nan 8.210 nan 0.000 0.434 20 G N 1.643 110.330 108.800 -0.188 0.000 2.690 20 G HA2 0.680 4.640 3.960 0.000 0.000 0.293 20 G HA3 0.680 4.640 3.960 0.000 0.000 0.293 20 G C -2.077 172.783 174.900 -0.066 0.000 1.399 20 G CA -0.515 44.499 45.100 -0.142 0.000 0.890 20 G HN 0.083 nan 8.290 nan 0.000 0.485 21 I N 0.383 120.900 120.570 -0.088 0.000 2.611 21 I HA 0.407 4.577 4.170 0.000 0.000 0.287 21 I C -0.350 175.721 176.117 -0.077 0.000 1.184 21 I CA -0.625 60.634 61.300 -0.067 0.000 1.054 21 I CB 1.462 39.409 38.000 -0.089 0.000 1.257 21 I HN 0.595 nan 8.210 nan 0.000 0.435 22 N N 5.656 124.324 118.700 -0.053 0.000 2.705 22 N HA -0.199 4.541 4.740 0.000 0.000 0.255 22 N C 1.012 176.486 175.510 -0.060 0.000 1.008 22 N CA 1.312 54.332 53.050 -0.049 0.000 0.742 22 N CB -1.134 37.322 38.487 -0.051 0.000 0.906 22 N HN 1.433 nan 8.380 nan 0.000 0.541 23 G N -0.858 107.906 108.800 -0.060 0.000 2.187 23 G HA2 -0.347 3.613 3.960 0.000 0.000 0.261 23 G HA3 -0.347 3.613 3.960 0.000 0.000 0.261 23 G C -0.034 174.810 174.900 -0.094 0.000 1.000 23 G CA 1.096 46.156 45.100 -0.067 0.000 0.718 23 G HN 0.630 nan 8.290 nan 0.000 0.519 24 Q N -1.292 118.438 119.800 -0.116 0.000 2.433 24 Q HA 0.695 5.035 4.340 0.000 0.000 0.279 24 Q C 0.201 176.064 176.000 -0.229 0.000 1.105 24 Q CA -1.097 54.614 55.803 -0.154 0.000 0.815 24 Q CB 1.793 30.448 28.738 -0.138 0.000 1.403 24 Q HN 0.246 nan 8.270 nan 0.000 0.435 25 L N 3.076 124.117 121.223 -0.303 0.000 2.416 25 L HA 0.169 4.509 4.340 0.000 0.000 0.272 25 L C -1.465 175.046 176.870 -0.599 0.000 1.161 25 L CA -1.282 53.232 54.840 -0.543 0.000 0.845 25 L CB 0.393 42.113 42.059 -0.565 0.000 1.119 25 L HN 0.467 nan 8.230 nan 0.000 0.464 26 P HA -0.015 nan 4.420 nan 0.000 0.256 26 P C -1.160 176.037 177.300 -0.172 0.000 1.335 26 P CA 0.341 63.200 63.100 -0.402 0.000 0.808 26 P CB -0.208 31.419 31.700 -0.123 0.000 1.305 27 W N -2.126 119.175 121.300 0.001 0.000 2.986 27 W HA 0.464 5.124 4.660 0.000 0.000 0.345 27 W C -1.631 174.866 176.519 -0.037 0.000 1.191 27 W CA -1.154 56.180 57.345 -0.019 0.000 1.170 27 W CB -0.268 29.184 29.460 -0.014 0.000 1.438 27 W HN -0.159 nan 8.180 nan 0.000 0.567 28 S N 1.114 116.987 115.700 0.288 0.000 2.745 28 S HA 0.722 5.192 4.470 0.000 0.000 0.283 28 S C -1.218 173.473 174.600 0.152 0.000 1.170 28 S CA -0.561 57.744 58.200 0.175 0.000 1.119 28 S CB 0.080 63.320 63.200 0.066 0.000 1.035 28 S HN 0.546 nan 8.310 nan 0.000 0.483 29 I N 3.602 124.264 120.570 0.154 0.000 2.437 29 I HA 0.221 4.391 4.170 0.000 0.000 0.279 29 I C 1.376 177.519 176.117 0.044 0.000 1.028 29 I CA -0.711 60.590 61.300 0.000 0.000 1.142 29 I CB 1.804 39.633 38.000 -0.284 0.000 1.266 29 I HN 0.805 nan 8.210 nan 0.000 0.461 30 S N 3.071 118.807 115.700 0.060 0.000 2.383 30 S HA -0.199 4.271 4.470 0.000 0.000 0.229 30 S C 1.466 176.130 174.600 0.107 0.000 1.030 30 S CA 1.119 59.364 58.200 0.075 0.000 1.002 30 S CB -0.191 63.046 63.200 0.063 0.000 0.829 30 S HN 0.667 nan 8.310 nan 0.000 0.467 31 E N 1.674 121.948 120.200 0.123 0.000 2.118 31 E HA -0.130 4.220 4.350 0.000 0.000 0.195 31 E C 1.755 178.522 176.600 0.278 0.000 0.992 31 E CA 1.369 57.875 56.400 0.177 0.000 0.804 31 E CB -0.411 29.425 29.700 0.226 0.000 0.741 31 E HN 0.718 nan 8.360 nan 0.000 0.458 32 D N -0.243 120.315 120.400 0.263 0.000 2.183 32 D HA -0.079 4.561 4.640 0.000 0.000 0.203 32 D C 1.680 178.211 176.300 0.386 0.000 0.969 32 D CA 0.692 54.931 54.000 0.399 0.000 0.842 32 D CB 0.029 40.941 40.800 0.187 0.000 0.957 32 D HN 0.127 nan 8.370 nan 0.000 0.484 33 L N -0.069 121.295 121.223 0.234 0.000 2.093 33 L HA -0.063 4.277 4.340 0.000 0.000 0.208 33 L C 2.559 179.557 176.870 0.213 0.000 1.085 33 L CA 0.916 55.864 54.840 0.179 0.000 0.755 33 L CB -0.311 41.795 42.059 0.079 0.000 0.904 33 L HN 0.019 nan 8.230 nan 0.000 0.435 34 K N -0.396 120.114 120.400 0.183 0.000 2.147 34 K HA -0.225 4.095 4.320 0.000 0.000 0.205 34 K C 2.108 178.799 176.600 0.151 0.000 1.049 34 K CA 1.356 57.726 56.287 0.137 0.000 0.936 34 K CB -0.085 32.479 32.500 0.107 0.000 0.722 34 K HN 0.078 nan 8.250 nan 0.000 0.446 35 F N 0.807 120.803 119.950 0.078 0.000 2.060 35 F HA -0.191 4.336 4.527 0.000 0.000 0.295 35 F C 1.881 177.692 175.800 0.019 0.000 1.120 35 F CA 1.322 59.326 58.000 0.007 0.000 1.205 35 F CB -0.850 38.194 39.000 0.073 0.000 0.986 35 F HN 0.049 nan 8.300 nan 0.000 0.470 36 F N 0.476 120.370 119.950 -0.093 0.000 2.115 36 F HA -0.276 4.251 4.527 0.000 0.000 0.300 36 F C 2.720 178.320 175.800 -0.333 0.000 1.092 36 F CA 2.122 59.975 58.000 -0.245 0.000 1.245 36 F CB -1.195 37.790 39.000 -0.025 0.000 0.995 36 F HN 0.122 nan 8.300 nan 0.000 0.481 37 S N -0.031 115.718 115.700 0.080 0.000 2.356 37 S HA -0.171 4.300 4.470 0.000 0.000 0.223 37 S C 2.212 176.661 174.600 -0.251 0.000 1.032 37 S CA 1.229 59.409 58.200 -0.032 0.000 1.005 37 S CB -0.340 62.899 63.200 0.066 0.000 0.867 37 S HN 0.340 nan 8.310 nan 0.000 0.449 38 K N 0.731 120.977 120.400 -0.256 0.000 2.002 38 K HA -0.049 4.271 4.320 0.000 0.000 0.209 38 K C 2.065 178.401 176.600 -0.439 0.000 1.048 38 K CA 1.178 57.299 56.287 -0.277 0.000 0.930 38 K CB -0.905 31.472 32.500 -0.205 0.000 0.714 38 K HN 0.418 nan 8.250 nan 0.000 0.438 39 I N 1.647 121.781 120.570 -0.727 0.000 2.226 39 I HA -0.239 3.931 4.170 0.000 0.000 0.245 39 I C 2.159 177.712 176.117 -0.940 0.000 1.100 39 I CA 1.769 62.547 61.300 -0.869 0.000 1.374 39 I CB -0.536 36.649 38.000 -1.357 0.000 1.057 39 I HN 0.322 nan 8.210 nan 0.000 0.413 40 T N -3.457 110.392 114.554 -1.175 0.000 3.118 40 T HA 0.005 4.355 4.350 0.000 0.000 0.260 40 T C 1.552 175.835 174.700 -0.694 0.000 1.139 40 T CA 1.301 62.526 62.100 -1.459 0.000 1.085 40 T CB -0.689 67.319 68.868 -1.433 0.000 0.934 40 T HN 0.393 nan 8.240 nan 0.000 0.518 41 N N 0.739 119.176 118.700 -0.438 0.000 2.414 41 N HA 0.130 4.870 4.740 0.000 0.000 0.177 41 N C 0.305 175.737 175.510 -0.131 0.000 1.062 41 N CA -0.290 52.633 53.050 -0.210 0.000 0.890 41 N CB 0.033 38.424 38.487 -0.159 0.000 1.070 41 N HN 0.261 nan 8.380 nan 0.000 0.454 42 N N 2.125 120.726 118.700 -0.164 0.000 2.332 42 N HA -0.108 4.632 4.740 0.000 0.000 0.274 42 N C -1.144 174.365 175.510 -0.002 0.000 1.351 42 N CA 0.629 53.629 53.050 -0.083 0.000 0.875 42 N CB 0.055 38.474 38.487 -0.112 0.000 1.140 42 N HN 0.205 nan 8.380 nan 0.000 0.489 43 K N 1.421 121.822 120.400 0.002 0.000 2.532 43 K HA 0.442 4.762 4.320 0.000 0.000 0.265 43 K C -0.346 176.260 176.600 0.010 0.000 0.948 43 K CA -0.983 55.318 56.287 0.023 0.000 0.842 43 K CB 0.466 32.983 32.500 0.028 0.000 1.392 43 K HN 0.288 nan 8.250 nan 0.000 0.436 44 C N 0.015 119.321 119.300 0.011 0.000 2.505 44 C HA 0.065 4.525 4.460 0.000 0.000 0.279 44 C C 0.597 175.589 174.990 0.003 0.000 1.316 44 C CA 0.578 59.599 59.018 0.005 0.000 1.720 44 C CB -0.645 27.097 27.740 0.004 0.000 2.050 44 C HN 0.852 nan 8.230 nan 0.000 0.493 45 D N 0.964 121.366 120.400 0.004 0.000 2.365 45 D HA 0.072 4.712 4.640 0.000 0.000 0.237 45 D C 1.308 177.610 176.300 0.003 0.000 1.190 45 D CA 0.354 54.355 54.000 0.003 0.000 0.867 45 D CB 1.150 41.952 40.800 0.002 0.000 1.050 45 D HN 0.406 nan 8.370 nan 0.000 0.491 46 S N 3.324 119.025 115.700 0.001 0.000 2.402 46 S HA -0.231 4.239 4.470 0.000 0.000 0.233 46 S C 1.181 175.782 174.600 0.003 0.000 1.030 46 S CA 1.168 59.368 58.200 0.001 0.000 1.003 46 S CB -0.321 62.879 63.200 0.000 0.000 0.813 46 S HN 0.587 nan 8.310 nan 0.000 0.477 47 N N 0.841 119.543 118.700 0.003 0.000 2.449 47 N HA 0.153 4.893 4.740 0.000 0.000 0.191 47 N C 0.007 175.520 175.510 0.005 0.000 1.161 47 N CA 0.171 53.223 53.050 0.003 0.000 0.863 47 N CB 0.197 38.685 38.487 0.002 0.000 0.980 47 N HN 0.499 nan 8.380 nan 0.000 0.458 48 K N 0.333 120.737 120.400 0.006 0.000 2.313 48 K HA 0.478 4.798 4.320 0.000 0.000 0.235 48 K C -0.536 176.071 176.600 0.013 0.000 1.035 48 K CA -0.630 55.663 56.287 0.009 0.000 0.868 48 K CB 1.962 34.467 32.500 0.007 0.000 1.232 48 K HN -0.171 nan 8.250 nan 0.000 0.459 49 K N 0.702 121.112 120.400 0.018 0.000 2.444 49 K HA 0.382 4.702 4.320 0.000 0.000 0.252 49 K C -0.897 175.728 176.600 0.041 0.000 0.993 49 K CA -1.042 55.261 56.287 0.025 0.000 0.847 49 K CB 1.516 34.031 32.500 0.024 0.000 1.340 49 K HN 0.407 nan 8.250 nan 0.000 0.446 50 N N 0.301 119.039 118.700 0.063 0.000 2.466 50 N HA 0.444 5.184 4.740 0.000 0.000 0.294 50 N C -1.226 174.351 175.510 0.112 0.000 1.129 50 N CA -0.403 52.721 53.050 0.123 0.000 0.931 50 N CB 1.813 40.442 38.487 0.237 0.000 1.193 50 N HN 0.618 nan 8.380 nan 0.000 0.500 51 A N 1.790 124.684 122.820 0.125 0.000 2.303 51 A HA 0.616 4.936 4.320 0.000 0.000 0.320 51 A C -0.585 177.088 177.584 0.149 0.000 1.192 51 A CA -0.651 51.441 52.037 0.091 0.000 0.821 51 A CB 0.340 19.358 19.000 0.029 0.000 1.188 51 A HN 0.570 nan 8.150 nan 0.000 0.492 52 L N 4.160 125.459 121.223 0.126 0.000 2.276 52 L HA 0.441 4.781 4.340 0.000 0.000 0.286 52 L C -0.560 176.373 176.870 0.104 0.000 1.024 52 L CA -0.248 54.688 54.840 0.160 0.000 0.826 52 L CB 0.914 43.072 42.059 0.165 0.000 1.211 52 L HN 0.584 nan 8.230 nan 0.000 0.422 53 I N 5.277 125.904 120.570 0.096 0.000 2.428 53 I HA 0.427 4.597 4.170 0.000 0.000 0.289 53 I C 0.195 176.343 176.117 0.051 0.000 1.019 53 I CA -0.124 61.199 61.300 0.038 0.000 1.351 53 I CB 1.339 39.342 38.000 0.005 0.000 1.412 53 I HN 0.681 nan 8.210 nan 0.000 0.513 54 M N 3.920 123.530 119.600 0.018 0.000 2.534 54 M HA 0.616 5.096 4.480 0.000 0.000 0.280 54 M C -0.464 175.841 176.300 0.009 0.000 1.217 54 M CA -0.797 54.512 55.300 0.015 0.000 0.893 54 M CB 1.567 34.211 32.600 0.073 0.000 1.730 54 M HN 0.466 nan 8.290 nan 0.000 0.483 55 G N 0.875 109.673 108.800 -0.004 0.000 2.636 55 G HA2 0.246 4.206 3.960 0.000 0.000 0.246 55 G HA3 0.246 4.206 3.960 0.000 0.000 0.246 55 G C 0.312 175.259 174.900 0.079 0.000 1.216 55 G CA -0.472 44.640 45.100 0.019 0.000 0.854 55 G HN 0.977 nan 8.290 nan 0.000 0.572 56 R N 0.292 120.846 120.500 0.090 0.000 2.073 56 R HA -0.091 4.249 4.340 0.000 0.000 0.234 56 R C 2.405 178.815 176.300 0.183 0.000 1.134 56 R CA 1.661 57.862 56.100 0.168 0.000 0.952 56 R CB -0.293 30.084 30.300 0.129 0.000 0.850 56 R HN 0.609 nan 8.270 nan 0.000 0.433 57 K N -0.668 119.790 120.400 0.096 0.000 2.074 57 K HA -0.135 4.185 4.320 0.000 0.000 0.209 57 K C 2.026 178.657 176.600 0.052 0.000 1.048 57 K CA 2.162 58.483 56.287 0.056 0.000 0.926 57 K CB -0.187 32.329 32.500 0.027 0.000 0.713 57 K HN 0.240 nan 8.250 nan 0.000 0.444 58 T N 0.463 115.057 114.554 0.066 0.000 2.821 58 T HA -0.178 4.172 4.350 0.000 0.000 0.267 58 T C 1.161 175.935 174.700 0.124 0.000 1.046 58 T CA 0.908 63.040 62.100 0.054 0.000 1.139 58 T CB -0.243 68.645 68.868 0.035 0.000 0.871 58 T HN 0.482 nan 8.240 nan 0.000 0.454 59 W N 2.130 123.413 121.300 -0.029 0.000 2.342 59 W HA -0.187 4.473 4.660 0.000 0.000 0.297 59 W C 1.238 177.742 176.519 -0.025 0.000 1.213 59 W CA 0.984 58.318 57.345 -0.018 0.000 1.251 59 W CB -0.044 29.414 29.460 -0.005 0.000 1.136 59 W HN 0.250 nan 8.180 nan 0.000 0.526 60 D N 0.070 120.422 120.400 -0.080 0.000 2.144 60 D HA -0.145 4.495 4.640 0.000 0.000 0.200 60 D C 2.338 178.517 176.300 -0.202 0.000 0.978 60 D CA 1.691 55.561 54.000 -0.216 0.000 0.833 60 D CB -0.625 40.119 40.800 -0.093 0.000 0.961 60 D HN 0.064 nan 8.370 nan 0.000 0.470 61 S N 0.640 116.268 115.700 -0.120 0.000 2.382 61 S HA -0.080 4.390 4.470 0.000 0.000 0.228 61 S C 1.970 176.483 174.600 -0.145 0.000 1.027 61 S CA 0.440 58.569 58.200 -0.117 0.000 0.991 61 S CB -0.002 63.145 63.200 -0.087 0.000 0.823 61 S HN 0.267 nan 8.310 nan 0.000 0.469 62 I N 0.858 121.336 120.570 -0.153 0.000 2.756 62 I HA -0.040 4.130 4.170 0.000 0.000 0.262 62 I C 1.836 177.804 176.117 -0.247 0.000 1.225 62 I CA 1.092 62.297 61.300 -0.159 0.000 1.472 62 I CB -1.487 36.474 38.000 -0.064 0.000 1.094 62 I HN 0.506 nan 8.210 nan 0.000 0.454 63 G N 1.717 110.315 108.800 -0.338 0.000 2.132 63 G HA2 -0.302 3.658 3.960 0.000 0.000 0.228 63 G HA3 -0.302 3.658 3.960 0.000 0.000 0.228 63 G C 0.577 175.158 174.900 -0.532 0.000 1.000 63 G CA 0.030 44.924 45.100 -0.343 0.000 0.693 63 G HN 0.416 nan 8.290 nan 0.000 0.515 64 R N -1.433 118.449 120.500 -1.030 0.000 3.387 64 R HA -0.215 4.125 4.340 0.000 0.000 0.254 64 R C 0.290 176.081 176.300 -0.849 0.000 1.006 64 R CA 1.594 56.638 56.100 -1.761 0.000 0.677 64 R CB -1.204 28.443 30.300 -1.088 0.000 1.063 64 R HN 0.719 nan 8.270 nan 0.000 0.453 65 R N 0.605 120.801 120.500 -0.506 0.000 2.575 65 R HA 0.347 4.687 4.340 0.000 0.000 0.293 65 R C -2.181 174.202 176.300 0.138 0.000 0.983 65 R CA -1.994 54.066 56.100 -0.068 0.000 0.887 65 R CB 1.884 32.137 30.300 -0.079 0.000 1.184 65 R HN -0.056 nan 8.270 nan 0.000 0.445 66 P HA -0.047 nan 4.420 nan 0.000 0.267 66 P C -0.662 176.729 177.300 0.152 0.000 1.201 66 P CA 0.137 63.380 63.100 0.239 0.000 0.775 66 P CB 0.899 32.698 31.700 0.166 0.000 0.854 67 L N 1.815 123.126 121.223 0.148 0.000 2.282 67 L HA 0.330 4.670 4.340 0.000 0.000 0.288 67 L C 1.163 178.079 176.870 0.077 0.000 1.033 67 L CA -0.976 53.931 54.840 0.112 0.000 0.807 67 L CB 0.822 42.967 42.059 0.144 0.000 1.209 67 L HN 0.421 nan 8.230 nan 0.000 0.423 68 K N 3.725 124.158 120.400 0.055 0.000 2.561 68 K HA -0.117 4.203 4.320 0.000 0.000 0.280 68 K C 0.687 177.302 176.600 0.025 0.000 0.975 68 K CA 0.519 56.828 56.287 0.036 0.000 1.024 68 K CB 0.223 32.739 32.500 0.026 0.000 0.883 68 K HN 0.742 nan 8.250 nan 0.000 0.496 69 N N 0.686 119.398 118.700 0.020 0.000 2.857 69 N HA -0.243 4.497 4.740 0.000 0.000 0.242 69 N C -0.469 175.049 175.510 0.014 0.000 0.983 69 N CA 1.605 54.662 53.050 0.012 0.000 0.934 69 N CB -0.813 37.673 38.487 -0.001 0.000 1.115 69 N HN 0.589 nan 8.380 nan 0.000 0.593 70 R N -0.010 120.505 120.500 0.024 0.000 3.006 70 R HA 0.771 5.111 4.340 0.000 0.000 0.235 70 R C -0.035 176.290 176.300 0.041 0.000 1.362 70 R CA -0.687 55.431 56.100 0.030 0.000 1.067 70 R CB 1.362 31.676 30.300 0.024 0.000 1.396 70 R HN -0.025 nan 8.270 nan 0.000 0.504 71 I N 1.793 122.390 120.570 0.045 0.000 2.439 71 I HA 0.337 4.507 4.170 0.000 0.000 0.285 71 I C -0.665 175.471 176.117 0.031 0.000 1.021 71 I CA -0.499 60.822 61.300 0.035 0.000 1.091 71 I CB 1.766 39.785 38.000 0.031 0.000 1.242 71 I HN 0.337 nan 8.210 nan 0.000 0.439 72 I N 6.733 127.305 120.570 0.002 0.000 2.371 72 I HA 0.238 4.408 4.170 0.000 0.000 0.290 72 I C -0.270 175.776 176.117 -0.119 0.000 1.028 72 I CA -0.612 60.662 61.300 -0.043 0.000 1.345 72 I CB 1.505 39.459 38.000 -0.077 0.000 1.407 72 I HN 0.185 nan 8.210 nan 0.000 0.501 73 V N 7.845 127.717 119.914 -0.069 0.000 2.311 73 V HA 0.235 4.355 4.120 0.000 0.000 0.275 73 V C 0.110 176.153 176.094 -0.087 0.000 1.022 73 V CA -0.597 61.683 62.300 -0.032 0.000 0.830 73 V CB 1.531 33.362 31.823 0.014 0.000 1.012 73 V HN 0.383 nan 8.190 nan 0.000 0.452 74 V N 6.711 126.516 119.914 -0.182 0.000 2.465 74 V HA 0.418 4.538 4.120 0.000 0.000 0.279 74 V C -0.060 176.007 176.094 -0.045 0.000 1.045 74 V CA -0.468 61.707 62.300 -0.208 0.000 0.938 74 V CB 1.604 33.123 31.823 -0.506 0.000 0.986 74 V HN 0.612 nan 8.190 nan 0.000 0.467 75 I N 4.650 125.216 120.570 -0.006 0.000 2.312 75 I HA 0.563 4.733 4.170 0.000 0.000 0.290 75 I C 0.211 176.345 176.117 0.029 0.000 1.008 75 I CA 0.867 62.191 61.300 0.039 0.000 1.226 75 I CB 1.438 39.459 38.000 0.034 0.000 1.371 75 I HN 0.702 nan 8.210 nan 0.000 0.468 76 S N 2.976 118.695 115.700 0.032 0.000 2.543 76 S HA 0.332 4.802 4.470 0.000 0.000 0.274 76 S C 0.716 175.332 174.600 0.026 0.000 1.149 76 S CA 0.014 58.232 58.200 0.031 0.000 0.866 76 S CB 1.106 64.325 63.200 0.031 0.000 1.111 76 S HN 0.633 nan 8.310 nan 0.000 0.457 77 S N 2.624 118.341 115.700 0.028 0.000 2.395 77 S HA -0.033 4.437 4.470 0.000 0.000 0.225 77 S C 1.841 176.450 174.600 0.015 0.000 1.027 77 S CA 1.448 59.662 58.200 0.023 0.000 0.965 77 S CB -0.692 62.522 63.200 0.024 0.000 0.812 77 S HN 1.024 nan 8.310 nan 0.000 0.482 78 S N 1.839 117.550 115.700 0.019 0.000 2.355 78 S HA 0.250 4.720 4.470 0.000 0.000 0.216 78 S C 0.824 175.433 174.600 0.015 0.000 1.037 78 S CA -0.349 57.862 58.200 0.017 0.000 0.955 78 S CB -1.314 61.901 63.200 0.024 0.000 0.877 78 S HN 0.467 nan 8.310 nan 0.000 0.488 79 L N 3.702 124.940 121.223 0.026 0.000 2.769 79 L HA 0.049 4.389 4.340 0.000 0.000 0.293 79 L C -2.384 174.483 176.870 -0.006 0.000 1.224 79 L CA -1.010 53.846 54.840 0.027 0.000 0.906 79 L CB 0.059 42.142 42.059 0.041 0.000 1.193 79 L HN 0.208 nan 8.230 nan 0.000 0.488 80 P HA -0.000 nan 4.420 nan 0.000 0.268 80 P C -0.991 176.277 177.300 -0.053 0.000 1.205 80 P CA -0.174 62.913 63.100 -0.022 0.000 0.771 80 P CB 0.458 32.155 31.700 -0.005 0.000 0.858 81 Q N 1.768 121.521 119.800 -0.077 0.000 3.223 81 Q HA 0.018 4.358 4.340 0.000 0.000 0.299 81 Q C -0.179 175.767 176.000 -0.090 0.000 1.385 81 Q CA 0.102 55.832 55.803 -0.121 0.000 0.942 81 Q CB -1.039 27.610 28.738 -0.148 0.000 1.748 81 Q HN 0.408 nan 8.270 nan 0.000 0.523 82 D N 0.325 120.687 120.400 -0.063 0.000 2.455 82 D HA -0.138 4.502 4.640 0.000 0.000 0.265 82 D C 0.045 176.319 176.300 -0.044 0.000 1.284 82 D CA 0.091 54.069 54.000 -0.036 0.000 0.944 82 D CB 1.043 41.840 40.800 -0.005 0.000 1.121 82 D HN 0.191 nan 8.370 nan 0.000 0.525 83 E N 1.900 122.077 120.200 -0.038 0.000 2.478 83 E HA -0.067 4.283 4.350 0.000 0.000 0.198 83 E C 1.688 178.276 176.600 -0.020 0.000 1.046 83 E CA 0.355 56.733 56.400 -0.036 0.000 0.870 83 E CB 0.060 29.741 29.700 -0.032 0.000 0.818 83 E HN 0.706 nan 8.360 nan 0.000 0.527 84 A N 1.403 124.217 122.820 -0.010 0.000 1.848 84 A HA -0.158 4.162 4.320 0.000 0.000 0.211 84 A C 1.217 178.806 177.584 0.008 0.000 1.225 84 A CA 0.905 52.944 52.037 0.004 0.000 0.637 84 A CB -0.631 18.378 19.000 0.015 0.000 0.867 84 A HN 0.124 nan 8.150 nan 0.000 0.463 85 D N 0.284 120.696 120.400 0.020 0.000 2.401 85 D HA 0.155 4.795 4.640 0.000 0.000 0.254 85 D C -1.429 174.876 176.300 0.009 0.000 1.192 85 D CA -1.347 52.670 54.000 0.028 0.000 0.885 85 D CB 1.153 41.989 40.800 0.060 0.000 1.147 85 D HN 0.131 nan 8.370 nan 0.000 0.478 86 P HA -0.047 nan 4.420 nan 0.000 0.224 86 P C 0.470 177.773 177.300 0.005 0.000 1.157 86 P CA 0.470 63.572 63.100 0.003 0.000 0.799 86 P CB 0.506 32.211 31.700 0.007 0.000 0.809 87 N N 0.055 118.765 118.700 0.016 0.000 2.461 87 N HA 0.059 4.799 4.740 0.000 0.000 0.188 87 N C 0.151 175.661 175.510 0.001 0.000 1.134 87 N CA 0.479 53.542 53.050 0.021 0.000 0.878 87 N CB 0.516 39.028 38.487 0.042 0.000 0.972 87 N HN 0.136 nan 8.380 nan 0.000 0.456 88 V N 0.495 120.392 119.914 -0.028 0.000 2.686 88 V HA 0.463 4.583 4.120 0.000 0.000 0.306 88 V C -0.439 175.581 176.094 -0.123 0.000 1.065 88 V CA -0.935 61.295 62.300 -0.117 0.000 0.894 88 V CB 2.617 34.349 31.823 -0.152 0.000 1.004 88 V HN -0.235 nan 8.190 nan 0.000 0.424 89 V N 4.851 124.675 119.914 -0.149 0.000 2.971 89 V HA 0.756 4.876 4.120 0.000 0.000 0.309 89 V C -1.087 174.904 176.094 -0.172 0.000 1.130 89 V CA -0.333 61.881 62.300 -0.142 0.000 0.964 89 V CB 2.701 34.486 31.823 -0.064 0.000 1.029 89 V HN 0.677 nan 8.190 nan 0.000 0.427 90 V N 5.587 125.344 119.914 -0.262 0.000 2.630 90 V HA 0.673 4.793 4.120 0.000 0.000 0.305 90 V C -0.832 175.027 176.094 -0.393 0.000 1.046 90 V CA -0.462 61.704 62.300 -0.224 0.000 0.934 90 V CB 1.703 33.414 31.823 -0.186 0.000 1.003 90 V HN 0.735 nan 8.190 nan 0.000 0.451 91 F N 2.273 122.171 119.950 -0.086 0.000 2.588 91 F HA 0.572 5.099 4.527 0.000 0.000 0.310 91 F C 0.995 176.768 175.800 -0.045 0.000 1.082 91 F CA -0.869 57.094 58.000 -0.062 0.000 0.929 91 F CB 2.223 41.183 39.000 -0.066 0.000 1.254 91 F HN 0.259 nan 8.300 nan 0.000 0.455 92 R N 1.186 121.774 120.500 0.147 0.000 2.153 92 R HA 0.054 4.394 4.340 0.000 0.000 0.218 92 R C -0.072 176.281 176.300 0.089 0.000 1.072 92 R CA 0.562 56.713 56.100 0.084 0.000 0.990 92 R CB -0.678 29.654 30.300 0.054 0.000 0.889 92 R HN 0.764 nan 8.270 nan 0.000 0.452 93 N N -0.999 117.767 118.700 0.110 0.000 2.494 93 N HA -0.003 4.737 4.740 0.000 0.000 0.270 93 N C 0.427 175.962 175.510 0.041 0.000 1.285 93 N CA -0.518 52.576 53.050 0.074 0.000 0.812 93 N CB 1.443 39.971 38.487 0.070 0.000 1.557 93 N HN -0.165 nan 8.380 nan 0.000 0.487 94 L N 1.231 122.476 121.223 0.037 0.000 1.989 94 L HA -0.102 4.238 4.340 0.000 0.000 0.211 94 L C 2.449 179.231 176.870 -0.146 0.000 1.071 94 L CA 2.104 56.934 54.840 -0.016 0.000 0.749 94 L CB -0.823 41.291 42.059 0.093 0.000 0.890 94 L HN 0.901 nan 8.230 nan 0.000 0.431 95 E N -0.790 119.381 120.200 -0.047 0.000 2.065 95 E HA -0.309 4.041 4.350 0.000 0.000 0.201 95 E C 1.942 178.392 176.600 -0.250 0.000 1.016 95 E CA 1.841 58.129 56.400 -0.186 0.000 0.818 95 E CB -0.223 29.550 29.700 0.122 0.000 0.749 95 E HN 0.603 nan 8.360 nan 0.000 0.453 96 D N -0.246 120.080 120.400 -0.123 0.000 2.116 96 D HA -0.185 4.455 4.640 0.000 0.000 0.193 96 D C 2.210 178.276 176.300 -0.390 0.000 0.998 96 D CA 1.837 55.768 54.000 -0.115 0.000 0.836 96 D CB -0.220 40.625 40.800 0.074 0.000 0.951 96 D HN 0.263 nan 8.370 nan 0.000 0.449 97 S N 0.846 116.149 115.700 -0.662 0.000 2.365 97 S HA -0.189 4.281 4.470 0.000 0.000 0.225 97 S C 1.406 175.542 174.600 -0.775 0.000 1.039 97 S CA 0.556 57.959 58.200 -1.329 0.000 1.033 97 S CB -0.733 61.948 63.200 -0.865 0.000 0.887 97 S HN 0.243 nan 8.310 nan 0.000 0.447 98 I N 2.948 123.185 120.570 -0.555 0.000 2.574 98 I HA 0.126 4.296 4.170 0.000 0.000 0.291 98 I C 0.608 176.516 176.117 -0.349 0.000 1.131 98 I CA 0.336 61.359 61.300 -0.462 0.000 1.352 98 I CB -0.107 37.513 38.000 -0.633 0.000 1.431 98 I HN 0.593 nan 8.210 nan 0.000 0.543 99 E N 2.032 122.069 120.200 -0.271 0.000 2.195 99 E HA -0.043 4.307 4.350 0.000 0.000 0.153 99 E C 0.606 177.127 176.600 -0.131 0.000 0.856 99 E CA -0.266 56.035 56.400 -0.166 0.000 1.326 99 E CB -0.664 28.956 29.700 -0.134 0.000 1.891 99 E HN 0.307 nan 8.360 nan 0.000 0.660 100 N N 1.433 120.030 118.700 -0.171 0.000 2.258 100 N HA -0.102 4.638 4.740 0.000 0.000 0.187 100 N C 1.462 176.923 175.510 -0.082 0.000 1.012 100 N CA 1.657 54.638 53.050 -0.115 0.000 0.870 100 N CB -0.030 38.379 38.487 -0.129 0.000 0.977 100 N HN 0.316 nan 8.380 nan 0.000 0.434 101 L N 0.113 121.279 121.223 -0.096 0.000 1.973 101 L HA -0.073 4.267 4.340 0.000 0.000 0.208 101 L C 2.029 178.869 176.870 -0.051 0.000 1.073 101 L CA 0.792 55.591 54.840 -0.070 0.000 0.746 101 L CB -0.494 41.522 42.059 -0.072 0.000 0.891 101 L HN 0.035 nan 8.230 nan 0.000 0.433 102 M N 0.670 120.237 119.600 -0.055 0.000 2.824 102 M HA -0.145 4.335 4.480 0.000 0.000 0.239 102 M C 0.439 176.725 176.300 -0.023 0.000 1.018 102 M CA 1.072 56.351 55.300 -0.036 0.000 1.077 102 M CB -1.546 31.032 32.600 -0.038 0.000 1.393 102 M HN 0.682 nan 8.290 nan 0.000 0.561 103 N N -4.894 113.793 118.700 -0.023 0.000 3.114 103 N HA -0.078 4.662 4.740 0.000 0.000 0.367 103 N C -1.068 174.435 175.510 -0.011 0.000 1.251 103 N CA -0.535 52.508 53.050 -0.011 0.000 0.849 103 N CB -0.368 38.118 38.487 -0.001 0.000 2.130 103 N HN -0.174 nan 8.380 nan 0.000 0.361 104 D N 0.634 121.033 120.400 -0.001 0.000 2.813 104 D HA -0.143 4.497 4.640 0.000 0.000 0.218 104 D C -0.354 175.943 176.300 -0.005 0.000 1.240 104 D CA 0.914 54.915 54.000 0.002 0.000 0.644 104 D CB -1.020 39.784 40.800 0.007 0.000 0.966 104 D HN 0.402 nan 8.370 nan 0.000 0.398 105 D N -1.007 119.390 120.400 -0.005 0.000 2.384 105 D HA -0.108 4.532 4.640 0.000 0.000 0.222 105 D C 1.832 178.129 176.300 -0.004 0.000 0.976 105 D CA 1.028 55.024 54.000 -0.007 0.000 0.915 105 D CB 0.027 40.824 40.800 -0.006 0.000 0.896 105 D HN 0.505 nan 8.370 nan 0.000 0.523 106 S N -0.053 115.647 115.700 0.000 0.000 2.428 106 S HA -0.083 4.387 4.470 0.000 0.000 0.230 106 S C 0.970 175.573 174.600 0.005 0.000 1.014 106 S CA 0.045 58.248 58.200 0.004 0.000 0.957 106 S CB 0.063 63.267 63.200 0.007 0.000 0.784 106 S HN 0.013 nan 8.310 nan 0.000 0.499 107 I N 2.612 123.183 120.570 0.001 0.000 2.308 107 I HA 0.295 4.465 4.170 0.000 0.000 0.293 107 I C 1.277 177.389 176.117 -0.009 0.000 1.078 107 I CA -0.565 60.735 61.300 -0.000 0.000 1.292 107 I CB 0.692 38.686 38.000 -0.009 0.000 1.423 107 I HN 0.250 nan 8.210 nan 0.000 0.493 108 E N 4.885 125.085 120.200 -0.000 0.000 2.046 108 E HA -0.027 4.323 4.350 0.000 0.000 0.190 108 E C 0.138 176.719 176.600 -0.030 0.000 0.982 108 E CA 0.924 57.320 56.400 -0.007 0.000 0.800 108 E CB 0.409 30.113 29.700 0.007 0.000 0.756 108 E HN 0.614 nan 8.360 nan 0.000 0.449 109 N N -0.370 118.310 118.700 -0.034 0.000 2.455 109 N HA 0.375 5.115 4.740 0.000 0.000 0.278 109 N C -1.096 174.299 175.510 -0.192 0.000 1.291 109 N CA -0.523 52.444 53.050 -0.139 0.000 0.780 109 N CB 1.954 40.335 38.487 -0.176 0.000 1.520 109 N HN -0.036 nan 8.380 nan 0.000 0.486 110 I N 0.850 121.202 120.570 -0.364 0.000 2.509 110 I HA 0.453 4.623 4.170 0.000 0.000 0.293 110 I C -1.185 174.629 176.117 -0.504 0.000 1.020 110 I CA -0.601 60.534 61.300 -0.275 0.000 1.088 110 I CB 1.313 39.216 38.000 -0.161 0.000 1.267 110 I HN 0.294 nan 8.210 nan 0.000 0.430 111 F N 4.884 124.842 119.950 0.014 0.000 2.507 111 F HA 0.395 4.922 4.527 0.000 0.000 0.328 111 F C -0.090 175.762 175.800 0.086 0.000 1.136 111 F CA -0.884 57.142 58.000 0.045 0.000 0.930 111 F CB 1.844 40.821 39.000 -0.039 0.000 1.166 111 F HN -0.032 nan 8.300 nan 0.000 0.436 112 V N 3.183 123.282 119.914 0.309 0.000 2.356 112 V HA -0.006 4.114 4.120 0.000 0.000 0.258 112 V C 0.219 176.535 176.094 0.369 0.000 1.065 112 V CA -0.184 62.283 62.300 0.278 0.000 0.935 112 V CB 0.275 32.282 31.823 0.307 0.000 1.061 112 V HN 1.007 nan 8.190 nan 0.000 0.484 113 C N 4.172 123.638 119.300 0.278 0.000 2.454 113 C HA 0.598 5.058 4.460 0.000 0.000 0.321 113 C C 1.251 176.325 174.990 0.140 0.000 1.299 113 C CA 0.069 59.291 59.018 0.340 0.000 1.683 113 C CB -2.042 25.939 27.740 0.403 0.000 1.772 113 C HN 1.147 nan 8.230 nan 0.000 0.596 114 G N -0.857 107.753 108.800 -0.317 0.000 2.402 114 G HA2 0.488 4.448 3.960 0.000 0.000 0.666 114 G HA3 0.488 4.448 3.960 0.000 0.000 0.666 114 G C -0.461 174.073 174.900 -0.610 0.000 1.402 114 G CA -0.109 44.542 45.100 -0.748 0.000 0.920 114 G HN 1.456 nan 8.290 nan 0.000 0.651 115 G N -0.124 108.341 108.800 -0.557 0.000 3.393 115 G HA2 0.432 4.392 3.960 0.000 0.000 0.676 115 G HA3 0.432 4.392 3.960 0.000 0.000 0.676 115 G C 0.453 175.280 174.900 -0.122 0.000 1.224 115 G CA 0.657 45.630 45.100 -0.211 0.000 1.109 115 G HN 1.694 nan 8.290 nan 0.000 0.519 116 E N 1.441 121.702 120.200 0.101 0.000 2.108 116 E HA -0.284 4.066 4.350 0.000 0.000 0.203 116 E C 2.643 179.323 176.600 0.134 0.000 1.022 116 E CA 2.893 59.427 56.400 0.223 0.000 0.823 116 E CB -0.048 29.755 29.700 0.172 0.000 0.744 116 E HN 1.004 nan 8.360 nan 0.000 0.456 117 S N 0.416 116.155 115.700 0.064 0.000 2.356 117 S HA -0.165 4.305 4.470 0.000 0.000 0.223 117 S C 2.063 176.688 174.600 0.042 0.000 1.032 117 S CA 1.277 59.505 58.200 0.047 0.000 1.005 117 S CB -0.397 62.823 63.200 0.034 0.000 0.867 117 S HN 0.302 nan 8.310 nan 0.000 0.449 118 I N 0.589 121.156 120.570 -0.004 0.000 2.315 118 I HA -0.071 4.099 4.170 0.000 0.000 0.248 118 I C 2.395 178.553 176.117 0.067 0.000 1.117 118 I CA 1.112 62.409 61.300 -0.005 0.000 1.404 118 I CB -1.567 36.383 38.000 -0.084 0.000 1.071 118 I HN 0.229 nan 8.210 nan 0.000 0.419 119 Y N 1.160 121.512 120.300 0.087 0.000 2.089 119 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 119 Y C 2.912 178.790 175.900 -0.037 0.000 1.139 119 Y CA 1.527 59.666 58.100 0.065 0.000 1.123 119 Y CB -1.040 37.467 38.460 0.078 0.000 0.980 119 Y HN 0.080 nan 8.280 nan 0.000 0.493 120 R N 0.300 120.869 120.500 0.114 0.000 2.113 120 R HA -0.217 4.123 4.340 0.000 0.000 0.244 120 R C 1.710 178.021 176.300 0.019 0.000 1.142 120 R CA 2.226 58.328 56.100 0.004 0.000 0.953 120 R CB -0.319 29.985 30.300 0.007 0.000 0.860 120 R HN 0.280 nan 8.270 nan 0.000 0.438 121 D N -0.274 120.161 120.400 0.059 0.000 2.144 121 D HA -0.080 4.560 4.640 0.000 0.000 0.200 121 D C 1.720 178.078 176.300 0.097 0.000 0.978 121 D CA 1.399 55.438 54.000 0.066 0.000 0.833 121 D CB -0.276 40.581 40.800 0.096 0.000 0.961 121 D HN 0.394 nan 8.370 nan 0.000 0.470 122 A N 0.941 123.864 122.820 0.171 0.000 1.883 122 A HA -0.160 4.160 4.320 0.000 0.000 0.217 122 A C 2.095 179.757 177.584 0.130 0.000 1.186 122 A CA 1.004 53.198 52.037 0.261 0.000 0.624 122 A CB -0.569 18.596 19.000 0.275 0.000 0.822 122 A HN 0.146 nan 8.150 nan 0.000 0.444 123 L N -0.210 121.052 121.223 0.065 0.000 2.005 123 L HA -0.135 4.205 4.340 0.000 0.000 0.207 123 L C 2.414 179.266 176.870 -0.030 0.000 1.072 123 L CA 2.320 57.174 54.840 0.024 0.000 0.744 123 L CB -1.457 40.565 42.059 -0.060 0.000 0.895 123 L HN 0.524 nan 8.230 nan 0.000 0.433 124 K N -0.063 120.301 120.400 -0.060 0.000 2.127 124 K HA -0.216 4.104 4.320 0.000 0.000 0.208 124 K C 0.883 177.377 176.600 -0.178 0.000 1.047 124 K CA 1.822 58.055 56.287 -0.090 0.000 0.927 124 K CB 0.072 32.531 32.500 -0.069 0.000 0.716 124 K HN 0.275 nan 8.250 nan 0.000 0.450 125 D N 0.160 120.360 120.400 -0.333 0.000 2.325 125 D HA -0.009 4.631 4.640 0.000 0.000 0.225 125 D C -0.342 175.514 176.300 -0.741 0.000 1.096 125 D CA 0.145 53.740 54.000 -0.674 0.000 0.844 125 D CB -0.292 39.761 40.800 -1.245 0.000 0.925 125 D HN 0.299 nan 8.370 nan 0.000 0.513 126 N N -0.083 118.419 118.700 -0.330 0.000 2.727 126 N HA -0.231 4.509 4.740 0.000 0.000 0.249 126 N C 0.155 175.651 175.510 -0.023 0.000 1.048 126 N CA -0.096 52.883 53.050 -0.118 0.000 0.714 126 N CB -0.966 37.463 38.487 -0.097 0.000 0.959 126 N HN 0.260 nan 8.380 nan 0.000 0.544 127 F N -0.673 119.324 119.950 0.079 0.000 2.615 127 F HA 0.089 4.616 4.527 0.000 0.000 0.297 127 F C 1.435 177.290 175.800 0.092 0.000 1.124 127 F CA -0.115 57.922 58.000 0.061 0.000 1.451 127 F CB 0.474 39.499 39.000 0.041 0.000 1.103 127 F HN 0.055 nan 8.300 nan 0.000 0.569 128 V N 0.016 120.130 119.914 0.333 0.000 2.472 128 V HA 0.208 4.328 4.120 0.000 0.000 0.290 128 V C 0.164 176.497 176.094 0.398 0.000 1.037 128 V CA -0.392 62.104 62.300 0.327 0.000 0.908 128 V CB 1.526 33.531 31.823 0.304 0.000 0.985 128 V HN -0.007 nan 8.190 nan 0.000 0.454 129 D N 4.163 124.737 120.400 0.291 0.000 2.259 129 D HA 0.181 4.821 4.640 0.000 0.000 0.216 129 D C 0.820 177.353 176.300 0.388 0.000 0.961 129 D CA 0.830 54.969 54.000 0.231 0.000 0.878 129 D CB 0.382 41.250 40.800 0.113 0.000 1.009 129 D HN 0.576 nan 8.370 nan 0.000 0.490 130 R N -0.075 120.635 120.500 0.350 0.000 2.837 130 R HA 0.646 4.986 4.340 0.000 0.000 0.271 130 R C -1.324 175.096 176.300 0.201 0.000 0.993 130 R CA -0.591 55.686 56.100 0.295 0.000 0.931 130 R CB 1.904 32.260 30.300 0.092 0.000 1.206 130 R HN -0.145 nan 8.270 nan 0.000 0.474 131 I N 2.776 123.417 120.570 0.118 0.000 2.468 131 I HA 0.256 4.426 4.170 0.000 0.000 0.285 131 I C -1.363 174.839 176.117 0.142 0.000 1.039 131 I CA -0.668 60.691 61.300 0.097 0.000 1.074 131 I CB 1.772 39.727 38.000 -0.076 0.000 1.228 131 I HN 0.560 nan 8.210 nan 0.000 0.436 132 Y N 6.567 127.029 120.300 0.270 0.000 2.454 132 Y HA 0.372 4.922 4.550 0.000 0.000 0.345 132 Y C -0.105 175.961 175.900 0.277 0.000 0.970 132 Y CA -0.421 57.894 58.100 0.360 0.000 1.204 132 Y CB 1.066 39.769 38.460 0.404 0.000 1.122 132 Y HN 0.351 nan 8.280 nan 0.000 0.514 133 L N 4.640 126.091 121.223 0.380 0.000 2.298 133 L HA 0.496 4.836 4.340 0.000 0.000 0.284 133 L C -0.724 176.253 176.870 0.178 0.000 1.013 133 L CA -0.243 54.697 54.840 0.167 0.000 0.824 133 L CB 1.224 43.340 42.059 0.094 0.000 1.221 133 L HN 0.509 nan 8.230 nan 0.000 0.418 134 T N 5.595 120.206 114.554 0.095 0.000 2.733 134 T HA 0.404 4.754 4.350 0.000 0.000 0.294 134 T C 0.169 174.786 174.700 -0.140 0.000 0.956 134 T CA -0.415 61.636 62.100 -0.081 0.000 0.987 134 T CB 0.463 69.287 68.868 -0.074 0.000 0.920 134 T HN 0.502 nan 8.240 nan 0.000 0.470 135 R N 2.526 122.931 120.500 -0.157 0.000 2.202 135 R HA 0.460 4.800 4.340 0.000 0.000 0.334 135 R C -0.657 175.522 176.300 -0.202 0.000 1.036 135 R CA -0.556 55.462 56.100 -0.137 0.000 0.878 135 R CB 0.809 31.074 30.300 -0.059 0.000 1.067 135 R HN 0.367 nan 8.270 nan 0.000 0.457 136 V N 2.299 122.012 119.914 -0.336 0.000 2.427 136 V HA 0.288 4.408 4.120 0.000 0.000 0.286 136 V C 0.655 176.605 176.094 -0.240 0.000 1.034 136 V CA -0.709 61.300 62.300 -0.485 0.000 0.893 136 V CB 1.598 32.652 31.823 -1.282 0.000 0.982 136 V HN 0.862 nan 8.190 nan 0.000 0.452 137 A N 7.265 130.041 122.820 -0.072 0.000 3.202 137 A HA 0.611 4.931 4.320 0.000 0.000 0.258 137 A C 0.020 177.773 177.584 0.283 0.000 1.572 137 A CA -0.129 51.995 52.037 0.145 0.000 1.241 137 A CB -0.701 18.428 19.000 0.216 0.000 1.127 137 A HN 0.931 nan 8.150 nan 0.000 0.648 138 L N -2.562 118.748 121.223 0.144 0.000 2.541 138 L HA 0.734 5.074 4.340 0.000 0.000 0.266 138 L C -0.496 176.451 176.870 0.129 0.000 0.966 138 L CA -0.570 54.402 54.840 0.220 0.000 0.871 138 L CB 1.796 43.960 42.059 0.176 0.000 1.232 138 L HN 0.149 nan 8.230 nan 0.000 0.408 139 E N 1.382 121.569 120.200 -0.023 0.000 2.562 139 E HA 0.178 4.528 4.350 0.000 0.000 0.214 139 E C -0.629 175.995 176.600 0.039 0.000 0.979 139 E CA 0.235 56.594 56.400 -0.069 0.000 1.002 139 E CB 0.621 29.977 29.700 -0.574 0.000 1.048 139 E HN 0.860 nan 8.360 nan 0.000 0.488 140 D N 0.767 121.201 120.400 0.058 0.000 3.018 140 D HA 0.256 4.896 4.640 0.000 0.000 0.331 140 D C -0.365 175.901 176.300 -0.057 0.000 1.334 140 D CA -0.084 53.930 54.000 0.024 0.000 0.900 140 D CB 0.366 41.208 40.800 0.071 0.000 1.059 140 D HN 0.263 nan 8.370 nan 0.000 0.498 141 I N -3.968 116.481 120.570 -0.202 0.000 3.074 141 I HA 0.523 4.693 4.170 0.000 0.000 0.310 141 I C -0.421 175.372 176.117 -0.540 0.000 1.153 141 I CA -1.137 59.968 61.300 -0.326 0.000 0.993 141 I CB 2.208 39.997 38.000 -0.352 0.000 1.237 141 I HN -0.265 nan 8.210 nan 0.000 0.443 142 E N 1.751 121.711 120.200 -0.400 0.000 2.373 142 E HA 0.358 4.708 4.350 0.000 0.000 0.267 142 E C -1.797 174.519 176.600 -0.473 0.000 1.032 142 E CA 0.049 56.263 56.400 -0.310 0.000 0.889 142 E CB 0.816 30.426 29.700 -0.149 0.000 0.984 142 E HN 0.389 nan 8.360 nan 0.000 0.425 143 F N 1.053 120.981 119.950 -0.038 0.000 2.588 143 F HA 0.162 4.689 4.527 0.000 0.000 0.310 143 F C 0.395 176.100 175.800 -0.158 0.000 1.082 143 F CA -0.865 57.030 58.000 -0.174 0.000 0.929 143 F CB 1.722 40.541 39.000 -0.301 0.000 1.254 143 F HN 0.415 nan 8.300 nan 0.000 0.455 144 D N -2.051 118.340 120.400 -0.016 0.000 2.510 144 D HA 0.176 4.816 4.640 0.000 0.000 0.234 144 D C -0.182 176.091 176.300 -0.045 0.000 1.178 144 D CA 0.155 54.169 54.000 0.022 0.000 0.816 144 D CB 0.448 41.267 40.800 0.032 0.000 1.143 144 D HN 0.281 nan 8.370 nan 0.000 0.526 145 T N -0.129 114.262 114.554 -0.271 0.000 2.876 145 T HA 0.554 4.904 4.350 0.000 0.000 0.289 145 T C -1.405 173.001 174.700 -0.490 0.000 1.014 145 T CA -0.442 61.547 62.100 -0.186 0.000 0.986 145 T CB 1.550 70.376 68.868 -0.070 0.000 1.021 145 T HN -0.042 nan 8.240 nan 0.000 0.458 146 Y N 0.421 120.749 120.300 0.047 0.000 2.605 146 Y HA 0.643 5.193 4.550 0.000 0.000 0.343 146 Y C -0.673 175.299 175.900 0.120 0.000 1.036 146 Y CA -1.488 56.627 58.100 0.025 0.000 1.065 146 Y CB 1.535 39.983 38.460 -0.019 0.000 1.288 146 Y HN 0.689 nan 8.280 nan 0.000 0.481 147 F N 5.592 125.599 119.950 0.096 0.000 2.410 147 F HA 0.537 5.064 4.527 0.000 0.000 0.349 147 F C -2.174 173.614 175.800 -0.021 0.000 1.117 147 F CA -2.424 55.563 58.000 -0.021 0.000 1.104 147 F CB 0.965 39.868 39.000 -0.161 0.000 1.122 147 F HN 0.218 nan 8.300 nan 0.000 0.483 148 P HA -0.026 nan 4.420 nan 0.000 0.271 148 P C -0.930 176.114 177.300 -0.426 0.000 1.233 148 P CA -0.140 62.718 63.100 -0.404 0.000 0.789 148 P CB 0.606 32.075 31.700 -0.386 0.000 0.951 149 E N 0.934 120.996 120.200 -0.229 0.000 2.384 149 E HA 0.136 4.486 4.350 0.000 0.000 0.266 149 E C 0.328 176.806 176.600 -0.203 0.000 1.012 149 E CA -0.107 56.198 56.400 -0.159 0.000 0.901 149 E CB 0.064 29.709 29.700 -0.091 0.000 0.967 149 E HN 0.347 nan 8.360 nan 0.000 0.435 150 I N 6.093 126.550 120.570 -0.188 0.000 2.581 150 I HA -0.002 4.168 4.170 0.000 0.000 0.285 150 I C -1.475 174.613 176.117 -0.049 0.000 1.129 150 I CA -1.372 59.798 61.300 -0.217 0.000 1.397 150 I CB -0.011 37.773 38.000 -0.359 0.000 1.399 150 I HN 0.162 nan 8.210 nan 0.000 0.537 151 P HA -0.011 nan 4.420 nan 0.000 0.267 151 P C 0.176 177.593 177.300 0.195 0.000 1.200 151 P CA -0.014 63.159 63.100 0.121 0.000 0.772 151 P CB 0.718 32.523 31.700 0.176 0.000 0.855 152 E N 0.342 120.615 120.200 0.121 0.000 2.331 152 E HA -0.136 4.214 4.350 0.000 0.000 0.199 152 E C 1.493 178.157 176.600 0.106 0.000 1.008 152 E CA 1.589 58.056 56.400 0.113 0.000 0.843 152 E CB -0.377 29.363 29.700 0.067 0.000 0.761 152 E HN 0.639 nan 8.360 nan 0.000 0.507 153 T N -1.275 113.326 114.554 0.079 0.000 3.113 153 T HA -0.063 4.287 4.350 0.000 0.000 0.263 153 T C 0.371 174.972 174.700 -0.164 0.000 1.143 153 T CA 0.328 62.391 62.100 -0.062 0.000 1.090 153 T CB -0.189 68.587 68.868 -0.153 0.000 0.922 153 T HN -0.103 nan 8.240 nan 0.000 0.521 154 F N 0.834 120.836 119.950 0.086 0.000 2.422 154 F HA 0.695 5.222 4.527 0.000 0.000 0.333 154 F C -0.020 175.915 175.800 0.225 0.000 1.095 154 F CA -1.426 56.666 58.000 0.153 0.000 1.038 154 F CB 1.412 40.501 39.000 0.148 0.000 1.156 154 F HN -0.059 nan 8.300 nan 0.000 0.483 155 L N 4.717 126.190 121.223 0.417 0.000 2.422 155 L HA 0.483 4.823 4.340 0.000 0.000 0.264 155 L C -2.528 174.451 176.870 0.182 0.000 0.984 155 L CA -2.186 52.832 54.840 0.297 0.000 0.819 155 L CB 3.013 45.156 42.059 0.141 0.000 1.330 155 L HN 0.329 nan 8.230 nan 0.000 0.410 156 P HA 0.035 nan 4.420 nan 0.000 0.276 156 P C 0.188 177.371 177.300 -0.195 0.000 1.243 156 P CA -0.064 62.729 63.100 -0.513 0.000 0.768 156 P CB 1.575 32.900 31.700 -0.625 0.000 0.856 157 V N 1.242 121.082 119.914 -0.123 0.000 3.556 157 V HA 0.391 4.511 4.120 0.000 0.000 0.287 157 V C -0.256 175.902 176.094 0.107 0.000 1.422 157 V CA 0.124 62.434 62.300 0.016 0.000 1.038 157 V CB -0.776 31.097 31.823 0.084 0.000 0.850 157 V HN 0.457 nan 8.190 nan 0.000 0.437 158 Y N 0.415 120.662 120.300 -0.089 0.000 2.480 158 Y HA 0.709 5.260 4.550 0.000 0.000 0.329 158 Y C -1.224 174.672 175.900 -0.005 0.000 1.127 158 Y CA -1.237 56.852 58.100 -0.019 0.000 1.037 158 Y CB 2.129 40.613 38.460 0.040 0.000 1.320 158 Y HN 0.156 nan 8.280 nan 0.000 0.446 159 M N 6.701 125.823 119.600 -0.796 0.000 2.122 159 M HA 0.383 4.863 4.480 0.000 0.000 0.269 159 M C -1.026 174.854 176.300 -0.699 0.000 0.954 159 M CA -0.499 54.489 55.300 -0.520 0.000 0.998 159 M CB 1.188 33.740 32.600 -0.081 0.000 1.755 159 M HN 0.831 nan 8.290 nan 0.000 0.459 160 S N 3.530 118.861 115.700 -0.615 0.000 2.606 160 S HA 0.249 4.719 4.470 0.000 0.000 0.257 160 S C 0.010 174.483 174.600 -0.211 0.000 1.327 160 S CA -0.467 57.595 58.200 -0.229 0.000 0.984 160 S CB 0.580 63.969 63.200 0.314 0.000 0.941 160 S HN 0.814 nan 8.310 nan 0.000 0.576 161 Q N 0.040 119.708 119.800 -0.219 0.000 2.500 161 Q HA 0.349 4.689 4.340 0.000 0.000 0.215 161 Q C -0.666 175.000 176.000 -0.556 0.000 1.062 161 Q CA -0.534 55.060 55.803 -0.349 0.000 0.996 161 Q CB -0.155 28.449 28.738 -0.224 0.000 1.239 161 Q HN 0.623 nan 8.270 nan 0.000 0.578 162 T N 1.169 115.400 114.554 -0.538 0.000 2.882 162 T HA 0.485 4.835 4.350 0.000 0.000 0.287 162 T C -0.893 173.455 174.700 -0.586 0.000 0.992 162 T CA -0.291 61.527 62.100 -0.470 0.000 1.076 162 T CB 0.152 68.871 68.868 -0.249 0.000 0.961 162 T HN 0.357 nan 8.240 nan 0.000 0.490 163 F N 0.739 120.432 119.950 -0.428 0.000 2.556 163 F HA 0.619 5.146 4.527 0.000 0.000 0.327 163 F C 0.456 175.969 175.800 -0.478 0.000 1.059 163 F CA -0.957 56.763 58.000 -0.467 0.000 0.953 163 F CB 1.353 39.975 39.000 -0.630 0.000 1.227 163 F HN 0.549 nan 8.300 nan 0.000 0.478 164 C N 0.916 120.261 119.300 0.075 0.000 2.493 164 C HA 0.901 5.361 4.460 0.000 0.000 0.326 164 C C -0.861 174.322 174.990 0.320 0.000 1.200 164 C CA -0.032 59.097 59.018 0.185 0.000 1.739 164 C CB 0.917 28.727 27.740 0.116 0.000 2.300 164 C HN 0.859 nan 8.230 nan 0.000 0.500 165 T N 4.575 119.329 114.554 0.334 0.000 3.578 165 T HA 0.366 4.716 4.350 0.000 0.000 0.329 165 T C -0.527 174.257 174.700 0.140 0.000 0.913 165 T CA -0.564 61.680 62.100 0.239 0.000 1.029 165 T CB 0.763 69.775 68.868 0.239 0.000 1.045 165 T HN 0.883 nan 8.240 nan 0.000 0.460 166 K N 2.735 123.196 120.400 0.101 0.000 3.129 166 K HA -0.249 4.071 4.320 0.000 0.000 0.273 166 K C 0.363 177.000 176.600 0.062 0.000 1.123 166 K CA 0.857 57.185 56.287 0.069 0.000 0.800 166 K CB -1.674 30.863 32.500 0.061 0.000 1.238 166 K HN 0.934 nan 8.250 nan 0.000 0.492 167 N N -1.235 117.507 118.700 0.070 0.000 2.878 167 N HA -0.196 4.544 4.740 0.000 0.000 0.247 167 N C -0.428 175.122 175.510 0.067 0.000 1.021 167 N CA 0.922 54.001 53.050 0.049 0.000 0.873 167 N CB -0.668 37.827 38.487 0.012 0.000 1.128 167 N HN 0.340 nan 8.380 nan 0.000 0.571 168 I N 1.278 121.911 120.570 0.105 0.000 2.331 168 I HA 0.199 4.369 4.170 0.000 0.000 0.292 168 I C 0.448 176.696 176.117 0.218 0.000 0.998 168 I CA -0.207 61.160 61.300 0.112 0.000 1.267 168 I CB 1.526 39.554 38.000 0.046 0.000 1.386 168 I HN -0.038 nan 8.210 nan 0.000 0.476 169 S N 5.619 121.425 115.700 0.176 0.000 2.585 169 S HA 0.670 5.140 4.470 0.000 0.000 0.277 169 S C -0.898 173.843 174.600 0.236 0.000 1.241 169 S CA -0.410 57.890 58.200 0.167 0.000 1.041 169 S CB 1.085 64.344 63.200 0.099 0.000 0.987 169 S HN 0.521 nan 8.310 nan 0.000 0.512 170 Y N -1.258 118.996 120.300 -0.076 0.000 2.641 170 Y HA 0.660 5.210 4.550 0.000 0.000 0.333 170 Y C -1.283 174.494 175.900 -0.204 0.000 1.174 170 Y CA -1.320 56.662 58.100 -0.196 0.000 1.057 170 Y CB 0.543 38.807 38.460 -0.327 0.000 1.322 170 Y HN 0.372 nan 8.280 nan 0.000 0.457 171 D N 0.672 120.955 120.400 -0.195 0.000 2.506 171 D HA 0.615 5.255 4.640 0.000 0.000 0.254 171 D C -1.613 174.440 176.300 -0.411 0.000 1.089 171 D CA -0.263 53.607 54.000 -0.217 0.000 1.050 171 D CB 1.934 42.664 40.800 -0.117 0.000 1.221 171 D HN 0.451 nan 8.370 nan 0.000 0.589 172 F N 0.859 120.844 119.950 0.059 0.000 2.671 172 F HA 0.356 4.883 4.527 0.000 0.000 0.332 172 F C -0.214 175.676 175.800 0.150 0.000 1.189 172 F CA -0.769 57.273 58.000 0.071 0.000 0.988 172 F CB 1.075 40.060 39.000 -0.025 0.000 1.258 172 F HN 0.072 nan 8.300 nan 0.000 0.471 173 M N 4.949 124.756 119.600 0.346 0.000 2.446 173 M HA 0.767 5.247 4.480 0.000 0.000 0.294 173 M C -1.538 174.949 176.300 0.313 0.000 1.158 173 M CA -0.871 54.586 55.300 0.262 0.000 0.899 173 M CB 3.108 35.731 32.600 0.039 0.000 1.687 173 M HN 0.451 nan 8.290 nan 0.000 0.455 174 I N -0.398 120.309 120.570 0.228 0.000 2.433 174 I HA 0.648 4.818 4.170 0.000 0.000 0.292 174 I C -1.790 174.333 176.117 0.011 0.000 1.001 174 I CA -0.591 60.788 61.300 0.131 0.000 1.119 174 I CB 1.272 39.249 38.000 -0.038 0.000 1.289 174 I HN 0.608 nan 8.210 nan 0.000 0.438 175 F N 3.498 123.491 119.950 0.072 0.000 2.421 175 F HA 0.549 5.076 4.527 0.000 0.000 0.337 175 F C 0.408 176.356 175.800 0.248 0.000 1.105 175 F CA -0.480 57.621 58.000 0.168 0.000 1.049 175 F CB 1.520 40.629 39.000 0.180 0.000 1.139 175 F HN 0.575 nan 8.300 nan 0.000 0.479 176 E N 1.241 121.673 120.200 0.386 0.000 2.212 176 E HA 0.246 4.596 4.350 0.000 0.000 0.268 176 E C -0.699 176.002 176.600 0.168 0.000 0.902 176 E CA -0.927 55.639 56.400 0.278 0.000 0.779 176 E CB 1.451 31.226 29.700 0.124 0.000 1.172 176 E HN 0.435 nan 8.360 nan 0.000 0.409 177 K N 3.841 124.166 120.400 -0.125 0.000 2.502 177 K HA 0.052 4.372 4.320 0.000 0.000 0.244 177 K C -0.614 175.827 176.600 -0.266 0.000 1.249 177 K CA -0.160 55.754 56.287 -0.622 0.000 1.193 177 K CB -0.110 31.750 32.500 -1.067 0.000 1.674 177 K HN 0.408 nan 8.250 nan 0.000 0.302 178 Q N 1.404 121.131 119.800 -0.122 0.000 2.259 178 Q HA 0.119 4.459 4.340 0.000 0.000 0.246 178 Q C 0.048 176.006 176.000 -0.069 0.000 0.920 178 Q CA -0.488 55.277 55.803 -0.064 0.000 0.895 178 Q CB 1.257 29.991 28.738 -0.007 0.000 1.220 178 Q HN 0.382 nan 8.270 nan 0.000 0.439 179 E N 1.672 121.840 120.200 -0.053 0.000 2.820 179 E HA 0.071 4.421 4.350 0.000 0.000 0.210 179 E C -0.098 176.488 176.600 -0.024 0.000 1.005 179 E CA -0.052 56.322 56.400 -0.043 0.000 1.678 179 E CB -0.180 29.484 29.700 -0.060 0.000 2.013 179 E HN 0.535 nan 8.360 nan 0.000 1.011 180 K N 1.833 122.219 120.400 -0.023 0.000 2.234 180 K HA 0.075 4.395 4.320 0.000 0.000 0.251 180 K C -0.572 176.024 176.600 -0.006 0.000 1.011 180 K CA 0.211 56.490 56.287 -0.014 0.000 0.889 180 K CB 0.341 32.832 32.500 -0.014 0.000 1.011 180 K HN 0.022 nan 8.250 nan 0.000 0.505 181 K N -0.354 120.043 120.400 -0.004 0.000 7.082 181 K HA -0.195 4.125 4.320 0.000 0.000 0.594 181 K C -0.018 176.582 176.600 0.000 0.000 2.575 181 K CA 0.607 56.893 56.287 -0.001 0.000 2.012 181 K CB -1.078 31.425 32.500 0.004 0.000 2.349 181 K HN 0.914 nan 8.250 nan 0.000 0.193 182 T N 0.951 115.505 114.554 -0.000 0.000 5.471 182 T HA 0.140 4.490 4.350 0.000 0.000 0.311 182 T C 1.522 176.223 174.700 0.001 0.000 0.900 182 T CA 0.719 62.819 62.100 0.000 0.000 1.367 182 T CB 0.114 68.981 68.868 -0.002 0.000 1.584 182 T HN 0.467 nan 8.240 nan 0.000 0.338 183 L N 0.695 121.918 121.223 -0.001 0.000 1.932 183 L HA 0.074 4.414 4.340 0.000 0.000 0.217 183 L C 0.516 177.383 176.870 -0.005 0.000 1.077 183 L CA 1.999 56.838 54.840 -0.002 0.000 0.765 183 L CB -0.441 41.615 42.059 -0.005 0.000 0.888 183 L HN 0.870 nan 8.230 nan 0.000 0.433 184 Q N 0.049 119.842 119.800 -0.011 0.000 3.241 184 Q HA -0.202 4.138 4.340 0.000 0.000 0.025 184 Q C -0.832 175.143 176.000 -0.043 0.000 1.713 184 Q CA 0.854 56.646 55.803 -0.018 0.000 0.238 184 Q CB -0.999 27.736 28.738 -0.006 0.000 0.597 184 Q HN 0.656 nan 8.270 nan 0.000 0.322 185 N N 2.091 120.749 118.700 -0.070 0.000 2.472 185 N HA 0.200 4.940 4.740 0.000 0.000 0.277 185 N C 0.477 175.861 175.510 -0.210 0.000 1.081 185 N CA 0.392 53.367 53.050 -0.126 0.000 0.973 185 N CB 0.555 38.959 38.487 -0.138 0.000 1.105 185 N HN 0.694 nan 8.380 nan 0.000 0.470 186 C N 0.793 119.948 119.300 -0.242 0.000 2.435 186 C HA -0.050 4.410 4.460 0.000 0.000 0.279 186 C C 0.930 175.434 174.990 -0.810 0.000 1.321 186 C CA 0.077 58.906 59.018 -0.314 0.000 1.752 186 C CB -0.958 26.706 27.740 -0.128 0.000 1.959 186 C HN 0.668 nan 8.230 nan 0.000 0.500 187 D N 1.579 121.216 120.400 -1.272 0.000 2.472 187 D HA 0.003 4.643 4.640 0.000 0.000 0.248 187 D C -1.170 174.667 176.300 -0.771 0.000 1.174 187 D CA -1.583 51.366 54.000 -1.751 0.000 0.883 187 D CB 0.774 40.879 40.800 -1.158 0.000 1.149 187 D HN 0.248 nan 8.370 nan 0.000 0.488 188 P HA 0.022 nan 4.420 nan 0.000 0.245 188 P C 0.552 177.847 177.300 -0.010 0.000 1.212 188 P CA 0.245 63.204 63.100 -0.235 0.000 0.774 188 P CB 0.371 31.953 31.700 -0.196 0.000 0.999 189 A N 0.204 122.956 122.820 -0.113 0.000 2.030 189 A HA 0.042 4.362 4.320 0.000 0.000 0.215 189 A C 1.517 179.081 177.584 -0.033 0.000 1.164 189 A CA 0.186 52.201 52.037 -0.037 0.000 0.697 189 A CB -0.403 18.572 19.000 -0.042 0.000 0.827 189 A HN 0.154 nan 8.150 nan 0.000 0.457 190 R N -1.939 118.513 120.500 -0.079 0.000 2.583 190 R HA 0.461 4.801 4.340 0.000 0.000 0.268 190 R C 1.113 177.406 176.300 -0.011 0.000 1.101 190 R CA 0.178 56.245 56.100 -0.054 0.000 1.180 190 R CB 0.062 30.308 30.300 -0.090 0.000 1.128 190 R HN 0.540 nan 8.270 nan 0.000 0.568 191 G N -0.033 108.763 108.800 -0.008 0.000 2.179 191 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 191 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 191 G C 0.852 175.755 174.900 0.005 0.000 0.977 191 G CA 0.209 45.313 45.100 0.008 0.000 0.641 191 G HN 0.512 nan 8.290 nan 0.000 0.533 192 Q N -0.436 119.365 119.800 0.002 0.000 2.137 192 Q HA 0.239 4.579 4.340 0.000 0.000 0.198 192 Q C 1.574 177.567 176.000 -0.013 0.000 0.960 192 Q CA 1.820 57.618 55.803 -0.009 0.000 0.847 192 Q CB -0.047 28.688 28.738 -0.005 0.000 0.915 192 Q HN 1.370 nan 8.270 nan 0.000 0.448 193 L N -3.706 117.511 121.223 -0.009 0.000 2.751 193 L HA 0.422 4.762 4.340 0.000 0.000 0.261 193 L C 0.413 177.279 176.870 -0.007 0.000 0.927 193 L CA -0.633 54.202 54.840 -0.009 0.000 0.968 193 L CB 1.409 43.462 42.059 -0.009 0.000 1.432 193 L HN -0.245 nan 8.230 nan 0.000 0.439 194 K N 1.751 122.147 120.400 -0.007 0.000 2.089 194 K HA -0.209 4.111 4.320 0.000 0.000 0.210 194 K C 1.856 178.454 176.600 -0.003 0.000 1.048 194 K CA 2.795 59.078 56.287 -0.005 0.000 0.926 194 K CB 0.014 32.511 32.500 -0.005 0.000 0.714 194 K HN 0.939 nan 8.250 nan 0.000 0.448 195 S N 0.943 116.641 115.700 -0.003 0.000 2.368 195 S HA -0.241 4.229 4.470 0.000 0.000 0.226 195 S C 2.002 176.603 174.600 0.001 0.000 1.044 195 S CA 1.755 59.955 58.200 -0.000 0.000 1.062 195 S CB -0.820 62.380 63.200 -0.001 0.000 0.931 195 S HN 0.357 nan 8.310 nan 0.000 0.440 196 I N 2.425 122.995 120.570 -0.000 0.000 2.113 196 I HA -0.179 3.991 4.170 0.000 0.000 0.238 196 I C 2.467 178.585 176.117 0.001 0.000 1.070 196 I CA 1.814 63.114 61.300 0.001 0.000 1.332 196 I CB -0.797 37.201 38.000 -0.002 0.000 1.044 196 I HN 0.217 nan 8.210 nan 0.000 0.402 197 D N 1.198 121.596 120.400 -0.003 0.000 2.126 197 D HA -0.221 4.419 4.640 0.000 0.000 0.190 197 D C 1.785 178.085 176.300 0.001 0.000 1.001 197 D CA 1.540 55.536 54.000 -0.005 0.000 0.841 197 D CB -0.490 40.303 40.800 -0.011 0.000 0.949 197 D HN 0.270 nan 8.370 nan 0.000 0.446 198 D N -0.377 120.024 120.400 0.002 0.000 2.092 198 D HA -0.109 4.531 4.640 0.000 0.000 0.193 198 D C 2.096 178.403 176.300 0.012 0.000 0.994 198 D CA 1.441 55.444 54.000 0.005 0.000 0.828 198 D CB -0.674 40.128 40.800 0.004 0.000 0.963 198 D HN 0.166 nan 8.370 nan 0.000 0.450 199 T N 0.540 115.103 114.554 0.014 0.000 2.652 199 T HA -0.126 4.224 4.350 0.000 0.000 0.267 199 T C 2.234 176.955 174.700 0.034 0.000 1.039 199 T CA 1.124 63.239 62.100 0.024 0.000 1.153 199 T CB -0.509 68.372 68.868 0.021 0.000 0.863 199 T HN -0.035 nan 8.240 nan 0.000 0.428 200 V N 1.927 121.857 119.914 0.027 0.000 2.392 200 V HA -0.184 3.936 4.120 0.000 0.000 0.249 200 V C 2.366 178.484 176.094 0.041 0.000 1.059 200 V CA 1.768 64.088 62.300 0.033 0.000 1.051 200 V CB -0.605 31.229 31.823 0.019 0.000 0.658 200 V HN 0.425 nan 8.190 nan 0.000 0.455 201 D N -0.195 120.222 120.400 0.029 0.000 2.084 201 D HA -0.124 4.516 4.640 0.000 0.000 0.194 201 D C 2.023 178.344 176.300 0.035 0.000 0.990 201 D CA 1.061 55.078 54.000 0.027 0.000 0.826 201 D CB -0.275 40.534 40.800 0.014 0.000 0.971 201 D HN 0.216 nan 8.370 nan 0.000 0.453 202 L N 0.388 121.630 121.223 0.032 0.000 2.012 202 L HA -0.134 4.206 4.340 0.000 0.000 0.210 202 L C 2.336 179.238 176.870 0.053 0.000 1.073 202 L CA 1.022 55.879 54.840 0.030 0.000 0.748 202 L CB -0.967 41.106 42.059 0.023 0.000 0.891 202 L HN 0.076 nan 8.230 nan 0.000 0.431 203 L N -0.352 120.926 121.223 0.091 0.000 2.187 203 L HA -0.112 4.228 4.340 0.000 0.000 0.213 203 L C 2.278 179.287 176.870 0.230 0.000 1.100 203 L CA 1.865 56.818 54.840 0.188 0.000 0.765 203 L CB -1.267 40.898 42.059 0.176 0.000 0.904 203 L HN 0.324 nan 8.230 nan 0.000 0.437 204 G N -1.877 107.003 108.800 0.134 0.000 2.572 204 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 204 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 204 G C 1.398 176.353 174.900 0.092 0.000 1.133 204 G CA 0.434 45.607 45.100 0.121 0.000 0.791 204 G HN 0.491 nan 8.290 nan 0.000 0.538 205 E N 0.073 120.306 120.200 0.054 0.000 2.075 205 E HA 0.071 4.421 4.350 0.000 0.000 0.190 205 E C 2.359 178.943 176.600 -0.025 0.000 0.969 205 E CA 0.066 56.474 56.400 0.014 0.000 0.815 205 E CB 0.020 29.719 29.700 -0.003 0.000 0.776 205 E HN 0.384 nan 8.360 nan 0.000 0.457 206 I N 0.884 121.410 120.570 -0.074 0.000 2.058 206 I HA -0.230 3.940 4.170 0.000 0.000 0.235 206 I C 0.925 176.856 176.117 -0.310 0.000 1.053 206 I CA 1.129 62.276 61.300 -0.255 0.000 1.313 206 I CB -0.269 37.483 38.000 -0.413 0.000 1.039 206 I HN -0.077 nan 8.210 nan 0.000 0.396 207 F N -0.128 119.826 119.950 0.007 0.000 2.378 207 F HA 0.404 4.931 4.527 0.000 0.000 0.319 207 F C 1.175 176.981 175.800 0.011 0.000 1.155 207 F CA 0.066 58.072 58.000 0.009 0.000 1.157 207 F CB 0.412 39.419 39.000 0.011 0.000 1.252 207 F HN -0.058 nan 8.300 nan 0.000 0.550 208 G N 0.220 109.142 108.800 0.202 0.000 2.542 208 G HA2 0.179 4.139 3.960 0.000 0.000 0.208 208 G HA3 0.179 4.139 3.960 0.000 0.000 0.208 208 G C 0.646 175.611 174.900 0.108 0.000 1.976 208 G CA -0.236 44.934 45.100 0.117 0.000 0.722 208 G HN 0.391 nan 8.290 nan 0.000 0.798 209 I N 1.537 122.157 120.570 0.085 0.000 3.291 209 I HA 0.194 4.364 4.170 0.000 0.000 0.279 209 I C 2.500 178.663 176.117 0.075 0.000 1.294 209 I CA 0.336 61.677 61.300 0.069 0.000 1.428 209 I CB -0.146 37.885 38.000 0.051 0.000 1.070 209 I HN 0.120 nan 8.210 nan 0.000 0.478 210 R N 0.882 121.444 120.500 0.104 0.000 2.115 210 R HA -0.033 4.307 4.340 0.000 0.000 0.226 210 R C 1.244 177.559 176.300 0.025 0.000 1.100 210 R CA 0.561 56.716 56.100 0.091 0.000 0.980 210 R CB -0.132 30.280 30.300 0.187 0.000 0.875 210 R HN 0.224 nan 8.270 nan 0.000 0.445 211 K N 1.737 122.166 120.400 0.048 0.000 2.310 211 K HA 0.034 4.354 4.320 0.000 0.000 0.290 211 K C 0.993 177.608 176.600 0.026 0.000 1.077 211 K CA -0.030 56.247 56.287 -0.018 0.000 0.922 211 K CB 0.750 33.269 32.500 0.032 0.000 1.057 211 K HN -0.020 nan 8.250 nan 0.000 0.479 212 M N 3.691 123.297 119.600 0.010 0.000 2.108 212 M HA -0.201 4.279 4.480 0.000 0.000 0.257 212 M C 1.681 178.054 176.300 0.122 0.000 1.071 212 M CA 2.359 57.700 55.300 0.068 0.000 1.093 212 M CB -0.362 32.247 32.600 0.016 0.000 1.345 212 M HN 0.991 nan 8.290 nan 0.000 0.403 213 G N -0.151 108.682 108.800 0.056 0.000 2.505 213 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 213 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 213 G C 1.025 175.994 174.900 0.115 0.000 1.145 213 G CA 1.598 46.743 45.100 0.074 0.000 0.761 213 G HN 0.499 nan 8.290 nan 0.000 0.571 214 N N -0.201 118.555 118.700 0.094 0.000 2.520 214 N HA 0.024 4.764 4.740 0.000 0.000 0.185 214 N C 2.093 177.651 175.510 0.079 0.000 1.068 214 N CA 0.358 53.457 53.050 0.081 0.000 0.911 214 N CB -0.053 38.478 38.487 0.073 0.000 0.961 214 N HN 0.300 nan 8.380 nan 0.000 0.446 215 R N -0.966 119.605 120.500 0.118 0.000 2.280 215 R HA 0.112 4.452 4.340 0.000 0.000 0.195 215 R C -0.181 176.074 176.300 -0.075 0.000 0.935 215 R CA 0.464 56.596 56.100 0.053 0.000 1.033 215 R CB 0.241 30.595 30.300 0.091 0.000 0.964 215 R HN 0.310 nan 8.270 nan 0.000 0.489 216 H N -0.007 119.073 119.070 0.017 0.000 2.386 216 H HA 0.237 4.793 4.556 0.000 0.000 0.232 216 H C -0.917 174.416 175.328 0.008 0.000 1.416 216 H CA -0.515 55.536 56.048 0.006 0.000 1.285 216 H CB 0.293 30.060 29.762 0.009 0.000 1.625 216 H HN -0.193 nan 8.280 nan 0.000 0.521 217 K N 0.876 121.317 120.400 0.068 0.000 2.401 217 K HA 0.055 4.375 4.320 0.000 0.000 0.278 217 K C -0.134 176.485 176.600 0.033 0.000 1.018 217 K CA -0.276 56.048 56.287 0.062 0.000 0.981 217 K CB 0.866 33.385 32.500 0.031 0.000 0.933 217 K HN 0.232 nan 8.250 nan 0.000 0.477 218 F N 4.182 124.094 119.950 -0.064 0.000 2.529 218 F HA 0.100 4.627 4.527 0.000 0.000 0.365 218 F C -1.772 173.920 175.800 -0.179 0.000 1.102 218 F CA -1.652 56.268 58.000 -0.132 0.000 1.271 218 F CB 0.448 39.350 39.000 -0.163 0.000 1.120 218 F HN 0.391 nan 8.300 nan 0.000 0.579 219 P HA -0.024 nan 4.420 nan 0.000 0.265 219 P C -1.299 175.914 177.300 -0.144 0.000 1.187 219 P CA 0.130 63.006 63.100 -0.373 0.000 0.766 219 P CB 0.465 31.831 31.700 -0.557 0.000 0.820 220 K N 1.808 122.165 120.400 -0.072 0.000 2.270 220 K HA 0.018 4.338 4.320 0.000 0.000 0.276 220 K C 1.425 178.032 176.600 0.012 0.000 1.023 220 K CA 0.028 56.304 56.287 -0.017 0.000 0.955 220 K CB 0.254 32.745 32.500 -0.014 0.000 0.975 220 K HN 0.428 nan 8.250 nan 0.000 0.471 221 E N 2.693 122.914 120.200 0.036 0.000 2.108 221 E HA -0.334 4.016 4.350 0.000 0.000 0.203 221 E C 1.042 177.697 176.600 0.092 0.000 1.022 221 E CA 2.016 58.469 56.400 0.090 0.000 0.823 221 E CB 0.146 29.881 29.700 0.059 0.000 0.744 221 E HN 0.676 nan 8.360 nan 0.000 0.456 222 E N 0.680 120.909 120.200 0.047 0.000 2.331 222 E HA -0.195 4.155 4.350 0.000 0.000 0.199 222 E C 1.905 178.525 176.600 0.034 0.000 1.008 222 E CA 1.450 57.870 56.400 0.034 0.000 0.843 222 E CB -0.479 29.229 29.700 0.013 0.000 0.761 222 E HN 0.714 nan 8.360 nan 0.000 0.507 223 I N -3.864 116.734 120.570 0.046 0.000 4.009 223 I HA 0.327 4.497 4.170 0.000 0.000 0.331 223 I C -0.075 176.107 176.117 0.109 0.000 1.462 223 I CA -0.873 60.450 61.300 0.037 0.000 1.117 223 I CB -0.036 37.958 38.000 -0.010 0.000 1.091 223 I HN -0.184 nan 8.210 nan 0.000 0.410 224 Y N 3.115 123.391 120.300 -0.040 0.000 2.335 224 Y HA 0.363 4.913 4.550 0.000 0.000 0.339 224 Y C 0.534 176.420 175.900 -0.023 0.000 0.987 224 Y CA -0.973 57.102 58.100 -0.043 0.000 1.140 224 Y CB 0.779 39.230 38.460 -0.015 0.000 1.173 224 Y HN 0.187 nan 8.280 nan 0.000 0.486 225 N N 3.319 121.915 118.700 -0.173 0.000 2.492 225 N HA -0.073 4.667 4.740 0.000 0.000 0.260 225 N C -0.368 175.008 175.510 -0.223 0.000 1.215 225 N CA 0.883 53.848 53.050 -0.142 0.000 0.923 225 N CB 0.725 39.184 38.487 -0.047 0.000 1.092 225 N HN 0.888 nan 8.380 nan 0.000 0.448 226 T N 3.721 118.224 114.554 -0.086 0.000 3.151 226 T HA -0.084 4.266 4.350 0.000 0.000 0.438 226 T C -1.777 172.818 174.700 -0.175 0.000 0.772 226 T CA -0.001 62.055 62.100 -0.074 0.000 2.200 226 T CB -0.814 68.061 68.868 0.012 0.000 1.653 226 T HN 0.635 nan 8.240 nan 0.000 0.581 227 P HA -0.189 nan 4.420 nan 0.000 0.217 227 P C 1.768 179.050 177.300 -0.030 0.000 1.151 227 P CA 1.579 64.675 63.100 -0.006 0.000 0.849 227 P CB -0.087 31.665 31.700 0.086 0.000 0.787 228 S N -0.890 114.787 115.700 -0.039 0.000 2.419 228 S HA -0.112 4.358 4.470 0.000 0.000 0.233 228 S C 1.048 175.604 174.600 -0.073 0.000 1.016 228 S CA 0.774 58.955 58.200 -0.032 0.000 0.974 228 S CB -1.238 61.961 63.200 -0.003 0.000 0.786 228 S HN 0.118 nan 8.310 nan 0.000 0.492 229 I N 2.402 122.885 120.570 -0.144 0.000 2.311 229 I HA 0.267 4.437 4.170 0.000 0.000 0.297 229 I C 1.518 177.486 176.117 -0.248 0.000 1.131 229 I CA -0.246 60.945 61.300 -0.182 0.000 1.289 229 I CB 0.490 38.328 38.000 -0.270 0.000 1.446 229 I HN 0.180 nan 8.210 nan 0.000 0.524 230 R N 4.338 124.694 120.500 -0.240 0.000 2.123 230 R HA 0.129 4.469 4.340 0.000 0.000 0.209 230 R C 0.857 176.786 176.300 -0.620 0.000 1.078 230 R CA 0.977 56.778 56.100 -0.498 0.000 1.028 230 R CB 0.292 30.107 30.300 -0.807 0.000 0.939 230 R HN 0.486 nan 8.270 nan 0.000 0.463 231 F N -1.423 118.523 119.950 -0.007 0.000 2.654 231 F HA 0.429 4.956 4.527 0.000 0.000 0.303 231 F C 0.952 176.785 175.800 0.056 0.000 1.099 231 F CA -0.263 57.745 58.000 0.013 0.000 1.270 231 F CB 1.673 40.681 39.000 0.013 0.000 1.024 231 F HN 0.061 nan 8.300 nan 0.000 0.548 232 G N 0.631 109.526 108.800 0.159 0.000 4.379 232 G HA2 0.157 4.117 3.960 0.000 0.000 0.290 232 G HA3 0.157 4.117 3.960 0.000 0.000 0.290 232 G C 0.276 175.143 174.900 -0.055 0.000 1.065 232 G CA -0.531 44.719 45.100 0.251 0.000 0.833 232 G HN 0.112 nan 8.290 nan 0.000 0.512 233 R N 0.907 121.289 120.500 -0.197 0.000 4.154 233 R HA 0.171 4.511 4.340 0.000 0.000 0.186 233 R C 0.722 176.954 176.300 -0.113 0.000 1.750 233 R CA -0.176 55.666 56.100 -0.429 0.000 1.431 233 R CB 0.431 30.267 30.300 -0.774 0.000 1.383 233 R HN 0.375 nan 8.270 nan 0.000 0.788 234 E N 0.611 120.756 120.200 -0.091 0.000 2.112 234 E HA -0.103 4.247 4.350 0.000 0.000 0.190 234 E C 0.406 176.870 176.600 -0.227 0.000 0.979 234 E CA 0.214 56.519 56.400 -0.158 0.000 0.814 234 E CB 0.257 29.879 29.700 -0.130 0.000 0.762 234 E HN 0.399 nan 8.360 nan 0.000 0.460 235 H N -0.075 118.899 119.070 -0.161 0.000 3.094 235 H HA -0.141 4.415 4.556 0.000 0.000 0.320 235 H C -0.126 175.041 175.328 -0.268 0.000 1.000 235 H CA 0.797 56.688 56.048 -0.262 0.000 1.413 235 H CB 0.209 29.722 29.762 -0.414 0.000 1.405 235 H HN 0.164 nan 8.280 nan 0.000 0.586 236 Y N 2.679 123.216 120.300 0.395 0.000 2.632 236 Y HA -0.082 4.468 4.550 0.000 0.000 0.301 236 Y C 2.326 178.414 175.900 0.314 0.000 1.172 236 Y CA 0.756 59.040 58.100 0.306 0.000 1.328 236 Y CB 0.142 38.801 38.460 0.332 0.000 1.016 236 Y HN 0.706 nan 8.280 nan 0.000 0.529 237 E N -0.506 119.695 120.200 0.002 0.000 2.358 237 E HA -0.124 4.226 4.350 0.000 0.000 0.195 237 E C 1.006 177.525 176.600 -0.134 0.000 1.010 237 E CA 0.440 56.754 56.400 -0.145 0.000 0.856 237 E CB -0.090 29.079 29.700 -0.886 0.000 0.795 237 E HN 0.409 nan 8.360 nan 0.000 0.504 238 F N 0.961 120.842 119.950 -0.115 0.000 2.502 238 F HA -0.067 4.460 4.527 0.000 0.000 0.298 238 F C 2.367 178.140 175.800 -0.046 0.000 1.111 238 F CA 0.582 58.510 58.000 -0.120 0.000 1.445 238 F CB -0.075 38.812 39.000 -0.187 0.000 1.081 238 F HN 0.028 nan 8.300 nan 0.000 0.558 239 Q N -0.969 118.919 119.800 0.148 0.000 2.124 239 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 239 Q C 2.105 178.179 176.000 0.124 0.000 0.977 239 Q CA 1.647 57.472 55.803 0.037 0.000 0.850 239 Q CB -0.753 27.848 28.738 -0.229 0.000 0.901 239 Q HN 0.584 nan 8.270 nan 0.000 0.429 240 Y N 0.554 120.934 120.300 0.133 0.000 2.230 240 Y HA -0.030 4.520 4.550 0.000 0.000 0.294 240 Y C 2.120 178.064 175.900 0.074 0.000 1.120 240 Y CA 0.713 58.901 58.100 0.147 0.000 1.129 240 Y CB -0.310 38.285 38.460 0.225 0.000 1.040 240 Y HN -0.071 nan 8.280 nan 0.000 0.519 241 L N 0.439 121.727 121.223 0.109 0.000 2.043 241 L HA -0.279 4.061 4.340 0.000 0.000 0.212 241 L C 1.868 178.696 176.870 -0.069 0.000 1.075 241 L CA 1.732 56.559 54.840 -0.021 0.000 0.752 241 L CB -0.581 41.523 42.059 0.075 0.000 0.891 241 L HN 0.307 nan 8.230 nan 0.000 0.432 242 D N -0.318 120.083 120.400 0.002 0.000 2.123 242 D HA -0.140 4.500 4.640 0.000 0.000 0.200 242 D C 2.034 178.287 176.300 -0.079 0.000 0.976 242 D CA 0.779 54.781 54.000 0.002 0.000 0.831 242 D CB -0.195 40.632 40.800 0.045 0.000 0.974 242 D HN 0.136 nan 8.370 nan 0.000 0.469 243 L N 0.521 121.680 121.223 -0.107 0.000 2.127 243 L HA -0.116 4.224 4.340 0.000 0.000 0.211 243 L C 1.911 178.674 176.870 -0.179 0.000 1.089 243 L CA 1.239 56.003 54.840 -0.127 0.000 0.757 243 L CB -0.610 41.381 42.059 -0.113 0.000 0.899 243 L HN -0.043 nan 8.230 nan 0.000 0.434 244 L N -0.445 120.615 121.223 -0.271 0.000 1.976 244 L HA -0.182 4.158 4.340 0.000 0.000 0.209 244 L C 2.774 179.556 176.870 -0.147 0.000 1.071 244 L CA 2.200 56.880 54.840 -0.266 0.000 0.746 244 L CB -0.928 40.917 42.059 -0.357 0.000 0.890 244 L HN 0.576 nan 8.230 nan 0.000 0.432 245 S N -1.583 114.052 115.700 -0.108 0.000 2.481 245 S HA -0.169 4.301 4.470 0.000 0.000 0.231 245 S C 2.093 176.623 174.600 -0.116 0.000 0.996 245 S CA 0.730 58.885 58.200 -0.074 0.000 0.942 245 S CB -0.504 62.704 63.200 0.013 0.000 0.768 245 S HN 0.385 nan 8.310 nan 0.000 0.520 246 R N 1.111 121.530 120.500 -0.134 0.000 2.115 246 R HA 0.019 4.359 4.340 0.000 0.000 0.226 246 R C 2.361 178.596 176.300 -0.108 0.000 1.100 246 R CA 1.332 57.340 56.100 -0.153 0.000 0.980 246 R CB -0.315 29.899 30.300 -0.144 0.000 0.875 246 R HN 0.494 nan 8.270 nan 0.000 0.445 247 V N -1.434 118.428 119.914 -0.086 0.000 2.649 247 V HA -0.036 4.084 4.120 0.000 0.000 0.248 247 V C 1.805 177.868 176.094 -0.052 0.000 1.054 247 V CA 0.944 63.217 62.300 -0.046 0.000 1.073 247 V CB -0.355 31.458 31.823 -0.018 0.000 0.699 247 V HN 0.151 nan 8.190 nan 0.000 0.463 248 L N 0.794 121.965 121.223 -0.087 0.000 2.265 248 L HA -0.025 4.315 4.340 0.000 0.000 0.215 248 L C 2.396 179.191 176.870 -0.125 0.000 1.117 248 L CA 2.287 57.050 54.840 -0.128 0.000 0.782 248 L CB -0.760 41.232 42.059 -0.112 0.000 0.914 248 L HN 0.602 nan 8.230 nan 0.000 0.441 249 E N -0.978 119.162 120.200 -0.100 0.000 2.127 249 E HA -0.028 4.322 4.350 0.000 0.000 0.191 249 E C 1.484 178.049 176.600 -0.060 0.000 0.964 249 E CA 0.979 57.325 56.400 -0.088 0.000 0.832 249 E CB 0.138 29.771 29.700 -0.112 0.000 0.790 249 E HN 0.489 nan 8.360 nan 0.000 0.465 250 N N -0.628 118.040 118.700 -0.054 0.000 2.227 250 N HA 0.199 4.939 4.740 0.000 0.000 0.196 250 N C 0.145 175.662 175.510 0.012 0.000 1.142 250 N CA 0.449 53.477 53.050 -0.036 0.000 0.887 250 N CB 0.851 39.286 38.487 -0.086 0.000 1.022 250 N HN 0.098 nan 8.380 nan 0.000 0.500 251 G N 0.700 109.526 108.800 0.043 0.000 2.150 251 G HA2 0.289 4.249 3.960 0.000 0.000 0.250 251 G HA3 0.289 4.249 3.960 0.000 0.000 0.250 251 G C 0.027 175.059 174.900 0.220 0.000 1.179 251 G CA -0.066 45.113 45.100 0.132 0.000 0.934 251 G HN 0.322 nan 8.290 nan 0.000 0.453 252 A N 3.387 126.283 122.820 0.126 0.000 2.366 252 A HA 0.464 4.784 4.320 0.000 0.000 0.272 252 A C -0.164 177.445 177.584 0.042 0.000 1.135 252 A CA -0.641 51.458 52.037 0.103 0.000 0.804 252 A CB 0.270 19.289 19.000 0.031 0.000 1.064 252 A HN 0.813 nan 8.150 nan 0.000 0.499 253 Y N 3.541 123.776 120.300 -0.109 0.000 2.605 253 Y HA 0.350 4.900 4.550 0.000 0.000 0.336 253 Y C 0.832 176.579 175.900 -0.255 0.000 1.111 253 Y CA 0.753 58.615 58.100 -0.395 0.000 1.422 253 Y CB 0.228 38.476 38.460 -0.353 0.000 1.193 253 Y HN 0.740 nan 8.280 nan 0.000 0.526 254 R N 4.878 124.959 120.500 -0.699 0.000 2.604 254 R HA 0.341 4.681 4.340 0.000 0.000 0.270 254 R C -1.293 174.694 176.300 -0.521 0.000 1.052 254 R CA -1.102 54.714 56.100 -0.472 0.000 0.902 254 R CB 1.281 31.422 30.300 -0.264 0.000 1.233 254 R HN 0.530 nan 8.270 nan 0.000 0.455 255 E N 3.498 123.488 120.200 -0.349 0.000 2.371 255 E HA 0.217 4.567 4.350 0.000 0.000 0.257 255 E C -0.948 175.533 176.600 -0.199 0.000 1.134 255 E CA -0.428 55.818 56.400 -0.257 0.000 0.919 255 E CB 0.930 30.540 29.700 -0.149 0.000 1.025 255 E HN 0.806 nan 8.360 nan 0.000 0.438 256 N N 0.078 118.693 118.700 -0.141 0.000 3.039 256 N HA 0.125 4.865 4.740 0.000 0.000 0.257 256 N C 0.733 176.224 175.510 -0.031 0.000 1.497 256 N CA -0.841 52.150 53.050 -0.098 0.000 0.861 256 N CB 0.975 39.382 38.487 -0.133 0.000 1.479 256 N HN 0.471 nan 8.380 nan 0.000 0.547 257 R N -0.575 119.925 120.500 0.000 0.000 2.185 257 R HA -0.113 4.227 4.340 0.000 0.000 0.247 257 R C 1.250 177.581 176.300 0.050 0.000 1.159 257 R CA 1.777 57.897 56.100 0.033 0.000 0.988 257 R CB -1.062 29.274 30.300 0.060 0.000 0.871 257 R HN 0.754 nan 8.270 nan 0.000 0.458 258 T N -3.079 111.511 114.554 0.061 0.000 2.824 258 T HA 0.378 4.728 4.350 0.000 0.000 0.277 258 T C 1.356 176.079 174.700 0.038 0.000 0.975 258 T CA -0.382 61.752 62.100 0.057 0.000 0.966 258 T CB 1.711 70.613 68.868 0.057 0.000 1.054 258 T HN 0.161 nan 8.240 nan 0.000 0.533 259 G N -0.130 108.686 108.800 0.027 0.000 2.712 259 G HA2 0.221 4.181 3.960 0.000 0.000 0.212 259 G HA3 0.221 4.181 3.960 0.000 0.000 0.212 259 G C 0.297 175.210 174.900 0.023 0.000 1.142 259 G CA -0.141 44.970 45.100 0.019 0.000 0.789 259 G HN 0.634 nan 8.290 nan 0.000 0.535 260 I N 1.879 122.479 120.570 0.051 0.000 2.325 260 I HA 0.263 4.433 4.170 0.000 0.000 0.291 260 I C 0.468 176.622 176.117 0.061 0.000 1.019 260 I CA -0.270 61.081 61.300 0.085 0.000 1.302 260 I CB 1.529 39.611 38.000 0.136 0.000 1.401 260 I HN -0.191 nan 8.210 nan 0.000 0.485 261 S N 3.765 119.416 115.700 -0.082 0.000 2.608 261 S HA 0.610 5.080 4.470 0.000 0.000 0.261 261 S C 0.433 174.796 174.600 -0.395 0.000 1.314 261 S CA -0.573 57.413 58.200 -0.355 0.000 0.992 261 S CB 0.881 63.657 63.200 -0.706 0.000 0.935 261 S HN 0.809 nan 8.310 nan 0.000 0.564 262 T N -1.248 112.944 114.554 -0.603 0.000 2.838 262 T HA 0.647 4.997 4.350 0.000 0.000 0.292 262 T C -1.743 172.654 174.700 -0.505 0.000 1.113 262 T CA -0.700 61.114 62.100 -0.477 0.000 1.008 262 T CB 0.642 69.179 68.868 -0.553 0.000 1.259 262 T HN 0.407 nan 8.240 nan 0.000 0.520 263 Y N 1.179 121.412 120.300 -0.111 0.000 2.328 263 Y HA 0.626 5.176 4.550 0.000 0.000 0.333 263 Y C 0.613 176.501 175.900 -0.019 0.000 0.958 263 Y CA -0.409 57.674 58.100 -0.028 0.000 1.167 263 Y CB 1.957 40.439 38.460 0.036 0.000 1.151 263 Y HN 1.039 nan 8.280 nan 0.000 0.470 264 S N 4.558 120.310 115.700 0.085 0.000 2.595 264 S HA 0.911 5.381 4.470 0.000 0.000 0.281 264 S C -0.992 173.652 174.600 0.074 0.000 1.117 264 S CA -0.759 57.494 58.200 0.088 0.000 0.873 264 S CB 1.640 64.880 63.200 0.067 0.000 1.108 264 S HN 0.651 nan 8.310 nan 0.000 0.477 265 I N -1.169 119.452 120.570 0.086 0.000 2.934 265 I HA 0.799 4.969 4.170 0.000 0.000 0.306 265 I C -1.634 174.585 176.117 0.169 0.000 1.110 265 I CA -1.197 60.148 61.300 0.075 0.000 1.019 265 I CB 1.925 39.927 38.000 0.004 0.000 1.227 265 I HN 0.651 nan 8.210 nan 0.000 0.434 266 F N 3.062 123.012 119.950 0.000 0.000 2.458 266 F HA 0.752 5.279 4.527 0.000 0.000 0.336 266 F C 0.567 176.404 175.800 0.062 0.000 1.114 266 F CA -0.064 57.955 58.000 0.032 0.000 0.987 266 F CB 1.666 40.683 39.000 0.028 0.000 1.130 266 F HN 0.929 nan 8.300 nan 0.000 0.458 267 G N 5.200 113.623 108.800 -0.628 0.000 2.788 267 G HA2 -0.050 3.910 3.960 0.000 0.000 0.249 267 G HA3 -0.050 3.910 3.960 0.000 0.000 0.249 267 G C -1.075 173.756 174.900 -0.116 0.000 1.008 267 G CA -0.563 44.285 45.100 -0.420 0.000 1.220 267 G HN 0.675 nan 8.290 nan 0.000 0.506 268 Q N 0.186 119.938 119.800 -0.079 0.000 2.587 268 Q HA 0.858 5.198 4.340 0.000 0.000 0.293 268 Q C 0.481 176.508 176.000 0.045 0.000 1.083 268 Q CA -0.584 55.217 55.803 -0.004 0.000 0.792 268 Q CB 2.300 31.026 28.738 -0.021 0.000 1.484 268 Q HN 1.241 nan 8.270 nan 0.000 0.446 269 M N -0.888 118.741 119.600 0.047 0.000 2.520 269 M HA 0.739 5.219 4.480 0.000 0.000 0.280 269 M C -1.737 174.532 176.300 -0.051 0.000 1.232 269 M CA -0.560 54.758 55.300 0.030 0.000 0.892 269 M CB 2.671 35.394 32.600 0.204 0.000 1.728 269 M HN 0.518 nan 8.290 nan 0.000 0.475 270 M N 1.695 121.209 119.600 -0.144 0.000 2.501 270 M HA 0.614 5.094 4.480 0.000 0.000 0.293 270 M C -1.135 174.952 176.300 -0.354 0.000 1.192 270 M CA -0.639 54.535 55.300 -0.209 0.000 0.886 270 M CB 3.176 35.728 32.600 -0.080 0.000 1.710 270 M HN 0.751 nan 8.290 nan 0.000 0.457 271 R N 1.272 121.468 120.500 -0.507 0.000 2.740 271 R HA 0.802 5.142 4.340 0.000 0.000 0.282 271 R C -1.891 173.918 176.300 -0.818 0.000 0.969 271 R CA -0.532 55.305 56.100 -0.438 0.000 0.918 271 R CB 2.149 32.354 30.300 -0.159 0.000 1.175 271 R HN 0.521 nan 8.270 nan 0.000 0.464 272 F N 0.181 119.988 119.950 -0.239 0.000 2.574 272 F HA 0.164 4.691 4.527 0.000 0.000 0.313 272 F C -0.009 175.504 175.800 -0.479 0.000 1.130 272 F CA -1.049 56.736 58.000 -0.358 0.000 0.936 272 F CB 1.784 40.630 39.000 -0.257 0.000 1.219 272 F HN 0.423 nan 8.300 nan 0.000 0.445 273 D N 2.380 122.489 120.400 -0.485 0.000 2.304 273 D HA 0.439 5.079 4.640 0.000 0.000 0.247 273 D C 0.239 176.434 176.300 -0.174 0.000 1.089 273 D CA 0.080 53.877 54.000 -0.339 0.000 0.910 273 D CB 1.020 41.605 40.800 -0.359 0.000 1.199 273 D HN 0.598 nan 8.370 nan 0.000 0.426 274 M N 1.636 121.169 119.600 -0.111 0.000 2.268 274 M HA 0.188 4.668 4.480 0.000 0.000 0.355 274 M C 1.533 177.818 176.300 -0.024 0.000 0.938 274 M CA -0.285 54.971 55.300 -0.074 0.000 1.025 274 M CB 0.747 33.319 32.600 -0.046 0.000 1.773 274 M HN 0.297 nan 8.290 nan 0.000 0.613 275 R N 0.897 121.386 120.500 -0.019 0.000 2.062 275 R HA -0.015 4.325 4.340 0.000 0.000 0.229 275 R C 1.186 177.501 176.300 0.024 0.000 1.128 275 R CA 0.974 57.084 56.100 0.017 0.000 0.960 275 R CB 0.052 30.371 30.300 0.032 0.000 0.855 275 R HN 0.252 nan 8.270 nan 0.000 0.432 276 E N 0.348 120.550 120.200 0.003 0.000 2.474 276 E HA 0.073 4.423 4.350 0.000 0.000 0.195 276 E C 0.179 176.774 176.600 -0.008 0.000 1.039 276 E CA 0.184 56.591 56.400 0.013 0.000 0.881 276 E CB 0.929 30.624 29.700 -0.008 0.000 0.970 276 E HN 0.248 nan 8.360 nan 0.000 0.486 277 S N -0.726 114.967 115.700 -0.012 0.000 2.643 277 S HA 0.432 4.902 4.470 0.000 0.000 0.266 277 S C -1.399 173.185 174.600 -0.027 0.000 1.130 277 S CA -1.018 57.189 58.200 0.013 0.000 0.817 277 S CB 0.900 64.143 63.200 0.072 0.000 1.107 277 S HN 0.008 nan 8.310 nan 0.000 0.471 278 F N 3.241 123.049 119.950 -0.235 0.000 2.411 278 F HA 0.636 5.163 4.527 0.000 0.000 0.352 278 F C -2.257 173.113 175.800 -0.717 0.000 1.123 278 F CA -2.313 55.458 58.000 -0.382 0.000 1.044 278 F CB 2.087 40.889 39.000 -0.329 0.000 1.135 278 F HN 0.408 nan 8.300 nan 0.000 0.461 279 P HA -0.011 nan 4.420 nan 0.000 0.235 279 P C -0.670 175.785 177.300 -1.408 0.000 1.720 279 P CA 0.213 62.186 63.100 -1.878 0.000 1.003 279 P CB -0.019 30.792 31.700 -1.482 0.000 1.968 280 L N 2.953 123.642 121.223 -0.890 0.000 2.297 280 L HA 0.243 4.583 4.340 0.000 0.000 0.277 280 L C 0.246 177.156 176.870 0.066 0.000 1.040 280 L CA -0.891 53.730 54.840 -0.365 0.000 0.867 280 L CB 0.243 42.149 42.059 -0.256 0.000 1.244 280 L HN 0.043 nan 8.230 nan 0.000 0.433 281 L N 3.869 125.128 121.223 0.060 0.000 2.811 281 L HA -0.141 4.199 4.340 0.000 0.000 0.304 281 L C 1.457 178.520 176.870 0.321 0.000 1.227 281 L CA 1.050 56.006 54.840 0.193 0.000 0.880 281 L CB -0.025 41.982 42.059 -0.086 0.000 1.169 281 L HN 0.820 nan 8.230 nan 0.000 0.498 282 T N -3.833 110.878 114.554 0.263 0.000 3.040 282 T HA -0.065 4.285 4.350 0.000 0.000 0.252 282 T C 1.495 176.326 174.700 0.219 0.000 1.064 282 T CA 0.455 62.707 62.100 0.254 0.000 1.110 282 T CB -0.163 68.826 68.868 0.201 0.000 0.921 282 T HN 0.744 nan 8.240 nan 0.000 0.480 283 T N -0.224 114.383 114.554 0.089 0.000 3.228 283 T HA 0.149 4.499 4.350 0.000 0.000 0.261 283 T C 0.307 175.014 174.700 0.011 0.000 1.171 283 T CA 0.066 62.141 62.100 -0.042 0.000 1.056 283 T CB -0.578 68.200 68.868 -0.151 0.000 0.938 283 T HN 0.663 nan 8.240 nan 0.000 0.539 284 K N 0.279 120.742 120.400 0.105 0.000 2.592 284 K HA 0.253 4.573 4.320 0.000 0.000 0.259 284 K C -1.469 175.205 176.600 0.124 0.000 0.937 284 K CA -0.742 55.603 56.287 0.097 0.000 0.874 284 K CB 1.494 34.031 32.500 0.061 0.000 1.339 284 K HN 0.035 nan 8.250 nan 0.000 0.425 285 K N 3.201 123.663 120.400 0.104 0.000 2.447 285 K HA 0.152 4.472 4.320 0.000 0.000 0.281 285 K C -0.832 175.868 176.600 0.166 0.000 1.031 285 K CA -0.269 56.091 56.287 0.122 0.000 1.019 285 K CB 0.708 33.249 32.500 0.070 0.000 0.918 285 K HN 0.343 nan 8.250 nan 0.000 0.476 286 V N 3.696 123.755 119.914 0.242 0.000 2.435 286 V HA 0.290 4.410 4.120 0.000 0.000 0.290 286 V C 0.181 176.286 176.094 0.018 0.000 1.030 286 V CA -0.947 61.412 62.300 0.098 0.000 0.881 286 V CB 1.387 33.217 31.823 0.011 0.000 0.983 286 V HN 0.911 nan 8.190 nan 0.000 0.445 287 A N 4.406 127.198 122.820 -0.047 0.000 3.030 287 A HA 0.173 4.493 4.320 0.000 0.000 0.273 287 A C 1.277 178.663 177.584 -0.329 0.000 1.841 287 A CA 0.000 51.972 52.037 -0.109 0.000 1.479 287 A CB -0.818 18.198 19.000 0.027 0.000 1.048 287 A HN 0.858 nan 8.150 nan 0.000 0.612 288 I N 1.164 121.601 120.570 -0.222 0.000 2.264 288 I HA -0.232 3.938 4.170 0.000 0.000 0.248 288 I C 2.287 178.222 176.117 -0.302 0.000 1.111 288 I CA 1.657 62.822 61.300 -0.225 0.000 1.382 288 I CB -0.197 37.760 38.000 -0.071 0.000 1.060 288 I HN 0.695 nan 8.210 nan 0.000 0.418 289 R N -0.206 120.021 120.500 -0.454 0.000 2.070 289 R HA -0.160 4.180 4.340 0.000 0.000 0.233 289 R C 2.356 178.306 176.300 -0.583 0.000 1.137 289 R CA 1.940 57.423 56.100 -1.028 0.000 0.945 289 R CB -0.313 29.365 30.300 -1.038 0.000 0.845 289 R HN 0.393 nan 8.270 nan 0.000 0.430 290 S N 0.931 116.411 115.700 -0.366 0.000 2.365 290 S HA -0.188 4.282 4.470 0.000 0.000 0.225 290 S C 1.947 176.452 174.600 -0.158 0.000 1.039 290 S CA 1.606 59.683 58.200 -0.205 0.000 1.033 290 S CB -0.331 62.862 63.200 -0.011 0.000 0.887 290 S HN 0.298 nan 8.310 nan 0.000 0.447 291 I N 0.630 121.028 120.570 -0.285 0.000 2.091 291 I HA -0.264 3.906 4.170 0.000 0.000 0.239 291 I C 2.200 178.252 176.117 -0.108 0.000 1.061 291 I CA 1.815 62.973 61.300 -0.236 0.000 1.317 291 I CB -0.489 37.269 38.000 -0.404 0.000 1.031 291 I HN 0.232 nan 8.210 nan 0.000 0.401 292 F N 2.091 121.909 119.950 -0.220 0.000 2.043 292 F HA -0.320 4.207 4.527 0.000 0.000 0.297 292 F C 2.468 178.205 175.800 -0.106 0.000 1.121 292 F CA 2.287 60.217 58.000 -0.117 0.000 1.199 292 F CB -0.441 38.516 39.000 -0.071 0.000 0.968 292 F HN -0.018 nan 8.300 nan 0.000 0.478 293 E N 0.421 120.444 120.200 -0.295 0.000 2.219 293 E HA -0.256 4.094 4.350 0.000 0.000 0.198 293 E C 2.156 178.558 176.600 -0.330 0.000 0.998 293 E CA 1.497 57.693 56.400 -0.341 0.000 0.818 293 E CB -0.430 29.137 29.700 -0.222 0.000 0.741 293 E HN 0.699 nan 8.360 nan 0.000 0.477 294 E N -0.370 119.657 120.200 -0.289 0.000 2.158 294 E HA -0.124 4.226 4.350 0.000 0.000 0.191 294 E C 2.071 178.385 176.600 -0.476 0.000 0.982 294 E CA 0.407 56.615 56.400 -0.321 0.000 0.823 294 E CB -0.063 29.540 29.700 -0.162 0.000 0.766 294 E HN 0.330 nan 8.360 nan 0.000 0.468 295 L N 0.975 122.005 121.223 -0.321 0.000 2.005 295 L HA -0.184 4.156 4.340 0.000 0.000 0.207 295 L C 2.473 179.268 176.870 -0.124 0.000 1.072 295 L CA 1.303 56.050 54.840 -0.156 0.000 0.744 295 L CB -0.331 41.661 42.059 -0.111 0.000 0.895 295 L HN 0.229 nan 8.230 nan 0.000 0.433 296 I N -2.475 117.911 120.570 -0.306 0.000 2.361 296 I HA -0.271 3.899 4.170 0.000 0.000 0.251 296 I C 2.220 178.334 176.117 -0.005 0.000 1.133 296 I CA 1.087 62.298 61.300 -0.148 0.000 1.413 296 I CB -1.373 36.493 38.000 -0.223 0.000 1.073 296 I HN 0.355 nan 8.210 nan 0.000 0.424 297 W N 1.735 122.869 121.300 -0.275 0.000 2.318 297 W HA -0.243 4.417 4.660 0.000 0.000 0.313 297 W C 2.187 178.628 176.519 -0.130 0.000 1.221 297 W CA 1.664 58.873 57.345 -0.226 0.000 1.266 297 W CB -0.693 28.541 29.460 -0.377 0.000 1.150 297 W HN 0.078 nan 8.180 nan 0.000 0.496 298 F N 0.388 120.219 119.950 -0.198 0.000 2.051 298 F HA -0.192 4.335 4.527 0.000 0.000 0.296 298 F C 2.455 178.114 175.800 -0.236 0.000 1.122 298 F CA 1.630 59.318 58.000 -0.520 0.000 1.201 298 F CB -1.613 36.919 39.000 -0.779 0.000 0.978 298 F HN -0.173 nan 8.300 nan 0.000 0.472 299 I N 0.020 120.734 120.570 0.240 0.000 2.185 299 I HA -0.376 3.794 4.170 0.000 0.000 0.246 299 I C 2.372 178.575 176.117 0.144 0.000 1.088 299 I CA 1.426 62.898 61.300 0.286 0.000 1.347 299 I CB -0.486 37.641 38.000 0.212 0.000 1.041 299 I HN 0.081 nan 8.210 nan 0.000 0.415 300 K N 0.495 120.939 120.400 0.074 0.000 2.209 300 K HA -0.072 4.248 4.320 0.000 0.000 0.204 300 K C 1.538 178.156 176.600 0.031 0.000 1.048 300 K CA 1.223 57.545 56.287 0.058 0.000 0.940 300 K CB -0.461 32.084 32.500 0.075 0.000 0.729 300 K HN 0.580 nan 8.250 nan 0.000 0.451 301 G N 1.924 110.697 108.800 -0.045 0.000 2.144 301 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 301 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 301 G C -0.257 174.604 174.900 -0.066 0.000 0.988 301 G CA 0.100 45.165 45.100 -0.058 0.000 0.659 301 G HN 0.315 nan 8.290 nan 0.000 0.522 302 D N 0.592 120.847 120.400 -0.241 0.000 2.382 302 D HA 0.511 5.151 4.640 0.000 0.000 0.245 302 D C 1.650 177.539 176.300 -0.685 0.000 1.120 302 D CA 1.066 54.897 54.000 -0.282 0.000 0.890 302 D CB 1.080 41.794 40.800 -0.143 0.000 1.201 302 D HN 0.427 nan 8.370 nan 0.000 0.433 303 T N -0.504 113.930 114.554 -0.200 0.000 3.087 303 T HA 0.115 4.465 4.350 0.000 0.000 0.283 303 T C 0.430 175.245 174.700 0.192 0.000 0.956 303 T CA -0.540 61.461 62.100 -0.165 0.000 0.894 303 T CB -0.637 68.158 68.868 -0.122 0.000 1.160 303 T HN 0.385 nan 8.240 nan 0.000 0.532 304 N N 0.978 119.803 118.700 0.209 0.000 2.415 304 N HA 0.359 5.099 4.740 0.000 0.000 0.250 304 N C 1.584 177.104 175.510 0.015 0.000 1.127 304 N CA -0.134 52.907 53.050 -0.016 0.000 0.945 304 N CB 0.336 38.582 38.487 -0.402 0.000 1.196 304 N HN 0.355 nan 8.380 nan 0.000 0.499 305 G N 3.186 112.015 108.800 0.048 0.000 2.564 305 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 305 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 305 G C 1.068 175.887 174.900 -0.136 0.000 1.124 305 G CA 0.570 45.612 45.100 -0.097 0.000 0.764 305 G HN 0.675 nan 8.290 nan 0.000 0.550 306 N N -0.207 118.433 118.700 -0.099 0.000 2.171 306 N HA -0.055 4.685 4.740 0.000 0.000 0.184 306 N C 1.786 177.321 175.510 0.042 0.000 1.021 306 N CA 0.699 53.743 53.050 -0.011 0.000 0.854 306 N CB -0.305 38.209 38.487 0.044 0.000 0.994 306 N HN 0.508 nan 8.380 nan 0.000 0.426 307 H N 0.487 119.534 119.070 -0.038 0.000 2.390 307 H HA -0.115 4.441 4.556 0.000 0.000 0.298 307 H C 1.735 176.934 175.328 -0.214 0.000 1.106 307 H CA 0.514 56.520 56.048 -0.069 0.000 1.297 307 H CB 0.156 29.934 29.762 0.025 0.000 1.375 307 H HN 0.137 nan 8.280 nan 0.000 0.509 308 L N 0.587 121.638 121.223 -0.287 0.000 2.027 308 L HA -0.143 4.197 4.340 0.000 0.000 0.206 308 L C 2.482 179.180 176.870 -0.287 0.000 1.074 308 L CA 1.377 55.970 54.840 -0.412 0.000 0.745 308 L CB -0.823 40.856 42.059 -0.633 0.000 0.898 308 L HN 0.368 nan 8.230 nan 0.000 0.433 309 I N -0.215 120.248 120.570 -0.178 0.000 2.264 309 I HA -0.316 3.854 4.170 0.000 0.000 0.248 309 I C 2.361 178.447 176.117 -0.053 0.000 1.111 309 I CA 1.176 62.433 61.300 -0.072 0.000 1.382 309 I CB -0.315 37.744 38.000 0.099 0.000 1.060 309 I HN 0.337 nan 8.210 nan 0.000 0.418 310 E N 1.020 121.207 120.200 -0.021 0.000 2.118 310 E HA -0.209 4.141 4.350 0.000 0.000 0.195 310 E C 1.423 177.996 176.600 -0.046 0.000 0.992 310 E CA 1.088 57.490 56.400 0.004 0.000 0.804 310 E CB 0.009 29.733 29.700 0.041 0.000 0.741 310 E HN 0.446 nan 8.360 nan 0.000 0.458 311 K N 0.562 120.896 120.400 -0.111 0.000 2.520 311 K HA 0.102 4.422 4.320 0.000 0.000 0.205 311 K C -0.499 175.965 176.600 -0.226 0.000 1.035 311 K CA -0.002 56.206 56.287 -0.132 0.000 1.188 311 K CB 0.302 32.722 32.500 -0.133 0.000 0.894 311 K HN -0.035 nan 8.250 nan 0.000 0.497 312 K N 0.274 120.500 120.400 -0.289 0.000 3.148 312 K HA -0.157 4.163 4.320 0.000 0.000 0.267 312 K C -1.008 175.041 176.600 -0.918 0.000 0.996 312 K CA 0.246 56.205 56.287 -0.547 0.000 0.737 312 K CB -1.602 30.783 32.500 -0.192 0.000 1.308 312 K HN -0.001 nan 8.250 nan 0.000 0.470 313 V N 1.619 120.994 119.914 -0.898 0.000 2.349 313 V HA 0.216 4.336 4.120 0.000 0.000 0.284 313 V C -0.092 175.633 176.094 -0.615 0.000 1.014 313 V CA -0.579 61.335 62.300 -0.643 0.000 0.826 313 V CB 0.790 32.387 31.823 -0.377 0.000 1.009 313 V HN 0.256 nan 8.190 nan 0.000 0.431 314 Y N 4.043 124.305 120.300 -0.063 0.000 2.507 314 Y HA 0.276 4.826 4.550 0.000 0.000 0.254 314 Y C 1.894 177.737 175.900 -0.095 0.000 1.171 314 Y CA -0.510 57.550 58.100 -0.067 0.000 1.238 314 Y CB -0.363 38.062 38.460 -0.058 0.000 1.148 314 Y HN 0.675 nan 8.280 nan 0.000 0.525 315 I N -3.486 117.064 120.570 -0.033 0.000 2.399 315 I HA -0.225 3.945 4.170 0.000 0.000 0.254 315 I C 1.020 176.935 176.117 -0.337 0.000 1.146 315 I CA 1.704 62.877 61.300 -0.212 0.000 1.412 315 I CB -0.307 37.519 38.000 -0.290 0.000 1.076 315 I HN 0.134 nan 8.210 nan 0.000 0.432 316 W N 1.359 122.603 121.300 -0.093 0.000 3.330 316 W HA 0.295 4.955 4.660 0.000 0.000 0.348 316 W C 2.346 178.834 176.519 -0.052 0.000 1.205 316 W CA -0.180 57.127 57.345 -0.063 0.000 1.841 316 W CB 0.027 29.441 29.460 -0.077 0.000 1.084 316 W HN -0.022 nan 8.180 nan 0.000 0.665 317 S N 0.381 116.139 115.700 0.096 0.000 2.338 317 S HA -0.133 4.337 4.470 0.000 0.000 0.218 317 S C 2.265 176.870 174.600 0.008 0.000 1.032 317 S CA 1.736 59.979 58.200 0.072 0.000 0.999 317 S CB -0.984 62.254 63.200 0.063 0.000 0.905 317 S HN 0.437 nan 8.310 nan 0.000 0.439 318 G N 2.239 110.993 108.800 -0.077 0.000 2.631 318 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 318 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 318 G C 0.991 175.730 174.900 -0.269 0.000 1.214 318 G CA 1.435 46.438 45.100 -0.163 0.000 0.785 318 G HN 0.537 nan 8.290 nan 0.000 0.596 319 N N 0.939 119.434 118.700 -0.342 0.000 2.575 319 N HA 0.195 4.935 4.740 0.000 0.000 0.192 319 N C 1.626 177.188 175.510 0.087 0.000 1.200 319 N CA 0.770 53.517 53.050 -0.505 0.000 0.897 319 N CB 0.175 38.512 38.487 -0.249 0.000 0.990 319 N HN 0.358 nan 8.380 nan 0.000 0.449 320 G N -1.036 107.842 108.800 0.130 0.000 2.944 320 G HA2 -0.011 3.949 3.960 0.000 0.000 0.223 320 G HA3 -0.011 3.949 3.960 0.000 0.000 0.223 320 G C 0.366 175.364 174.900 0.163 0.000 1.071 320 G CA -0.179 45.043 45.100 0.203 0.000 0.806 320 G HN 0.340 nan 8.290 nan 0.000 0.538 321 S N 0.215 115.999 115.700 0.140 0.000 2.572 321 S HA 0.155 4.625 4.470 0.000 0.000 0.267 321 S C 1.373 176.048 174.600 0.125 0.000 1.361 321 S CA 0.317 58.585 58.200 0.113 0.000 1.009 321 S CB 1.673 64.926 63.200 0.088 0.000 0.888 321 S HN 0.068 nan 8.310 nan 0.000 0.553 322 K N 1.101 121.547 120.400 0.077 0.000 2.057 322 K HA -0.096 4.224 4.320 0.000 0.000 0.207 322 K C 1.856 178.489 176.600 0.055 0.000 1.049 322 K CA 1.984 58.302 56.287 0.052 0.000 0.931 322 K CB -0.581 31.940 32.500 0.034 0.000 0.714 322 K HN 0.762 nan 8.250 nan 0.000 0.440 323 E N -1.108 119.133 120.200 0.069 0.000 2.150 323 E HA -0.151 4.199 4.350 0.000 0.000 0.193 323 E C 1.724 178.376 176.600 0.087 0.000 0.985 323 E CA 1.109 57.547 56.400 0.064 0.000 0.814 323 E CB -0.410 29.328 29.700 0.064 0.000 0.752 323 E HN 0.401 nan 8.360 nan 0.000 0.466 324 Y N 0.593 120.901 120.300 0.012 0.000 2.184 324 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 324 Y C 1.653 177.565 175.900 0.020 0.000 1.129 324 Y CA 1.022 59.132 58.100 0.017 0.000 1.144 324 Y CB -0.196 38.279 38.460 0.024 0.000 0.995 324 Y HN -0.020 nan 8.280 nan 0.000 0.513 325 L N 0.582 121.789 121.223 -0.026 0.000 2.017 325 L HA -0.184 4.156 4.340 0.000 0.000 0.208 325 L C 2.436 179.237 176.870 -0.115 0.000 1.073 325 L CA 2.007 56.785 54.840 -0.104 0.000 0.745 325 L CB -1.315 40.734 42.059 -0.016 0.000 0.894 325 L HN 0.194 nan 8.230 nan 0.000 0.432 326 E N -0.177 119.989 120.200 -0.057 0.000 2.038 326 E HA -0.267 4.083 4.350 0.000 0.000 0.195 326 E C 2.432 178.990 176.600 -0.070 0.000 1.000 326 E CA 1.441 57.820 56.400 -0.036 0.000 0.803 326 E CB -0.166 29.528 29.700 -0.011 0.000 0.750 326 E HN 0.239 nan 8.360 nan 0.000 0.448 327 R N 0.451 120.892 120.500 -0.098 0.000 2.117 327 R HA -0.128 4.212 4.340 0.000 0.000 0.243 327 R C 1.765 177.963 176.300 -0.169 0.000 1.143 327 R CA 1.852 57.882 56.100 -0.116 0.000 0.968 327 R CB -0.507 29.731 30.300 -0.103 0.000 0.863 327 R HN 0.466 nan 8.270 nan 0.000 0.444 328 I N -3.210 117.196 120.570 -0.274 0.000 3.874 328 I HA 0.443 4.613 4.170 0.000 0.000 0.331 328 I C 0.457 176.496 176.117 -0.130 0.000 1.489 328 I CA 0.193 61.349 61.300 -0.238 0.000 1.187 328 I CB 0.407 38.176 38.000 -0.386 0.000 1.150 328 I HN 0.261 nan 8.210 nan 0.000 0.412 329 G N 2.199 110.951 108.800 -0.081 0.000 2.198 329 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 329 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 329 G C 0.204 175.127 174.900 0.039 0.000 1.025 329 G CA 0.516 45.600 45.100 -0.027 0.000 0.769 329 G HN 0.547 nan 8.290 nan 0.000 0.507 330 L N -0.046 121.204 121.223 0.045 0.000 3.202 330 L HA 0.338 4.678 4.340 0.000 0.000 0.278 330 L C 2.213 179.116 176.870 0.055 0.000 1.268 330 L CA 0.242 55.168 54.840 0.144 0.000 1.034 330 L CB 0.365 42.433 42.059 0.015 0.000 1.407 330 L HN 0.224 nan 8.230 nan 0.000 0.581 331 G N -0.205 108.650 108.800 0.091 0.000 2.535 331 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 331 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 331 G C 1.371 176.296 174.900 0.042 0.000 1.122 331 G CA 0.676 45.799 45.100 0.038 0.000 0.769 331 G HN 0.627 nan 8.290 nan 0.000 0.549 332 H N -0.475 118.588 119.070 -0.011 0.000 2.535 332 H HA 0.205 4.761 4.556 0.000 0.000 0.273 332 H C 1.218 176.548 175.328 0.003 0.000 0.983 332 H CA 0.003 56.048 56.048 -0.004 0.000 1.238 332 H CB -0.009 29.748 29.762 -0.009 0.000 1.412 332 H HN 0.133 nan 8.280 nan 0.000 0.562 333 R N 2.435 122.470 120.500 -0.776 0.000 2.594 333 R HA 0.041 4.381 4.340 0.000 0.000 0.272 333 R C 0.091 176.273 176.300 -0.198 0.000 1.074 333 R CA -0.269 55.511 56.100 -0.534 0.000 1.105 333 R CB 0.410 30.435 30.300 -0.458 0.000 1.008 333 R HN 0.508 nan 8.270 nan 0.000 0.472 334 E N 1.929 122.056 120.200 -0.122 0.000 2.404 334 E HA -0.103 4.247 4.350 0.000 0.000 0.261 334 E C 0.324 176.910 176.600 -0.024 0.000 1.074 334 E CA -0.144 56.231 56.400 -0.043 0.000 0.917 334 E CB 0.855 30.549 29.700 -0.010 0.000 0.965 334 E HN 0.652 nan 8.360 nan 0.000 0.433 335 E N 3.021 123.226 120.200 0.008 0.000 2.245 335 E HA -0.307 4.043 4.350 0.000 0.000 0.217 335 E C 0.201 176.822 176.600 0.035 0.000 1.069 335 E CA 2.607 59.023 56.400 0.026 0.000 0.877 335 E CB -0.109 29.613 29.700 0.036 0.000 0.757 335 E HN 0.626 nan 8.360 nan 0.000 0.464 336 N N -0.575 118.140 118.700 0.024 0.000 2.307 336 N HA 0.059 4.799 4.740 0.000 0.000 0.248 336 N C -1.400 174.122 175.510 0.020 0.000 1.322 336 N CA 0.015 53.087 53.050 0.036 0.000 0.861 336 N CB 0.701 39.210 38.487 0.035 0.000 1.303 336 N HN -0.018 nan 8.380 nan 0.000 0.498 337 D N 1.527 121.920 120.400 -0.012 0.000 2.470 337 D HA 0.077 4.717 4.640 0.000 0.000 0.226 337 D C 1.130 177.430 176.300 0.001 0.000 1.196 337 D CA -0.061 53.928 54.000 -0.017 0.000 0.979 337 D CB 0.280 41.044 40.800 -0.060 0.000 1.059 337 D HN 0.282 nan 8.370 nan 0.000 0.515 338 L N 2.410 123.639 121.223 0.010 0.000 2.349 338 L HA 0.035 4.375 4.340 0.000 0.000 0.220 338 L C 1.604 178.368 176.870 -0.177 0.000 1.130 338 L CA 0.655 55.482 54.840 -0.022 0.000 0.791 338 L CB -0.917 41.139 42.059 -0.005 0.000 0.918 338 L HN 0.596 nan 8.230 nan 0.000 0.444 339 G N -0.378 108.237 108.800 -0.309 0.000 2.660 339 G HA2 -0.174 3.786 3.960 0.000 0.000 0.247 339 G HA3 -0.174 3.786 3.960 0.000 0.000 0.247 339 G C -2.594 171.527 174.900 -1.298 0.000 1.328 339 G CA -0.652 43.968 45.100 -0.800 0.000 0.884 339 G HN -0.010 nan 8.290 nan 0.000 0.531 340 P HA 0.225 nan 4.420 nan 0.000 0.246 340 P C 1.031 177.993 177.300 -0.562 0.000 1.675 340 P CA 0.122 62.481 63.100 -1.236 0.000 0.908 340 P CB -0.897 30.177 31.700 -1.042 0.000 1.890 341 I N -3.812 116.441 120.570 -0.528 0.000 3.337 341 I HA 0.219 4.389 4.170 0.000 0.000 0.246 341 I C 0.405 176.260 176.117 -0.437 0.000 1.235 341 I CA -1.052 59.947 61.300 -0.502 0.000 0.805 341 I CB -0.194 37.497 38.000 -0.515 0.000 1.684 341 I HN -0.172 nan 8.210 nan 0.000 0.868 342 Y N 0.903 120.911 120.300 -0.486 0.000 2.890 342 Y HA 0.268 4.818 4.550 0.000 0.000 0.341 342 Y C 1.616 176.994 175.900 -0.870 0.000 1.269 342 Y CA 1.104 58.692 58.100 -0.853 0.000 1.517 342 Y CB -0.574 36.987 38.460 -1.498 0.000 1.314 342 Y HN 0.913 nan 8.280 nan 0.000 0.622 343 G N 1.823 110.093 108.800 -0.883 0.000 3.206 343 G HA2 -0.399 3.562 3.960 0.000 0.000 0.217 343 G HA3 -0.399 3.562 3.960 0.000 0.000 0.217 343 G C 0.996 175.804 174.900 -0.153 0.000 1.350 343 G CA 0.543 45.369 45.100 -0.457 0.000 0.836 343 G HN 0.662 nan 8.290 nan 0.000 0.548 344 F N 1.934 121.733 119.950 -0.252 0.000 2.134 344 F HA 0.062 4.589 4.527 0.000 0.000 0.299 344 F C 2.838 178.622 175.800 -0.027 0.000 1.097 344 F CA 2.623 60.556 58.000 -0.112 0.000 1.264 344 F CB 0.000 38.843 39.000 -0.262 0.000 1.001 344 F HN 0.230 nan 8.300 nan 0.000 0.479 345 Q N -0.844 119.018 119.800 0.103 0.000 2.230 345 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 345 Q C 1.978 178.184 176.000 0.342 0.000 0.963 345 Q CA 1.084 57.021 55.803 0.223 0.000 0.866 345 Q CB -0.706 28.202 28.738 0.284 0.000 0.931 345 Q HN 0.529 nan 8.270 nan 0.000 0.452 346 W N 1.099 122.388 121.300 -0.018 0.000 2.409 346 W HA -0.049 4.611 4.660 0.000 0.000 0.299 346 W C 1.921 178.356 176.519 -0.140 0.000 1.203 346 W CA 0.650 57.974 57.345 -0.036 0.000 1.298 346 W CB -0.107 29.332 29.460 -0.034 0.000 1.127 346 W HN 0.104 nan 8.180 nan 0.000 0.528 347 R N -1.284 119.165 120.500 -0.085 0.000 2.282 347 R HA 0.085 4.425 4.340 0.000 0.000 0.195 347 R C -0.033 175.800 176.300 -0.779 0.000 0.909 347 R CA 0.676 56.511 56.100 -0.441 0.000 1.039 347 R CB -0.598 29.337 30.300 -0.608 0.000 1.015 347 R HN 0.237 nan 8.270 nan 0.000 0.513 348 H N -0.759 118.128 119.070 -0.306 0.000 2.616 348 H HA 0.130 4.686 4.556 0.000 0.000 0.229 348 H C -0.950 174.160 175.328 -0.364 0.000 1.418 348 H CA -1.045 54.720 56.048 -0.472 0.000 1.248 348 H CB -0.429 28.689 29.762 -1.074 0.000 1.822 348 H HN -0.017 nan 8.280 nan 0.000 0.522 349 Y N 2.588 122.830 120.300 -0.097 0.000 2.712 349 Y HA -0.105 4.445 4.550 0.000 0.000 0.333 349 Y C 1.056 176.986 175.900 0.050 0.000 1.225 349 Y CA 0.743 58.846 58.100 0.006 0.000 1.499 349 Y CB 0.254 38.734 38.460 0.033 0.000 1.288 349 Y HN 0.452 nan 8.280 nan 0.000 0.575 350 N N 1.582 119.899 118.700 -0.640 0.000 2.828 350 N HA -0.174 4.566 4.740 0.000 0.000 0.248 350 N C 0.053 175.546 175.510 -0.028 0.000 1.044 350 N CA 1.097 53.951 53.050 -0.327 0.000 0.851 350 N CB -1.320 37.068 38.487 -0.165 0.000 1.136 350 N HN 0.877 nan 8.380 nan 0.000 0.572 351 G N 0.637 109.494 108.800 0.096 0.000 2.491 351 G HA2 0.232 4.192 3.960 0.000 0.000 0.242 351 G HA3 0.232 4.192 3.960 0.000 0.000 0.242 351 G C -0.040 175.045 174.900 0.307 0.000 1.266 351 G CA -0.231 45.006 45.100 0.227 0.000 0.844 351 G HN 0.336 nan 8.290 nan 0.000 0.571 352 E N 1.170 121.510 120.200 0.233 0.000 2.070 352 E HA 0.132 4.482 4.350 0.000 0.000 0.282 352 E C -0.895 175.834 176.600 0.216 0.000 1.104 352 E CA -0.535 55.964 56.400 0.165 0.000 0.876 352 E CB 0.219 29.987 29.700 0.113 0.000 1.055 352 E HN 0.444 nan 8.360 nan 0.000 0.401 353 Y N 4.844 125.080 120.300 -0.106 0.000 2.346 353 Y HA 0.103 4.653 4.550 0.000 0.000 0.330 353 Y C 0.379 176.257 175.900 -0.037 0.000 1.178 353 Y CA 0.554 58.483 58.100 -0.286 0.000 1.331 353 Y CB 0.932 38.953 38.460 -0.733 0.000 1.253 353 Y HN 0.513 nan 8.280 nan 0.000 0.529 354 K N 1.378 121.532 120.400 -0.409 0.000 2.831 354 K HA 0.305 4.625 4.320 0.000 0.000 0.251 354 K C -0.272 176.046 176.600 -0.470 0.000 1.221 354 K CA 0.435 56.569 56.287 -0.255 0.000 0.976 354 K CB 0.164 32.583 32.500 -0.134 0.000 1.745 354 K HN 0.651 nan 8.250 nan 0.000 0.414 355 T N -1.671 112.586 114.554 -0.494 0.000 2.865 355 T HA 0.276 4.626 4.350 0.000 0.000 0.294 355 T C 0.827 175.312 174.700 -0.359 0.000 1.119 355 T CA -0.893 60.966 62.100 -0.401 0.000 1.007 355 T CB 1.302 70.062 68.868 -0.181 0.000 1.225 355 T HN 0.327 nan 8.240 nan 0.000 0.515 356 M N -0.304 119.159 119.600 -0.228 0.000 2.700 356 M HA 0.081 4.561 4.480 0.000 0.000 0.249 356 M C 0.949 177.203 176.300 -0.077 0.000 1.082 356 M CA 1.273 56.526 55.300 -0.079 0.000 1.077 356 M CB -1.041 31.478 32.600 -0.135 0.000 1.477 356 M HN 0.751 nan 8.290 nan 0.000 0.529 357 H N 0.213 119.297 119.070 0.024 0.000 2.553 357 H HA 0.209 4.765 4.556 0.000 0.000 0.276 357 H C -0.159 175.123 175.328 -0.076 0.000 0.979 357 H CA -0.380 55.670 56.048 0.003 0.000 1.268 357 H CB 0.227 29.981 29.762 -0.014 0.000 1.450 357 H HN 0.422 nan 8.280 nan 0.000 0.527 358 D N 1.031 121.368 120.400 -0.105 0.000 2.378 358 D HA -0.008 4.632 4.640 0.000 0.000 0.238 358 D C -0.096 175.906 176.300 -0.496 0.000 1.180 358 D CA 0.343 54.114 54.000 -0.382 0.000 0.895 358 D CB 0.619 41.011 40.800 -0.681 0.000 1.192 358 D HN 0.247 nan 8.370 nan 0.000 0.438 359 D N 0.442 120.586 120.400 -0.427 0.000 2.456 359 D HA 0.087 4.727 4.640 0.000 0.000 0.219 359 D C -0.474 175.601 176.300 -0.374 0.000 1.126 359 D CA -0.421 53.416 54.000 -0.271 0.000 0.890 359 D CB -0.021 40.706 40.800 -0.122 0.000 1.025 359 D HN 0.328 nan 8.370 nan 0.000 0.511 360 Y N 1.779 122.017 120.300 -0.104 0.000 2.553 360 Y HA 0.052 4.602 4.550 0.000 0.000 0.303 360 Y C 1.576 177.320 175.900 -0.260 0.000 1.194 360 Y CA 0.043 57.980 58.100 -0.271 0.000 1.305 360 Y CB -0.497 37.616 38.460 -0.578 0.000 1.045 360 Y HN 0.287 nan 8.280 nan 0.000 0.514 361 T N 0.007 114.571 114.554 0.018 0.000 2.866 361 T HA 0.254 4.604 4.350 0.000 0.000 0.293 361 T C 1.401 176.150 174.700 0.082 0.000 1.005 361 T CA 1.380 63.541 62.100 0.102 0.000 1.162 361 T CB -0.107 68.803 68.868 0.070 0.000 0.968 361 T HN 0.821 nan 8.240 nan 0.000 0.530 362 G N 2.962 111.842 108.800 0.132 0.000 2.268 362 G HA2 -0.232 3.728 3.960 0.000 0.000 0.240 362 G HA3 -0.232 3.728 3.960 0.000 0.000 0.240 362 G C 0.358 175.324 174.900 0.111 0.000 1.010 362 G CA 0.102 45.262 45.100 0.100 0.000 0.618 362 G HN 1.182 nan 8.290 nan 0.000 0.516 363 V N 1.235 121.221 119.914 0.120 0.000 2.686 363 V HA 0.718 4.838 4.120 0.000 0.000 0.295 363 V C 1.190 177.378 176.094 0.157 0.000 1.057 363 V CA 1.620 63.991 62.300 0.117 0.000 1.012 363 V CB 1.000 32.897 31.823 0.124 0.000 1.006 363 V HN 2.465 nan 8.190 nan 0.000 0.477 364 G N 4.172 113.041 108.800 0.115 0.000 2.681 364 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 364 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 364 G C -0.717 174.248 174.900 0.108 0.000 1.353 364 G CA -0.326 44.832 45.100 0.098 0.000 0.872 364 G HN 1.489 nan 8.290 nan 0.000 0.557 365 V N 0.933 120.921 119.914 0.124 0.000 2.384 365 V HA 0.471 4.591 4.120 0.000 0.000 0.287 365 V C -0.170 175.960 176.094 0.059 0.000 1.020 365 V CA -0.195 62.172 62.300 0.112 0.000 0.850 365 V CB 1.688 33.608 31.823 0.162 0.000 0.987 365 V HN 0.750 nan 8.190 nan 0.000 0.436 366 D N 3.884 124.293 120.400 0.015 0.000 2.483 366 D HA 0.177 4.817 4.640 0.000 0.000 0.220 366 D C 1.190 177.479 176.300 -0.019 0.000 1.173 366 D CA 0.173 54.152 54.000 -0.036 0.000 0.964 366 D CB 0.942 41.718 40.800 -0.041 0.000 1.046 366 D HN 0.592 nan 8.370 nan 0.000 0.517 367 Q N 1.621 121.413 119.800 -0.014 0.000 2.050 367 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 367 Q C 1.764 177.725 176.000 -0.066 0.000 0.980 367 Q CA 0.773 56.553 55.803 -0.037 0.000 0.840 367 Q CB 0.082 28.787 28.738 -0.055 0.000 0.898 367 Q HN 0.406 nan 8.270 nan 0.000 0.424 368 L N 1.048 122.222 121.223 -0.083 0.000 2.013 368 L HA -0.230 4.110 4.340 0.000 0.000 0.212 368 L C 2.209 179.035 176.870 -0.072 0.000 1.073 368 L CA 2.224 56.997 54.840 -0.110 0.000 0.753 368 L CB -0.929 41.097 42.059 -0.054 0.000 0.890 368 L HN 0.176 nan 8.230 nan 0.000 0.432 369 A N -0.662 122.132 122.820 -0.043 0.000 1.845 369 A HA -0.258 4.062 4.320 0.000 0.000 0.215 369 A C 2.312 179.884 177.584 -0.021 0.000 1.195 369 A CA 2.140 54.160 52.037 -0.028 0.000 0.616 369 A CB -0.589 18.401 19.000 -0.017 0.000 0.832 369 A HN 0.506 nan 8.150 nan 0.000 0.443 370 K N -0.374 120.018 120.400 -0.014 0.000 2.063 370 K HA -0.108 4.212 4.320 0.000 0.000 0.208 370 K C 2.034 178.642 176.600 0.014 0.000 1.048 370 K CA 1.257 57.546 56.287 0.003 0.000 0.928 370 K CB -0.446 32.057 32.500 0.006 0.000 0.713 370 K HN 0.461 nan 8.250 nan 0.000 0.442 371 L N 1.715 122.933 121.223 -0.008 0.000 1.971 371 L HA -0.238 4.102 4.340 0.000 0.000 0.215 371 L C 2.167 179.024 176.870 -0.022 0.000 1.072 371 L CA 1.893 56.731 54.840 -0.003 0.000 0.758 371 L CB -0.541 41.463 42.059 -0.092 0.000 0.889 371 L HN 0.242 nan 8.230 nan 0.000 0.433 372 I N -0.157 120.378 120.570 -0.059 0.000 2.208 372 I HA -0.300 3.870 4.170 0.000 0.000 0.245 372 I C 2.487 178.592 176.117 -0.020 0.000 1.097 372 I CA 1.186 62.452 61.300 -0.056 0.000 1.363 372 I CB -0.277 37.690 38.000 -0.056 0.000 1.051 372 I HN 0.311 nan 8.210 nan 0.000 0.413 373 E N 0.772 120.971 120.200 -0.002 0.000 2.047 373 E HA -0.147 4.203 4.350 0.000 0.000 0.191 373 E C 2.205 178.834 176.600 0.048 0.000 0.987 373 E CA 1.759 58.167 56.400 0.014 0.000 0.799 373 E CB -0.359 29.349 29.700 0.014 0.000 0.752 373 E HN 0.350 nan 8.360 nan 0.000 0.449 374 T N 1.055 115.660 114.554 0.085 0.000 2.746 374 T HA -0.096 4.254 4.350 0.000 0.000 0.267 374 T C 1.978 176.812 174.700 0.223 0.000 1.039 374 T CA 0.966 63.169 62.100 0.171 0.000 1.142 374 T CB -0.302 68.708 68.868 0.236 0.000 0.866 374 T HN 0.090 nan 8.240 nan 0.000 0.444 375 L N 1.148 122.413 121.223 0.070 0.000 2.043 375 L HA -0.200 4.140 4.340 0.000 0.000 0.212 375 L C 2.686 179.613 176.870 0.096 0.000 1.075 375 L CA 1.654 56.424 54.840 -0.117 0.000 0.752 375 L CB -0.444 41.546 42.059 -0.116 0.000 0.891 375 L HN 0.459 nan 8.230 nan 0.000 0.432 376 K N -1.602 118.846 120.400 0.081 0.000 2.323 376 K HA 0.020 4.340 4.320 0.000 0.000 0.197 376 K C 1.304 177.947 176.600 0.071 0.000 1.043 376 K CA 0.892 57.219 56.287 0.067 0.000 0.997 376 K CB -0.092 32.373 32.500 -0.058 0.000 0.807 376 K HN 0.203 nan 8.250 nan 0.000 0.497 377 N N 0.713 119.456 118.700 0.072 0.000 2.405 377 N HA -0.038 4.702 4.740 0.000 0.000 0.175 377 N C -0.261 175.297 175.510 0.079 0.000 1.051 377 N CA 0.442 53.529 53.050 0.061 0.000 0.899 377 N CB 0.411 38.925 38.487 0.045 0.000 1.000 377 N HN 0.136 nan 8.380 nan 0.000 0.451 378 N N -0.286 118.487 118.700 0.122 0.000 2.697 378 N HA 0.176 4.916 4.740 0.000 0.000 0.253 378 N C -2.287 173.346 175.510 0.205 0.000 1.604 378 N CA -1.558 51.565 53.050 0.121 0.000 0.772 378 N CB 0.962 39.501 38.487 0.087 0.000 1.267 378 N HN -0.126 nan 8.380 nan 0.000 0.510 379 P HA -0.201 nan 4.420 nan 0.000 0.216 379 P C 0.556 177.929 177.300 0.121 0.000 1.153 379 P CA 1.286 64.445 63.100 0.098 0.000 0.858 379 P CB 0.340 32.046 31.700 0.009 0.000 0.789 380 K N 0.002 120.423 120.400 0.034 0.000 2.574 380 K HA -0.039 4.281 4.320 0.000 0.000 0.193 380 K C 0.493 177.100 176.600 0.012 0.000 1.035 380 K CA 0.159 56.429 56.287 -0.028 0.000 0.982 380 K CB -1.002 31.479 32.500 -0.031 0.000 0.795 380 K HN 0.249 nan 8.250 nan 0.000 0.491 381 D N 1.169 121.596 120.400 0.046 0.000 2.506 381 D HA -0.086 4.554 4.640 0.000 0.000 0.234 381 D C 0.410 176.572 176.300 -0.231 0.000 1.143 381 D CA 0.453 54.361 54.000 -0.154 0.000 0.871 381 D CB 0.648 41.239 40.800 -0.349 0.000 1.190 381 D HN -0.049 nan 8.370 nan 0.000 0.459 382 R N 2.292 122.694 120.500 -0.162 0.000 2.552 382 R HA 0.209 4.549 4.340 0.000 0.000 0.314 382 R C 0.434 176.673 176.300 -0.103 0.000 1.041 382 R CA -0.050 56.011 56.100 -0.065 0.000 1.076 382 R CB 0.448 30.749 30.300 0.001 0.000 1.290 382 R HN 0.239 nan 8.270 nan 0.000 0.563 383 R N -0.355 119.999 120.500 -0.245 0.000 2.596 383 R HA 0.143 4.483 4.340 0.000 0.000 0.369 383 R C -0.406 175.828 176.300 -0.110 0.000 1.042 383 R CA -0.177 55.834 56.100 -0.148 0.000 1.120 383 R CB 0.330 30.558 30.300 -0.119 0.000 1.353 383 R HN 0.157 nan 8.270 nan 0.000 0.564 384 H N 1.165 120.284 119.070 0.082 0.000 3.901 384 H HA 0.077 4.633 4.556 0.000 0.000 0.233 384 H C 0.077 175.503 175.328 0.162 0.000 1.479 384 H CA 0.576 56.701 56.048 0.128 0.000 1.555 384 H CB -0.525 29.348 29.762 0.184 0.000 1.802 384 H HN 0.146 nan 8.280 nan 0.000 0.666 385 I N 2.435 123.108 120.570 0.171 0.000 2.603 385 I HA 0.205 4.375 4.170 0.000 0.000 0.300 385 I C -0.405 175.766 176.117 0.089 0.000 1.017 385 I CA -1.090 60.281 61.300 0.119 0.000 1.098 385 I CB 2.444 40.467 38.000 0.040 0.000 1.279 385 I HN 0.134 nan 8.210 nan 0.000 0.437 386 L N 4.601 125.875 121.223 0.086 0.000 2.406 386 L HA 0.598 4.938 4.340 0.000 0.000 0.272 386 L C -0.650 176.249 176.870 0.048 0.000 0.980 386 L CA 0.182 55.024 54.840 0.003 0.000 0.831 386 L CB 1.893 43.921 42.059 -0.051 0.000 1.253 386 L HN 0.629 nan 8.230 nan 0.000 0.406 387 T N 2.886 117.465 114.554 0.042 0.000 2.907 387 T HA 0.805 5.155 4.350 0.000 0.000 0.292 387 T C 0.114 175.004 174.700 0.317 0.000 1.043 387 T CA 0.222 62.418 62.100 0.159 0.000 1.003 387 T CB 1.786 70.696 68.868 0.070 0.000 1.084 387 T HN 0.799 nan 8.240 nan 0.000 0.483 388 A N 2.620 125.695 122.820 0.426 0.000 2.551 388 A HA 0.297 4.617 4.320 0.000 0.000 0.252 388 A C 0.140 177.943 177.584 0.365 0.000 1.199 388 A CA -0.549 51.749 52.037 0.434 0.000 0.972 388 A CB 0.231 19.507 19.000 0.460 0.000 1.153 388 A HN 0.781 nan 8.150 nan 0.000 0.559 389 W N 2.237 123.668 121.300 0.219 0.000 2.360 389 W HA 0.350 5.010 4.660 0.000 0.000 0.344 389 W C -0.976 175.680 176.519 0.228 0.000 1.025 389 W CA -0.469 56.979 57.345 0.171 0.000 1.480 389 W CB 0.470 30.015 29.460 0.141 0.000 1.350 389 W HN 0.204 nan 8.180 nan 0.000 0.382 390 N N 6.981 125.587 118.700 -0.157 0.000 2.558 390 N HA 0.203 4.943 4.740 0.000 0.000 0.242 390 N C -1.863 173.459 175.510 -0.313 0.000 0.979 390 N CA -1.787 51.209 53.050 -0.090 0.000 0.931 390 N CB 1.776 40.147 38.487 -0.193 0.000 1.122 390 N HN 0.090 nan 8.380 nan 0.000 0.508 391 P HA -0.079 nan 4.420 nan 0.000 0.218 391 P C 0.899 178.112 177.300 -0.146 0.000 1.146 391 P CA 1.174 64.181 63.100 -0.155 0.000 0.813 391 P CB 0.503 32.218 31.700 0.025 0.000 0.778 392 S N -1.348 114.276 115.700 -0.127 0.000 2.436 392 S HA 0.049 4.519 4.470 0.000 0.000 0.228 392 S C 1.897 176.402 174.600 -0.158 0.000 1.014 392 S CA 1.009 59.138 58.200 -0.117 0.000 0.950 392 S CB -0.477 62.668 63.200 -0.091 0.000 0.784 392 S HN 0.155 nan 8.310 nan 0.000 0.504 393 A N 1.025 123.713 122.820 -0.221 0.000 2.044 393 A HA 0.310 4.630 4.320 0.000 0.000 0.213 393 A C 1.833 179.253 177.584 -0.273 0.000 1.169 393 A CA 0.088 51.977 52.037 -0.246 0.000 0.724 393 A CB -0.453 18.380 19.000 -0.278 0.000 0.840 393 A HN 0.379 nan 8.150 nan 0.000 0.463 394 L N 0.781 121.808 121.223 -0.326 0.000 2.040 394 L HA -0.378 3.962 4.340 0.000 0.000 0.228 394 L C 2.962 179.701 176.870 -0.218 0.000 1.092 394 L CA 2.252 56.889 54.840 -0.337 0.000 0.805 394 L CB -0.956 40.880 42.059 -0.371 0.000 0.905 394 L HN 0.613 nan 8.230 nan 0.000 0.443 395 S N -1.035 114.567 115.700 -0.162 0.000 2.440 395 S HA -0.255 4.215 4.470 0.000 0.000 0.240 395 S C 1.638 176.174 174.600 -0.106 0.000 1.014 395 S CA 1.413 59.546 58.200 -0.112 0.000 0.980 395 S CB -0.427 62.721 63.200 -0.087 0.000 0.775 395 S HN 0.581 nan 8.310 nan 0.000 0.499 396 Q N 0.050 119.764 119.800 -0.143 0.000 2.408 396 Q HA 0.310 4.650 4.340 0.000 0.000 0.205 396 Q C 0.119 176.005 176.000 -0.190 0.000 0.919 396 Q CA 0.097 55.818 55.803 -0.137 0.000 0.932 396 Q CB -0.087 28.549 28.738 -0.170 0.000 1.058 396 Q HN 0.616 nan 8.270 nan 0.000 0.517 397 M N -0.125 119.350 119.600 -0.210 0.000 2.235 397 M HA 0.219 4.699 4.480 0.000 0.000 0.351 397 M C 0.972 177.231 176.300 -0.068 0.000 1.178 397 M CA -0.256 54.922 55.300 -0.204 0.000 1.143 397 M CB 1.081 33.531 32.600 -0.249 0.000 1.530 397 M HN 0.031 nan 8.290 nan 0.000 0.461 398 A N 2.939 125.765 122.820 0.009 0.000 2.015 398 A HA 0.127 4.447 4.320 0.000 0.000 0.219 398 A C 0.408 178.173 177.584 0.303 0.000 1.163 398 A CA 1.191 53.345 52.037 0.195 0.000 0.646 398 A CB 0.111 19.290 19.000 0.298 0.000 0.806 398 A HN 0.602 nan 8.150 nan 0.000 0.448 399 L N -1.112 120.235 121.223 0.206 0.000 2.526 399 L HA 0.515 4.855 4.340 0.000 0.000 0.263 399 L C -2.986 173.931 176.870 0.079 0.000 0.943 399 L CA -1.982 52.994 54.840 0.227 0.000 0.859 399 L CB 1.997 44.280 42.059 0.374 0.000 1.313 399 L HN -0.168 nan 8.230 nan 0.000 0.406 400 P HA 0.275 nan 4.420 nan 0.000 0.271 400 P C -2.569 174.798 177.300 0.112 0.000 1.218 400 P CA -0.988 62.131 63.100 0.031 0.000 0.780 400 P CB -0.076 31.732 31.700 0.179 0.000 0.901 401 P HA -0.038 nan 4.420 nan 0.000 0.260 401 P C 0.240 177.806 177.300 0.442 0.000 1.185 401 P CA 0.445 63.577 63.100 0.053 0.000 0.763 401 P CB 0.035 31.832 31.700 0.161 0.000 0.776 402 C N 1.961 121.582 119.300 0.535 0.000 2.564 402 C HA -0.030 4.430 4.460 0.000 0.000 0.281 402 C C 1.211 176.438 174.990 0.394 0.000 1.314 402 C CA 0.440 59.724 59.018 0.442 0.000 1.706 402 C CB -1.686 26.331 27.740 0.462 0.000 2.109 402 C HN 0.677 nan 8.230 nan 0.000 0.502 403 H N -0.301 119.019 119.070 0.417 0.000 3.014 403 H HA 0.446 5.002 4.556 0.000 0.000 0.266 403 H C 0.756 176.328 175.328 0.407 0.000 1.455 403 H CA -0.468 55.735 56.048 0.258 0.000 1.402 403 H CB 0.025 29.909 29.762 0.204 0.000 1.626 403 H HN -0.001 nan 8.280 nan 0.000 0.520 404 V N 2.687 122.812 119.914 0.352 0.000 2.237 404 V HA -0.177 3.943 4.120 0.000 0.000 0.245 404 V C 0.973 177.283 176.094 0.360 0.000 1.046 404 V CA 1.565 64.094 62.300 0.381 0.000 1.007 404 V CB -0.243 31.749 31.823 0.282 0.000 0.638 404 V HN 0.720 nan 8.190 nan 0.000 0.445 405 L N -0.366 121.029 121.223 0.286 0.000 2.472 405 L HA 0.606 4.946 4.340 0.000 0.000 0.260 405 L C -0.919 176.031 176.870 0.133 0.000 0.963 405 L CA -0.274 54.695 54.840 0.214 0.000 0.829 405 L CB 2.248 44.401 42.059 0.157 0.000 1.348 405 L HN 0.215 nan 8.230 nan 0.000 0.408 406 S N 2.795 118.546 115.700 0.086 0.000 2.548 406 S HA 0.661 5.131 4.470 0.000 0.000 0.286 406 S C -1.095 173.399 174.600 -0.177 0.000 1.098 406 S CA -0.738 57.417 58.200 -0.074 0.000 0.930 406 S CB 1.998 65.178 63.200 -0.032 0.000 1.070 406 S HN 0.791 nan 8.310 nan 0.000 0.480 407 Q N 0.920 120.510 119.800 -0.351 0.000 2.377 407 Q HA 0.627 4.967 4.340 0.000 0.000 0.271 407 Q C -2.095 173.556 176.000 -0.582 0.000 1.077 407 Q CA -0.784 54.860 55.803 -0.264 0.000 0.820 407 Q CB 1.436 30.139 28.738 -0.057 0.000 1.347 407 Q HN 0.794 nan 8.270 nan 0.000 0.444 408 Y N 1.175 121.574 120.300 0.165 0.000 2.485 408 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 408 Y C -1.252 174.792 175.900 0.240 0.000 0.998 408 Y CA -0.749 57.441 58.100 0.150 0.000 1.059 408 Y CB 1.791 40.286 38.460 0.058 0.000 1.234 408 Y HN 0.618 nan 8.280 nan 0.000 0.461 409 Y N 1.067 121.450 120.300 0.139 0.000 2.477 409 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 409 Y C -1.576 174.305 175.900 -0.031 0.000 0.981 409 Y CA -1.253 56.896 58.100 0.081 0.000 1.033 409 Y CB 1.586 40.077 38.460 0.051 0.000 1.245 409 Y HN 0.376 nan 8.280 nan 0.000 0.455 410 V N 5.598 125.239 119.914 -0.456 0.000 2.334 410 V HA 0.276 4.396 4.120 0.000 0.000 0.281 410 V C 0.059 175.809 176.094 -0.573 0.000 1.016 410 V CA -0.617 61.368 62.300 -0.525 0.000 0.832 410 V CB 1.134 32.574 31.823 -0.639 0.000 0.999 410 V HN 0.912 nan 8.190 nan 0.000 0.439 411 T N 1.167 115.545 114.554 -0.294 0.000 2.802 411 T HA 0.060 4.410 4.350 0.000 0.000 0.305 411 T C 1.161 175.775 174.700 -0.144 0.000 1.053 411 T CA 0.057 62.078 62.100 -0.133 0.000 1.058 411 T CB 0.381 69.269 68.868 0.032 0.000 0.988 411 T HN 0.610 nan 8.240 nan 0.000 0.539 412 N N 0.984 119.648 118.700 -0.060 0.000 2.289 412 N HA -0.120 4.620 4.740 0.000 0.000 0.184 412 N C 0.735 176.235 175.510 -0.017 0.000 1.016 412 N CA 1.126 54.153 53.050 -0.038 0.000 0.872 412 N CB -0.089 38.399 38.487 0.002 0.000 0.973 412 N HN 0.779 nan 8.380 nan 0.000 0.433 413 D N 0.194 120.593 120.400 -0.002 0.000 2.561 413 D HA 0.011 4.651 4.640 0.000 0.000 0.232 413 D C -0.412 175.901 176.300 0.021 0.000 1.198 413 D CA -0.171 53.841 54.000 0.020 0.000 0.826 413 D CB -0.492 40.330 40.800 0.037 0.000 0.992 413 D HN -0.026 nan 8.370 nan 0.000 0.490 414 N N -0.502 118.186 118.700 -0.020 0.000 2.740 414 N HA -0.166 4.574 4.740 0.000 0.000 0.248 414 N C -0.747 174.753 175.510 -0.016 0.000 1.062 414 N CA 0.474 53.513 53.050 -0.020 0.000 0.704 414 N CB -2.035 36.556 38.487 0.174 0.000 0.968 414 N HN 0.393 nan 8.380 nan 0.000 0.547 415 C N 0.570 119.827 119.300 -0.072 0.000 2.397 415 C HA 0.647 5.107 4.460 0.000 0.000 0.343 415 C C 0.660 175.598 174.990 -0.087 0.000 1.188 415 C CA -0.862 58.148 59.018 -0.012 0.000 1.992 415 C CB 1.392 29.151 27.740 0.031 0.000 2.358 415 C HN 0.412 nan 8.230 nan 0.000 0.518 416 L N 3.050 124.271 121.223 -0.003 0.000 2.294 416 L HA 0.503 4.843 4.340 0.000 0.000 0.283 416 L C 0.055 176.990 176.870 0.108 0.000 1.015 416 L CA 0.761 55.610 54.840 0.015 0.000 0.831 416 L CB 0.906 43.010 42.059 0.075 0.000 1.217 416 L HN 0.745 nan 8.230 nan 0.000 0.420 417 S N 3.213 119.003 115.700 0.150 0.000 2.722 417 S HA 0.681 5.151 4.470 0.000 0.000 0.292 417 S C -0.979 173.723 174.600 0.171 0.000 1.135 417 S CA -0.555 57.731 58.200 0.143 0.000 1.003 417 S CB 1.556 64.831 63.200 0.126 0.000 1.067 417 S HN 0.811 nan 8.310 nan 0.000 0.546 418 C N 1.763 121.110 119.300 0.078 0.000 2.698 418 C HA 0.621 5.081 4.460 0.000 0.000 0.309 418 C C -1.154 173.758 174.990 -0.130 0.000 1.186 418 C CA -0.692 58.301 59.018 -0.042 0.000 1.474 418 C CB 0.199 28.009 27.740 0.117 0.000 2.020 418 C HN 0.990 nan 8.230 nan 0.000 0.474 419 N N 3.049 121.612 118.700 -0.230 0.000 2.346 419 N HA 0.691 5.431 4.740 0.000 0.000 0.289 419 N C -1.669 173.735 175.510 -0.175 0.000 1.027 419 N CA -0.502 52.468 53.050 -0.132 0.000 0.864 419 N CB 1.839 40.362 38.487 0.059 0.000 1.370 419 N HN 0.611 nan 8.380 nan 0.000 0.481 420 L N 3.373 124.476 121.223 -0.199 0.000 2.381 420 L HA 0.455 4.795 4.340 0.000 0.000 0.274 420 L C -1.722 175.128 176.870 -0.034 0.000 0.988 420 L CA -0.708 53.998 54.840 -0.224 0.000 0.824 420 L CB 1.007 42.745 42.059 -0.536 0.000 1.263 420 L HN 0.488 nan 8.230 nan 0.000 0.410 421 Y N 3.927 124.226 120.300 -0.002 0.000 2.335 421 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 421 Y C -0.465 175.458 175.900 0.038 0.000 0.987 421 Y CA -0.133 58.010 58.100 0.071 0.000 1.140 421 Y CB 1.185 39.683 38.460 0.064 0.000 1.173 421 Y HN 0.772 nan 8.280 nan 0.000 0.486 422 Q N 6.356 125.784 119.800 -0.621 0.000 2.333 422 Q HA 0.306 4.646 4.340 0.000 0.000 0.265 422 Q C 0.743 176.437 176.000 -0.509 0.000 0.989 422 Q CA -0.724 54.882 55.803 -0.329 0.000 0.842 422 Q CB 1.075 29.718 28.738 -0.159 0.000 1.262 422 Q HN 0.927 nan 8.270 nan 0.000 0.451 423 R N 1.618 122.032 120.500 -0.143 0.000 2.090 423 R HA 0.107 4.447 4.340 0.000 0.000 0.228 423 R C 0.229 176.574 176.300 0.076 0.000 1.110 423 R CA 0.784 56.888 56.100 0.007 0.000 0.973 423 R CB 0.168 30.509 30.300 0.068 0.000 0.869 423 R HN 0.349 nan 8.270 nan 0.000 0.440 424 S N -0.649 115.126 115.700 0.125 0.000 2.538 424 S HA 0.480 4.950 4.470 0.000 0.000 0.288 424 S C -1.676 173.057 174.600 0.221 0.000 1.108 424 S CA -0.766 57.572 58.200 0.229 0.000 0.971 424 S CB 1.921 65.278 63.200 0.261 0.000 1.041 424 S HN 0.387 nan 8.310 nan 0.000 0.483 425 C N 4.386 123.799 119.300 0.188 0.000 2.505 425 C HA 0.543 5.003 4.460 0.000 0.000 0.342 425 C C -0.974 173.799 174.990 -0.362 0.000 1.121 425 C CA -0.688 58.330 59.018 -0.000 0.000 1.306 425 C CB 0.636 28.364 27.740 -0.021 0.000 1.897 425 C HN 0.962 nan 8.230 nan 0.000 0.446 426 D N 5.388 125.694 120.400 -0.157 0.000 2.402 426 D HA 0.126 4.766 4.640 0.000 0.000 0.235 426 D C 1.256 177.555 176.300 -0.001 0.000 1.226 426 D CA -0.381 53.547 54.000 -0.120 0.000 0.918 426 D CB 0.609 41.562 40.800 0.255 0.000 1.043 426 D HN 0.491 nan 8.370 nan 0.000 0.506 427 L N 3.546 124.734 121.223 -0.059 0.000 2.189 427 L HA -0.052 4.288 4.340 0.000 0.000 0.214 427 L C 2.225 179.219 176.870 0.207 0.000 1.097 427 L CA 1.615 56.501 54.840 0.077 0.000 0.764 427 L CB -1.464 40.570 42.059 -0.042 0.000 0.900 427 L HN 0.550 nan 8.230 nan 0.000 0.436 428 G N -1.481 107.446 108.800 0.210 0.000 2.395 428 G HA2 -0.084 3.876 3.960 0.000 0.000 0.214 428 G HA3 -0.084 3.876 3.960 0.000 0.000 0.214 428 G C 1.570 176.489 174.900 0.032 0.000 1.177 428 G CA 0.284 45.472 45.100 0.148 0.000 0.794 428 G HN 0.244 nan 8.290 nan 0.000 0.532 429 L N 0.208 121.466 121.223 0.057 0.000 2.453 429 L HA 0.390 4.730 4.340 0.000 0.000 0.190 429 L C 2.866 179.712 176.870 -0.040 0.000 1.093 429 L CA 1.342 56.156 54.840 -0.043 0.000 0.834 429 L CB -1.107 40.895 42.059 -0.094 0.000 1.090 429 L HN 0.209 nan 8.230 nan 0.000 0.489 430 G N -1.159 107.641 108.800 0.001 0.000 2.639 430 G HA2 -0.334 3.626 3.960 0.000 0.000 0.216 430 G HA3 -0.334 3.626 3.960 0.000 0.000 0.216 430 G C 1.718 176.683 174.900 0.108 0.000 1.267 430 G CA 1.290 46.404 45.100 0.024 0.000 0.801 430 G HN 0.342 nan 8.290 nan 0.000 0.592 431 S N 1.569 117.345 115.700 0.128 0.000 2.426 431 S HA -0.191 4.279 4.470 0.000 0.000 0.259 431 S C 0.518 175.157 174.600 0.064 0.000 1.096 431 S CA 2.531 60.818 58.200 0.146 0.000 1.219 431 S CB -1.122 62.258 63.200 0.300 0.000 1.124 431 S HN 0.297 nan 8.310 nan 0.000 0.436 432 P HA -0.119 nan 4.420 nan 0.000 0.215 432 P C 1.062 178.366 177.300 0.007 0.000 1.163 432 P CA 1.322 64.357 63.100 -0.109 0.000 0.894 432 P CB -0.125 31.549 31.700 -0.042 0.000 0.791 433 F N -0.253 119.644 119.950 -0.089 0.000 2.075 433 F HA -0.171 4.356 4.527 0.000 0.000 0.297 433 F C 2.187 177.958 175.800 -0.049 0.000 1.113 433 F CA 1.651 59.617 58.000 -0.057 0.000 1.218 433 F CB -1.616 37.370 39.000 -0.024 0.000 0.984 433 F HN -0.076 nan 8.300 nan 0.000 0.472 434 N N 0.281 119.102 118.700 0.202 0.000 2.060 434 N HA -0.247 4.493 4.740 0.000 0.000 0.195 434 N C 1.894 177.434 175.510 0.050 0.000 1.028 434 N CA 1.786 54.913 53.050 0.127 0.000 0.861 434 N CB -0.329 38.221 38.487 0.105 0.000 1.029 434 N HN 0.188 nan 8.380 nan 0.000 0.428 435 I N 0.938 121.455 120.570 -0.089 0.000 2.099 435 I HA -0.294 3.876 4.170 0.000 0.000 0.239 435 I C 2.550 178.458 176.117 -0.347 0.000 1.066 435 I CA 1.148 62.270 61.300 -0.297 0.000 1.324 435 I CB -0.556 37.097 38.000 -0.578 0.000 1.037 435 I HN 0.184 nan 8.210 nan 0.000 0.401 436 A N -0.024 122.584 122.820 -0.353 0.000 1.865 436 A HA -0.287 4.033 4.320 0.000 0.000 0.217 436 A C 2.500 180.056 177.584 -0.048 0.000 1.191 436 A CA 2.487 54.342 52.037 -0.303 0.000 0.623 436 A CB -1.090 17.806 19.000 -0.173 0.000 0.826 436 A HN 0.412 nan 8.150 nan 0.000 0.444 437 S N -1.693 113.997 115.700 -0.017 0.000 2.369 437 S HA -0.240 4.230 4.470 0.000 0.000 0.225 437 S C 1.881 176.470 174.600 -0.019 0.000 1.043 437 S CA 2.014 60.221 58.200 0.012 0.000 1.074 437 S CB -0.563 62.654 63.200 0.027 0.000 0.962 437 S HN 0.613 nan 8.310 nan 0.000 0.433 438 Y N 1.335 121.637 120.300 0.004 0.000 2.421 438 Y HA 0.095 4.645 4.550 0.000 0.000 0.292 438 Y C 2.416 178.336 175.900 0.033 0.000 1.136 438 Y CA 0.661 58.788 58.100 0.044 0.000 1.255 438 Y CB -0.441 38.028 38.460 0.015 0.000 0.991 438 Y HN 0.381 nan 8.280 nan 0.000 0.552 439 A N 0.128 122.977 122.820 0.048 0.000 1.872 439 A HA -0.130 4.190 4.320 0.000 0.000 0.214 439 A C 2.187 179.870 177.584 0.165 0.000 1.187 439 A CA 1.483 53.516 52.037 -0.006 0.000 0.614 439 A CB -0.839 17.938 19.000 -0.371 0.000 0.826 439 A HN 0.424 nan 8.150 nan 0.000 0.442 440 I N -0.660 120.053 120.570 0.237 0.000 2.142 440 I HA -0.245 3.925 4.170 0.000 0.000 0.240 440 I C 2.456 178.649 176.117 0.127 0.000 1.078 440 I CA 1.463 62.887 61.300 0.206 0.000 1.343 440 I CB -0.398 37.714 38.000 0.187 0.000 1.046 440 I HN 0.404 nan 8.210 nan 0.000 0.405 441 L N 0.664 121.924 121.223 0.062 0.000 2.081 441 L HA -0.234 4.106 4.340 0.000 0.000 0.212 441 L C 2.404 179.295 176.870 0.034 0.000 1.080 441 L CA 2.179 57.025 54.840 0.009 0.000 0.754 441 L CB -0.963 41.053 42.059 -0.073 0.000 0.893 441 L HN 0.202 nan 8.230 nan 0.000 0.433 442 T N -0.502 114.123 114.554 0.118 0.000 2.737 442 T HA -0.178 4.172 4.350 0.000 0.000 0.265 442 T C 1.891 176.665 174.700 0.124 0.000 1.038 442 T CA 1.974 64.159 62.100 0.143 0.000 1.144 442 T CB -0.252 68.737 68.868 0.203 0.000 0.866 442 T HN 0.350 nan 8.240 nan 0.000 0.434 443 M N 0.433 120.126 119.600 0.157 0.000 2.108 443 M HA -0.072 4.408 4.480 0.000 0.000 0.261 443 M C 2.450 178.941 176.300 0.318 0.000 1.066 443 M CA 1.728 57.164 55.300 0.227 0.000 1.107 443 M CB -0.633 32.069 32.600 0.169 0.000 1.356 443 M HN 0.250 nan 8.290 nan 0.000 0.406 444 M N 0.171 119.873 119.600 0.170 0.000 2.059 444 M HA -0.196 4.284 4.480 0.000 0.000 0.259 444 M C 2.222 178.545 176.300 0.039 0.000 1.072 444 M CA 1.692 56.936 55.300 -0.093 0.000 1.117 444 M CB -0.683 31.712 32.600 -0.340 0.000 1.320 444 M HN 0.256 nan 8.290 nan 0.000 0.408 445 L N 0.072 121.293 121.223 -0.004 0.000 2.081 445 L HA -0.250 4.090 4.340 0.000 0.000 0.212 445 L C 2.813 179.703 176.870 0.033 0.000 1.080 445 L CA 1.306 56.121 54.840 -0.042 0.000 0.754 445 L CB -0.911 41.039 42.059 -0.181 0.000 0.893 445 L HN 0.363 nan 8.230 nan 0.000 0.433 446 A N -0.903 121.979 122.820 0.103 0.000 1.873 446 A HA -0.250 4.070 4.320 0.000 0.000 0.215 446 A C 2.266 179.920 177.584 0.116 0.000 1.186 446 A CA 1.560 53.698 52.037 0.168 0.000 0.616 446 A CB -0.539 18.580 19.000 0.199 0.000 0.823 446 A HN 0.449 nan 8.150 nan 0.000 0.442 447 Q N -0.159 119.731 119.800 0.150 0.000 2.061 447 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 447 Q C 2.013 178.025 176.000 0.021 0.000 0.984 447 Q CA 2.123 58.000 55.803 0.122 0.000 0.846 447 Q CB -0.210 28.647 28.738 0.198 0.000 0.902 447 Q HN 0.410 nan 8.270 nan 0.000 0.421 448 V N -0.132 119.796 119.914 0.023 0.000 2.594 448 V HA -0.261 3.859 4.120 0.000 0.000 0.253 448 V C 1.954 177.992 176.094 -0.092 0.000 1.069 448 V CA 1.346 63.628 62.300 -0.031 0.000 1.082 448 V CB -0.232 31.593 31.823 0.003 0.000 0.680 448 V HN 0.497 nan 8.190 nan 0.000 0.469 449 C N 0.159 119.382 119.300 -0.129 0.000 2.906 449 C HA 0.535 4.995 4.460 0.000 0.000 0.274 449 C C 1.751 176.372 174.990 -0.615 0.000 1.257 449 C CA -0.014 58.835 59.018 -0.281 0.000 1.695 449 C CB -0.790 26.852 27.740 -0.163 0.000 1.958 449 C HN 0.785 nan 8.230 nan 0.000 0.619 450 G N 0.217 108.777 108.800 -0.401 0.000 2.182 450 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 450 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 450 G C -0.339 174.306 174.900 -0.426 0.000 1.042 450 G CA 0.079 44.946 45.100 -0.387 0.000 0.775 450 G HN 0.602 nan 8.290 nan 0.000 0.501 451 Y N -0.854 119.458 120.300 0.020 0.000 2.773 451 Y HA 0.742 5.292 4.550 0.000 0.000 0.323 451 Y C 0.625 176.553 175.900 0.047 0.000 1.183 451 Y CA -1.296 56.818 58.100 0.024 0.000 1.144 451 Y CB 1.296 39.761 38.460 0.008 0.000 1.340 451 Y HN 0.122 nan 8.280 nan 0.000 0.531 452 E N 1.849 122.199 120.200 0.250 0.000 2.288 452 E HA 0.297 4.647 4.350 0.000 0.000 0.268 452 E C -2.816 173.863 176.600 0.133 0.000 0.885 452 E CA -2.460 54.035 56.400 0.159 0.000 0.767 452 E CB 2.098 31.870 29.700 0.119 0.000 1.220 452 E HN 0.187 nan 8.360 nan 0.000 0.427 453 P HA -0.099 nan 4.420 nan 0.000 0.264 453 P C -0.309 177.029 177.300 0.064 0.000 1.183 453 P CA 0.469 63.622 63.100 0.089 0.000 0.763 453 P CB 1.074 32.817 31.700 0.071 0.000 0.807 454 G N 3.266 112.102 108.800 0.060 0.000 2.601 454 G HA2 0.204 4.164 3.960 0.000 0.000 0.214 454 G HA3 0.204 4.164 3.960 0.000 0.000 0.214 454 G C -0.481 174.425 174.900 0.010 0.000 2.067 454 G CA -0.031 45.095 45.100 0.044 0.000 0.774 454 G HN 0.538 nan 8.290 nan 0.000 0.729 455 E N -1.019 119.188 120.200 0.011 0.000 2.343 455 E HA 0.556 4.906 4.350 0.000 0.000 0.270 455 E C -1.874 174.715 176.600 -0.019 0.000 0.895 455 E CA -0.728 55.650 56.400 -0.037 0.000 0.767 455 E CB 2.961 32.626 29.700 -0.060 0.000 1.248 455 E HN 0.188 nan 8.360 nan 0.000 0.440 456 L N 1.793 122.997 121.223 -0.032 0.000 2.343 456 L HA 0.702 5.042 4.340 0.000 0.000 0.278 456 L C -1.514 175.330 176.870 -0.044 0.000 0.996 456 L CA -0.355 54.478 54.840 -0.012 0.000 0.831 456 L CB 1.298 43.367 42.059 0.016 0.000 1.232 456 L HN 0.600 nan 8.230 nan 0.000 0.413 457 A N 6.587 129.308 122.820 -0.164 0.000 2.318 457 A HA 0.810 5.130 4.320 0.000 0.000 0.317 457 A C -0.881 176.333 177.584 -0.618 0.000 1.159 457 A CA -0.442 51.373 52.037 -0.370 0.000 0.799 457 A CB 0.617 19.384 19.000 -0.388 0.000 1.194 457 A HN 0.676 nan 8.150 nan 0.000 0.479 458 I N 2.087 122.297 120.570 -0.600 0.000 2.406 458 I HA 0.385 4.555 4.170 0.000 0.000 0.290 458 I C -1.278 174.430 176.117 -0.682 0.000 0.999 458 I CA -0.299 60.668 61.300 -0.555 0.000 1.124 458 I CB 1.615 39.495 38.000 -0.200 0.000 1.289 458 I HN 0.587 nan 8.210 nan 0.000 0.441 459 F N 6.350 126.241 119.950 -0.097 0.000 2.375 459 F HA 0.469 4.996 4.527 0.000 0.000 0.361 459 F C 0.167 175.759 175.800 -0.347 0.000 1.117 459 F CA -0.913 57.020 58.000 -0.111 0.000 1.037 459 F CB 0.993 40.028 39.000 0.059 0.000 1.192 459 F HN 0.126 nan 8.300 nan 0.000 0.452 460 I N 2.237 122.720 120.570 -0.144 0.000 2.499 460 I HA 0.353 4.523 4.170 0.000 0.000 0.296 460 I C 0.940 176.851 176.117 -0.344 0.000 0.992 460 I CA -0.146 60.989 61.300 -0.275 0.000 1.297 460 I CB 0.996 38.915 38.000 -0.135 0.000 1.410 460 I HN 0.719 nan 8.210 nan 0.000 0.507 461 G N 3.610 112.188 108.800 -0.371 0.000 2.548 461 G HA2 -0.052 3.908 3.960 0.000 0.000 0.221 461 G HA3 -0.052 3.908 3.960 0.000 0.000 0.221 461 G C 0.022 174.891 174.900 -0.053 0.000 1.796 461 G CA 0.155 45.063 45.100 -0.321 0.000 0.889 461 G HN 0.598 nan 8.290 nan 0.000 0.599 462 D N 1.938 122.490 120.400 0.254 0.000 2.435 462 D HA 0.455 5.095 4.640 0.000 0.000 0.230 462 D C 0.084 176.557 176.300 0.288 0.000 1.215 462 D CA -0.295 53.907 54.000 0.336 0.000 0.947 462 D CB 0.333 41.297 40.800 0.273 0.000 1.048 462 D HN 0.264 nan 8.370 nan 0.000 0.512 463 A N 5.503 128.418 122.820 0.158 0.000 2.310 463 A HA 0.408 4.728 4.320 0.000 0.000 0.300 463 A C -0.013 177.624 177.584 0.088 0.000 1.269 463 A CA -0.427 51.643 52.037 0.055 0.000 0.909 463 A CB 0.135 19.130 19.000 -0.008 0.000 1.144 463 A HN 0.709 nan 8.150 nan 0.000 0.540 464 H N 0.580 119.641 119.070 -0.015 0.000 2.907 464 H HA 0.724 5.280 4.556 0.000 0.000 0.361 464 H C -1.661 173.642 175.328 -0.042 0.000 1.194 464 H CA -1.437 54.574 56.048 -0.062 0.000 1.152 464 H CB 1.379 31.033 29.762 -0.180 0.000 1.867 464 H HN 0.393 nan 8.280 nan 0.000 0.561 465 I N 2.038 122.641 120.570 0.056 0.000 2.447 465 I HA 0.140 4.310 4.170 0.000 0.000 0.287 465 I C -0.847 175.321 176.117 0.086 0.000 1.023 465 I CA -0.817 60.542 61.300 0.098 0.000 1.083 465 I CB 1.349 39.425 38.000 0.128 0.000 1.245 465 I HN 0.420 nan 8.210 nan 0.000 0.434 466 Y N 4.974 125.322 120.300 0.079 0.000 2.526 466 Y HA -0.059 4.491 4.550 0.000 0.000 0.330 466 Y C 1.833 177.721 175.900 -0.021 0.000 1.156 466 Y CA 0.084 58.135 58.100 -0.082 0.000 1.419 466 Y CB 0.607 38.829 38.460 -0.397 0.000 1.250 466 Y HN 0.614 nan 8.280 nan 0.000 0.540 467 E N 1.176 121.487 120.200 0.185 0.000 2.273 467 E HA -0.339 4.011 4.350 0.000 0.000 0.198 467 E C 0.562 177.280 176.600 0.196 0.000 1.002 467 E CA 1.856 58.428 56.400 0.286 0.000 0.828 467 E CB -0.562 29.334 29.700 0.326 0.000 0.747 467 E HN 0.919 nan 8.360 nan 0.000 0.491 468 N N -0.533 118.231 118.700 0.106 0.000 2.449 468 N HA -0.060 4.680 4.740 0.000 0.000 0.191 468 N C 0.936 176.576 175.510 0.215 0.000 1.161 468 N CA 0.119 53.232 53.050 0.106 0.000 0.863 468 N CB -0.090 38.428 38.487 0.051 0.000 0.980 468 N HN 0.319 nan 8.380 nan 0.000 0.458 469 H N -0.958 118.202 119.070 0.149 0.000 2.755 469 H HA 0.176 4.732 4.556 0.000 0.000 0.273 469 H C 1.105 176.487 175.328 0.090 0.000 1.055 469 H CA -0.616 55.502 56.048 0.115 0.000 1.191 469 H CB 0.649 30.496 29.762 0.142 0.000 1.536 469 H HN 0.071 nan 8.280 nan 0.000 0.529 470 L N 0.969 122.314 121.223 0.203 0.000 1.989 470 L HA -0.201 4.139 4.340 0.000 0.000 0.211 470 L C 2.769 179.683 176.870 0.073 0.000 1.071 470 L CA 2.289 57.196 54.840 0.110 0.000 0.749 470 L CB -0.876 41.231 42.059 0.080 0.000 0.890 470 L HN 0.415 nan 8.230 nan 0.000 0.431 471 T N -4.360 110.240 114.554 0.076 0.000 2.821 471 T HA -0.201 4.149 4.350 0.000 0.000 0.267 471 T C 1.828 176.556 174.700 0.047 0.000 1.046 471 T CA 1.026 63.157 62.100 0.051 0.000 1.139 471 T CB -0.296 68.602 68.868 0.049 0.000 0.871 471 T HN 0.190 nan 8.240 nan 0.000 0.454 472 Q N 1.397 121.235 119.800 0.064 0.000 2.020 472 Q HA 0.190 4.530 4.340 0.000 0.000 0.202 472 Q C 2.366 178.385 176.000 0.032 0.000 0.982 472 Q CA 1.279 57.107 55.803 0.042 0.000 0.838 472 Q CB -0.819 27.937 28.738 0.030 0.000 0.899 472 Q HN 0.491 nan 8.270 nan 0.000 0.423 473 L N 0.025 121.277 121.223 0.048 0.000 2.275 473 L HA -0.143 4.197 4.340 0.000 0.000 0.215 473 L C 2.017 178.894 176.870 0.013 0.000 1.119 473 L CA 0.744 55.606 54.840 0.038 0.000 0.790 473 L CB -0.208 41.882 42.059 0.052 0.000 0.919 473 L HN 0.114 nan 8.230 nan 0.000 0.443 474 K N 0.406 120.814 120.400 0.012 0.000 2.062 474 K HA -0.184 4.136 4.320 0.000 0.000 0.205 474 K C 2.002 178.597 176.600 -0.008 0.000 1.051 474 K CA 1.012 57.298 56.287 -0.001 0.000 0.941 474 K CB -0.017 32.484 32.500 0.002 0.000 0.719 474 K HN 0.090 nan 8.250 nan 0.000 0.440 475 E N 0.786 120.984 120.200 -0.003 0.000 2.058 475 E HA -0.254 4.096 4.350 0.000 0.000 0.194 475 E C 2.001 178.577 176.600 -0.041 0.000 0.997 475 E CA 1.773 58.166 56.400 -0.012 0.000 0.801 475 E CB -0.197 29.505 29.700 0.002 0.000 0.746 475 E HN 0.377 nan 8.360 nan 0.000 0.450 476 Q N -0.236 119.546 119.800 -0.031 0.000 2.084 476 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 476 Q C 2.216 178.168 176.000 -0.081 0.000 0.978 476 Q CA 1.527 57.297 55.803 -0.054 0.000 0.844 476 Q CB -0.189 28.555 28.738 0.009 0.000 0.898 476 Q HN 0.414 nan 8.270 nan 0.000 0.426 477 L N 0.830 122.025 121.223 -0.046 0.000 2.549 477 L HA -0.106 4.234 4.340 0.000 0.000 0.230 477 L C 2.205 179.036 176.870 -0.066 0.000 1.162 477 L CA 0.969 55.780 54.840 -0.049 0.000 0.834 477 L CB -0.215 41.828 42.059 -0.027 0.000 0.947 477 L HN 0.323 nan 8.230 nan 0.000 0.452 478 S N -1.150 114.502 115.700 -0.079 0.000 2.558 478 S HA 0.060 4.530 4.470 0.000 0.000 0.217 478 S C 0.876 175.400 174.600 -0.126 0.000 0.975 478 S CA -0.410 57.747 58.200 -0.072 0.000 0.912 478 S CB 0.035 63.208 63.200 -0.045 0.000 0.776 478 S HN 0.304 nan 8.310 nan 0.000 0.526 479 R N 1.834 122.185 120.500 -0.249 0.000 2.265 479 R HA 0.427 4.767 4.340 0.000 0.000 0.319 479 R C -0.719 175.378 176.300 -0.338 0.000 1.006 479 R CA -0.238 55.568 56.100 -0.489 0.000 0.880 479 R CB 1.033 30.681 30.300 -1.087 0.000 1.077 479 R HN 0.104 nan 8.270 nan 0.000 0.454 480 T N 5.614 120.080 114.554 -0.146 0.000 2.851 480 T HA 0.156 4.506 4.350 0.000 0.000 0.298 480 T C -2.155 172.536 174.700 -0.015 0.000 0.977 480 T CA -1.278 60.804 62.100 -0.030 0.000 1.126 480 T CB 0.871 69.791 68.868 0.087 0.000 0.916 480 T HN 0.272 nan 8.240 nan 0.000 0.529 481 P HA 0.175 nan 4.420 nan 0.000 0.267 481 P C -0.040 177.235 177.300 -0.041 0.000 1.200 481 P CA -0.048 62.898 63.100 -0.257 0.000 0.772 481 P CB 0.591 31.802 31.700 -0.814 0.000 0.855 482 R N 3.406 123.932 120.500 0.043 0.000 2.787 482 R HA 0.482 4.822 4.340 0.000 0.000 0.271 482 R C -2.247 174.103 176.300 0.085 0.000 0.993 482 R CA -2.308 53.843 56.100 0.085 0.000 0.993 482 R CB 0.836 31.197 30.300 0.100 0.000 1.155 482 R HN 0.382 nan 8.270 nan 0.000 0.486 483 P HA -0.084 nan 4.420 nan 0.000 0.266 483 P C -0.610 176.738 177.300 0.079 0.000 1.195 483 P CA 0.320 63.383 63.100 -0.061 0.000 0.768 483 P CB 0.369 32.035 31.700 -0.057 0.000 0.838 484 F N 4.248 124.213 119.950 0.024 0.000 2.539 484 F HA 0.132 4.659 4.527 0.000 0.000 0.340 484 F C -0.937 174.902 175.800 0.067 0.000 1.185 484 F CA -1.437 56.611 58.000 0.079 0.000 1.333 484 F CB -0.865 38.144 39.000 0.015 0.000 1.152 484 F HN 0.343 nan 8.300 nan 0.000 0.602 485 P HA 0.161 nan 4.420 nan 0.000 0.328 485 P C -1.279 176.073 177.300 0.088 0.000 1.305 485 P CA -0.356 62.840 63.100 0.160 0.000 0.745 485 P CB 1.059 32.827 31.700 0.113 0.000 1.462 486 Q N -0.670 119.127 119.800 -0.005 0.000 2.377 486 Q HA 0.602 4.942 4.340 0.000 0.000 0.271 486 Q C -0.915 174.964 176.000 -0.201 0.000 1.077 486 Q CA -0.737 55.033 55.803 -0.054 0.000 0.820 486 Q CB 2.334 31.047 28.738 -0.042 0.000 1.347 486 Q HN 0.432 nan 8.270 nan 0.000 0.444 487 L N 1.676 122.711 121.223 -0.314 0.000 2.406 487 L HA 0.569 4.909 4.340 0.000 0.000 0.272 487 L C -1.389 175.161 176.870 -0.534 0.000 0.980 487 L CA -0.524 53.975 54.840 -0.569 0.000 0.831 487 L CB 1.088 42.464 42.059 -1.138 0.000 1.253 487 L HN 0.285 nan 8.230 nan 0.000 0.406 488 K N 4.110 124.221 120.400 -0.482 0.000 2.385 488 K HA 0.515 4.835 4.320 0.000 0.000 0.248 488 K C -1.236 175.120 176.600 -0.405 0.000 0.955 488 K CA -0.517 55.509 56.287 -0.435 0.000 0.816 488 K CB 2.012 34.385 32.500 -0.211 0.000 1.250 488 K HN 0.290 nan 8.250 nan 0.000 0.434 489 F N 1.618 121.531 119.950 -0.062 0.000 2.394 489 F HA 0.308 4.835 4.527 0.000 0.000 0.340 489 F C 1.633 177.416 175.800 -0.028 0.000 1.105 489 F CA -0.555 57.445 58.000 -0.001 0.000 1.124 489 F CB 0.918 40.014 39.000 0.160 0.000 1.145 489 F HN 0.352 nan 8.300 nan 0.000 0.505 490 K N 2.144 122.627 120.400 0.139 0.000 2.418 490 K HA 0.056 4.376 4.320 0.000 0.000 0.195 490 K C 0.298 176.917 176.600 0.031 0.000 1.035 490 K CA 0.442 56.750 56.287 0.034 0.000 1.003 490 K CB 0.261 32.742 32.500 -0.031 0.000 0.793 490 K HN 0.615 nan 8.250 nan 0.000 0.494 491 R N 0.152 120.682 120.500 0.051 0.000 2.710 491 R HA 0.283 4.623 4.340 0.000 0.000 0.270 491 R C -1.652 174.617 176.300 -0.052 0.000 1.021 491 R CA -1.004 55.087 56.100 -0.016 0.000 0.889 491 R CB 0.951 31.214 30.300 -0.062 0.000 1.243 491 R HN -0.237 nan 8.270 nan 0.000 0.464 492 K N 2.485 122.838 120.400 -0.078 0.000 2.263 492 K HA 0.183 4.503 4.320 0.000 0.000 0.282 492 K C 0.200 176.666 176.600 -0.225 0.000 1.089 492 K CA -0.628 55.587 56.287 -0.120 0.000 0.907 492 K CB 0.964 33.423 32.500 -0.068 0.000 1.148 492 K HN 0.514 nan 8.250 nan 0.000 0.470 493 V N 1.870 121.532 119.914 -0.421 0.000 2.924 493 V HA 0.094 4.214 4.120 0.000 0.000 0.305 493 V C 1.122 177.036 176.094 -0.300 0.000 1.073 493 V CA 0.141 62.152 62.300 -0.482 0.000 1.098 493 V CB 1.383 32.640 31.823 -0.944 0.000 1.000 493 V HN 0.977 nan 8.190 nan 0.000 0.484 494 E N 2.427 122.495 120.200 -0.220 0.000 2.075 494 E HA 0.017 4.367 4.350 0.000 0.000 0.190 494 E C 0.719 177.242 176.600 -0.127 0.000 0.969 494 E CA 0.296 56.610 56.400 -0.143 0.000 0.815 494 E CB 0.034 29.672 29.700 -0.104 0.000 0.776 494 E HN 0.703 nan 8.360 nan 0.000 0.457 495 N N 0.712 119.331 118.700 -0.134 0.000 2.342 495 N HA 0.110 4.850 4.740 0.000 0.000 0.293 495 N C 0.538 175.998 175.510 -0.084 0.000 1.026 495 N CA -0.305 52.694 53.050 -0.084 0.000 0.857 495 N CB 1.965 40.422 38.487 -0.050 0.000 1.256 495 N HN 0.202 nan 8.380 nan 0.000 0.484 496 I N 2.770 123.338 120.570 -0.003 0.000 2.290 496 I HA -0.286 3.884 4.170 0.000 0.000 0.253 496 I C 1.641 177.879 176.117 0.202 0.000 1.112 496 I CA 1.676 63.056 61.300 0.134 0.000 1.377 496 I CB 0.253 38.323 38.000 0.117 0.000 1.060 496 I HN 0.650 nan 8.210 nan 0.000 0.428 497 E N -0.543 119.716 120.200 0.099 0.000 2.502 497 E HA -0.123 4.227 4.350 0.000 0.000 0.194 497 E C 0.532 177.187 176.600 0.092 0.000 1.062 497 E CA 0.365 56.833 56.400 0.113 0.000 0.867 497 E CB -0.198 29.549 29.700 0.078 0.000 0.888 497 E HN 0.552 nan 8.360 nan 0.000 0.510 498 D N 0.638 121.043 120.400 0.008 0.000 2.349 498 D HA 0.064 4.704 4.640 0.000 0.000 0.215 498 D C -0.052 176.230 176.300 -0.029 0.000 1.016 498 D CA 0.045 54.016 54.000 -0.047 0.000 0.870 498 D CB -0.217 40.495 40.800 -0.146 0.000 0.917 498 D HN 0.101 nan 8.370 nan 0.000 0.524 499 F N 1.742 121.720 119.950 0.046 0.000 2.602 499 F HA 0.035 4.562 4.527 0.000 0.000 0.367 499 F C 1.327 177.307 175.800 0.300 0.000 1.126 499 F CA 0.339 58.412 58.000 0.122 0.000 1.321 499 F CB 0.583 39.679 39.000 0.161 0.000 1.094 499 F HN -0.441 nan 8.300 nan 0.000 0.594 500 K N 3.171 123.865 120.400 0.490 0.000 2.477 500 K HA -0.005 4.315 4.320 0.000 0.000 0.255 500 K C 0.474 177.200 176.600 0.211 0.000 0.952 500 K CA -0.746 55.806 56.287 0.443 0.000 0.826 500 K CB 1.310 33.940 32.500 0.217 0.000 1.331 500 K HN 0.866 nan 8.250 nan 0.000 0.437 501 W N 2.240 123.489 121.300 -0.085 0.000 2.305 501 W HA -0.281 4.379 4.660 0.000 0.000 0.308 501 W C 0.610 176.930 176.519 -0.332 0.000 1.226 501 W CA 2.015 59.034 57.345 -0.543 0.000 1.253 501 W CB 0.432 29.798 29.460 -0.156 0.000 1.146 501 W HN 0.690 nan 8.180 nan 0.000 0.507 502 E N 0.448 120.526 120.200 -0.204 0.000 2.265 502 E HA -0.190 4.160 4.350 0.000 0.000 0.196 502 E C 1.287 177.733 176.600 -0.256 0.000 0.996 502 E CA 1.460 57.688 56.400 -0.287 0.000 0.832 502 E CB -0.719 28.915 29.700 -0.110 0.000 0.756 502 E HN 0.246 nan 8.360 nan 0.000 0.491 503 D N -0.246 120.062 120.400 -0.153 0.000 2.363 503 D HA 0.021 4.661 4.640 0.000 0.000 0.220 503 D C 0.268 176.549 176.300 -0.031 0.000 0.994 503 D CA 0.400 54.384 54.000 -0.027 0.000 0.890 503 D CB 0.192 41.073 40.800 0.135 0.000 0.906 503 D HN 0.238 nan 8.370 nan 0.000 0.530 504 I N 0.833 121.222 120.570 -0.303 0.000 2.437 504 I HA 0.198 4.368 4.170 0.000 0.000 0.298 504 I C 0.336 176.154 176.117 -0.498 0.000 0.984 504 I CA -0.492 60.567 61.300 -0.403 0.000 1.214 504 I CB 1.680 39.321 38.000 -0.598 0.000 1.365 504 I HN -0.360 nan 8.210 nan 0.000 0.469 505 E N 6.056 126.013 120.200 -0.406 0.000 2.185 505 E HA 0.383 4.733 4.350 0.000 0.000 0.261 505 E C -1.123 175.264 176.600 -0.356 0.000 0.879 505 E CA -0.580 55.611 56.400 -0.348 0.000 0.756 505 E CB 2.412 31.968 29.700 -0.239 0.000 1.152 505 E HN 0.449 nan 8.360 nan 0.000 0.416 506 L N 5.928 126.956 121.223 -0.325 0.000 2.314 506 L HA 0.355 4.695 4.340 0.000 0.000 0.275 506 L C -0.958 175.797 176.870 -0.192 0.000 1.068 506 L CA -0.660 54.007 54.840 -0.288 0.000 0.894 506 L CB 0.236 42.142 42.059 -0.255 0.000 1.275 506 L HN 0.475 nan 8.230 nan 0.000 0.432 507 I N 3.463 123.932 120.570 -0.169 0.000 2.352 507 I HA 0.312 4.482 4.170 0.000 0.000 0.290 507 I C 1.213 177.276 176.117 -0.089 0.000 1.036 507 I CA 0.196 61.430 61.300 -0.110 0.000 1.336 507 I CB 1.205 39.160 38.000 -0.076 0.000 1.407 507 I HN 0.689 nan 8.210 nan 0.000 0.497 508 G N 4.604 113.316 108.800 -0.146 0.000 2.225 508 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 508 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 508 G C -0.057 174.590 174.900 -0.421 0.000 1.060 508 G CA -0.338 44.617 45.100 -0.242 0.000 0.833 508 G HN 0.668 nan 8.290 nan 0.000 0.498 509 Y N 0.459 120.376 120.300 -0.638 0.000 2.425 509 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 509 Y C -0.122 175.419 175.900 -0.599 0.000 0.976 509 Y CA -1.347 56.502 58.100 -0.417 0.000 1.190 509 Y CB 0.564 38.899 38.460 -0.208 0.000 1.136 509 Y HN 0.182 nan 8.280 nan 0.000 0.517 510 Y N 7.662 127.858 120.300 -0.174 0.000 2.747 510 Y HA 0.302 4.852 4.550 0.000 0.000 0.362 510 Y C -2.266 173.412 175.900 -0.369 0.000 1.026 510 Y CA -2.924 55.023 58.100 -0.256 0.000 1.135 510 Y CB -0.117 38.271 38.460 -0.120 0.000 1.175 510 Y HN 0.525 nan 8.280 nan 0.000 0.643 511 P HA 0.094 nan 4.420 nan 0.000 0.277 511 P C -0.615 176.592 177.300 -0.156 0.000 1.271 511 P CA -0.199 62.703 63.100 -0.330 0.000 0.795 511 P CB 1.377 32.745 31.700 -0.553 0.000 1.101 512 Y N -0.020 120.230 120.300 -0.083 0.000 2.298 512 Y HA 0.223 4.773 4.550 0.000 0.000 0.329 512 Y C -1.199 174.681 175.900 -0.033 0.000 1.293 512 Y CA -1.879 56.198 58.100 -0.038 0.000 1.388 512 Y CB -0.690 37.759 38.460 -0.018 0.000 1.309 512 Y HN 0.311 nan 8.280 nan 0.000 0.544 513 P HA -0.085 nan 4.420 nan 0.000 0.265 513 P C -0.069 177.282 177.300 0.086 0.000 1.187 513 P CA 0.022 63.172 63.100 0.083 0.000 0.766 513 P CB 0.425 32.171 31.700 0.077 0.000 0.820 514 T N 1.862 116.454 114.554 0.065 0.000 2.906 514 T HA 0.184 4.534 4.350 0.000 0.000 0.320 514 T C 0.164 174.896 174.700 0.053 0.000 1.088 514 T CA -0.143 61.995 62.100 0.064 0.000 1.120 514 T CB -0.353 68.552 68.868 0.061 0.000 1.000 514 T HN 0.239 nan 8.240 nan 0.000 0.550 515 I N 3.592 124.189 120.570 0.044 0.000 2.411 515 I HA 0.315 4.485 4.170 0.000 0.000 0.284 515 I C 0.372 176.494 176.117 0.009 0.000 1.012 515 I CA -1.120 60.196 61.300 0.026 0.000 1.119 515 I CB 1.669 39.679 38.000 0.018 0.000 1.261 515 I HN 0.501 nan 8.210 nan 0.000 0.448 516 K N 7.566 127.973 120.400 0.011 0.000 2.412 516 K HA 0.439 4.759 4.320 0.000 0.000 0.281 516 K C -0.772 175.816 176.600 -0.021 0.000 1.027 516 K CA 0.418 56.706 56.287 0.002 0.000 0.989 516 K CB 0.696 33.204 32.500 0.014 0.000 0.935 516 K HN 0.612 nan 8.250 nan 0.000 0.475 517 M N 2.730 122.299 119.600 -0.051 0.000 2.322 517 M HA 0.203 4.683 4.480 0.000 0.000 0.286 517 M C -1.130 175.164 176.300 -0.010 0.000 1.111 517 M CA -0.815 54.428 55.300 -0.096 0.000 0.941 517 M CB 2.328 34.672 32.600 -0.427 0.000 1.671 517 M HN 0.311 nan 8.290 nan 0.000 0.470 518 D N 3.626 124.098 120.400 0.121 0.000 2.225 518 D HA 0.352 4.992 4.640 0.000 0.000 0.248 518 D C -0.478 175.865 176.300 0.072 0.000 1.096 518 D CA -0.255 53.787 54.000 0.069 0.000 0.863 518 D CB 1.801 42.620 40.800 0.032 0.000 1.156 518 D HN 0.597 nan 8.370 nan 0.000 0.450 519 M N 1.541 121.104 119.600 -0.062 0.000 2.238 519 M HA 0.334 4.814 4.480 0.000 0.000 0.347 519 M C -0.602 175.547 176.300 -0.251 0.000 1.173 519 M CA -0.206 54.989 55.300 -0.175 0.000 1.147 519 M CB 0.721 33.197 32.600 -0.207 0.000 1.547 519 M HN 0.383 nan 8.290 nan 0.000 0.455 520 A N 5.343 127.910 122.820 -0.421 0.000 2.260 520 A HA 0.577 4.897 4.320 0.000 0.000 0.308 520 A C -0.290 177.137 177.584 -0.262 0.000 1.254 520 A CA -0.815 50.996 52.037 -0.378 0.000 0.874 520 A CB 0.274 18.901 19.000 -0.623 0.000 1.153 520 A HN 0.756 nan 8.150 nan 0.000 0.527 521 V N 0.000 119.804 119.914 -0.184 0.000 2.409 521 V HA 0.000 4.120 4.120 0.000 0.000 0.244 521 V CA 0.000 62.178 62.300 -0.203 0.000 1.235 521 V CB 0.000 31.722 31.823 -0.169 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556