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 1v3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDTSVSNKQ NFSTDVIYQI FTDRFSDGNP ANNPTGAAFD GScTNLRLYc DATA SEQUENCE GGDWQGIINK INDGYLTGMG ITAIWISQPV ENIYSVINYS GVNNTAYHGY DATA SEQUENCE WARDFKKTNP AYGTMQDFKN LIDTAHAHNI KVIIDFAPNH TSPASSDDPS DATA SEQUENCE FAENGRLYDN GNLLGGYTND TQNLFHHYGG TDFSTIENGI YKNLYDLADL DATA SEQUENCE NHNNSSVDVY LKDAIKMWLD LGVDGIRVDA VKHMPFGWQK SFMATINNYK DATA SEQUENCE PVFTFGEWFL GVNEISPEYH QFANESGMSL LDYRFAQKAR QVFRDNTDNM DATA SEQUENCE YGLKAMLEGS EVDYAQVNDQ VTFIDNHDME RFHTSNGDRR KLEQALAFTL DATA SEQUENCE TSRGVPAIYY GSEQYMSGGN DPDNRARLPS FSTTTTAYQV IQKLAPLRKS DATA SEQUENCE NPAIAYGSTH ERWINNDVII YERKFGNNVA VVAINRNMNT PASITGLVTS DATA SEQUENCE LPRGSYNDVL GGILNGNTLT VGAGGAASNF TLAPGGTAVW QYTTDATTPI DATA SEQUENCE IGNVGPMMAK PGVTITIDGR GFGSGKGTVY FGTTAVTGAD IVAWEDTQIQ DATA SEQUENCE VKIPAVPGGI YDIRVANAAG AASNIYDNFE VLTGDQVTVR FVINNATTAL DATA SEQUENCE GQNVFLTGNV SELGNWDPNN AIGPMYNQVV YQYPTWYYDV SVPAGQTIEF DATA SEQUENCE KFLKKQGSTV TWEGGANRTF TTPTSGTATV NVNWQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 P HA 0.225 nan 4.420 nan 0.000 0.276 2 P C -0.044 177.229 177.300 -0.045 0.000 1.252 2 P CA 0.186 63.267 63.100 -0.033 0.000 0.802 2 P CB 0.694 32.374 31.700 -0.034 0.000 1.035 3 D N 0.233 120.614 120.400 -0.032 0.000 2.228 3 D HA -0.166 4.467 4.640 -0.013 0.000 0.203 3 D C 1.124 177.385 176.300 -0.065 0.000 0.988 3 D CA 2.044 56.029 54.000 -0.026 0.000 0.864 3 D CB -1.318 39.504 40.800 0.037 0.000 0.928 3 D HN 0.455 nan 8.370 nan 0.000 0.469 4 T N -2.760 111.746 114.554 -0.081 0.000 3.100 4 T HA 0.056 4.398 4.350 -0.013 0.000 0.253 4 T C 1.087 175.707 174.700 -0.133 0.000 1.118 4 T CA -0.044 61.985 62.100 -0.118 0.000 1.058 4 T CB -0.146 68.659 68.868 -0.105 0.000 0.953 4 T HN 0.138 nan 8.240 nan 0.000 0.515 5 S N 0.627 116.257 115.700 -0.117 0.000 2.563 5 S HA 0.120 4.582 4.470 -0.013 0.000 0.284 5 S C 1.442 175.943 174.600 -0.166 0.000 1.331 5 S CA -0.328 57.800 58.200 -0.121 0.000 1.047 5 S CB 1.058 64.199 63.200 -0.099 0.000 0.859 5 S HN 0.233 nan 8.310 nan 0.000 0.514 6 V N 4.500 124.314 119.914 -0.168 0.000 2.867 6 V HA -0.071 4.042 4.120 -0.013 0.000 0.260 6 V C 2.110 178.053 176.094 -0.251 0.000 1.099 6 V CA 2.394 64.565 62.300 -0.215 0.000 1.122 6 V CB -0.801 30.916 31.823 -0.176 0.000 0.708 6 V HN 1.021 nan 8.190 nan 0.000 0.490 7 S N 0.040 115.621 115.700 -0.198 0.000 2.607 7 S HA 0.012 4.474 4.470 -0.013 0.000 0.224 7 S C 1.046 175.562 174.600 -0.139 0.000 0.969 7 S CA 0.348 58.441 58.200 -0.178 0.000 0.927 7 S CB -0.655 62.468 63.200 -0.128 0.000 0.772 7 S HN 0.635 nan 8.310 nan 0.000 0.533 8 N N 2.293 120.901 118.700 -0.153 0.000 2.448 8 N HA 0.200 4.932 4.740 -0.013 0.000 0.250 8 N C 0.299 175.746 175.510 -0.104 0.000 1.136 8 N CA -0.080 52.901 53.050 -0.116 0.000 0.953 8 N CB 0.516 38.926 38.487 -0.130 0.000 1.251 8 N HN 0.369 nan 8.380 nan 0.000 0.502 9 K N 1.912 122.311 120.400 -0.001 0.000 2.400 9 K HA 0.019 4.331 4.320 -0.013 0.000 0.194 9 K C 0.905 177.678 176.600 0.288 0.000 1.033 9 K CA 0.551 56.929 56.287 0.152 0.000 1.021 9 K CB 0.499 33.078 32.500 0.131 0.000 0.808 9 K HN 0.424 nan 8.250 nan 0.000 0.505 10 Q N 0.213 120.118 119.800 0.175 0.000 2.250 10 Q HA 0.089 4.421 4.340 -0.013 0.000 0.200 10 Q C -0.086 176.066 176.000 0.253 0.000 0.941 10 Q CA 0.764 56.693 55.803 0.210 0.000 0.872 10 Q CB 0.421 29.228 28.738 0.114 0.000 0.965 10 Q HN 0.124 nan 8.270 nan 0.000 0.480 11 N N -0.770 118.018 118.700 0.147 0.000 2.258 11 N HA 0.259 4.991 4.740 -0.013 0.000 0.299 11 N C -1.082 174.406 175.510 -0.037 0.000 1.047 11 N CA -0.335 52.741 53.050 0.044 0.000 0.814 11 N CB 1.280 39.779 38.487 0.019 0.000 1.413 11 N HN -0.031 nan 8.380 nan 0.000 0.478 12 F N 0.242 119.817 119.950 -0.625 0.000 2.724 12 F HA 0.208 4.727 4.527 -0.014 0.000 0.310 12 F C 1.742 177.280 175.800 -0.437 0.000 1.107 12 F CA -0.224 57.417 58.000 -0.599 0.000 1.218 12 F CB 0.243 38.665 39.000 -0.964 0.000 1.042 12 F HN 0.325 nan 8.300 nan 0.000 0.540 13 S N -0.694 114.895 115.700 -0.184 0.000 2.419 13 S HA -0.181 4.282 4.470 -0.013 0.000 0.233 13 S C 2.137 176.558 174.600 -0.298 0.000 1.016 13 S CA 1.839 59.912 58.200 -0.211 0.000 0.974 13 S CB -0.630 62.479 63.200 -0.151 0.000 0.786 13 S HN 0.535 nan 8.310 nan 0.000 0.492 14 T N -0.460 113.910 114.554 -0.307 0.000 3.148 14 T HA 0.115 4.457 4.350 -0.013 0.000 0.253 14 T C 0.115 174.672 174.700 -0.238 0.000 1.134 14 T CA -0.041 61.869 62.100 -0.315 0.000 1.051 14 T CB -0.094 68.601 68.868 -0.288 0.000 0.959 14 T HN 0.112 nan 8.240 nan 0.000 0.525 15 D N 0.702 120.977 120.400 -0.209 0.000 2.384 15 D HA 0.554 5.186 4.640 -0.013 0.000 0.250 15 D C -0.860 175.393 176.300 -0.079 0.000 1.029 15 D CA -0.486 53.422 54.000 -0.153 0.000 0.990 15 D CB 2.505 43.200 40.800 -0.175 0.000 1.175 15 D HN 0.018 nan 8.370 nan 0.000 0.532 16 V N 1.800 121.696 119.914 -0.029 0.000 2.483 16 V HA 0.351 4.464 4.120 -0.013 0.000 0.297 16 V C 0.116 176.274 176.094 0.107 0.000 1.027 16 V CA -0.678 61.632 62.300 0.017 0.000 0.855 16 V CB 1.650 33.464 31.823 -0.014 0.000 0.995 16 V HN 0.362 nan 8.190 nan 0.000 0.424 17 I N 4.335 125.014 120.570 0.181 0.000 2.440 17 I HA 0.391 4.554 4.170 -0.013 0.000 0.294 17 I C -0.918 175.400 176.117 0.334 0.000 0.995 17 I CA -0.592 60.887 61.300 0.297 0.000 1.306 17 I CB 1.224 39.443 38.000 0.366 0.000 1.407 17 I HN 0.627 nan 8.210 nan 0.000 0.501 18 Y N 5.620 126.035 120.300 0.192 0.000 2.345 18 Y HA 0.266 4.805 4.550 -0.019 0.000 0.331 18 Y C -0.129 175.860 175.900 0.148 0.000 0.959 18 Y CA -0.570 57.612 58.100 0.137 0.000 1.204 18 Y CB 1.076 39.573 38.460 0.061 0.000 1.135 18 Y HN 0.497 nan 8.280 nan 0.000 0.477 19 Q N 7.114 126.851 119.800 -0.105 0.000 2.294 19 Q HA 0.450 4.783 4.340 -0.013 0.000 0.257 19 Q C -1.379 174.441 176.000 -0.300 0.000 0.955 19 Q CA -0.302 55.354 55.803 -0.245 0.000 0.936 19 Q CB 0.635 29.134 28.738 -0.397 0.000 1.188 19 Q HN 0.768 nan 8.270 nan 0.000 0.420 20 I N 3.742 124.127 120.570 -0.309 0.000 2.433 20 I HA 0.263 4.425 4.170 -0.013 0.000 0.292 20 I C -0.819 175.110 176.117 -0.313 0.000 1.001 20 I CA -0.854 60.213 61.300 -0.390 0.000 1.119 20 I CB 1.198 38.945 38.000 -0.421 0.000 1.289 20 I HN 0.565 nan 8.210 nan 0.000 0.438 21 F N 4.704 124.252 119.950 -0.670 0.000 2.368 21 F HA 0.182 4.705 4.527 -0.008 0.000 0.362 21 F C 1.724 177.294 175.800 -0.384 0.000 1.137 21 F CA -0.075 57.670 58.000 -0.424 0.000 1.161 21 F CB 0.902 39.725 39.000 -0.296 0.000 1.265 21 F HN 0.518 nan 8.300 nan 0.000 0.530 22 T N 1.372 115.726 114.554 -0.334 0.000 2.685 22 T HA -0.315 4.028 4.350 -0.013 0.000 0.268 22 T C 1.693 176.324 174.700 -0.115 0.000 1.034 22 T CA 2.168 64.088 62.100 -0.301 0.000 1.149 22 T CB -0.216 68.212 68.868 -0.734 0.000 0.860 22 T HN 0.591 nan 8.240 nan 0.000 0.449 23 D N 0.169 120.562 120.400 -0.012 0.000 2.264 23 D HA -0.063 4.570 4.640 -0.013 0.000 0.208 23 D C 1.902 178.289 176.300 0.145 0.000 0.966 23 D CA 0.641 54.750 54.000 0.182 0.000 0.864 23 D CB 0.177 41.160 40.800 0.306 0.000 0.933 23 D HN 0.071 nan 8.370 nan 0.000 0.499 24 R N -0.725 119.832 120.500 0.095 0.000 2.432 24 R HA 0.137 4.469 4.340 -0.013 0.000 0.260 24 R C 0.575 176.946 176.300 0.117 0.000 0.935 24 R CA -0.142 56.002 56.100 0.073 0.000 1.080 24 R CB -0.249 30.090 30.300 0.064 0.000 1.155 24 R HN 0.274 nan 8.270 nan 0.000 0.531 25 F N 0.088 120.007 119.950 -0.051 0.000 2.403 25 F HA 0.336 4.853 4.527 -0.016 0.000 0.263 25 F C 0.180 176.100 175.800 0.200 0.000 1.020 25 F CA 0.106 58.144 58.000 0.062 0.000 1.091 25 F CB 0.298 39.313 39.000 0.024 0.000 1.141 25 F HN -0.229 nan 8.300 nan 0.000 0.633 26 S N 0.300 116.082 115.700 0.138 0.000 2.668 26 S HA 0.222 4.685 4.470 -0.013 0.000 0.277 26 S C -1.707 172.942 174.600 0.081 0.000 1.170 26 S CA -0.752 57.456 58.200 0.013 0.000 0.994 26 S CB 0.625 63.697 63.200 -0.212 0.000 1.051 26 S HN 0.277 nan 8.310 nan 0.000 0.484 27 D N 3.771 124.218 120.400 0.078 0.000 2.398 27 D HA 0.294 4.927 4.640 -0.013 0.000 0.250 27 D C 1.289 177.622 176.300 0.054 0.000 1.287 27 D CA 0.190 54.245 54.000 0.091 0.000 0.992 27 D CB 0.356 41.225 40.800 0.116 0.000 1.071 27 D HN 0.706 nan 8.370 nan 0.000 0.514 28 G N 3.367 112.200 108.800 0.055 0.000 2.623 28 G HA2 -0.122 3.830 3.960 -0.013 0.000 0.214 28 G HA3 -0.122 3.830 3.960 -0.013 0.000 0.214 28 G C 0.684 175.606 174.900 0.038 0.000 1.138 28 G CA -0.300 44.822 45.100 0.036 0.000 0.794 28 G HN 0.564 nan 8.290 nan 0.000 0.535 29 N N -0.426 118.300 118.700 0.043 0.000 2.558 29 N HA 0.279 5.011 4.740 -0.013 0.000 0.285 29 N C -2.400 173.117 175.510 0.012 0.000 1.112 29 N CA -1.522 51.545 53.050 0.027 0.000 0.857 29 N CB 2.481 40.988 38.487 0.034 0.000 1.376 29 N HN -0.245 nan 8.380 nan 0.000 0.526 30 P HA 0.012 nan 4.420 nan 0.000 0.221 30 P C 0.997 178.249 177.300 -0.080 0.000 1.150 30 P CA 0.663 63.748 63.100 -0.025 0.000 0.800 30 P CB 0.276 31.972 31.700 -0.007 0.000 0.787 31 A N 0.970 123.754 122.820 -0.061 0.000 2.070 31 A HA -0.185 4.128 4.320 -0.013 0.000 0.220 31 A C 1.671 179.194 177.584 -0.101 0.000 1.159 31 A CA 1.761 53.752 52.037 -0.078 0.000 0.656 31 A CB -1.413 17.558 19.000 -0.047 0.000 0.800 31 A HN 0.309 nan 8.150 nan 0.000 0.453 32 N N -0.287 118.357 118.700 -0.094 0.000 2.322 32 N HA 0.022 4.754 4.740 -0.013 0.000 0.194 32 N C -0.579 174.822 175.510 -0.181 0.000 1.126 32 N CA -0.252 52.729 53.050 -0.116 0.000 0.845 32 N CB -0.579 37.859 38.487 -0.081 0.000 0.976 32 N HN 0.175 nan 8.380 nan 0.000 0.475 33 N N 2.163 120.721 118.700 -0.236 0.000 2.497 33 N HA 0.241 4.973 4.740 -0.013 0.000 0.268 33 N C -2.288 172.942 175.510 -0.466 0.000 1.171 33 N CA -1.249 51.578 53.050 -0.371 0.000 0.948 33 N CB 0.267 38.380 38.487 -0.624 0.000 1.069 33 N HN 0.168 nan 8.380 nan 0.000 0.460 34 P HA -0.012 nan 4.420 nan 0.000 0.269 34 P C -0.162 176.946 177.300 -0.320 0.000 1.205 34 P CA 0.208 63.115 63.100 -0.322 0.000 0.780 34 P CB 0.448 31.949 31.700 -0.331 0.000 0.858 35 T N -2.128 112.334 114.554 -0.154 0.000 2.907 35 T HA 0.681 5.024 4.350 -0.013 0.000 0.290 35 T C 0.531 175.249 174.700 0.031 0.000 1.066 35 T CA -0.101 61.934 62.100 -0.108 0.000 1.012 35 T CB 1.532 70.327 68.868 -0.123 0.000 1.184 35 T HN 0.733 nan 8.240 nan 0.000 0.522 36 G N 1.117 109.956 108.800 0.064 0.000 2.556 36 G HA2 -0.047 3.905 3.960 -0.013 0.000 0.283 36 G HA3 -0.047 3.905 3.960 -0.013 0.000 0.283 36 G C 1.164 176.135 174.900 0.118 0.000 1.177 36 G CA 0.702 45.848 45.100 0.076 0.000 0.978 36 G HN 1.850 nan 8.290 nan 0.000 0.554 37 A N -0.102 122.772 122.820 0.090 0.000 2.168 37 A HA 0.494 4.806 4.320 -0.013 0.000 0.215 37 A C 2.632 180.295 177.584 0.132 0.000 1.152 37 A CA 2.377 54.471 52.037 0.096 0.000 0.716 37 A CB -0.600 18.442 19.000 0.069 0.000 0.794 37 A HN 2.196 nan 8.150 nan 0.000 0.465 38 A N -1.868 121.053 122.820 0.168 0.000 2.218 38 A HA 0.458 4.770 4.320 -0.013 0.000 0.209 38 A C 0.320 178.107 177.584 0.339 0.000 1.168 38 A CA 0.165 52.345 52.037 0.239 0.000 0.804 38 A CB -0.217 18.913 19.000 0.217 0.000 0.834 38 A HN 0.507 nan 8.150 nan 0.000 0.482 39 F N -0.343 119.663 119.950 0.094 0.000 2.540 39 F HA 0.587 5.108 4.527 -0.010 0.000 0.317 39 F C -1.599 174.235 175.800 0.057 0.000 1.104 39 F CA -1.522 56.530 58.000 0.088 0.000 0.913 39 F CB 1.867 40.892 39.000 0.042 0.000 1.170 39 F HN -0.027 nan 8.300 nan 0.000 0.450 40 D N 3.306 123.305 120.400 -0.667 0.000 2.402 40 D HA 0.292 4.924 4.640 -0.013 0.000 0.252 40 D C 0.812 176.557 176.300 -0.926 0.000 1.294 40 D CA -0.115 53.530 54.000 -0.592 0.000 0.948 40 D CB 1.408 42.044 40.800 -0.274 0.000 1.202 40 D HN 0.707 nan 8.370 nan 0.000 0.561 41 G N 1.661 109.862 108.800 -0.997 0.000 2.448 41 G HA2 -0.206 3.747 3.960 -0.013 0.000 0.219 41 G HA3 -0.206 3.747 3.960 -0.013 0.000 0.219 41 G C 1.287 176.045 174.900 -0.237 0.000 1.127 41 G CA 1.041 45.802 45.100 -0.565 0.000 0.766 41 G HN 0.519 nan 8.290 nan 0.000 0.552 42 S N -1.517 114.070 115.700 -0.189 0.000 2.527 42 S HA -0.001 4.462 4.470 -0.013 0.000 0.222 42 S C 1.326 175.855 174.600 -0.118 0.000 0.985 42 S CA 0.487 58.621 58.200 -0.110 0.000 0.921 42 S CB -0.602 62.552 63.200 -0.078 0.000 0.772 42 S HN 0.789 nan 8.310 nan 0.000 0.529 43 c N 1.781 120.277 118.600 -0.174 0.000 4.235 43 c HA -0.192 4.371 4.570 -0.013 0.000 0.301 43 c C 1.562 175.584 174.090 -0.113 0.000 1.409 43 c CA 0.997 57.233 56.329 -0.155 0.000 2.024 43 c CB -2.869 39.570 42.510 -0.118 0.000 1.286 43 c HN 0.778 nan 8.230 nan 0.000 0.746 44 T N -0.310 114.181 114.554 -0.105 0.000 2.937 44 T HA -0.035 4.307 4.350 -0.013 0.000 0.260 44 T C 0.786 175.441 174.700 -0.075 0.000 1.051 44 T CA 1.328 63.383 62.100 -0.075 0.000 1.141 44 T CB -0.179 68.653 68.868 -0.061 0.000 0.879 44 T HN 0.737 nan 8.240 nan 0.000 0.459 45 N N 1.875 120.521 118.700 -0.090 0.000 2.437 45 N HA 0.172 4.905 4.740 -0.013 0.000 0.243 45 N C 0.295 175.726 175.510 -0.131 0.000 1.041 45 N CA -0.199 52.803 53.050 -0.079 0.000 0.940 45 N CB 0.545 38.998 38.487 -0.057 0.000 1.133 45 N HN 0.228 nan 8.380 nan 0.000 0.506 46 L N 3.008 124.152 121.223 -0.131 0.000 2.675 46 L HA 0.130 4.463 4.340 -0.013 0.000 0.239 46 L C 1.594 178.259 176.870 -0.342 0.000 1.151 46 L CA 0.317 55.026 54.840 -0.219 0.000 0.905 46 L CB 0.003 41.980 42.059 -0.137 0.000 1.057 46 L HN 0.398 nan 8.230 nan 0.000 0.435 47 R N -0.926 119.449 120.500 -0.207 0.000 2.437 47 R HA 0.312 4.645 4.340 -0.013 0.000 0.257 47 R C 0.180 176.428 176.300 -0.086 0.000 0.927 47 R CA -0.123 55.910 56.100 -0.111 0.000 1.078 47 R CB 0.631 30.980 30.300 0.082 0.000 1.161 47 R HN 0.227 nan 8.270 nan 0.000 0.529 48 L N -0.484 120.646 121.223 -0.153 0.000 2.376 48 L HA 0.384 4.717 4.340 -0.013 0.000 0.267 48 L C -0.222 176.586 176.870 -0.102 0.000 1.035 48 L CA -1.187 53.630 54.840 -0.039 0.000 0.800 48 L CB 0.411 42.468 42.059 -0.004 0.000 1.290 48 L HN -0.100 nan 8.230 nan 0.000 0.462 49 Y N -0.952 119.364 120.300 0.026 0.000 2.425 49 Y HA 0.002 4.544 4.550 -0.012 0.000 0.331 49 Y C 0.828 176.697 175.900 -0.052 0.000 1.157 49 Y CA -0.013 58.138 58.100 0.085 0.000 1.372 49 Y CB 0.854 39.447 38.460 0.221 0.000 1.253 49 Y HN 0.510 nan 8.280 nan 0.000 0.536 50 c N 0.597 119.271 118.600 0.122 0.000 3.019 50 c HA 0.372 4.935 4.570 -0.013 0.000 0.295 50 c C 1.667 175.864 174.090 0.178 0.000 1.256 50 c CA 0.380 56.667 56.329 -0.071 0.000 1.706 50 c CB -0.241 42.227 42.510 -0.071 0.000 2.153 50 c HN 1.205 nan 8.230 nan 0.000 0.618 51 G N 0.315 109.355 108.800 0.400 0.000 2.255 51 G HA2 -0.021 3.931 3.960 -0.013 0.000 0.196 51 G HA3 -0.021 3.931 3.960 -0.013 0.000 0.196 51 G C 0.389 175.436 174.900 0.244 0.000 0.998 51 G CA -0.127 45.217 45.100 0.407 0.000 0.656 51 G HN 0.751 nan 8.290 nan 0.000 0.490 52 G N 0.875 109.806 108.800 0.219 0.000 2.380 52 G HA2 0.534 4.486 3.960 -0.013 0.000 0.242 52 G HA3 0.534 4.486 3.960 -0.013 0.000 0.242 52 G C -0.028 174.960 174.900 0.146 0.000 1.298 52 G CA 1.143 46.346 45.100 0.171 0.000 0.878 52 G HN 1.009 nan 8.290 nan 0.000 0.542 53 D N -0.399 120.069 120.400 0.112 0.000 2.759 53 D HA 0.235 4.867 4.640 -0.013 0.000 0.321 53 D C 0.404 176.788 176.300 0.140 0.000 1.267 53 D CA -0.877 53.144 54.000 0.036 0.000 0.933 53 D CB 0.244 41.070 40.800 0.044 0.000 1.431 53 D HN 0.303 nan 8.370 nan 0.000 0.504 54 W N -0.552 120.820 121.300 0.121 0.000 2.436 54 W HA 0.024 4.676 4.660 -0.014 0.000 0.284 54 W C 2.033 178.600 176.519 0.081 0.000 1.225 54 W CA 0.718 58.119 57.345 0.093 0.000 1.271 54 W CB -0.887 28.653 29.460 0.132 0.000 1.114 54 W HN 0.528 nan 8.180 nan 0.000 0.559 55 Q N 0.477 120.443 119.800 0.278 0.000 2.124 55 Q HA -0.075 4.258 4.340 -0.013 0.000 0.202 55 Q C 2.371 178.450 176.000 0.132 0.000 0.977 55 Q CA 2.365 58.271 55.803 0.171 0.000 0.850 55 Q CB -0.969 27.843 28.738 0.122 0.000 0.901 55 Q HN 0.165 nan 8.270 nan 0.000 0.429 56 G N 0.287 109.173 108.800 0.144 0.000 2.418 56 G HA2 -0.193 3.759 3.960 -0.013 0.000 0.217 56 G HA3 -0.193 3.759 3.960 -0.013 0.000 0.217 56 G C 1.428 176.434 174.900 0.177 0.000 1.158 56 G CA 0.918 46.083 45.100 0.108 0.000 0.771 56 G HN 0.426 nan 8.290 nan 0.000 0.545 57 I N 0.458 121.206 120.570 0.297 0.000 2.252 57 I HA -0.099 4.063 4.170 -0.013 0.000 0.245 57 I C 2.628 178.852 176.117 0.178 0.000 1.102 57 I CA 0.676 62.178 61.300 0.336 0.000 1.385 57 I CB -0.221 37.930 38.000 0.250 0.000 1.064 57 I HN 0.133 nan 8.210 nan 0.000 0.414 58 I N 1.077 121.720 120.570 0.121 0.000 2.208 58 I HA -0.311 3.851 4.170 -0.013 0.000 0.245 58 I C 2.198 178.328 176.117 0.021 0.000 1.097 58 I CA 1.362 62.696 61.300 0.056 0.000 1.363 58 I CB -0.558 37.480 38.000 0.064 0.000 1.051 58 I HN 0.305 nan 8.210 nan 0.000 0.413 59 N N 0.920 119.629 118.700 0.015 0.000 2.149 59 N HA -0.157 4.575 4.740 -0.013 0.000 0.188 59 N C 1.671 177.136 175.510 -0.074 0.000 1.019 59 N CA 1.128 54.153 53.050 -0.041 0.000 0.857 59 N CB -0.243 38.200 38.487 -0.073 0.000 0.997 59 N HN 0.266 nan 8.380 nan 0.000 0.426 60 K N 0.543 120.917 120.400 -0.043 0.000 2.366 60 K HA 0.134 4.447 4.320 -0.013 0.000 0.198 60 K C 1.906 178.540 176.600 0.057 0.000 1.044 60 K CA 0.166 56.445 56.287 -0.013 0.000 0.973 60 K CB 0.086 32.644 32.500 0.097 0.000 0.767 60 K HN 0.308 nan 8.250 nan 0.000 0.475 61 I N 0.563 121.129 120.570 -0.006 0.000 2.400 61 I HA -0.187 3.975 4.170 -0.013 0.000 0.248 61 I C 1.498 177.452 176.117 -0.272 0.000 1.109 61 I CA 0.911 62.133 61.300 -0.129 0.000 1.425 61 I CB -0.140 37.768 38.000 -0.155 0.000 1.094 61 I HN 0.180 nan 8.210 nan 0.000 0.425 62 N N 0.796 119.374 118.700 -0.203 0.000 2.270 62 N HA -0.176 4.556 4.740 -0.013 0.000 0.181 62 N C 0.941 176.401 175.510 -0.085 0.000 1.016 62 N CA 1.187 54.136 53.050 -0.168 0.000 0.870 62 N CB 0.037 38.489 38.487 -0.059 0.000 0.979 62 N HN 0.421 nan 8.380 nan 0.000 0.431 63 D N -0.905 119.456 120.400 -0.065 0.000 2.340 63 D HA 0.113 4.745 4.640 -0.013 0.000 0.220 63 D C 1.183 177.482 176.300 -0.001 0.000 1.039 63 D CA 0.366 54.344 54.000 -0.036 0.000 0.866 63 D CB -0.037 40.724 40.800 -0.065 0.000 0.913 63 D HN 0.194 nan 8.370 nan 0.000 0.523 64 G N -0.357 108.442 108.800 -0.001 0.000 2.175 64 G HA2 -0.417 3.535 3.960 -0.013 0.000 0.244 64 G HA3 -0.417 3.535 3.960 -0.013 0.000 0.244 64 G C 0.634 175.586 174.900 0.086 0.000 0.982 64 G CA 0.282 45.397 45.100 0.026 0.000 0.641 64 G HN 0.352 nan 8.290 nan 0.000 0.527 65 Y N 0.872 121.177 120.300 0.008 0.000 2.145 65 Y HA 0.176 4.714 4.550 -0.020 0.000 0.286 65 Y C 2.602 178.575 175.900 0.122 0.000 1.145 65 Y CA 2.398 60.561 58.100 0.105 0.000 1.148 65 Y CB -0.254 38.245 38.460 0.066 0.000 0.981 65 Y HN 0.287 nan 8.280 nan 0.000 0.507 66 L N -0.877 120.356 121.223 0.017 0.000 2.162 66 L HA -0.112 4.220 4.340 -0.013 0.000 0.205 66 L C 2.480 179.247 176.870 -0.172 0.000 1.086 66 L CA 1.497 56.238 54.840 -0.164 0.000 0.778 66 L CB -0.831 41.193 42.059 -0.059 0.000 0.928 66 L HN 0.312 nan 8.230 nan 0.000 0.446 67 T N -3.224 111.276 114.554 -0.090 0.000 2.904 67 T HA -0.065 4.277 4.350 -0.013 0.000 0.267 67 T C 1.966 176.626 174.700 -0.067 0.000 1.059 67 T CA 0.874 62.933 62.100 -0.068 0.000 1.137 67 T CB -0.803 68.049 68.868 -0.027 0.000 0.879 67 T HN 0.351 nan 8.240 nan 0.000 0.467 68 G N 0.897 109.678 108.800 -0.033 0.000 2.462 68 G HA2 -0.126 3.827 3.960 -0.013 0.000 0.220 68 G HA3 -0.126 3.827 3.960 -0.013 0.000 0.220 68 G C 1.491 176.367 174.900 -0.039 0.000 1.121 68 G CA 0.653 45.776 45.100 0.038 0.000 0.758 68 G HN 0.500 nan 8.290 nan 0.000 0.559 69 M N 0.207 119.620 119.600 -0.311 0.000 2.562 69 M HA 0.191 4.663 4.480 -0.013 0.000 0.257 69 M C 1.788 177.875 176.300 -0.354 0.000 1.099 69 M CA 0.952 55.852 55.300 -0.667 0.000 1.099 69 M CB 0.200 32.265 32.600 -0.892 0.000 1.427 69 M HN 0.369 nan 8.290 nan 0.000 0.489 70 G N 1.287 109.961 108.800 -0.210 0.000 2.136 70 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.242 70 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.242 70 G C 0.017 174.839 174.900 -0.130 0.000 0.989 70 G CA -0.268 44.746 45.100 -0.143 0.000 0.682 70 G HN 0.370 nan 8.290 nan 0.000 0.522 71 I N 1.781 122.262 120.570 -0.149 0.000 2.648 71 I HA 0.252 4.415 4.170 -0.013 0.000 0.284 71 I C 1.793 177.880 176.117 -0.049 0.000 1.153 71 I CA 1.388 62.635 61.300 -0.089 0.000 1.426 71 I CB 0.978 38.893 38.000 -0.142 0.000 1.381 71 I HN 0.368 nan 8.210 nan 0.000 0.571 72 T N 1.818 116.359 114.554 -0.020 0.000 3.091 72 T HA 0.642 4.985 4.350 -0.013 0.000 0.277 72 T C 0.151 174.852 174.700 0.002 0.000 0.996 72 T CA -0.148 61.931 62.100 -0.035 0.000 0.897 72 T CB 0.328 69.141 68.868 -0.092 0.000 1.109 72 T HN 0.690 nan 8.240 nan 0.000 0.534 73 A N 1.697 124.574 122.820 0.095 0.000 2.547 73 A HA 0.749 5.061 4.320 -0.013 0.000 0.297 73 A C -0.928 176.813 177.584 0.260 0.000 1.056 73 A CA -1.216 50.940 52.037 0.198 0.000 0.688 73 A CB 1.087 20.286 19.000 0.331 0.000 1.282 73 A HN 0.648 nan 8.150 nan 0.000 0.400 74 I N -1.631 119.096 120.570 0.261 0.000 2.562 74 I HA 0.852 5.015 4.170 -0.013 0.000 0.301 74 I C -0.810 175.528 176.117 0.367 0.000 1.003 74 I CA -0.770 60.694 61.300 0.275 0.000 1.127 74 I CB 1.852 39.945 38.000 0.156 0.000 1.304 74 I HN 0.731 nan 8.210 nan 0.000 0.446 75 W N 8.360 129.752 121.300 0.153 0.000 2.475 75 W HA 0.748 5.404 4.660 -0.008 0.000 0.320 75 W C -1.478 175.077 176.519 0.059 0.000 1.022 75 W CA -1.903 55.527 57.345 0.142 0.000 1.240 75 W CB 0.909 30.498 29.460 0.216 0.000 1.328 75 W HN 0.646 nan 8.180 nan 0.000 0.439 76 I N 2.362 123.091 120.570 0.264 0.000 2.910 76 I HA 0.676 4.839 4.170 -0.013 0.000 0.310 76 I C 0.398 176.507 176.117 -0.013 0.000 1.043 76 I CA -1.048 60.261 61.300 0.016 0.000 1.053 76 I CB 1.726 39.754 38.000 0.047 0.000 1.242 76 I HN 0.176 nan 8.210 nan 0.000 0.452 77 S N 1.674 117.235 115.700 -0.231 0.000 2.566 77 S HA -0.037 4.426 4.470 -0.013 0.000 0.280 77 S C 0.017 174.597 174.600 -0.034 0.000 1.343 77 S CA -0.301 57.722 58.200 -0.296 0.000 1.036 77 S CB 0.243 63.147 63.200 -0.495 0.000 0.866 77 S HN 0.727 nan 8.310 nan 0.000 0.526 78 Q N 3.048 122.831 119.800 -0.027 0.000 2.320 78 Q HA -0.037 4.296 4.340 -0.013 0.000 0.311 78 Q C -1.443 174.614 176.000 0.095 0.000 1.083 78 Q CA -0.896 54.920 55.803 0.021 0.000 1.001 78 Q CB 0.559 29.291 28.738 -0.009 0.000 1.074 78 Q HN 0.359 nan 8.270 nan 0.000 0.379 79 P HA -0.043 nan 4.420 nan 0.000 0.240 79 P C 0.359 177.758 177.300 0.165 0.000 1.190 79 P CA 0.337 63.571 63.100 0.224 0.000 0.781 79 P CB -0.055 31.510 31.700 -0.224 0.000 0.931 80 V N -1.616 118.282 119.914 -0.026 0.000 3.003 80 V HA 0.259 4.371 4.120 -0.013 0.000 0.305 80 V C 0.412 176.476 176.094 -0.051 0.000 1.078 80 V CA -0.982 61.356 62.300 0.064 0.000 1.083 80 V CB 0.343 32.157 31.823 -0.015 0.000 1.039 80 V HN -0.048 nan 8.190 nan 0.000 0.481 81 E N 3.124 123.313 120.200 -0.019 0.000 2.417 81 E HA 0.100 4.443 4.350 -0.013 0.000 0.261 81 E C -0.146 176.324 176.600 -0.216 0.000 1.000 81 E CA 0.093 56.423 56.400 -0.118 0.000 0.919 81 E CB 0.225 29.909 29.700 -0.027 0.000 0.955 81 E HN 0.885 nan 8.360 nan 0.000 0.455 82 N N 3.138 121.639 118.700 -0.331 0.000 2.483 82 N HA 0.298 5.030 4.740 -0.013 0.000 0.285 82 N C 0.094 175.359 175.510 -0.409 0.000 1.210 82 N CA -0.764 52.117 53.050 -0.282 0.000 0.931 82 N CB 1.021 39.360 38.487 -0.246 0.000 1.220 82 N HN 0.467 nan 8.380 nan 0.000 0.542 83 I N -0.995 119.473 120.570 -0.170 0.000 2.892 83 I HA -0.026 4.136 4.170 -0.013 0.000 0.287 83 I C -0.033 175.937 176.117 -0.245 0.000 1.205 83 I CA 0.094 61.311 61.300 -0.138 0.000 1.409 83 I CB 0.229 38.244 38.000 0.024 0.000 1.367 83 I HN 0.602 nan 8.210 nan 0.000 0.597 84 Y N 2.277 122.588 120.300 0.018 0.000 2.462 84 Y HA 0.189 4.731 4.550 -0.012 0.000 0.261 84 Y C 1.448 177.365 175.900 0.028 0.000 1.146 84 Y CA -0.173 57.932 58.100 0.009 0.000 1.283 84 Y CB -0.150 38.284 38.460 -0.044 0.000 1.090 84 Y HN 0.573 nan 8.280 nan 0.000 0.526 85 S N 0.615 116.393 115.700 0.129 0.000 2.568 85 S HA 0.171 4.634 4.470 -0.013 0.000 0.282 85 S C -0.030 174.615 174.600 0.076 0.000 1.338 85 S CA -0.418 57.810 58.200 0.047 0.000 1.045 85 S CB 1.044 64.194 63.200 -0.083 0.000 0.873 85 S HN -0.054 nan 8.310 nan 0.000 0.516 86 V N 4.370 124.314 119.914 0.049 0.000 2.350 86 V HA 0.343 4.455 4.120 -0.013 0.000 0.276 86 V C 0.026 176.115 176.094 -0.009 0.000 1.028 86 V CA -0.410 61.934 62.300 0.075 0.000 0.860 86 V CB 0.544 32.417 31.823 0.084 0.000 0.990 86 V HN 0.695 nan 8.190 nan 0.000 0.453 87 I N 4.208 124.765 120.570 -0.022 0.000 2.385 87 I HA 0.323 4.486 4.170 -0.013 0.000 0.294 87 I C 0.223 176.255 176.117 -0.142 0.000 0.988 87 I CA -0.244 60.938 61.300 -0.196 0.000 1.265 87 I CB 1.287 39.068 38.000 -0.364 0.000 1.388 87 I HN 0.594 nan 8.210 nan 0.000 0.480 88 N N 5.232 123.839 118.700 -0.154 0.000 2.485 88 N HA 0.278 5.011 4.740 -0.013 0.000 0.243 88 N C -1.564 173.899 175.510 -0.079 0.000 0.987 88 N CA -0.351 52.667 53.050 -0.053 0.000 0.940 88 N CB 0.437 38.924 38.487 0.001 0.000 1.122 88 N HN 0.276 nan 8.380 nan 0.000 0.509 89 Y N 3.305 123.681 120.300 0.126 0.000 2.335 89 Y HA 0.318 4.860 4.550 -0.013 0.000 0.339 89 Y C 1.327 177.267 175.900 0.067 0.000 0.987 89 Y CA -0.236 57.924 58.100 0.101 0.000 1.140 89 Y CB 1.229 39.753 38.460 0.105 0.000 1.173 89 Y HN 0.708 nan 8.280 nan 0.000 0.486 90 S N 1.731 117.547 115.700 0.192 0.000 4.157 90 S HA -0.286 4.176 4.470 -0.013 0.000 0.578 90 S C 1.143 175.796 174.600 0.088 0.000 1.867 90 S CA 1.397 59.664 58.200 0.113 0.000 4.249 90 S CB -1.512 61.747 63.200 0.099 0.000 0.208 90 S HN 1.136 nan 8.310 nan 0.000 0.457 91 G N 0.849 109.699 108.800 0.083 0.000 4.238 91 G HA2 0.525 4.478 3.960 -0.013 0.000 0.292 91 G HA3 0.525 4.478 3.960 -0.013 0.000 0.292 91 G C -0.623 174.322 174.900 0.075 0.000 1.036 91 G CA 0.405 45.544 45.100 0.065 0.000 0.812 91 G HN 0.754 nan 8.290 nan 0.000 0.489 92 V N 0.733 120.713 119.914 0.110 0.000 2.409 92 V HA 0.342 4.455 4.120 -0.013 0.000 0.291 92 V C -0.138 176.043 176.094 0.145 0.000 1.020 92 V CA -1.276 61.097 62.300 0.122 0.000 0.848 92 V CB 1.100 33.008 31.823 0.142 0.000 0.990 92 V HN 0.271 nan 8.190 nan 0.000 0.430 93 N N 3.890 122.658 118.700 0.114 0.000 2.525 93 N HA 0.372 5.105 4.740 -0.013 0.000 0.271 93 N C -0.630 174.982 175.510 0.170 0.000 1.194 93 N CA -0.309 52.811 53.050 0.117 0.000 0.964 93 N CB 0.662 39.202 38.487 0.088 0.000 1.126 93 N HN 0.698 nan 8.380 nan 0.000 0.452 94 N N 0.049 118.878 118.700 0.215 0.000 2.277 94 N HA 0.360 5.092 4.740 -0.013 0.000 0.286 94 N C -1.163 174.530 175.510 0.304 0.000 1.140 94 N CA -0.424 52.813 53.050 0.313 0.000 0.799 94 N CB 2.311 41.124 38.487 0.543 0.000 1.596 94 N HN 0.551 nan 8.380 nan 0.000 0.473 95 T N -2.830 111.854 114.554 0.216 0.000 2.864 95 T HA 0.599 4.941 4.350 -0.013 0.000 0.289 95 T C 0.111 174.615 174.700 -0.326 0.000 1.082 95 T CA -0.727 61.452 62.100 0.131 0.000 1.009 95 T CB 1.562 70.519 68.868 0.149 0.000 1.234 95 T HN 0.363 nan 8.240 nan 0.000 0.526 96 A N 0.549 123.135 122.820 -0.389 0.000 2.648 96 A HA 0.316 4.628 4.320 -0.013 0.000 0.269 96 A C 1.180 178.018 177.584 -1.243 0.000 1.392 96 A CA -0.347 51.116 52.037 -0.956 0.000 1.019 96 A CB -1.710 17.127 19.000 -0.273 0.000 1.009 96 A HN 0.942 nan 8.150 nan 0.000 0.565 97 Y N -0.331 119.149 120.300 -1.367 0.000 2.315 97 Y HA -0.292 4.251 4.550 -0.012 0.000 0.288 97 Y C 1.777 177.295 175.900 -0.636 0.000 1.154 97 Y CA 1.702 59.032 58.100 -1.284 0.000 1.229 97 Y CB -1.050 36.862 38.460 -0.914 0.000 0.980 97 Y HN 0.650 nan 8.280 nan 0.000 0.540 98 H N -1.399 116.808 119.070 -1.439 0.000 2.548 98 H HA 0.366 4.914 4.556 -0.014 0.000 0.268 98 H C 1.935 176.568 175.328 -1.158 0.000 0.975 98 H CA -0.174 55.080 56.048 -1.323 0.000 1.195 98 H CB -0.493 28.400 29.762 -1.449 0.000 1.397 98 H HN 0.414 nan 8.280 nan 0.000 0.572 99 G N -0.100 108.298 108.800 -0.670 0.000 2.159 99 G HA2 -0.365 3.587 3.960 -0.013 0.000 0.256 99 G HA3 -0.365 3.587 3.960 -0.013 0.000 0.256 99 G C 0.336 175.095 174.900 -0.235 0.000 0.977 99 G CA 0.540 45.422 45.100 -0.362 0.000 0.652 99 G HN 0.490 nan 8.290 nan 0.000 0.531 100 Y N -1.435 118.883 120.300 0.031 0.000 2.482 100 Y HA 0.370 4.912 4.550 -0.014 0.000 0.270 100 Y C 1.035 177.142 175.900 0.346 0.000 1.152 100 Y CA -0.897 57.260 58.100 0.094 0.000 1.292 100 Y CB 0.226 38.674 38.460 -0.020 0.000 1.070 100 Y HN 0.395 nan 8.280 nan 0.000 0.528 101 W N 1.552 122.975 121.300 0.204 0.000 1.906 101 W HA 0.692 5.346 4.660 -0.010 0.000 0.311 101 W C 0.167 176.662 176.519 -0.040 0.000 0.785 101 W CA -2.121 55.299 57.345 0.125 0.000 1.899 101 W CB -0.610 28.907 29.460 0.094 0.000 2.111 101 W HN -0.172 nan 8.180 nan 0.000 0.352 102 A N 2.100 124.956 122.820 0.061 0.000 2.498 102 A HA 0.363 4.676 4.320 -0.013 0.000 0.239 102 A C 1.400 178.920 177.584 -0.106 0.000 1.068 102 A CA 0.160 52.044 52.037 -0.255 0.000 0.766 102 A CB 0.530 18.972 19.000 -0.930 0.000 1.003 102 A HN 0.661 nan 8.150 nan 0.000 0.497 103 R N 0.279 120.725 120.500 -0.089 0.000 2.412 103 R HA 0.275 4.607 4.340 -0.013 0.000 0.212 103 R C -0.742 175.687 176.300 0.215 0.000 0.878 103 R CA 0.205 56.375 56.100 0.118 0.000 1.022 103 R CB 0.563 30.947 30.300 0.139 0.000 1.265 103 R HN 0.521 nan 8.270 nan 0.000 0.620 104 D N 0.016 120.470 120.400 0.091 0.000 2.616 104 D HA 0.176 4.808 4.640 -0.013 0.000 0.238 104 D C -0.673 175.762 176.300 0.225 0.000 1.354 104 D CA -0.750 53.418 54.000 0.280 0.000 0.970 104 D CB 1.119 42.064 40.800 0.241 0.000 1.369 104 D HN 0.001 nan 8.370 nan 0.000 0.585 105 F N 1.789 121.976 119.950 0.394 0.000 2.802 105 F HA 0.121 4.641 4.527 -0.012 0.000 0.300 105 F C 2.103 178.171 175.800 0.447 0.000 1.168 105 F CA 0.392 58.619 58.000 0.379 0.000 1.433 105 F CB 0.378 39.543 39.000 0.275 0.000 1.115 105 F HN 0.120 nan 8.300 nan 0.000 0.582 106 K N 0.008 120.679 120.400 0.451 0.000 2.358 106 K HA 0.216 4.528 4.320 -0.013 0.000 0.200 106 K C 0.320 177.008 176.600 0.148 0.000 1.030 106 K CA 0.232 56.657 56.287 0.229 0.000 1.097 106 K CB 0.795 33.410 32.500 0.191 0.000 0.862 106 K HN 0.215 nan 8.250 nan 0.000 0.534 107 K N 0.898 121.453 120.400 0.258 0.000 2.400 107 K HA 0.251 4.563 4.320 -0.013 0.000 0.246 107 K C -0.170 176.618 176.600 0.313 0.000 0.995 107 K CA -0.542 55.865 56.287 0.200 0.000 0.840 107 K CB 1.966 34.553 32.500 0.144 0.000 1.293 107 K HN -0.049 nan 8.250 nan 0.000 0.445 108 T N -1.424 113.305 114.554 0.292 0.000 2.874 108 T HA 0.168 4.511 4.350 -0.013 0.000 0.281 108 T C 0.245 175.014 174.700 0.114 0.000 0.994 108 T CA -0.814 61.499 62.100 0.354 0.000 1.015 108 T CB 0.782 69.944 68.868 0.491 0.000 1.028 108 T HN 0.434 nan 8.240 nan 0.000 0.523 109 N N 2.664 121.348 118.700 -0.027 0.000 2.405 109 N HA 0.154 4.887 4.740 -0.013 0.000 0.260 109 N C -1.252 174.068 175.510 -0.315 0.000 1.152 109 N CA -2.308 50.560 53.050 -0.303 0.000 0.948 109 N CB 1.038 39.126 38.487 -0.666 0.000 1.111 109 N HN 0.402 nan 8.380 nan 0.000 0.485 110 P HA -0.137 nan 4.420 nan 0.000 0.221 110 P C 0.758 177.924 177.300 -0.223 0.000 1.145 110 P CA 0.878 63.898 63.100 -0.133 0.000 0.795 110 P CB 0.232 31.912 31.700 -0.034 0.000 0.775 111 A N -1.049 121.563 122.820 -0.347 0.000 2.015 111 A HA -0.162 4.150 4.320 -0.013 0.000 0.219 111 A C 1.970 179.441 177.584 -0.188 0.000 1.163 111 A CA 1.061 52.904 52.037 -0.324 0.000 0.646 111 A CB -1.356 17.333 19.000 -0.517 0.000 0.806 111 A HN 0.081 nan 8.150 nan 0.000 0.448 112 Y N -0.780 119.238 120.300 -0.470 0.000 2.314 112 Y HA 0.382 4.925 4.550 -0.012 0.000 0.294 112 Y C 1.581 176.916 175.900 -0.942 0.000 1.119 112 Y CA 0.103 57.677 58.100 -0.877 0.000 1.179 112 Y CB -0.654 36.928 38.460 -1.462 0.000 1.025 112 Y HN 0.423 nan 8.280 nan 0.000 0.541 113 G N -1.036 107.440 108.800 -0.539 0.000 2.356 113 G HA2 0.291 4.244 3.960 -0.013 0.000 0.288 113 G HA3 0.291 4.244 3.960 -0.013 0.000 0.288 113 G C -0.743 174.237 174.900 0.133 0.000 1.302 113 G CA -0.508 44.544 45.100 -0.080 0.000 0.887 113 G HN 0.183 nan 8.290 nan 0.000 0.521 114 T N -2.315 112.417 114.554 0.297 0.000 2.862 114 T HA 0.490 4.832 4.350 -0.013 0.000 0.276 114 T C 1.590 176.555 174.700 0.441 0.000 0.974 114 T CA 0.423 62.696 62.100 0.288 0.000 0.966 114 T CB 1.417 70.395 68.868 0.183 0.000 1.072 114 T HN 0.670 nan 8.240 nan 0.000 0.538 115 M N 0.271 120.058 119.600 0.313 0.000 2.279 115 M HA -0.028 4.445 4.480 -0.013 0.000 0.264 115 M C 2.340 178.810 176.300 0.283 0.000 1.062 115 M CA 1.387 56.862 55.300 0.292 0.000 1.099 115 M CB -0.719 31.966 32.600 0.142 0.000 1.394 115 M HN 0.665 nan 8.290 nan 0.000 0.426 116 Q N -0.052 119.886 119.800 0.230 0.000 2.123 116 Q HA -0.146 4.187 4.340 -0.013 0.000 0.199 116 Q C 1.479 177.606 176.000 0.212 0.000 0.966 116 Q CA 1.473 57.384 55.803 0.179 0.000 0.845 116 Q CB -0.171 28.648 28.738 0.134 0.000 0.907 116 Q HN 0.534 nan 8.270 nan 0.000 0.439 117 D N -0.204 120.380 120.400 0.307 0.000 2.117 117 D HA -0.140 4.492 4.640 -0.013 0.000 0.198 117 D C 1.670 178.166 176.300 0.328 0.000 0.982 117 D CA 0.664 54.880 54.000 0.360 0.000 0.828 117 D CB -0.433 40.684 40.800 0.528 0.000 0.967 117 D HN 0.167 nan 8.370 nan 0.000 0.464 118 F N 1.610 121.663 119.950 0.171 0.000 2.095 118 F HA -0.208 4.311 4.527 -0.013 0.000 0.298 118 F C 2.307 178.023 175.800 -0.141 0.000 1.104 118 F CA 1.448 59.272 58.000 -0.292 0.000 1.232 118 F CB 0.133 38.950 39.000 -0.305 0.000 0.987 118 F HN -0.219 nan 8.300 nan 0.000 0.475 119 K N 0.551 121.020 120.400 0.115 0.000 2.063 119 K HA -0.203 4.109 4.320 -0.013 0.000 0.208 119 K C 1.689 178.241 176.600 -0.079 0.000 1.048 119 K CA 2.150 58.448 56.287 0.018 0.000 0.928 119 K CB -0.422 32.129 32.500 0.085 0.000 0.713 119 K HN 0.415 nan 8.250 nan 0.000 0.442 120 N N -0.042 118.644 118.700 -0.024 0.000 2.223 120 N HA -0.163 4.570 4.740 -0.013 0.000 0.185 120 N C 1.523 176.977 175.510 -0.094 0.000 1.016 120 N CA 0.700 53.734 53.050 -0.026 0.000 0.863 120 N CB -0.078 38.431 38.487 0.036 0.000 0.983 120 N HN 0.026 nan 8.380 nan 0.000 0.429 121 L N 1.401 122.514 121.223 -0.184 0.000 2.017 121 L HA -0.113 4.219 4.340 -0.013 0.000 0.208 121 L C 1.821 178.473 176.870 -0.365 0.000 1.073 121 L CA 1.437 56.113 54.840 -0.274 0.000 0.745 121 L CB -0.491 41.287 42.059 -0.468 0.000 0.894 121 L HN 0.118 nan 8.230 nan 0.000 0.432 122 I N 0.052 120.311 120.570 -0.519 0.000 2.163 122 I HA -0.291 3.871 4.170 -0.013 0.000 0.243 122 I C 2.262 178.071 176.117 -0.513 0.000 1.085 122 I CA 1.462 62.411 61.300 -0.585 0.000 1.347 122 I CB -1.548 36.150 38.000 -0.505 0.000 1.044 122 I HN 0.345 nan 8.210 nan 0.000 0.408 123 D N 0.370 120.608 120.400 -0.269 0.000 2.097 123 D HA -0.118 4.514 4.640 -0.013 0.000 0.197 123 D C 2.181 178.449 176.300 -0.054 0.000 0.984 123 D CA 1.635 55.557 54.000 -0.130 0.000 0.826 123 D CB -0.254 40.512 40.800 -0.057 0.000 0.973 123 D HN 0.272 nan 8.370 nan 0.000 0.460 124 T N 1.038 115.575 114.554 -0.027 0.000 2.746 124 T HA -0.124 4.219 4.350 -0.013 0.000 0.267 124 T C 2.011 176.805 174.700 0.157 0.000 1.039 124 T CA 1.510 63.666 62.100 0.094 0.000 1.142 124 T CB -0.241 68.668 68.868 0.069 0.000 0.866 124 T HN 0.186 nan 8.240 nan 0.000 0.444 125 A N 1.565 124.393 122.820 0.013 0.000 1.858 125 A HA -0.176 4.136 4.320 -0.013 0.000 0.216 125 A C 2.101 179.774 177.584 0.149 0.000 1.190 125 A CA 1.619 53.684 52.037 0.048 0.000 0.617 125 A CB -0.919 18.048 19.000 -0.055 0.000 0.827 125 A HN 0.486 nan 8.150 nan 0.000 0.443 126 H N -0.095 118.977 119.070 0.004 0.000 2.387 126 H HA 0.028 4.577 4.556 -0.013 0.000 0.299 126 H C 2.411 177.721 175.328 -0.029 0.000 1.090 126 H CA 0.968 57.006 56.048 -0.016 0.000 1.332 126 H CB -0.788 28.958 29.762 -0.026 0.000 1.386 126 H HN 0.501 nan 8.280 nan 0.000 0.516 127 A N 0.528 123.394 122.820 0.077 0.000 2.024 127 A HA -0.168 4.145 4.320 -0.013 0.000 0.220 127 A C 1.250 178.707 177.584 -0.211 0.000 1.164 127 A CA 1.362 53.344 52.037 -0.091 0.000 0.643 127 A CB -0.346 18.549 19.000 -0.175 0.000 0.806 127 A HN 0.489 nan 8.150 nan 0.000 0.451 128 H N -0.618 118.463 119.070 0.019 0.000 2.469 128 H HA 0.131 4.680 4.556 -0.011 0.000 0.286 128 H C -0.162 175.164 175.328 -0.004 0.000 1.106 128 H CA -0.147 55.903 56.048 0.004 0.000 1.055 128 H CB 0.003 29.768 29.762 0.004 0.000 1.618 128 H HN 0.474 nan 8.280 nan 0.000 0.559 129 N N 0.980 119.717 118.700 0.062 0.000 2.721 129 N HA -0.193 4.539 4.740 -0.013 0.000 0.249 129 N C -0.286 175.231 175.510 0.012 0.000 1.072 129 N CA 0.685 53.742 53.050 0.011 0.000 0.710 129 N CB -1.360 37.113 38.487 -0.024 0.000 0.993 129 N HN 0.492 nan 8.380 nan 0.000 0.547 130 I N 0.692 121.304 120.570 0.071 0.000 2.377 130 I HA 0.187 4.349 4.170 -0.013 0.000 0.293 130 I C 0.699 176.891 176.117 0.125 0.000 0.987 130 I CA -0.564 60.777 61.300 0.068 0.000 1.185 130 I CB 1.450 39.495 38.000 0.075 0.000 1.341 130 I HN -0.197 nan 8.210 nan 0.000 0.455 131 K N 4.479 124.926 120.400 0.078 0.000 2.154 131 K HA 0.585 4.898 4.320 -0.013 0.000 0.264 131 K C -1.007 175.743 176.600 0.251 0.000 1.008 131 K CA -0.573 55.802 56.287 0.147 0.000 0.937 131 K CB 1.738 34.220 32.500 -0.029 0.000 1.002 131 K HN 0.278 nan 8.250 nan 0.000 0.469 132 V N 4.000 124.086 119.914 0.286 0.000 2.444 132 V HA 0.393 4.505 4.120 -0.013 0.000 0.294 132 V C -0.349 175.909 176.094 0.273 0.000 1.022 132 V CA -0.781 61.643 62.300 0.207 0.000 0.850 132 V CB 1.292 33.132 31.823 0.027 0.000 0.992 132 V HN 0.605 nan 8.190 nan 0.000 0.426 133 I N 5.814 126.558 120.570 0.290 0.000 2.441 133 I HA 0.578 4.741 4.170 -0.013 0.000 0.295 133 I C -0.262 175.990 176.117 0.225 0.000 0.994 133 I CA -0.616 60.826 61.300 0.236 0.000 1.144 133 I CB 1.852 39.990 38.000 0.230 0.000 1.314 133 I HN 0.627 nan 8.210 nan 0.000 0.445 134 I N 1.109 121.767 120.570 0.146 0.000 2.603 134 I HA 0.564 4.726 4.170 -0.013 0.000 0.300 134 I C -0.695 175.491 176.117 0.115 0.000 1.017 134 I CA -0.914 60.480 61.300 0.156 0.000 1.098 134 I CB 1.478 39.524 38.000 0.077 0.000 1.279 134 I HN 0.291 nan 8.210 nan 0.000 0.437 135 D N 3.623 124.139 120.400 0.194 0.000 2.399 135 D HA 0.295 4.927 4.640 -0.013 0.000 0.241 135 D C -1.245 175.183 176.300 0.213 0.000 1.133 135 D CA 0.813 54.922 54.000 0.182 0.000 0.890 135 D CB 1.178 42.108 40.800 0.217 0.000 1.201 135 D HN 0.528 nan 8.370 nan 0.000 0.432 136 F N 0.171 120.143 119.950 0.036 0.000 2.588 136 F HA 0.455 4.974 4.527 -0.013 0.000 0.318 136 F C -1.063 174.807 175.800 0.116 0.000 1.155 136 F CA -0.675 57.376 58.000 0.086 0.000 0.967 136 F CB 1.468 40.528 39.000 0.101 0.000 1.236 136 F HN 0.302 nan 8.300 nan 0.000 0.455 137 A N 7.152 129.827 122.820 -0.241 0.000 3.064 137 A HA 0.450 4.763 4.320 -0.013 0.000 0.339 137 A C -2.401 175.025 177.584 -0.264 0.000 1.078 137 A CA -1.174 50.769 52.037 -0.158 0.000 0.869 137 A CB -0.325 18.638 19.000 -0.062 0.000 1.067 137 A HN 0.456 nan 8.150 nan 0.000 0.480 138 P HA -0.016 nan 4.420 nan 0.000 0.255 138 P C 0.547 177.771 177.300 -0.127 0.000 1.301 138 P CA 0.501 63.419 63.100 -0.304 0.000 0.817 138 P CB 0.094 31.662 31.700 -0.219 0.000 1.259 139 N N 0.728 119.353 118.700 -0.125 0.000 2.376 139 N HA -0.075 4.657 4.740 -0.013 0.000 0.177 139 N C 0.603 176.160 175.510 0.077 0.000 1.024 139 N CA 0.349 53.428 53.050 0.048 0.000 0.893 139 N CB 0.036 38.620 38.487 0.163 0.000 0.980 139 N HN 0.270 nan 8.380 nan 0.000 0.439 140 H N -4.513 114.616 119.070 0.099 0.000 2.981 140 H HA 0.248 4.796 4.556 -0.013 0.000 0.327 140 H C -0.180 175.281 175.328 0.222 0.000 1.342 140 H CA -0.127 55.992 56.048 0.119 0.000 1.123 140 H CB 0.745 30.547 29.762 0.067 0.000 1.851 140 H HN 0.024 nan 8.280 nan 0.000 0.531 141 T N -0.729 114.037 114.554 0.354 0.000 3.535 141 T HA 0.306 4.648 4.350 -0.013 0.000 0.223 141 T C 0.743 175.618 174.700 0.291 0.000 0.933 141 T CA 0.924 63.212 62.100 0.312 0.000 1.445 141 T CB -0.499 68.558 68.868 0.316 0.000 1.286 141 T HN 0.858 nan 8.240 nan 0.000 0.436 142 S N 0.621 116.372 115.700 0.086 0.000 2.656 142 S HA 0.636 5.098 4.470 -0.013 0.000 0.273 142 S C -3.390 171.010 174.600 -0.333 0.000 1.168 142 S CA -1.558 56.563 58.200 -0.133 0.000 0.817 142 S CB 0.980 64.123 63.200 -0.095 0.000 1.146 142 S HN 0.208 nan 8.310 nan 0.000 0.475 143 P HA 0.439 nan 4.420 nan 0.000 0.262 143 P C -0.958 176.276 177.300 -0.110 0.000 1.182 143 P CA 0.438 63.368 63.100 -0.284 0.000 0.761 143 P CB 0.340 31.849 31.700 -0.317 0.000 0.795 144 A N 2.480 125.290 122.820 -0.016 0.000 2.594 144 A HA 0.699 5.012 4.320 -0.013 0.000 0.295 144 A C -1.003 176.593 177.584 0.019 0.000 1.071 144 A CA -0.487 51.543 52.037 -0.011 0.000 0.685 144 A CB 1.613 20.379 19.000 -0.390 0.000 1.285 144 A HN 0.335 nan 8.150 nan 0.000 0.405 145 S N 0.157 115.952 115.700 0.160 0.000 2.733 145 S HA 0.465 4.928 4.470 -0.013 0.000 0.294 145 S C 1.013 175.740 174.600 0.212 0.000 1.149 145 S CA 0.214 58.474 58.200 0.100 0.000 1.034 145 S CB 1.016 64.167 63.200 -0.082 0.000 1.015 145 S HN 1.709 nan 8.310 nan 0.000 0.486 146 S N 3.328 119.210 115.700 0.303 0.000 2.399 146 S HA -0.111 4.351 4.470 -0.013 0.000 0.231 146 S C 1.114 175.724 174.600 0.015 0.000 1.022 146 S CA 1.096 59.350 58.200 0.090 0.000 0.983 146 S CB -0.403 62.713 63.200 -0.139 0.000 0.803 146 S HN 0.760 nan 8.310 nan 0.000 0.480 147 D N 1.846 122.255 120.400 0.014 0.000 2.144 147 D HA -0.013 4.619 4.640 -0.013 0.000 0.199 147 D C 0.211 176.510 176.300 -0.002 0.000 0.984 147 D CA 1.226 55.220 54.000 -0.011 0.000 0.834 147 D CB -0.234 40.553 40.800 -0.021 0.000 0.955 147 D HN 0.454 nan 8.370 nan 0.000 0.465 148 D N -0.397 120.014 120.400 0.019 0.000 2.432 148 D HA 0.116 4.748 4.640 -0.013 0.000 0.265 148 D C -1.945 174.402 176.300 0.079 0.000 1.160 148 D CA -2.086 51.936 54.000 0.036 0.000 0.911 148 D CB 1.488 42.303 40.800 0.025 0.000 1.052 148 D HN -0.081 nan 8.370 nan 0.000 0.508 149 P HA -0.093 nan 4.420 nan 0.000 0.231 149 P C 0.875 178.210 177.300 0.058 0.000 1.158 149 P CA 0.523 63.656 63.100 0.056 0.000 0.763 149 P CB 0.172 31.887 31.700 0.026 0.000 0.805 150 S N -1.704 114.037 115.700 0.067 0.000 2.524 150 S HA 0.026 4.488 4.470 -0.013 0.000 0.216 150 S C 0.490 175.129 174.600 0.065 0.000 0.987 150 S CA -0.650 57.580 58.200 0.050 0.000 0.909 150 S CB -1.153 62.071 63.200 0.040 0.000 0.781 150 S HN 0.056 nan 8.310 nan 0.000 0.521 151 F N 3.622 123.545 119.950 -0.045 0.000 2.543 151 F HA 0.475 4.994 4.527 -0.013 0.000 0.375 151 F C 1.067 176.816 175.800 -0.084 0.000 1.075 151 F CA 0.073 58.029 58.000 -0.073 0.000 1.225 151 F CB 0.068 39.020 39.000 -0.081 0.000 1.099 151 F HN 0.511 nan 8.300 nan 0.000 0.561 152 A N 4.661 126.977 122.820 -0.840 0.000 5.395 152 A HA -0.365 3.947 4.320 -0.013 0.000 0.324 152 A C 0.908 178.315 177.584 -0.295 0.000 1.813 152 A CA 1.591 53.217 52.037 -0.685 0.000 0.714 152 A CB -1.400 16.990 19.000 -1.017 0.000 1.374 152 A HN 0.840 nan 8.150 nan 0.000 0.390 153 E N 1.019 121.098 120.200 -0.202 0.000 2.685 153 E HA 0.243 4.585 4.350 -0.013 0.000 0.208 153 E C 0.370 176.949 176.600 -0.034 0.000 0.996 153 E CA 0.343 56.711 56.400 -0.054 0.000 1.054 153 E CB -0.085 29.634 29.700 0.033 0.000 1.075 153 E HN 0.655 nan 8.360 nan 0.000 0.460 154 N N 0.835 119.494 118.700 -0.067 0.000 2.696 154 N HA -0.260 4.473 4.740 -0.013 0.000 0.249 154 N C 0.700 176.163 175.510 -0.079 0.000 1.090 154 N CA 0.539 53.576 53.050 -0.022 0.000 0.716 154 N CB -0.772 37.726 38.487 0.019 0.000 1.020 154 N HN 0.594 nan 8.380 nan 0.000 0.548 155 G N -0.054 108.672 108.800 -0.123 0.000 2.179 155 G HA2 -0.357 3.595 3.960 -0.013 0.000 0.257 155 G HA3 -0.357 3.595 3.960 -0.013 0.000 0.257 155 G C 0.194 175.086 174.900 -0.013 0.000 1.010 155 G CA 0.701 45.704 45.100 -0.161 0.000 0.736 155 G HN 0.641 nan 8.290 nan 0.000 0.513 156 R N -0.958 119.578 120.500 0.059 0.000 2.640 156 R HA 0.348 4.680 4.340 -0.013 0.000 0.270 156 R C 0.110 176.508 176.300 0.163 0.000 1.024 156 R CA -0.159 56.000 56.100 0.097 0.000 1.085 156 R CB 0.497 30.830 30.300 0.055 0.000 0.963 156 R HN 0.265 nan 8.270 nan 0.000 0.426 157 L N 4.073 125.336 121.223 0.067 0.000 2.313 157 L HA 0.383 4.716 4.340 -0.013 0.000 0.283 157 L C -1.456 175.315 176.870 -0.166 0.000 1.013 157 L CA -0.449 54.437 54.840 0.077 0.000 0.816 157 L CB 1.063 43.143 42.059 0.036 0.000 1.236 157 L HN 0.430 nan 8.230 nan 0.000 0.419 158 Y N 2.030 122.371 120.300 0.068 0.000 2.549 158 Y HA 0.528 5.071 4.550 -0.013 0.000 0.339 158 Y C -0.431 175.523 175.900 0.090 0.000 1.053 158 Y CA -0.745 57.391 58.100 0.060 0.000 1.105 158 Y CB 1.776 40.296 38.460 0.100 0.000 1.258 158 Y HN 0.533 nan 8.280 nan 0.000 0.478 159 D N 1.960 122.511 120.400 0.253 0.000 2.454 159 D HA 0.135 4.768 4.640 -0.013 0.000 0.247 159 D C -0.482 175.990 176.300 0.286 0.000 1.129 159 D CA -0.375 53.820 54.000 0.324 0.000 0.877 159 D CB 0.137 41.048 40.800 0.185 0.000 1.082 159 D HN 0.558 nan 8.370 nan 0.000 0.537 160 N N 3.380 122.257 118.700 0.295 0.000 2.707 160 N HA -0.248 4.485 4.740 -0.013 0.000 0.253 160 N C 0.983 176.588 175.510 0.159 0.000 0.998 160 N CA 1.730 54.895 53.050 0.192 0.000 0.751 160 N CB -0.955 37.617 38.487 0.141 0.000 0.920 160 N HN 0.923 nan 8.380 nan 0.000 0.539 161 G N -1.308 107.607 108.800 0.192 0.000 2.234 161 G HA2 -0.305 3.648 3.960 -0.013 0.000 0.235 161 G HA3 -0.305 3.648 3.960 -0.013 0.000 0.235 161 G C -0.008 175.062 174.900 0.283 0.000 0.997 161 G CA 0.215 45.409 45.100 0.158 0.000 0.623 161 G HN 0.527 nan 8.290 nan 0.000 0.514 162 N N 0.917 119.770 118.700 0.255 0.000 2.419 162 N HA 0.482 5.214 4.740 -0.013 0.000 0.264 162 N C -0.045 175.551 175.510 0.144 0.000 1.031 162 N CA -0.431 52.734 53.050 0.191 0.000 0.951 162 N CB 1.708 40.258 38.487 0.106 0.000 1.101 162 N HN 0.343 nan 8.380 nan 0.000 0.488 163 L N 3.076 124.321 121.223 0.036 0.000 2.462 163 L HA 0.079 4.412 4.340 -0.013 0.000 0.272 163 L C 0.894 177.633 176.870 -0.218 0.000 1.166 163 L CA 0.547 55.193 54.840 -0.324 0.000 0.880 163 L CB 0.199 42.062 42.059 -0.326 0.000 1.142 163 L HN 0.568 nan 8.230 nan 0.000 0.473 164 L N 4.297 125.354 121.223 -0.278 0.000 2.221 164 L HA 0.440 4.772 4.340 -0.013 0.000 0.202 164 L C 1.007 177.777 176.870 -0.166 0.000 1.074 164 L CA 0.543 55.258 54.840 -0.208 0.000 0.795 164 L CB -0.314 41.580 42.059 -0.276 0.000 0.960 164 L HN 0.847 nan 8.230 nan 0.000 0.458 165 G N -1.264 107.444 108.800 -0.153 0.000 2.340 165 G HA2 0.404 4.357 3.960 -0.013 0.000 0.300 165 G HA3 0.404 4.357 3.960 -0.013 0.000 0.300 165 G C -1.331 173.636 174.900 0.113 0.000 1.488 165 G CA -0.207 44.878 45.100 -0.024 0.000 0.878 165 G HN 0.143 nan 8.290 nan 0.000 0.618 166 G N -1.639 107.244 108.800 0.138 0.000 2.932 166 G HA2 0.521 4.473 3.960 -0.013 0.000 0.283 166 G HA3 0.521 4.473 3.960 -0.013 0.000 0.283 166 G C 0.233 175.187 174.900 0.090 0.000 1.336 166 G CA -0.305 44.861 45.100 0.110 0.000 1.056 166 G HN 0.687 nan 8.290 nan 0.000 0.522 167 Y N 0.082 120.198 120.300 -0.307 0.000 2.286 167 Y HA 0.151 4.693 4.550 -0.012 0.000 0.293 167 Y C 1.893 177.758 175.900 -0.057 0.000 1.124 167 Y CA 1.004 58.879 58.100 -0.375 0.000 1.178 167 Y CB -0.076 38.091 38.460 -0.489 0.000 1.010 167 Y HN 0.314 nan 8.280 nan 0.000 0.536 168 T N 1.990 116.526 114.554 -0.031 0.000 2.884 168 T HA 0.077 4.419 4.350 -0.013 0.000 0.298 168 T C -0.019 174.627 174.700 -0.089 0.000 0.998 168 T CA 0.133 62.181 62.100 -0.086 0.000 1.124 168 T CB 0.175 69.026 68.868 -0.028 0.000 0.931 168 T HN 0.404 nan 8.240 nan 0.000 0.531 169 N N 1.474 120.092 118.700 -0.138 0.000 2.756 169 N HA -0.154 4.579 4.740 -0.013 0.000 0.248 169 N C -0.999 174.465 175.510 -0.076 0.000 1.062 169 N CA 0.334 53.320 53.050 -0.108 0.000 0.696 169 N CB -0.600 37.847 38.487 -0.066 0.000 0.946 169 N HN 0.658 nan 8.380 nan 0.000 0.548 170 D N -0.510 119.830 120.400 -0.100 0.000 2.563 170 D HA 0.173 4.806 4.640 -0.013 0.000 0.222 170 D C 1.398 177.668 176.300 -0.050 0.000 1.145 170 D CA 0.297 54.303 54.000 0.011 0.000 1.001 170 D CB 0.043 40.956 40.800 0.188 0.000 1.049 170 D HN 0.378 nan 8.370 nan 0.000 0.515 171 T N -0.396 114.124 114.554 -0.056 0.000 2.915 171 T HA -0.176 4.167 4.350 -0.013 0.000 0.269 171 T C 1.506 176.176 174.700 -0.051 0.000 1.071 171 T CA 0.845 62.906 62.100 -0.064 0.000 1.132 171 T CB -0.131 68.704 68.868 -0.055 0.000 0.878 171 T HN 0.322 nan 8.240 nan 0.000 0.479 172 Q N 0.867 120.642 119.800 -0.042 0.000 2.472 172 Q HA 0.127 4.460 4.340 -0.013 0.000 0.208 172 Q C -0.032 175.931 176.000 -0.061 0.000 0.958 172 Q CA -0.061 55.710 55.803 -0.053 0.000 0.932 172 Q CB -0.333 28.364 28.738 -0.069 0.000 1.007 172 Q HN 0.632 nan 8.270 nan 0.000 0.508 173 N N 0.292 118.970 118.700 -0.036 0.000 2.688 173 N HA -0.188 4.544 4.740 -0.013 0.000 0.258 173 N C 0.196 175.628 175.510 -0.131 0.000 1.016 173 N CA -0.023 53.012 53.050 -0.026 0.000 0.747 173 N CB -0.833 37.636 38.487 -0.029 0.000 0.895 173 N HN 0.273 nan 8.380 nan 0.000 0.543 174 L N -1.405 119.692 121.223 -0.209 0.000 2.313 174 L HA 0.080 4.413 4.340 -0.013 0.000 0.214 174 L C 0.395 176.796 176.870 -0.781 0.000 1.119 174 L CA 0.884 55.398 54.840 -0.544 0.000 0.809 174 L CB -0.091 41.503 42.059 -0.775 0.000 0.933 174 L HN 0.203 nan 8.230 nan 0.000 0.449 175 F N -2.517 117.329 119.950 -0.173 0.000 2.598 175 F HA 0.383 4.902 4.527 -0.013 0.000 0.327 175 F C 0.306 175.864 175.800 -0.403 0.000 1.057 175 F CA -0.976 56.867 58.000 -0.261 0.000 0.957 175 F CB 0.917 39.874 39.000 -0.071 0.000 1.278 175 F HN -0.226 nan 8.300 nan 0.000 0.484 176 H N -0.883 118.160 119.070 -0.045 0.000 2.525 176 H HA 0.324 4.872 4.556 -0.013 0.000 0.339 176 H C -1.034 174.024 175.328 -0.449 0.000 1.109 176 H CA -0.271 55.683 56.048 -0.157 0.000 1.352 176 H CB 0.617 30.451 29.762 0.121 0.000 1.461 176 H HN 0.515 nan 8.280 nan 0.000 0.533 177 H N 3.168 122.068 119.070 -0.284 0.000 2.439 177 H HA 0.122 4.671 4.556 -0.012 0.000 0.230 177 H C -0.763 174.323 175.328 -0.402 0.000 1.420 177 H CA -0.070 55.811 56.048 -0.278 0.000 1.305 177 H CB 0.049 29.599 29.762 -0.354 0.000 1.667 177 H HN 0.675 nan 8.280 nan 0.000 0.515 178 Y N 0.099 120.453 120.300 0.089 0.000 2.481 178 Y HA 0.371 4.914 4.550 -0.013 0.000 0.247 178 Y C 1.530 177.430 175.900 -0.000 0.000 1.151 178 Y CA 0.270 58.378 58.100 0.014 0.000 1.238 178 Y CB 0.854 39.291 38.460 -0.040 0.000 1.179 178 Y HN 0.658 nan 8.280 nan 0.000 0.524 179 G N -0.065 108.807 108.800 0.121 0.000 2.660 179 G HA2 0.058 4.010 3.960 -0.013 0.000 0.247 179 G HA3 0.058 4.010 3.960 -0.013 0.000 0.247 179 G C 0.067 174.974 174.900 0.012 0.000 1.328 179 G CA -0.694 44.443 45.100 0.061 0.000 0.884 179 G HN 0.561 nan 8.290 nan 0.000 0.531 180 G N -1.003 107.768 108.800 -0.049 0.000 2.412 180 G HA2 0.682 4.634 3.960 -0.013 0.000 0.318 180 G HA3 0.682 4.634 3.960 -0.013 0.000 0.318 180 G C 0.280 175.054 174.900 -0.210 0.000 1.146 180 G CA 0.998 46.017 45.100 -0.135 0.000 0.882 180 G HN 1.302 nan 8.290 nan 0.000 0.501 181 T N -0.808 113.519 114.554 -0.379 0.000 2.899 181 T HA 0.263 4.606 4.350 -0.013 0.000 0.295 181 T C 0.735 175.083 174.700 -0.588 0.000 1.033 181 T CA 0.069 61.857 62.100 -0.520 0.000 1.084 181 T CB 0.823 69.222 68.868 -0.781 0.000 0.979 181 T HN 0.598 nan 8.240 nan 0.000 0.532 182 D N 1.938 122.086 120.400 -0.420 0.000 2.440 182 D HA 0.078 4.710 4.640 -0.013 0.000 0.216 182 D C 0.585 176.850 176.300 -0.059 0.000 1.150 182 D CA -0.407 53.471 54.000 -0.204 0.000 0.832 182 D CB -0.777 39.981 40.800 -0.070 0.000 0.992 182 D HN 0.641 nan 8.370 nan 0.000 0.502 183 F N 0.567 120.477 119.950 -0.066 0.000 3.048 183 F HA -0.335 4.185 4.527 -0.011 0.000 0.287 183 F C 1.945 177.726 175.800 -0.031 0.000 0.796 183 F CA 0.697 58.669 58.000 -0.045 0.000 1.111 183 F CB -2.428 36.549 39.000 -0.039 0.000 1.320 183 F HN 0.173 nan 8.300 nan 0.000 0.430 184 S N -1.296 114.441 115.700 0.061 0.000 2.383 184 S HA -0.007 4.455 4.470 -0.013 0.000 0.227 184 S C 0.995 175.615 174.600 0.033 0.000 1.026 184 S CA 1.238 59.465 58.200 0.045 0.000 0.981 184 S CB -0.179 63.024 63.200 0.005 0.000 0.818 184 S HN 0.594 nan 8.310 nan 0.000 0.472 185 T N -2.297 112.259 114.554 0.002 0.000 2.887 185 T HA 0.652 4.994 4.350 -0.013 0.000 0.292 185 T C 0.913 175.599 174.700 -0.023 0.000 1.087 185 T CA -0.843 61.255 62.100 -0.002 0.000 1.009 185 T CB 0.943 69.790 68.868 -0.034 0.000 1.203 185 T HN 0.026 nan 8.240 nan 0.000 0.518 186 I N 0.488 121.052 120.570 -0.010 0.000 2.226 186 I HA -0.111 4.051 4.170 -0.013 0.000 0.245 186 I C 2.834 178.856 176.117 -0.158 0.000 1.100 186 I CA 1.594 62.864 61.300 -0.051 0.000 1.374 186 I CB -0.270 37.768 38.000 0.064 0.000 1.057 186 I HN 0.905 nan 8.210 nan 0.000 0.413 187 E N 1.363 121.389 120.200 -0.289 0.000 2.058 187 E HA -0.308 4.034 4.350 -0.013 0.000 0.194 187 E C 2.068 178.523 176.600 -0.240 0.000 0.997 187 E CA 1.546 57.611 56.400 -0.560 0.000 0.801 187 E CB -0.174 29.062 29.700 -0.774 0.000 0.746 187 E HN 0.415 nan 8.360 nan 0.000 0.450 188 N N -0.006 118.590 118.700 -0.174 0.000 2.120 188 N HA -0.117 4.615 4.740 -0.013 0.000 0.188 188 N C 1.856 177.271 175.510 -0.158 0.000 1.024 188 N CA 1.480 54.445 53.050 -0.141 0.000 0.852 188 N CB -0.244 38.167 38.487 -0.127 0.000 1.003 188 N HN 0.241 nan 8.380 nan 0.000 0.424 189 G N 0.242 108.962 108.800 -0.133 0.000 2.744 189 G HA2 0.025 3.978 3.960 -0.013 0.000 0.211 189 G HA3 0.025 3.978 3.960 -0.013 0.000 0.211 189 G C 1.668 176.564 174.900 -0.006 0.000 1.143 189 G CA -0.082 44.980 45.100 -0.064 0.000 0.788 189 G HN 0.288 nan 8.290 nan 0.000 0.534 190 I N -1.080 119.383 120.570 -0.178 0.000 2.339 190 I HA 0.010 4.173 4.170 -0.013 0.000 0.245 190 I C 1.838 177.693 176.117 -0.437 0.000 1.096 190 I CA 0.786 61.882 61.300 -0.341 0.000 1.408 190 I CB 0.053 37.706 38.000 -0.578 0.000 1.092 190 I HN 0.103 nan 8.210 nan 0.000 0.423 191 Y N 0.903 121.115 120.300 -0.146 0.000 2.478 191 Y HA 0.206 4.749 4.550 -0.012 0.000 0.261 191 Y C 0.927 176.713 175.900 -0.190 0.000 1.127 191 Y CA -0.032 57.880 58.100 -0.314 0.000 1.288 191 Y CB -0.006 38.195 38.460 -0.431 0.000 1.084 191 Y HN -0.069 nan 8.280 nan 0.000 0.530 192 K N 0.627 121.010 120.400 -0.029 0.000 2.139 192 K HA 0.233 4.545 4.320 -0.013 0.000 0.243 192 K C -0.499 176.055 176.600 -0.078 0.000 0.983 192 K CA -1.069 55.213 56.287 -0.009 0.000 0.890 192 K CB 0.587 33.035 32.500 -0.086 0.000 1.090 192 K HN -0.098 nan 8.250 nan 0.000 0.445 193 N N 1.259 119.911 118.700 -0.080 0.000 2.492 193 N HA 0.032 4.764 4.740 -0.013 0.000 0.260 193 N C -0.629 174.692 175.510 -0.314 0.000 1.215 193 N CA -0.239 52.723 53.050 -0.147 0.000 0.923 193 N CB 0.207 38.613 38.487 -0.136 0.000 1.092 193 N HN 0.254 nan 8.380 nan 0.000 0.448 194 L N 5.095 126.096 121.223 -0.371 0.000 2.342 194 L HA 0.129 4.461 4.340 -0.013 0.000 0.285 194 L C -0.148 176.426 176.870 -0.494 0.000 1.095 194 L CA 0.503 54.978 54.840 -0.609 0.000 0.843 194 L CB -1.400 40.328 42.059 -0.552 0.000 1.201 194 L HN 0.464 nan 8.230 nan 0.000 0.445 195 Y N 1.107 121.310 120.300 -0.162 0.000 2.835 195 Y HA -0.426 4.117 4.550 -0.012 0.000 0.470 195 Y C 1.451 177.266 175.900 -0.142 0.000 1.154 195 Y CA 1.413 59.440 58.100 -0.121 0.000 2.680 195 Y CB -1.248 37.152 38.460 -0.100 0.000 1.184 195 Y HN 0.749 nan 8.280 nan 0.000 0.622 196 D N 0.812 121.244 120.400 0.055 0.000 2.440 196 D HA 0.237 4.870 4.640 -0.013 0.000 0.216 196 D C -0.309 175.897 176.300 -0.156 0.000 1.150 196 D CA 0.064 54.030 54.000 -0.057 0.000 0.832 196 D CB -0.608 40.196 40.800 0.007 0.000 0.992 196 D HN 0.420 nan 8.370 nan 0.000 0.502 197 L N 1.196 122.313 121.223 -0.177 0.000 2.367 197 L HA 0.452 4.784 4.340 -0.013 0.000 0.275 197 L C 0.744 177.443 176.870 -0.285 0.000 1.129 197 L CA -0.962 53.734 54.840 -0.240 0.000 0.839 197 L CB 1.014 42.884 42.059 -0.315 0.000 1.133 197 L HN -0.008 nan 8.230 nan 0.000 0.453 198 A N 2.521 125.112 122.820 -0.382 0.000 2.484 198 A HA 0.047 4.360 4.320 -0.013 0.000 0.268 198 A C -0.116 177.446 177.584 -0.037 0.000 1.114 198 A CA -0.237 51.461 52.037 -0.566 0.000 0.780 198 A CB -0.272 18.226 19.000 -0.837 0.000 1.061 198 A HN 0.736 nan 8.150 nan 0.000 0.505 199 D N 2.703 123.121 120.400 0.029 0.000 2.325 199 D HA 0.371 5.003 4.640 -0.013 0.000 0.251 199 D C 0.136 176.521 176.300 0.141 0.000 1.196 199 D CA 0.125 54.212 54.000 0.144 0.000 0.866 199 D CB 0.316 41.223 40.800 0.178 0.000 1.101 199 D HN 0.476 nan 8.370 nan 0.000 0.476 200 L N 3.315 124.528 121.223 -0.017 0.000 2.461 200 L HA 0.133 4.466 4.340 -0.013 0.000 0.272 200 L C 0.697 177.152 176.870 -0.692 0.000 1.197 200 L CA -0.246 54.357 54.840 -0.395 0.000 0.836 200 L CB 0.317 42.050 42.059 -0.543 0.000 1.105 200 L HN 0.432 nan 8.230 nan 0.000 0.477 201 N N 0.289 118.506 118.700 -0.804 0.000 2.546 201 N HA 0.148 4.881 4.740 -0.013 0.000 0.238 201 N C 0.365 175.511 175.510 -0.606 0.000 0.984 201 N CA -0.310 52.273 53.050 -0.779 0.000 0.935 201 N CB 0.468 38.580 38.487 -0.625 0.000 1.122 201 N HN 0.425 nan 8.380 nan 0.000 0.510 202 H N 1.165 120.004 119.070 -0.386 0.000 2.546 202 H HA 0.039 4.587 4.556 -0.013 0.000 0.277 202 H C 1.157 176.372 175.328 -0.188 0.000 1.004 202 H CA 0.595 56.321 56.048 -0.536 0.000 1.231 202 H CB 0.257 29.297 29.762 -1.202 0.000 1.382 202 H HN 0.515 nan 8.280 nan 0.000 0.580 203 N N 0.656 119.381 118.700 0.040 0.000 2.457 203 N HA -0.119 4.614 4.740 -0.013 0.000 0.180 203 N C 0.185 175.725 175.510 0.049 0.000 1.050 203 N CA 0.081 53.202 53.050 0.117 0.000 0.906 203 N CB -0.020 38.570 38.487 0.171 0.000 0.968 203 N HN 0.179 nan 8.380 nan 0.000 0.445 204 N N 0.330 119.004 118.700 -0.043 0.000 2.420 204 N HA 0.027 4.759 4.740 -0.013 0.000 0.262 204 N C 0.245 175.742 175.510 -0.022 0.000 1.144 204 N CA 0.198 53.213 53.050 -0.057 0.000 0.952 204 N CB 0.895 39.293 38.487 -0.149 0.000 1.081 204 N HN 0.039 nan 8.380 nan 0.000 0.480 205 S N 2.349 118.061 115.700 0.022 0.000 2.383 205 S HA -0.139 4.323 4.470 -0.013 0.000 0.229 205 S C 1.825 176.452 174.600 0.044 0.000 1.030 205 S CA 1.301 59.533 58.200 0.054 0.000 1.002 205 S CB -0.013 63.221 63.200 0.056 0.000 0.829 205 S HN 0.675 nan 8.310 nan 0.000 0.467 206 S N 1.124 116.824 115.700 0.000 0.000 2.368 206 S HA -0.061 4.401 4.470 -0.013 0.000 0.225 206 S C 2.023 176.627 174.600 0.008 0.000 1.030 206 S CA 1.114 59.311 58.200 -0.004 0.000 0.999 206 S CB -0.427 62.736 63.200 -0.062 0.000 0.844 206 S HN 0.348 nan 8.310 nan 0.000 0.459 207 V N 2.128 122.000 119.914 -0.071 0.000 2.307 207 V HA -0.189 3.924 4.120 -0.013 0.000 0.245 207 V C 2.300 178.427 176.094 0.054 0.000 1.045 207 V CA 2.118 64.360 62.300 -0.096 0.000 1.024 207 V CB -0.793 30.838 31.823 -0.319 0.000 0.651 207 V HN 0.477 nan 8.190 nan 0.000 0.449 208 D N 0.168 120.618 120.400 0.083 0.000 2.106 208 D HA -0.188 4.444 4.640 -0.013 0.000 0.191 208 D C 1.926 178.414 176.300 0.313 0.000 0.997 208 D CA 1.996 56.173 54.000 0.295 0.000 0.834 208 D CB -0.131 40.856 40.800 0.313 0.000 0.956 208 D HN 0.203 nan 8.370 nan 0.000 0.448 209 V N -0.228 119.813 119.914 0.212 0.000 2.548 209 V HA -0.170 3.942 4.120 -0.013 0.000 0.249 209 V C 2.019 178.224 176.094 0.184 0.000 1.055 209 V CA 1.594 63.998 62.300 0.174 0.000 1.065 209 V CB -0.892 31.004 31.823 0.121 0.000 0.681 209 V HN 0.344 nan 8.190 nan 0.000 0.462 210 Y N 0.870 121.215 120.300 0.075 0.000 2.097 210 Y HA -0.228 4.315 4.550 -0.013 0.000 0.282 210 Y C 2.153 178.123 175.900 0.116 0.000 1.152 210 Y CA 1.779 59.921 58.100 0.070 0.000 1.136 210 Y CB -0.297 38.176 38.460 0.022 0.000 0.975 210 Y HN 0.156 nan 8.280 nan 0.000 0.498 211 L N -0.029 121.231 121.223 0.062 0.000 2.141 211 L HA -0.179 4.153 4.340 -0.013 0.000 0.209 211 L C 2.365 179.409 176.870 0.290 0.000 1.094 211 L CA 1.492 56.376 54.840 0.073 0.000 0.763 211 L CB -0.438 41.756 42.059 0.225 0.000 0.908 211 L HN 0.153 nan 8.230 nan 0.000 0.437 212 K N -0.334 120.246 120.400 0.299 0.000 2.155 212 K HA -0.121 4.192 4.320 -0.013 0.000 0.203 212 K C 1.603 178.210 176.600 0.011 0.000 1.052 212 K CA 1.046 57.450 56.287 0.194 0.000 0.948 212 K CB -0.018 32.571 32.500 0.149 0.000 0.728 212 K HN 0.204 nan 8.250 nan 0.000 0.448 213 D N 0.753 121.144 120.400 -0.015 0.000 2.149 213 D HA -0.085 4.548 4.640 -0.013 0.000 0.201 213 D C 1.829 178.078 176.300 -0.084 0.000 0.972 213 D CA 1.068 55.022 54.000 -0.076 0.000 0.835 213 D CB -0.112 40.661 40.800 -0.044 0.000 0.966 213 D HN 0.162 nan 8.370 nan 0.000 0.476 214 A N 0.892 123.660 122.820 -0.086 0.000 1.858 214 A HA -0.172 4.141 4.320 -0.013 0.000 0.216 214 A C 2.238 179.918 177.584 0.160 0.000 1.190 214 A CA 1.040 53.096 52.037 0.033 0.000 0.617 214 A CB -0.731 18.333 19.000 0.108 0.000 0.827 214 A HN 0.197 nan 8.150 nan 0.000 0.443 215 I N -0.124 120.483 120.570 0.061 0.000 2.286 215 I HA -0.198 3.965 4.170 -0.013 0.000 0.248 215 I C 2.178 178.272 176.117 -0.038 0.000 1.115 215 I CA 1.641 62.862 61.300 -0.131 0.000 1.392 215 I CB -0.285 37.507 38.000 -0.347 0.000 1.065 215 I HN 0.261 nan 8.210 nan 0.000 0.418 216 K N -0.441 119.906 120.400 -0.088 0.000 2.152 216 K HA -0.234 4.078 4.320 -0.013 0.000 0.206 216 K C 2.167 178.774 176.600 0.012 0.000 1.048 216 K CA 1.902 58.143 56.287 -0.077 0.000 0.933 216 K CB -0.318 31.963 32.500 -0.365 0.000 0.721 216 K HN 0.423 nan 8.250 nan 0.000 0.447 217 M N -0.374 119.178 119.600 -0.081 0.000 2.086 217 M HA -0.189 4.284 4.480 -0.013 0.000 0.261 217 M C 1.473 177.652 176.300 -0.203 0.000 1.067 217 M CA 1.825 57.014 55.300 -0.185 0.000 1.116 217 M CB -0.179 32.212 32.600 -0.349 0.000 1.348 217 M HN 0.210 nan 8.290 nan 0.000 0.407 218 W N 0.622 121.920 121.300 -0.003 0.000 2.374 218 W HA -0.124 4.529 4.660 -0.011 0.000 0.288 218 W C 2.030 178.586 176.519 0.061 0.000 1.218 218 W CA 0.651 58.000 57.345 0.006 0.000 1.245 218 W CB -0.412 29.030 29.460 -0.029 0.000 1.126 218 W HN 0.220 nan 8.180 nan 0.000 0.545 219 L N -0.241 121.119 121.223 0.229 0.000 2.093 219 L HA -0.198 4.135 4.340 -0.013 0.000 0.208 219 L C 1.860 178.827 176.870 0.163 0.000 1.085 219 L CA 1.078 56.029 54.840 0.187 0.000 0.755 219 L CB -0.745 41.423 42.059 0.182 0.000 0.904 219 L HN -0.095 nan 8.230 nan 0.000 0.435 220 D N 0.220 120.711 120.400 0.151 0.000 2.219 220 D HA -0.090 4.542 4.640 -0.013 0.000 0.205 220 D C 2.187 178.545 176.300 0.096 0.000 0.970 220 D CA 0.986 55.051 54.000 0.107 0.000 0.851 220 D CB 0.004 40.856 40.800 0.087 0.000 0.943 220 D HN 0.296 nan 8.370 nan 0.000 0.488 221 L N -0.497 120.800 121.223 0.123 0.000 2.622 221 L HA 0.099 4.432 4.340 -0.013 0.000 0.233 221 L C 1.429 178.440 176.870 0.236 0.000 1.156 221 L CA 0.519 55.471 54.840 0.187 0.000 0.866 221 L CB -0.148 42.063 42.059 0.255 0.000 0.980 221 L HN 0.146 nan 8.230 nan 0.000 0.448 222 G N 0.030 108.955 108.800 0.209 0.000 2.163 222 G HA2 -0.240 3.712 3.960 -0.013 0.000 0.213 222 G HA3 -0.240 3.712 3.960 -0.013 0.000 0.213 222 G C 0.335 175.385 174.900 0.250 0.000 0.991 222 G CA 0.019 45.242 45.100 0.205 0.000 0.653 222 G HN 0.198 nan 8.290 nan 0.000 0.518 223 V N -1.671 118.412 119.914 0.282 0.000 2.843 223 V HA 0.533 4.646 4.120 -0.013 0.000 0.305 223 V C 0.898 177.143 176.094 0.252 0.000 1.065 223 V CA 0.691 63.155 62.300 0.274 0.000 1.116 223 V CB 1.311 33.322 31.823 0.313 0.000 0.968 223 V HN 0.136 nan 8.190 nan 0.000 0.487 224 D N 2.715 123.290 120.400 0.292 0.000 2.389 224 D HA 0.311 4.943 4.640 -0.013 0.000 0.206 224 D C 0.703 177.241 176.300 0.396 0.000 1.055 224 D CA 1.247 55.450 54.000 0.339 0.000 0.856 224 D CB 1.218 42.249 40.800 0.385 0.000 0.957 224 D HN 0.940 nan 8.370 nan 0.000 0.509 225 G N 0.339 109.302 108.800 0.272 0.000 2.646 225 G HA2 0.588 4.541 3.960 -0.013 0.000 0.291 225 G HA3 0.588 4.541 3.960 -0.013 0.000 0.291 225 G C -1.722 173.185 174.900 0.011 0.000 1.445 225 G CA -0.653 44.525 45.100 0.131 0.000 0.814 225 G HN -0.002 nan 8.290 nan 0.000 0.495 226 I N 0.668 121.150 120.570 -0.145 0.000 2.534 226 I HA 0.458 4.621 4.170 -0.013 0.000 0.288 226 I C -0.375 175.403 176.117 -0.565 0.000 1.077 226 I CA -0.900 60.268 61.300 -0.221 0.000 1.051 226 I CB 2.372 40.293 38.000 -0.130 0.000 1.234 226 I HN 0.243 nan 8.210 nan 0.000 0.425 227 R N 6.096 126.198 120.500 -0.663 0.000 2.265 227 R HA 0.502 4.834 4.340 -0.013 0.000 0.328 227 R C -1.494 174.593 176.300 -0.356 0.000 0.969 227 R CA -0.544 54.929 56.100 -1.045 0.000 0.832 227 R CB 1.442 30.990 30.300 -1.253 0.000 1.139 227 R HN 0.425 nan 8.270 nan 0.000 0.457 228 V N 4.653 124.426 119.914 -0.235 0.000 2.432 228 V HA 0.051 4.164 4.120 -0.013 0.000 0.271 228 V C 0.534 176.650 176.094 0.035 0.000 1.046 228 V CA -0.626 61.685 62.300 0.019 0.000 0.945 228 V CB 1.213 33.098 31.823 0.104 0.000 0.992 228 V HN 0.681 nan 8.190 nan 0.000 0.471 229 D N 4.323 124.765 120.400 0.070 0.000 2.341 229 D HA 0.452 5.084 4.640 -0.013 0.000 0.245 229 D C 0.787 177.133 176.300 0.077 0.000 1.106 229 D CA 0.571 54.617 54.000 0.076 0.000 0.905 229 D CB 0.943 41.772 40.800 0.048 0.000 1.202 229 D HN 1.096 nan 8.370 nan 0.000 0.426 230 A N 2.294 125.171 122.820 0.094 0.000 2.560 230 A HA -0.168 4.144 4.320 -0.013 0.000 0.299 230 A C 1.433 179.027 177.584 0.016 0.000 1.484 230 A CA 0.952 53.058 52.037 0.116 0.000 0.749 230 A CB -2.343 16.764 19.000 0.179 0.000 1.072 230 A HN 1.125 nan 8.150 nan 0.000 0.426 231 V N -1.910 117.961 119.914 -0.072 0.000 2.913 231 V HA -0.098 4.015 4.120 -0.013 0.000 0.260 231 V C 1.845 177.668 176.094 -0.451 0.000 1.098 231 V CA 2.391 64.581 62.300 -0.184 0.000 1.121 231 V CB -0.562 31.125 31.823 -0.226 0.000 0.714 231 V HN 0.674 nan 8.190 nan 0.000 0.487 232 K N -0.746 119.227 120.400 -0.711 0.000 2.432 232 K HA -0.051 4.261 4.320 -0.013 0.000 0.196 232 K C 1.374 177.436 176.600 -0.897 0.000 1.038 232 K CA 0.784 56.346 56.287 -1.208 0.000 0.986 232 K CB -0.063 31.391 32.500 -1.744 0.000 0.782 232 K HN 0.665 nan 8.250 nan 0.000 0.485 233 H N -0.685 118.219 119.070 -0.276 0.000 2.528 233 H HA 0.256 4.804 4.556 -0.013 0.000 0.282 233 H C -0.235 175.004 175.328 -0.148 0.000 1.097 233 H CA 0.067 55.999 56.048 -0.194 0.000 1.121 233 H CB 0.290 29.970 29.762 -0.137 0.000 1.590 233 H HN 0.115 nan 8.280 nan 0.000 0.553 234 M N 0.613 120.177 119.600 -0.061 0.000 2.572 234 M HA 0.365 4.838 4.480 -0.013 0.000 0.299 234 M C -2.651 173.657 176.300 0.014 0.000 1.205 234 M CA -1.923 53.351 55.300 -0.044 0.000 0.876 234 M CB 2.840 35.419 32.600 -0.034 0.000 1.728 234 M HN -0.213 nan 8.290 nan 0.000 0.458 235 P HA 0.006 nan 4.420 nan 0.000 0.267 235 P C -0.012 177.466 177.300 0.296 0.000 1.205 235 P CA 0.024 63.226 63.100 0.170 0.000 0.765 235 P CB 0.275 32.115 31.700 0.233 0.000 0.828 236 F N 4.367 124.441 119.950 0.207 0.000 2.091 236 F HA -0.181 4.339 4.527 -0.013 0.000 0.299 236 F C 2.171 178.070 175.800 0.166 0.000 1.103 236 F CA 2.557 60.722 58.000 0.276 0.000 1.228 236 F CB -0.938 38.243 39.000 0.301 0.000 0.984 236 F HN 0.377 nan 8.300 nan 0.000 0.477 237 G N -0.851 108.178 108.800 0.382 0.000 2.442 237 G HA2 -0.361 3.591 3.960 -0.013 0.000 0.219 237 G HA3 -0.361 3.591 3.960 -0.013 0.000 0.219 237 G C 1.424 176.390 174.900 0.110 0.000 1.141 237 G CA 0.794 46.038 45.100 0.240 0.000 0.763 237 G HN 0.635 nan 8.290 nan 0.000 0.554 238 W N 1.209 122.534 121.300 0.043 0.000 2.379 238 W HA -0.030 4.622 4.660 -0.013 0.000 0.307 238 W C 2.819 179.319 176.519 -0.031 0.000 1.200 238 W CA 1.598 58.950 57.345 0.011 0.000 1.297 238 W CB -0.147 29.287 29.460 -0.044 0.000 1.140 238 W HN 0.281 nan 8.180 nan 0.000 0.507 239 Q N 0.151 119.873 119.800 -0.130 0.000 2.124 239 Q HA -0.252 4.080 4.340 -0.013 0.000 0.202 239 Q C 2.206 177.984 176.000 -0.371 0.000 0.977 239 Q CA 1.771 57.417 55.803 -0.263 0.000 0.850 239 Q CB -0.450 28.294 28.738 0.010 0.000 0.901 239 Q HN 0.325 nan 8.270 nan 0.000 0.429 240 K N 0.621 120.733 120.400 -0.479 0.000 2.148 240 K HA -0.134 4.178 4.320 -0.013 0.000 0.204 240 K C 2.236 178.653 176.600 -0.305 0.000 1.050 240 K CA 1.490 57.499 56.287 -0.463 0.000 0.942 240 K CB 0.027 32.215 32.500 -0.520 0.000 0.724 240 K HN 0.198 nan 8.250 nan 0.000 0.446 241 S N -0.179 115.338 115.700 -0.304 0.000 2.414 241 S HA -0.119 4.343 4.470 -0.013 0.000 0.227 241 S C 1.840 176.252 174.600 -0.313 0.000 1.022 241 S CA 0.367 58.414 58.200 -0.255 0.000 0.958 241 S CB -0.493 62.586 63.200 -0.200 0.000 0.797 241 S HN 0.385 nan 8.310 nan 0.000 0.493 242 F N 2.300 121.826 119.950 -0.708 0.000 2.146 242 F HA 0.106 4.626 4.527 -0.013 0.000 0.298 242 F C 2.267 177.839 175.800 -0.380 0.000 1.096 242 F CA 1.276 58.880 58.000 -0.661 0.000 1.275 242 F CB -0.318 38.052 39.000 -1.051 0.000 1.008 242 F HN 0.091 nan 8.300 nan 0.000 0.480 243 M N 0.354 119.775 119.600 -0.299 0.000 2.175 243 M HA -0.092 4.381 4.480 -0.013 0.000 0.264 243 M C 2.525 178.662 176.300 -0.270 0.000 1.063 243 M CA 1.525 56.641 55.300 -0.306 0.000 1.119 243 M CB -1.982 30.480 32.600 -0.231 0.000 1.377 243 M HN 0.301 nan 8.290 nan 0.000 0.415 244 A N -0.328 122.355 122.820 -0.229 0.000 1.972 244 A HA -0.136 4.176 4.320 -0.013 0.000 0.219 244 A C 2.323 179.811 177.584 -0.159 0.000 1.169 244 A CA 2.155 54.092 52.037 -0.166 0.000 0.635 244 A CB -1.058 17.863 19.000 -0.133 0.000 0.810 244 A HN 0.475 nan 8.150 nan 0.000 0.446 245 T N 0.378 114.802 114.554 -0.216 0.000 2.708 245 T HA -0.112 4.230 4.350 -0.013 0.000 0.266 245 T C 1.798 176.383 174.700 -0.190 0.000 1.037 245 T CA 1.595 63.572 62.100 -0.204 0.000 1.146 245 T CB -0.401 68.311 68.868 -0.259 0.000 0.865 245 T HN 0.449 nan 8.240 nan 0.000 0.435 246 I N 1.484 121.866 120.570 -0.313 0.000 2.142 246 I HA -0.185 3.978 4.170 -0.013 0.000 0.240 246 I C 2.371 178.436 176.117 -0.087 0.000 1.078 246 I CA 1.064 62.231 61.300 -0.222 0.000 1.343 246 I CB -0.364 37.426 38.000 -0.350 0.000 1.046 246 I HN 0.159 nan 8.210 nan 0.000 0.405 247 N N 0.878 119.514 118.700 -0.107 0.000 2.309 247 N HA -0.118 4.614 4.740 -0.013 0.000 0.182 247 N C 1.362 176.861 175.510 -0.019 0.000 1.018 247 N CA 0.960 53.978 53.050 -0.053 0.000 0.876 247 N CB -0.463 37.986 38.487 -0.063 0.000 0.972 247 N HN 0.330 nan 8.380 nan 0.000 0.434 248 N N -0.503 118.188 118.700 -0.015 0.000 2.467 248 N HA -0.043 4.690 4.740 -0.013 0.000 0.184 248 N C 1.004 176.558 175.510 0.074 0.000 1.106 248 N CA 0.189 53.247 53.050 0.014 0.000 0.892 248 N CB 0.230 38.717 38.487 0.001 0.000 0.969 248 N HN 0.458 nan 8.380 nan 0.000 0.454 249 Y N 0.206 120.463 120.300 -0.073 0.000 2.624 249 Y HA 0.300 4.843 4.550 -0.013 0.000 0.260 249 Y C -0.099 175.773 175.900 -0.046 0.000 1.090 249 Y CA 0.181 58.245 58.100 -0.061 0.000 1.347 249 Y CB 0.707 39.118 38.460 -0.081 0.000 1.349 249 Y HN -0.311 nan 8.280 nan 0.000 0.502 250 K N 1.965 122.252 120.400 -0.188 0.000 2.803 250 K HA 0.288 4.600 4.320 -0.013 0.000 0.229 250 K C -2.964 173.593 176.600 -0.071 0.000 1.084 250 K CA -2.247 53.895 56.287 -0.241 0.000 1.063 250 K CB 1.572 33.857 32.500 -0.358 0.000 1.254 250 K HN 0.017 nan 8.250 nan 0.000 0.551 251 P HA 0.035 nan 4.420 nan 0.000 0.271 251 P C -0.506 176.816 177.300 0.038 0.000 1.226 251 P CA -0.294 62.806 63.100 -0.001 0.000 0.765 251 P CB 1.013 32.724 31.700 0.018 0.000 0.835 252 V N 1.091 121.037 119.914 0.054 0.000 3.078 252 V HA 0.502 4.615 4.120 -0.013 0.000 0.311 252 V C -0.393 175.793 176.094 0.154 0.000 1.138 252 V CA -1.542 60.837 62.300 0.130 0.000 1.007 252 V CB 1.811 33.706 31.823 0.119 0.000 1.045 252 V HN 0.377 nan 8.190 nan 0.000 0.432 253 F N 2.128 122.111 119.950 0.054 0.000 2.557 253 F HA 0.495 5.014 4.527 -0.014 0.000 0.384 253 F C 0.363 176.135 175.800 -0.047 0.000 1.057 253 F CA 0.984 58.968 58.000 -0.027 0.000 1.169 253 F CB 0.274 39.158 39.000 -0.193 0.000 1.070 253 F HN 0.761 nan 8.300 nan 0.000 0.554 254 T N 7.890 122.177 114.554 -0.445 0.000 2.861 254 T HA 0.577 4.920 4.350 -0.013 0.000 0.287 254 T C -1.072 173.367 174.700 -0.434 0.000 1.003 254 T CA -0.363 61.499 62.100 -0.397 0.000 0.977 254 T CB 1.135 69.878 68.868 -0.207 0.000 0.996 254 T HN 0.475 nan 8.240 nan 0.000 0.448 255 F N -0.552 119.057 119.950 -0.568 0.000 2.613 255 F HA 0.907 5.426 4.527 -0.014 0.000 0.310 255 F C 0.035 175.741 175.800 -0.157 0.000 1.085 255 F CA -1.258 56.504 58.000 -0.397 0.000 0.945 255 F CB 1.194 39.882 39.000 -0.520 0.000 1.298 255 F HN 0.743 nan 8.300 nan 0.000 0.455 256 G N 0.062 108.929 108.800 0.112 0.000 2.644 256 G HA2 0.533 4.486 3.960 -0.013 0.000 0.307 256 G HA3 0.533 4.486 3.960 -0.013 0.000 0.307 256 G C -2.065 172.975 174.900 0.234 0.000 1.250 256 G CA -0.893 44.272 45.100 0.109 0.000 0.996 256 G HN 0.901 nan 8.290 nan 0.000 0.489 257 E N -0.130 120.214 120.200 0.240 0.000 2.129 257 E HA 0.321 4.663 4.350 -0.013 0.000 0.268 257 E C -1.554 175.253 176.600 0.344 0.000 0.900 257 E CA -0.895 55.736 56.400 0.385 0.000 0.755 257 E CB 1.320 31.257 29.700 0.395 0.000 1.117 257 E HN 0.427 nan 8.360 nan 0.000 0.410 258 W N 8.100 129.524 121.300 0.207 0.000 2.591 258 W HA 0.267 4.919 4.660 -0.014 0.000 0.311 258 W C -1.813 174.748 176.519 0.069 0.000 1.003 258 W CA -1.523 55.888 57.345 0.110 0.000 1.332 258 W CB 0.384 29.892 29.460 0.080 0.000 1.272 258 W HN 0.501 nan 8.180 nan 0.000 0.412 259 F N 5.782 125.708 119.950 -0.039 0.000 2.563 259 F HA 0.350 4.868 4.527 -0.015 0.000 0.363 259 F C -0.484 175.203 175.800 -0.188 0.000 1.123 259 F CA 0.794 58.451 58.000 -0.571 0.000 1.307 259 F CB 0.632 39.390 39.000 -0.404 0.000 1.115 259 F HN 0.169 nan 8.300 nan 0.000 0.592 260 L N 5.495 126.138 121.223 -0.967 0.000 2.436 260 L HA 0.486 4.819 4.340 -0.013 0.000 0.268 260 L C 0.395 176.833 176.870 -0.720 0.000 0.974 260 L CA -0.900 53.639 54.840 -0.503 0.000 0.826 260 L CB 1.720 43.546 42.059 -0.388 0.000 1.291 260 L HN 0.779 nan 8.230 nan 0.000 0.406 261 G N 1.491 110.124 108.800 -0.279 0.000 2.563 261 G HA2 0.422 4.375 3.960 -0.013 0.000 0.283 261 G HA3 0.422 4.375 3.960 -0.013 0.000 0.283 261 G C -0.188 174.667 174.900 -0.075 0.000 1.309 261 G CA -0.505 44.541 45.100 -0.089 0.000 1.022 261 G HN 0.278 nan 8.290 nan 0.000 0.501 262 V N 1.788 121.699 119.914 -0.006 0.000 2.585 262 V HA 0.045 4.157 4.120 -0.013 0.000 0.296 262 V C 0.808 176.891 176.094 -0.018 0.000 1.035 262 V CA 0.222 62.516 62.300 -0.010 0.000 1.084 262 V CB 0.772 32.601 31.823 0.010 0.000 0.953 262 V HN 0.912 nan 8.190 nan 0.000 0.483 263 N N 1.780 120.463 118.700 -0.029 0.000 2.828 263 N HA -0.189 4.544 4.740 -0.013 0.000 0.248 263 N C 0.364 175.853 175.510 -0.035 0.000 1.044 263 N CA 1.435 54.468 53.050 -0.028 0.000 0.851 263 N CB -0.539 37.937 38.487 -0.018 0.000 1.136 263 N HN 0.959 nan 8.380 nan 0.000 0.572 264 E N 0.755 120.922 120.200 -0.055 0.000 2.200 264 E HA 0.468 4.810 4.350 -0.013 0.000 0.283 264 E C -0.415 176.118 176.600 -0.111 0.000 1.015 264 E CA -0.250 56.111 56.400 -0.065 0.000 0.819 264 E CB 0.654 30.315 29.700 -0.065 0.000 1.081 264 E HN 0.205 nan 8.360 nan 0.000 0.397 265 I N 3.415 123.938 120.570 -0.079 0.000 2.447 265 I HA 0.172 4.335 4.170 -0.013 0.000 0.287 265 I C -0.500 175.588 176.117 -0.049 0.000 1.023 265 I CA -0.685 60.565 61.300 -0.083 0.000 1.083 265 I CB 2.058 40.050 38.000 -0.013 0.000 1.245 265 I HN 0.351 nan 8.210 nan 0.000 0.434 266 S N 7.656 123.298 115.700 -0.097 0.000 2.449 266 S HA 0.513 4.975 4.470 -0.013 0.000 0.310 266 S C -1.728 172.903 174.600 0.051 0.000 1.096 266 S CA -1.646 56.540 58.200 -0.025 0.000 1.095 266 S CB 1.594 64.759 63.200 -0.059 0.000 1.007 266 S HN 0.436 nan 8.310 nan 0.000 0.474 267 P HA -0.039 nan 4.420 nan 0.000 0.219 267 P C 0.613 177.964 177.300 0.086 0.000 1.150 267 P CA 1.060 64.226 63.100 0.110 0.000 0.814 267 P CB 0.219 31.967 31.700 0.081 0.000 0.787 268 E N -0.747 119.495 120.200 0.069 0.000 2.107 268 E HA -0.174 4.169 4.350 -0.013 0.000 0.191 268 E C 2.134 178.581 176.600 -0.254 0.000 0.982 268 E CA 0.832 57.272 56.400 0.066 0.000 0.809 268 E CB -1.234 28.639 29.700 0.288 0.000 0.756 268 E HN 0.298 nan 8.360 nan 0.000 0.459 269 Y N 0.806 120.624 120.300 -0.802 0.000 2.097 269 Y HA -0.316 4.226 4.550 -0.013 0.000 0.282 269 Y C 1.952 177.511 175.900 -0.568 0.000 1.152 269 Y CA 2.248 59.578 58.100 -1.282 0.000 1.136 269 Y CB -0.374 37.392 38.460 -1.157 0.000 0.975 269 Y HN 0.162 nan 8.280 nan 0.000 0.498 270 H N -0.899 118.150 119.070 -0.036 0.000 2.389 270 H HA -0.122 4.426 4.556 -0.013 0.000 0.299 270 H C 2.339 177.660 175.328 -0.011 0.000 1.081 270 H CA 1.475 57.500 56.048 -0.039 0.000 1.345 270 H CB -0.104 29.631 29.762 -0.045 0.000 1.393 270 H HN 0.441 nan 8.280 nan 0.000 0.520 271 Q N -0.131 119.733 119.800 0.107 0.000 2.061 271 Q HA -0.194 4.138 4.340 -0.013 0.000 0.204 271 Q C 1.822 177.913 176.000 0.152 0.000 0.984 271 Q CA 1.618 57.478 55.803 0.096 0.000 0.846 271 Q CB -0.128 28.649 28.738 0.064 0.000 0.902 271 Q HN 0.445 nan 8.270 nan 0.000 0.421 272 F N 0.335 120.311 119.950 0.044 0.000 2.069 272 F HA -0.219 4.300 4.527 -0.013 0.000 0.298 272 F C 2.057 177.936 175.800 0.131 0.000 1.113 272 F CA 1.662 59.787 58.000 0.208 0.000 1.214 272 F CB -0.488 38.610 39.000 0.163 0.000 0.978 272 F HN 0.141 nan 8.300 nan 0.000 0.474 273 A N -0.024 122.896 122.820 0.166 0.000 2.019 273 A HA -0.203 4.110 4.320 -0.013 0.000 0.219 273 A C 1.854 179.494 177.584 0.093 0.000 1.164 273 A CA 1.949 54.055 52.037 0.115 0.000 0.644 273 A CB -0.740 18.357 19.000 0.162 0.000 0.805 273 A HN 0.530 nan 8.150 nan 0.000 0.449 274 N N -0.680 118.087 118.700 0.110 0.000 2.415 274 N HA 0.011 4.743 4.740 -0.013 0.000 0.176 274 N C 1.142 176.692 175.510 0.067 0.000 1.042 274 N CA 1.055 54.164 53.050 0.100 0.000 0.902 274 N CB 0.084 38.633 38.487 0.103 0.000 0.986 274 N HN 0.690 nan 8.380 nan 0.000 0.447 275 E N -0.878 119.367 120.200 0.076 0.000 2.541 275 E HA 0.093 4.435 4.350 -0.013 0.000 0.219 275 E C 1.141 177.804 176.600 0.105 0.000 0.922 275 E CA 0.033 56.513 56.400 0.134 0.000 1.095 275 E CB 0.431 30.254 29.700 0.205 0.000 1.112 275 E HN 0.210 nan 8.360 nan 0.000 0.516 276 S N -0.397 115.193 115.700 -0.183 0.000 2.489 276 S HA 0.105 4.567 4.470 -0.013 0.000 0.228 276 S C 1.738 176.072 174.600 -0.443 0.000 0.995 276 S CA 0.758 58.566 58.200 -0.654 0.000 0.934 276 S CB 0.349 62.727 63.200 -1.370 0.000 0.771 276 S HN 0.326 nan 8.310 nan 0.000 0.522 277 G N 1.191 109.837 108.800 -0.256 0.000 2.195 277 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.224 277 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.224 277 G C -0.038 174.773 174.900 -0.149 0.000 0.990 277 G CA 0.146 45.136 45.100 -0.185 0.000 0.639 277 G HN 0.866 nan 8.290 nan 0.000 0.514 278 M N 0.142 119.642 119.600 -0.167 0.000 2.690 278 M HA 0.850 5.323 4.480 -0.013 0.000 0.302 278 M C 0.412 176.690 176.300 -0.036 0.000 1.234 278 M CA -0.299 54.944 55.300 -0.095 0.000 0.853 278 M CB 2.024 34.600 32.600 -0.039 0.000 1.748 278 M HN 0.580 nan 8.290 nan 0.000 0.469 279 S N 1.225 116.907 115.700 -0.031 0.000 2.690 279 S HA 0.871 5.334 4.470 -0.013 0.000 0.285 279 S C -0.465 174.193 174.600 0.096 0.000 1.135 279 S CA -0.841 57.368 58.200 0.015 0.000 1.020 279 S CB 1.045 64.234 63.200 -0.019 0.000 1.159 279 S HN 0.762 nan 8.310 nan 0.000 0.534 280 L N -0.097 121.172 121.223 0.077 0.000 2.350 280 L HA 0.492 4.824 4.340 -0.013 0.000 0.260 280 L C -0.840 176.156 176.870 0.210 0.000 1.015 280 L CA -1.052 53.892 54.840 0.173 0.000 0.821 280 L CB 1.726 43.825 42.059 0.066 0.000 1.370 280 L HN 0.599 nan 8.230 nan 0.000 0.416 281 L N 1.694 123.153 121.223 0.393 0.000 2.534 281 L HA 0.018 4.350 4.340 -0.013 0.000 0.271 281 L C 0.092 177.286 176.870 0.540 0.000 1.178 281 L CA 0.131 55.247 54.840 0.459 0.000 0.907 281 L CB 0.116 42.491 42.059 0.526 0.000 1.164 281 L HN 0.514 nan 8.230 nan 0.000 0.482 282 D N 3.139 123.773 120.400 0.390 0.000 2.508 282 D HA -0.006 4.627 4.640 -0.013 0.000 0.224 282 D C 0.720 177.163 176.300 0.238 0.000 1.171 282 D CA 0.092 54.297 54.000 0.342 0.000 1.006 282 D CB 0.231 41.077 40.800 0.078 0.000 1.073 282 D HN 0.318 nan 8.370 nan 0.000 0.513 283 Y N 1.453 121.988 120.300 0.391 0.000 2.373 283 Y HA -0.065 4.478 4.550 -0.012 0.000 0.293 283 Y C 2.539 178.448 175.900 0.014 0.000 1.129 283 Y CA 0.720 58.912 58.100 0.153 0.000 1.226 283 Y CB 0.095 38.597 38.460 0.071 0.000 1.000 283 Y HN 0.287 nan 8.280 nan 0.000 0.549 284 R N -0.247 120.376 120.500 0.206 0.000 2.073 284 R HA -0.227 4.105 4.340 -0.013 0.000 0.234 284 R C 2.166 178.567 176.300 0.168 0.000 1.134 284 R CA 1.875 58.048 56.100 0.121 0.000 0.952 284 R CB -0.694 29.708 30.300 0.170 0.000 0.850 284 R HN 0.373 nan 8.270 nan 0.000 0.433 285 F N 0.867 120.856 119.950 0.064 0.000 2.075 285 F HA -0.187 4.331 4.527 -0.015 0.000 0.297 285 F C 2.230 177.988 175.800 -0.069 0.000 1.113 285 F CA 1.855 59.866 58.000 0.020 0.000 1.218 285 F CB -0.443 38.546 39.000 -0.018 0.000 0.984 285 F HN 0.138 nan 8.300 nan 0.000 0.472 286 A N -0.090 122.744 122.820 0.023 0.000 1.908 286 A HA -0.229 4.084 4.320 -0.013 0.000 0.218 286 A C 2.127 179.676 177.584 -0.058 0.000 1.181 286 A CA 1.769 53.681 52.037 -0.209 0.000 0.627 286 A CB -0.760 17.691 19.000 -0.915 0.000 0.818 286 A HN 0.542 nan 8.150 nan 0.000 0.445 287 Q N -0.599 119.184 119.800 -0.028 0.000 2.083 287 Q HA -0.145 4.187 4.340 -0.013 0.000 0.198 287 Q C 2.116 178.112 176.000 -0.008 0.000 0.969 287 Q CA 1.793 57.602 55.803 0.009 0.000 0.838 287 Q CB -0.370 28.369 28.738 0.002 0.000 0.900 287 Q HN 0.614 nan 8.270 nan 0.000 0.436 288 K N 1.134 121.512 120.400 -0.035 0.000 2.026 288 K HA -0.032 4.280 4.320 -0.013 0.000 0.208 288 K C 1.902 178.450 176.600 -0.086 0.000 1.048 288 K CA 1.405 57.650 56.287 -0.070 0.000 0.929 288 K CB -0.597 31.852 32.500 -0.084 0.000 0.713 288 K HN 0.129 nan 8.250 nan 0.000 0.439 289 A N 0.883 123.662 122.820 -0.069 0.000 1.917 289 A HA -0.215 4.097 4.320 -0.013 0.000 0.219 289 A C 2.137 179.875 177.584 0.256 0.000 1.182 289 A CA 1.961 54.064 52.037 0.111 0.000 0.633 289 A CB -0.517 18.608 19.000 0.208 0.000 0.819 289 A HN 0.385 nan 8.150 nan 0.000 0.448 290 R N -0.885 119.739 120.500 0.206 0.000 2.115 290 R HA -0.093 4.239 4.340 -0.013 0.000 0.230 290 R C 2.462 178.767 176.300 0.009 0.000 1.111 290 R CA 1.372 57.569 56.100 0.161 0.000 0.976 290 R CB -0.293 30.065 30.300 0.096 0.000 0.870 290 R HN 0.682 nan 8.270 nan 0.000 0.445 291 Q N 0.022 119.806 119.800 -0.026 0.000 2.084 291 Q HA -0.139 4.193 4.340 -0.013 0.000 0.202 291 Q C 2.137 178.060 176.000 -0.128 0.000 0.978 291 Q CA 1.585 57.344 55.803 -0.073 0.000 0.844 291 Q CB 0.087 28.780 28.738 -0.075 0.000 0.898 291 Q HN 0.189 nan 8.270 nan 0.000 0.426 292 V N -0.599 119.184 119.914 -0.218 0.000 2.379 292 V HA -0.148 3.964 4.120 -0.013 0.000 0.243 292 V C 1.573 177.391 176.094 -0.460 0.000 1.035 292 V CA 1.555 63.596 62.300 -0.432 0.000 1.035 292 V CB -0.321 31.068 31.823 -0.723 0.000 0.673 292 V HN 0.268 nan 8.190 nan 0.000 0.457 293 F N -0.743 119.219 119.950 0.021 0.000 2.698 293 F HA 0.194 4.713 4.527 -0.013 0.000 0.295 293 F C 2.404 178.293 175.800 0.149 0.000 1.124 293 F CA 0.677 58.758 58.000 0.136 0.000 1.426 293 F CB 0.142 39.312 39.000 0.283 0.000 1.120 293 F HN -0.069 nan 8.300 nan 0.000 0.583 294 R N -0.109 120.433 120.500 0.070 0.000 2.144 294 R HA 0.040 4.372 4.340 -0.013 0.000 0.195 294 R C 1.011 177.214 176.300 -0.161 0.000 1.077 294 R CA 0.723 56.669 56.100 -0.256 0.000 1.120 294 R CB 0.164 29.956 30.300 -0.847 0.000 1.060 294 R HN 0.021 nan 8.270 nan 0.000 0.520 295 D N 0.163 120.486 120.400 -0.130 0.000 2.355 295 D HA -0.018 4.615 4.640 -0.013 0.000 0.206 295 D C -0.178 176.081 176.300 -0.068 0.000 1.010 295 D CA 0.280 54.221 54.000 -0.098 0.000 0.875 295 D CB 0.055 40.802 40.800 -0.088 0.000 0.966 295 D HN 0.148 nan 8.370 nan 0.000 0.512 296 N N 0.799 119.456 118.700 -0.071 0.000 2.746 296 N HA -0.158 4.575 4.740 -0.013 0.000 0.250 296 N C 0.043 175.518 175.510 -0.058 0.000 1.055 296 N CA 1.055 54.065 53.050 -0.066 0.000 0.699 296 N CB -1.569 36.892 38.487 -0.044 0.000 0.919 296 N HN 0.228 nan 8.380 nan 0.000 0.548 297 T N -3.702 110.814 114.554 -0.064 0.000 3.129 297 T HA 0.371 4.714 4.350 -0.013 0.000 0.267 297 T C 0.068 174.735 174.700 -0.055 0.000 1.018 297 T CA -0.099 61.971 62.100 -0.050 0.000 0.903 297 T CB 0.779 69.622 68.868 -0.042 0.000 1.067 297 T HN 0.281 nan 8.240 nan 0.000 0.549 298 D N 0.854 121.209 120.400 -0.075 0.000 2.692 298 D HA 0.356 4.989 4.640 -0.013 0.000 0.290 298 D C -1.502 174.737 176.300 -0.101 0.000 1.281 298 D CA -0.442 53.514 54.000 -0.073 0.000 0.804 298 D CB 1.711 42.463 40.800 -0.080 0.000 1.331 298 D HN 0.291 nan 8.370 nan 0.000 0.432 299 N N -0.741 117.909 118.700 -0.083 0.000 3.091 299 N HA 0.265 4.998 4.740 -0.013 0.000 0.329 299 N C 0.741 176.166 175.510 -0.143 0.000 1.430 299 N CA -0.469 52.520 53.050 -0.101 0.000 0.755 299 N CB 0.174 38.655 38.487 -0.010 0.000 1.626 299 N HN 0.215 nan 8.380 nan 0.000 0.614 300 M N -0.743 118.747 119.600 -0.184 0.000 2.358 300 M HA -0.016 4.456 4.480 -0.013 0.000 0.264 300 M C 1.059 177.206 176.300 -0.255 0.000 1.064 300 M CA 1.349 56.493 55.300 -0.260 0.000 1.093 300 M CB -1.330 31.098 32.600 -0.287 0.000 1.401 300 M HN 0.541 nan 8.290 nan 0.000 0.440 301 Y N -0.012 120.242 120.300 -0.078 0.000 2.314 301 Y HA -0.047 4.496 4.550 -0.012 0.000 0.293 301 Y C 2.575 178.439 175.900 -0.060 0.000 1.129 301 Y CA 1.185 59.249 58.100 -0.059 0.000 1.201 301 Y CB -0.838 37.588 38.460 -0.057 0.000 0.999 301 Y HN 0.308 nan 8.280 nan 0.000 0.541 302 G N -0.242 108.586 108.800 0.046 0.000 2.402 302 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.216 302 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.216 302 G C 1.583 176.455 174.900 -0.047 0.000 1.162 302 G CA 0.827 45.922 45.100 -0.008 0.000 0.777 302 G HN 0.298 nan 8.290 nan 0.000 0.539 303 L N 0.885 122.043 121.223 -0.109 0.000 2.017 303 L HA 0.027 4.360 4.340 -0.013 0.000 0.208 303 L C 2.763 179.605 176.870 -0.047 0.000 1.073 303 L CA 2.479 57.241 54.840 -0.131 0.000 0.745 303 L CB -0.451 41.454 42.059 -0.257 0.000 0.894 303 L HN 0.280 nan 8.230 nan 0.000 0.432 304 K N -0.655 119.723 120.400 -0.036 0.000 2.032 304 K HA -0.221 4.092 4.320 -0.013 0.000 0.209 304 K C 1.904 178.528 176.600 0.040 0.000 1.048 304 K CA 1.626 57.922 56.287 0.014 0.000 0.927 304 K CB -0.278 32.225 32.500 0.005 0.000 0.712 304 K HN 0.413 nan 8.250 nan 0.000 0.441 305 A N 1.550 124.393 122.820 0.038 0.000 1.969 305 A HA -0.137 4.175 4.320 -0.013 0.000 0.218 305 A C 2.128 179.733 177.584 0.034 0.000 1.169 305 A CA 1.360 53.420 52.037 0.039 0.000 0.635 305 A CB -0.499 18.522 19.000 0.034 0.000 0.810 305 A HN 0.486 nan 8.150 nan 0.000 0.445 306 M N -0.033 119.584 119.600 0.030 0.000 2.099 306 M HA -0.065 4.408 4.480 -0.013 0.000 0.262 306 M C 1.956 178.312 176.300 0.094 0.000 1.067 306 M CA 1.734 57.064 55.300 0.051 0.000 1.124 306 M CB -0.897 31.719 32.600 0.026 0.000 1.353 306 M HN 0.410 nan 8.290 nan 0.000 0.410 307 L N 0.035 121.315 121.223 0.095 0.000 2.046 307 L HA -0.225 4.108 4.340 -0.013 0.000 0.208 307 L C 2.308 179.243 176.870 0.108 0.000 1.077 307 L CA 1.513 56.428 54.840 0.125 0.000 0.747 307 L CB -0.667 41.449 42.059 0.096 0.000 0.896 307 L HN 0.356 nan 8.230 nan 0.000 0.432 308 E N -0.216 120.032 120.200 0.079 0.000 2.072 308 E HA -0.132 4.210 4.350 -0.013 0.000 0.190 308 E C 2.233 178.862 176.600 0.047 0.000 0.982 308 E CA 0.928 57.365 56.400 0.063 0.000 0.803 308 E CB -0.259 29.472 29.700 0.051 0.000 0.755 308 E HN 0.524 nan 8.360 nan 0.000 0.453 309 G N 1.037 109.859 108.800 0.037 0.000 2.421 309 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.216 309 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.216 309 G C 1.734 176.630 174.900 -0.007 0.000 1.171 309 G CA 1.177 46.278 45.100 0.001 0.000 0.775 309 G HN 0.383 nan 8.290 nan 0.000 0.543 310 S N 0.152 115.894 115.700 0.069 0.000 2.447 310 S HA -0.008 4.455 4.470 -0.013 0.000 0.233 310 S C 1.916 176.646 174.600 0.216 0.000 1.006 310 S CA 1.401 59.679 58.200 0.131 0.000 0.957 310 S CB -0.095 63.323 63.200 0.362 0.000 0.773 310 S HN 0.543 nan 8.310 nan 0.000 0.507 311 E N 0.593 120.888 120.200 0.158 0.000 2.204 311 E HA -0.073 4.270 4.350 -0.013 0.000 0.195 311 E C 1.546 178.199 176.600 0.088 0.000 0.990 311 E CA 1.009 57.493 56.400 0.141 0.000 0.821 311 E CB 0.024 29.785 29.700 0.103 0.000 0.750 311 E HN 0.482 nan 8.360 nan 0.000 0.477 312 V N 0.833 120.765 119.914 0.029 0.000 2.575 312 V HA -0.125 3.987 4.120 -0.013 0.000 0.242 312 V C 1.464 177.520 176.094 -0.062 0.000 1.045 312 V CA 1.406 63.697 62.300 -0.015 0.000 1.065 312 V CB -0.143 31.660 31.823 -0.033 0.000 0.717 312 V HN 0.156 nan 8.190 nan 0.000 0.467 313 D N -0.961 119.339 120.400 -0.168 0.000 2.178 313 D HA -0.079 4.554 4.640 -0.013 0.000 0.202 313 D C 0.358 176.488 176.300 -0.282 0.000 0.974 313 D CA 1.007 54.776 54.000 -0.386 0.000 0.841 313 D CB -0.179 40.119 40.800 -0.836 0.000 0.953 313 D HN 0.424 nan 8.370 nan 0.000 0.478 314 Y N 0.026 120.334 120.300 0.014 0.000 2.327 314 Y HA 0.408 4.950 4.550 -0.013 0.000 0.336 314 Y C 1.255 177.179 175.900 0.040 0.000 1.035 314 Y CA -0.809 57.350 58.100 0.098 0.000 1.165 314 Y CB 1.380 39.918 38.460 0.131 0.000 1.181 314 Y HN -0.174 nan 8.280 nan 0.000 0.494 315 A N 2.801 125.738 122.820 0.194 0.000 1.969 315 A HA -0.122 4.190 4.320 -0.013 0.000 0.218 315 A C 0.630 178.249 177.584 0.057 0.000 1.169 315 A CA 1.091 53.179 52.037 0.085 0.000 0.635 315 A CB -0.186 18.851 19.000 0.062 0.000 0.810 315 A HN 0.769 nan 8.150 nan 0.000 0.445 316 Q N -1.118 118.751 119.800 0.115 0.000 2.798 316 Q HA 0.405 4.738 4.340 -0.013 0.000 0.250 316 Q C 0.303 176.353 176.000 0.084 0.000 1.006 316 Q CA -0.136 55.725 55.803 0.097 0.000 0.759 316 Q CB 1.316 30.152 28.738 0.164 0.000 1.201 316 Q HN 0.091 nan 8.270 nan 0.000 0.486 317 V N 1.594 121.558 119.914 0.084 0.000 2.759 317 V HA -0.191 3.922 4.120 -0.013 0.000 0.256 317 V C 0.897 176.971 176.094 -0.033 0.000 1.080 317 V CA 1.625 63.927 62.300 0.004 0.000 1.101 317 V CB 0.077 31.970 31.823 0.115 0.000 0.698 317 V HN 0.710 nan 8.190 nan 0.000 0.477 318 N N 0.468 119.202 118.700 0.055 0.000 2.550 318 N HA -0.060 4.672 4.740 -0.013 0.000 0.186 318 N C 0.969 176.499 175.510 0.033 0.000 1.110 318 N CA 0.938 54.020 53.050 0.053 0.000 0.912 318 N CB -0.122 38.459 38.487 0.156 0.000 0.968 318 N HN 0.534 nan 8.380 nan 0.000 0.448 319 D N -0.026 120.405 120.400 0.052 0.000 2.369 319 D HA 0.041 4.674 4.640 -0.013 0.000 0.211 319 D C 0.060 176.386 176.300 0.043 0.000 1.077 319 D CA 0.206 54.286 54.000 0.133 0.000 0.842 319 D CB 0.428 41.361 40.800 0.222 0.000 0.947 319 D HN 0.103 nan 8.370 nan 0.000 0.509 320 Q N 0.571 120.284 119.800 -0.146 0.000 2.259 320 Q HA 0.273 4.605 4.340 -0.013 0.000 0.249 320 Q C -0.043 175.834 176.000 -0.205 0.000 0.914 320 Q CA -0.414 55.245 55.803 -0.241 0.000 0.904 320 Q CB 2.172 30.601 28.738 -0.515 0.000 1.213 320 Q HN -0.131 nan 8.270 nan 0.000 0.428 321 V N 3.082 122.889 119.914 -0.179 0.000 2.348 321 V HA 0.244 4.357 4.120 -0.013 0.000 0.270 321 V C 0.515 176.589 176.094 -0.034 0.000 1.037 321 V CA -0.451 61.736 62.300 -0.188 0.000 0.872 321 V CB 0.792 32.339 31.823 -0.461 0.000 1.002 321 V HN 0.887 nan 8.190 nan 0.000 0.464 322 T N 2.820 117.265 114.554 -0.182 0.000 2.902 322 T HA 0.879 5.222 4.350 -0.013 0.000 0.280 322 T C -0.611 174.094 174.700 0.009 0.000 0.992 322 T CA -0.486 61.390 62.100 -0.372 0.000 1.015 322 T CB 1.650 69.876 68.868 -1.069 0.000 1.044 322 T HN 0.716 nan 8.240 nan 0.000 0.520 323 F N -1.243 118.693 119.950 -0.024 0.000 2.842 323 F HA 0.498 5.015 4.527 -0.016 0.000 0.319 323 F C -0.124 175.790 175.800 0.191 0.000 1.159 323 F CA -1.331 56.717 58.000 0.080 0.000 0.902 323 F CB 0.654 39.703 39.000 0.080 0.000 1.311 323 F HN 0.574 nan 8.300 nan 0.000 0.453 324 I N -1.755 118.979 120.570 0.274 0.000 4.288 324 I HA 0.467 4.629 4.170 -0.013 0.000 0.331 324 I C -0.889 175.480 176.117 0.419 0.000 1.322 324 I CA 0.054 61.510 61.300 0.259 0.000 1.149 324 I CB 0.642 38.711 38.000 0.114 0.000 1.112 324 I HN 0.635 nan 8.210 nan 0.000 0.403 325 D N 0.934 121.624 120.400 0.483 0.000 2.692 325 D HA 0.395 5.027 4.640 -0.013 0.000 0.290 325 D C -1.110 175.256 176.300 0.109 0.000 1.281 325 D CA -0.553 53.660 54.000 0.356 0.000 0.804 325 D CB 0.719 41.696 40.800 0.295 0.000 1.331 325 D HN 0.447 nan 8.370 nan 0.000 0.432 326 N N -2.868 115.638 118.700 -0.323 0.000 3.427 326 N HA 0.058 4.790 4.740 -0.013 0.000 0.313 326 N C 0.706 175.596 175.510 -1.033 0.000 1.491 326 N CA -0.756 51.741 53.050 -0.922 0.000 0.870 326 N CB 0.574 38.703 38.487 -0.595 0.000 1.763 326 N HN 0.510 nan 8.380 nan 0.000 0.502 327 H N -1.048 117.560 119.070 -0.770 0.000 2.489 327 H HA 0.009 4.556 4.556 -0.014 0.000 0.293 327 H C -0.340 174.954 175.328 -0.058 0.000 1.066 327 H CA 1.272 57.143 56.048 -0.294 0.000 1.305 327 H CB -0.325 29.520 29.762 0.139 0.000 1.386 327 H HN 0.494 nan 8.280 nan 0.000 0.551 328 D N 0.238 120.365 120.400 -0.455 0.000 2.463 328 D HA 0.294 4.927 4.640 -0.013 0.000 0.224 328 D C -0.114 176.206 176.300 0.034 0.000 1.174 328 D CA 0.029 53.931 54.000 -0.162 0.000 0.829 328 D CB 0.400 41.115 40.800 -0.141 0.000 0.993 328 D HN 0.330 nan 8.370 nan 0.000 0.497 329 M N 0.211 119.821 119.600 0.016 0.000 2.520 329 M HA 0.199 4.671 4.480 -0.013 0.000 0.283 329 M C -0.990 175.355 176.300 0.074 0.000 1.237 329 M CA -0.626 54.745 55.300 0.120 0.000 0.885 329 M CB 2.856 35.574 32.600 0.196 0.000 1.727 329 M HN -0.271 nan 8.290 nan 0.000 0.468 330 E N 2.664 122.917 120.200 0.088 0.000 2.415 330 E HA 0.121 4.463 4.350 -0.013 0.000 0.262 330 E C -0.526 176.139 176.600 0.109 0.000 1.038 330 E CA -0.216 56.228 56.400 0.074 0.000 0.921 330 E CB 0.530 30.259 29.700 0.049 0.000 0.950 330 E HN 0.362 nan 8.360 nan 0.000 0.438 331 R N 1.803 122.378 120.500 0.125 0.000 2.640 331 R HA -0.083 4.250 4.340 -0.013 0.000 0.270 331 R C 0.892 177.327 176.300 0.225 0.000 1.024 331 R CA 0.277 56.493 56.100 0.194 0.000 1.085 331 R CB 0.044 30.447 30.300 0.172 0.000 0.963 331 R HN 0.643 nan 8.270 nan 0.000 0.426 332 F N 2.286 122.324 119.950 0.147 0.000 2.075 332 F HA -0.168 4.344 4.527 -0.025 0.000 0.297 332 F C 1.579 177.476 175.800 0.161 0.000 1.113 332 F CA 1.432 59.522 58.000 0.151 0.000 1.218 332 F CB -0.104 38.996 39.000 0.167 0.000 0.984 332 F HN 0.494 nan 8.300 nan 0.000 0.472 333 H N 1.222 120.545 119.070 0.421 0.000 2.803 333 H HA 0.138 4.678 4.556 -0.027 0.000 0.330 333 H C -0.434 174.985 175.328 0.153 0.000 1.057 333 H CA 0.389 56.621 56.048 0.307 0.000 1.458 333 H CB 0.640 30.589 29.762 0.312 0.000 1.470 333 H HN 0.207 nan 8.280 nan 0.000 0.560 334 T N 1.659 115.939 114.554 -0.458 0.000 2.943 334 T HA 0.260 4.602 4.350 -0.013 0.000 0.284 334 T C 0.145 174.564 174.700 -0.467 0.000 1.015 334 T CA -0.997 60.908 62.100 -0.326 0.000 1.042 334 T CB 1.204 69.955 68.868 -0.196 0.000 1.055 334 T HN 0.586 nan 8.240 nan 0.000 0.500 335 S N 2.085 117.676 115.700 -0.181 0.000 2.516 335 S HA 0.159 4.621 4.470 -0.013 0.000 0.282 335 S C 0.498 175.050 174.600 -0.079 0.000 1.286 335 S CA -0.691 57.461 58.200 -0.080 0.000 1.066 335 S CB -0.496 62.694 63.200 -0.016 0.000 0.884 335 S HN 0.815 nan 8.310 nan 0.000 0.491 336 N N 0.625 119.310 118.700 -0.025 0.000 2.741 336 N HA -0.118 4.615 4.740 -0.013 0.000 0.250 336 N C 0.343 175.839 175.510 -0.024 0.000 1.115 336 N CA 1.189 54.238 53.050 -0.002 0.000 0.724 336 N CB -1.531 36.954 38.487 -0.004 0.000 1.090 336 N HN 0.969 nan 8.380 nan 0.000 0.558 337 G N -0.361 108.384 108.800 -0.091 0.000 2.522 337 G HA2 0.339 4.291 3.960 -0.013 0.000 0.304 337 G HA3 0.339 4.291 3.960 -0.013 0.000 0.304 337 G C -0.457 174.504 174.900 0.102 0.000 1.210 337 G CA -0.197 44.866 45.100 -0.062 0.000 0.960 337 G HN 0.118 nan 8.290 nan 0.000 0.497 338 D N -0.664 119.812 120.400 0.127 0.000 2.325 338 D HA 0.136 4.768 4.640 -0.013 0.000 0.251 338 D C 1.641 178.096 176.300 0.258 0.000 1.196 338 D CA -0.300 53.795 54.000 0.158 0.000 0.866 338 D CB 0.908 41.779 40.800 0.117 0.000 1.101 338 D HN 0.327 nan 8.370 nan 0.000 0.476 339 R N 2.521 123.139 120.500 0.197 0.000 2.159 339 R HA -0.166 4.167 4.340 -0.013 0.000 0.237 339 R C 1.687 178.109 176.300 0.204 0.000 1.131 339 R CA 0.885 57.074 56.100 0.147 0.000 0.982 339 R CB 0.058 30.239 30.300 -0.199 0.000 0.868 339 R HN 0.230 nan 8.270 nan 0.000 0.453 340 R N 1.639 122.229 120.500 0.150 0.000 2.189 340 R HA -0.063 4.269 4.340 -0.013 0.000 0.223 340 R C 1.393 177.795 176.300 0.170 0.000 1.092 340 R CA 1.485 57.666 56.100 0.135 0.000 0.989 340 R CB -0.036 30.324 30.300 0.100 0.000 0.876 340 R HN 0.117 nan 8.270 nan 0.000 0.457 341 K N -0.266 120.285 120.400 0.251 0.000 2.057 341 K HA -0.139 4.173 4.320 -0.013 0.000 0.207 341 K C 1.845 178.636 176.600 0.318 0.000 1.049 341 K CA 1.487 57.982 56.287 0.346 0.000 0.931 341 K CB -0.337 32.433 32.500 0.450 0.000 0.714 341 K HN 0.116 nan 8.250 nan 0.000 0.440 342 L N 2.034 123.454 121.223 0.328 0.000 2.046 342 L HA -0.162 4.170 4.340 -0.013 0.000 0.208 342 L C 1.716 178.516 176.870 -0.117 0.000 1.077 342 L CA 1.813 56.658 54.840 0.008 0.000 0.747 342 L CB -0.248 41.932 42.059 0.201 0.000 0.896 342 L HN 0.118 nan 8.230 nan 0.000 0.432 343 E N -0.938 119.276 120.200 0.024 0.000 2.106 343 E HA -0.229 4.113 4.350 -0.013 0.000 0.192 343 E C 2.160 178.711 176.600 -0.081 0.000 0.984 343 E CA 1.358 57.751 56.400 -0.012 0.000 0.806 343 E CB -0.176 29.562 29.700 0.064 0.000 0.750 343 E HN 0.643 nan 8.360 nan 0.000 0.458 344 Q N 0.287 120.034 119.800 -0.089 0.000 2.084 344 Q HA -0.128 4.204 4.340 -0.013 0.000 0.202 344 Q C 2.313 178.076 176.000 -0.394 0.000 0.978 344 Q CA 1.316 57.008 55.803 -0.186 0.000 0.844 344 Q CB -0.184 28.456 28.738 -0.162 0.000 0.898 344 Q HN 0.252 nan 8.270 nan 0.000 0.426 345 A N 0.907 123.428 122.820 -0.498 0.000 1.930 345 A HA -0.124 4.188 4.320 -0.013 0.000 0.217 345 A C 2.090 179.516 177.584 -0.265 0.000 1.175 345 A CA 0.935 52.631 52.037 -0.569 0.000 0.627 345 A CB -0.572 18.048 19.000 -0.633 0.000 0.815 345 A HN 0.253 nan 8.150 nan 0.000 0.443 346 L N -0.789 120.287 121.223 -0.245 0.000 2.046 346 L HA -0.188 4.145 4.340 -0.013 0.000 0.208 346 L C 3.109 179.932 176.870 -0.080 0.000 1.077 346 L CA 1.063 55.820 54.840 -0.138 0.000 0.747 346 L CB -0.549 41.430 42.059 -0.134 0.000 0.896 346 L HN 0.427 nan 8.230 nan 0.000 0.432 347 A N -0.158 122.614 122.820 -0.080 0.000 1.908 347 A HA -0.278 4.034 4.320 -0.013 0.000 0.218 347 A C 2.169 179.781 177.584 0.046 0.000 1.181 347 A CA 1.609 53.623 52.037 -0.038 0.000 0.627 347 A CB -0.832 18.136 19.000 -0.053 0.000 0.818 347 A HN 0.395 nan 8.150 nan 0.000 0.445 348 F N 1.614 121.497 119.950 -0.112 0.000 2.046 348 F HA -0.179 4.339 4.527 -0.015 0.000 0.297 348 F C 2.488 178.363 175.800 0.124 0.000 1.123 348 F CA 2.389 60.394 58.000 0.007 0.000 1.199 348 F CB -1.014 37.859 39.000 -0.212 0.000 0.972 348 F HN 0.223 nan 8.300 nan 0.000 0.474 349 T N 1.640 116.161 114.554 -0.055 0.000 2.746 349 T HA -0.170 4.172 4.350 -0.013 0.000 0.267 349 T C 2.219 176.836 174.700 -0.139 0.000 1.039 349 T CA 1.748 63.792 62.100 -0.093 0.000 1.142 349 T CB -0.623 68.265 68.868 0.033 0.000 0.866 349 T HN 0.258 nan 8.240 nan 0.000 0.444 350 L N 1.324 122.498 121.223 -0.082 0.000 2.191 350 L HA -0.060 4.272 4.340 -0.013 0.000 0.212 350 L C 2.654 179.477 176.870 -0.079 0.000 1.103 350 L CA 1.386 56.176 54.840 -0.082 0.000 0.769 350 L CB -0.790 41.229 42.059 -0.067 0.000 0.908 350 L HN 0.444 nan 8.230 nan 0.000 0.438 351 T N -5.475 109.056 114.554 -0.038 0.000 3.069 351 T HA 0.182 4.524 4.350 -0.013 0.000 0.252 351 T C 0.754 175.478 174.700 0.041 0.000 1.053 351 T CA -0.303 61.808 62.100 0.019 0.000 0.964 351 T CB 0.246 69.164 68.868 0.083 0.000 1.005 351 T HN -0.003 nan 8.240 nan 0.000 0.532 352 S N 2.352 117.986 115.700 -0.109 0.000 2.693 352 S HA 0.594 5.056 4.470 -0.013 0.000 0.276 352 S C 0.437 174.935 174.600 -0.170 0.000 1.192 352 S CA -1.082 57.014 58.200 -0.173 0.000 0.994 352 S CB 0.914 63.909 63.200 -0.342 0.000 1.012 352 S HN 0.616 nan 8.310 nan 0.000 0.550 353 R N 0.724 121.147 120.500 -0.129 0.000 2.784 353 R HA 0.550 4.882 4.340 -0.013 0.000 0.266 353 R C 0.662 176.838 176.300 -0.206 0.000 1.044 353 R CA 0.549 56.580 56.100 -0.115 0.000 1.151 353 R CB -1.420 28.861 30.300 -0.030 0.000 1.037 353 R HN 0.969 nan 8.270 nan 0.000 0.478 354 G N -0.375 108.323 108.800 -0.170 0.000 2.445 354 G HA2 -0.151 3.802 3.960 -0.013 0.000 0.212 354 G HA3 -0.151 3.802 3.960 -0.013 0.000 0.212 354 G C -1.483 173.295 174.900 -0.203 0.000 1.217 354 G CA -0.309 44.670 45.100 -0.203 0.000 1.002 354 G HN 0.737 nan 8.290 nan 0.000 0.574 355 V N 2.964 122.749 119.914 -0.215 0.000 2.419 355 V HA 0.564 4.676 4.120 -0.013 0.000 0.287 355 V C -2.060 173.938 176.094 -0.159 0.000 1.017 355 V CA -0.799 61.392 62.300 -0.182 0.000 0.844 355 V CB 2.031 33.735 31.823 -0.198 0.000 1.011 355 V HN 0.708 nan 8.190 nan 0.000 0.429 356 P HA 0.480 nan 4.420 nan 0.000 0.286 356 P C -0.825 176.503 177.300 0.046 0.000 1.269 356 P CA -0.179 62.875 63.100 -0.076 0.000 0.787 356 P CB 1.915 33.558 31.700 -0.095 0.000 0.920 357 A N 4.701 127.605 122.820 0.140 0.000 2.331 357 A HA 0.673 4.985 4.320 -0.013 0.000 0.320 357 A C -0.337 177.390 177.584 0.239 0.000 1.138 357 A CA -0.881 51.312 52.037 0.259 0.000 0.790 357 A CB 0.580 19.835 19.000 0.425 0.000 1.206 357 A HN 0.483 nan 8.150 nan 0.000 0.470 358 I N 2.440 123.131 120.570 0.201 0.000 2.378 358 I HA 0.202 4.365 4.170 -0.013 0.000 0.291 358 I C -0.746 175.409 176.117 0.064 0.000 0.992 358 I CA -0.658 60.728 61.300 0.145 0.000 1.154 358 I CB 1.296 39.385 38.000 0.149 0.000 1.315 358 I HN 0.717 nan 8.210 nan 0.000 0.448 359 Y N 8.372 128.621 120.300 -0.084 0.000 2.425 359 Y HA 0.111 4.653 4.550 -0.012 0.000 0.331 359 Y C 0.033 175.734 175.900 -0.331 0.000 1.157 359 Y CA -0.977 57.020 58.100 -0.173 0.000 1.372 359 Y CB 0.233 38.642 38.460 -0.084 0.000 1.253 359 Y HN 0.448 nan 8.280 nan 0.000 0.536 360 Y N 3.404 123.204 120.300 -0.834 0.000 2.805 360 Y HA 0.334 4.882 4.550 -0.003 0.000 0.337 360 Y C 1.137 176.827 175.900 -0.351 0.000 1.252 360 Y CA -0.567 57.072 58.100 -0.769 0.000 1.515 360 Y CB -0.053 38.088 38.460 -0.532 0.000 1.305 360 Y HN 0.910 nan 8.280 nan 0.000 0.600 361 G N 1.273 109.988 108.800 -0.142 0.000 2.225 361 G HA2 -0.382 3.571 3.960 -0.013 0.000 0.254 361 G HA3 -0.382 3.571 3.960 -0.013 0.000 0.254 361 G C 1.229 176.015 174.900 -0.190 0.000 0.988 361 G CA 0.557 45.519 45.100 -0.231 0.000 0.625 361 G HN 0.786 nan 8.290 nan 0.000 0.527 362 S N 1.167 116.769 115.700 -0.164 0.000 2.365 362 S HA -0.152 4.310 4.470 -0.013 0.000 0.225 362 S C 2.157 176.614 174.600 -0.238 0.000 1.039 362 S CA 1.962 60.084 58.200 -0.130 0.000 1.033 362 S CB -0.272 62.890 63.200 -0.063 0.000 0.887 362 S HN 0.882 nan 8.310 nan 0.000 0.447 363 E N 0.903 121.024 120.200 -0.133 0.000 2.401 363 E HA -0.149 4.193 4.350 -0.013 0.000 0.199 363 E C 0.765 177.235 176.600 -0.216 0.000 1.023 363 E CA 0.842 57.138 56.400 -0.174 0.000 0.859 363 E CB -0.255 29.477 29.700 0.053 0.000 0.780 363 E HN 0.439 nan 8.360 nan 0.000 0.523 364 Q N -0.136 119.574 119.800 -0.150 0.000 2.198 364 Q HA 0.079 4.412 4.340 -0.013 0.000 0.209 364 Q C -0.559 175.448 176.000 0.012 0.000 0.848 364 Q CA -0.477 55.307 55.803 -0.032 0.000 0.974 364 Q CB -0.261 28.479 28.738 0.003 0.000 1.115 364 Q HN 0.335 nan 8.270 nan 0.000 0.494 365 Y N -0.761 119.506 120.300 -0.055 0.000 3.168 365 Y HA -0.283 4.284 4.550 0.028 0.000 0.207 365 Y C 0.359 176.258 175.900 -0.003 0.000 1.280 365 Y CA 0.195 58.213 58.100 -0.137 0.000 1.235 365 Y CB -2.411 35.843 38.460 -0.345 0.000 1.370 365 Y HN 0.220 nan 8.280 nan 0.000 0.537 366 M N 0.876 120.513 119.600 0.062 0.000 2.238 366 M HA 0.309 4.781 4.480 -0.013 0.000 0.347 366 M C 0.632 177.022 176.300 0.149 0.000 1.173 366 M CA 0.636 55.970 55.300 0.056 0.000 1.147 366 M CB 0.836 33.381 32.600 -0.091 0.000 1.547 366 M HN 0.439 nan 8.290 nan 0.000 0.455 367 S N 1.075 116.856 115.700 0.134 0.000 2.599 367 S HA 1.018 5.480 4.470 -0.013 0.000 0.287 367 S C -0.488 174.151 174.600 0.064 0.000 1.105 367 S CA -0.501 57.776 58.200 0.129 0.000 0.899 367 S CB 2.385 65.664 63.200 0.132 0.000 1.100 367 S HN 1.101 nan 8.310 nan 0.000 0.482 368 G N -0.603 108.230 108.800 0.054 0.000 2.358 368 G HA2 0.532 4.484 3.960 -0.013 0.000 0.301 368 G HA3 0.532 4.484 3.960 -0.013 0.000 0.301 368 G C -0.196 174.726 174.900 0.037 0.000 1.539 368 G CA -0.258 44.863 45.100 0.035 0.000 0.893 368 G HN 1.083 nan 8.290 nan 0.000 0.636 369 G N -0.350 108.464 108.800 0.024 0.000 2.624 369 G HA2 0.466 4.419 3.960 -0.013 0.000 0.217 369 G HA3 0.466 4.419 3.960 -0.013 0.000 0.217 369 G C 0.231 175.147 174.900 0.027 0.000 1.506 369 G CA -0.537 44.576 45.100 0.021 0.000 1.072 369 G HN 0.667 nan 8.290 nan 0.000 0.568 370 N N 0.525 119.236 118.700 0.017 0.000 2.424 370 N HA 0.090 4.822 4.740 -0.013 0.000 0.257 370 N C -0.144 175.375 175.510 0.015 0.000 1.250 370 N CA -0.321 52.737 53.050 0.013 0.000 0.946 370 N CB 0.679 39.164 38.487 -0.004 0.000 1.175 370 N HN 0.462 nan 8.380 nan 0.000 0.477 371 D N 1.029 121.441 120.400 0.019 0.000 3.139 371 D HA -0.111 4.522 4.640 -0.013 0.000 0.212 371 D C -1.421 174.903 176.300 0.040 0.000 1.084 371 D CA -0.296 53.730 54.000 0.043 0.000 0.777 371 D CB 0.528 41.355 40.800 0.045 0.000 1.156 371 D HN 0.339 nan 8.370 nan 0.000 0.537 372 P HA 0.093 nan 4.420 nan 0.000 0.262 372 P C 0.082 177.398 177.300 0.026 0.000 1.304 372 P CA -0.105 63.037 63.100 0.069 0.000 0.859 372 P CB 0.507 32.249 31.700 0.070 0.000 1.310 373 D N 1.260 121.672 120.400 0.019 0.000 2.310 373 D HA -0.095 4.538 4.640 -0.013 0.000 0.212 373 D C 1.311 177.624 176.300 0.022 0.000 0.965 373 D CA 0.835 54.842 54.000 0.012 0.000 0.879 373 D CB -0.378 40.428 40.800 0.011 0.000 0.921 373 D HN 0.355 nan 8.370 nan 0.000 0.510 374 N N -0.061 118.662 118.700 0.039 0.000 2.322 374 N HA -0.026 4.706 4.740 -0.013 0.000 0.194 374 N C 0.284 175.841 175.510 0.079 0.000 1.126 374 N CA 0.037 53.134 53.050 0.079 0.000 0.845 374 N CB 0.052 38.599 38.487 0.100 0.000 0.976 374 N HN -0.005 nan 8.380 nan 0.000 0.475 375 R N 0.056 120.568 120.500 0.020 0.000 2.816 375 R HA 0.458 4.791 4.340 -0.013 0.000 0.382 375 R C -0.176 176.153 176.300 0.048 0.000 1.140 375 R CA -0.305 55.801 56.100 0.010 0.000 1.050 375 R CB 0.875 31.126 30.300 -0.081 0.000 1.396 375 R HN 0.168 nan 8.270 nan 0.000 0.583 376 A N 1.053 123.889 122.820 0.026 0.000 2.327 376 A HA 0.264 4.576 4.320 -0.013 0.000 0.255 376 A C 0.062 177.700 177.584 0.090 0.000 1.099 376 A CA -0.383 51.663 52.037 0.015 0.000 0.801 376 A CB 0.308 19.300 19.000 -0.014 0.000 1.062 376 A HN 0.448 nan 8.150 nan 0.000 0.496 377 R N 0.095 120.623 120.500 0.047 0.000 2.543 377 R HA 0.236 4.569 4.340 -0.013 0.000 0.277 377 R C -0.419 175.919 176.300 0.063 0.000 1.074 377 R CA -0.602 55.544 56.100 0.077 0.000 1.076 377 R CB 0.145 30.451 30.300 0.010 0.000 0.993 377 R HN 0.592 nan 8.270 nan 0.000 0.459 378 L N 7.668 128.962 121.223 0.119 0.000 2.584 378 L HA 0.095 4.427 4.340 -0.013 0.000 0.272 378 L C -1.686 175.044 176.870 -0.234 0.000 1.195 378 L CA -1.005 53.810 54.840 -0.042 0.000 0.920 378 L CB 0.811 42.840 42.059 -0.049 0.000 1.173 378 L HN 0.691 nan 8.230 nan 0.000 0.489 379 P HA 0.050 nan 4.420 nan 0.000 0.245 379 P C -0.152 177.007 177.300 -0.234 0.000 1.206 379 P CA 0.232 63.227 63.100 -0.175 0.000 0.781 379 P CB 0.594 32.240 31.700 -0.090 0.000 0.994 380 S N -1.136 114.331 115.700 -0.388 0.000 2.567 380 S HA 0.541 5.003 4.470 -0.013 0.000 0.270 380 S C -1.559 172.692 174.600 -0.581 0.000 1.152 380 S CA -0.512 57.500 58.200 -0.315 0.000 0.835 380 S CB 0.270 63.402 63.200 -0.114 0.000 1.115 380 S HN -0.182 nan 8.310 nan 0.000 0.459 381 F N 2.144 122.001 119.950 -0.154 0.000 2.881 381 F HA 0.405 4.934 4.527 0.004 0.000 0.343 381 F C 1.002 176.806 175.800 0.006 0.000 1.233 381 F CA -0.367 57.451 58.000 -0.304 0.000 1.262 381 F CB 0.846 39.521 39.000 -0.542 0.000 0.980 381 F HN 0.485 nan 8.300 nan 0.000 0.506 382 S N 0.488 116.278 115.700 0.149 0.000 2.549 382 S HA 0.093 4.555 4.470 -0.013 0.000 0.286 382 S C 1.331 175.934 174.600 0.006 0.000 1.314 382 S CA 0.331 58.583 58.200 0.086 0.000 1.062 382 S CB 0.485 63.713 63.200 0.047 0.000 0.865 382 S HN 0.488 nan 8.310 nan 0.000 0.498 383 T N 0.350 114.764 114.554 -0.232 0.000 3.145 383 T HA 0.141 4.483 4.350 -0.013 0.000 0.255 383 T C 0.996 175.323 174.700 -0.622 0.000 1.039 383 T CA 0.285 61.854 62.100 -0.886 0.000 0.928 383 T CB -0.337 68.077 68.868 -0.758 0.000 1.029 383 T HN 0.678 nan 8.240 nan 0.000 0.554 384 T N -0.347 114.069 114.554 -0.230 0.000 3.174 384 T HA 0.224 4.567 4.350 -0.013 0.000 0.269 384 T C 0.808 175.519 174.700 0.019 0.000 1.017 384 T CA -0.167 61.880 62.100 -0.088 0.000 0.899 384 T CB -0.405 68.434 68.868 -0.048 0.000 1.077 384 T HN 0.507 nan 8.240 nan 0.000 0.552 385 T N -0.518 114.083 114.554 0.078 0.000 2.860 385 T HA 0.215 4.558 4.350 -0.013 0.000 0.299 385 T C 1.387 176.207 174.700 0.200 0.000 1.045 385 T CA -0.168 62.048 62.100 0.193 0.000 1.071 385 T CB 0.992 70.032 68.868 0.288 0.000 0.985 385 T HN 0.069 nan 8.240 nan 0.000 0.537 386 T N 1.633 116.322 114.554 0.226 0.000 2.821 386 T HA -0.008 4.334 4.350 -0.013 0.000 0.267 386 T C 2.400 177.198 174.700 0.162 0.000 1.046 386 T CA 1.168 63.372 62.100 0.174 0.000 1.139 386 T CB -0.708 68.255 68.868 0.157 0.000 0.871 386 T HN 0.812 nan 8.240 nan 0.000 0.454 387 A N 0.469 123.396 122.820 0.179 0.000 1.933 387 A HA -0.095 4.218 4.320 -0.013 0.000 0.218 387 A C 2.060 179.652 177.584 0.013 0.000 1.175 387 A CA 1.373 53.400 52.037 -0.017 0.000 0.628 387 A CB -1.052 17.726 19.000 -0.369 0.000 0.814 387 A HN 0.608 nan 8.150 nan 0.000 0.444 388 Y N 0.528 120.799 120.300 -0.049 0.000 2.165 388 Y HA -0.277 4.261 4.550 -0.019 0.000 0.286 388 Y C 2.595 178.467 175.900 -0.047 0.000 1.155 388 Y CA 2.322 60.391 58.100 -0.051 0.000 1.164 388 Y CB -0.150 38.294 38.460 -0.026 0.000 0.978 388 Y HN 0.437 nan 8.280 nan 0.000 0.513 389 Q N -1.037 118.895 119.800 0.220 0.000 2.119 389 Q HA -0.154 4.178 4.340 -0.013 0.000 0.201 389 Q C 2.297 178.315 176.000 0.030 0.000 0.972 389 Q CA 1.632 57.514 55.803 0.131 0.000 0.847 389 Q CB -0.172 28.630 28.738 0.108 0.000 0.903 389 Q HN 0.377 nan 8.270 nan 0.000 0.433 390 V N 1.139 121.059 119.914 0.009 0.000 2.295 390 V HA -0.271 3.842 4.120 -0.013 0.000 0.246 390 V C 2.134 178.187 176.094 -0.067 0.000 1.049 390 V CA 1.658 63.940 62.300 -0.030 0.000 1.024 390 V CB -0.446 31.358 31.823 -0.031 0.000 0.648 390 V HN 0.333 nan 8.190 nan 0.000 0.447 391 I N -0.184 120.325 120.570 -0.103 0.000 2.179 391 I HA -0.320 3.842 4.170 -0.013 0.000 0.242 391 I C 2.672 178.695 176.117 -0.156 0.000 1.088 391 I CA 1.995 63.208 61.300 -0.145 0.000 1.357 391 I CB -0.454 37.420 38.000 -0.211 0.000 1.051 391 I HN 0.383 nan 8.210 nan 0.000 0.409 392 Q N 1.455 121.152 119.800 -0.171 0.000 2.135 392 Q HA -0.245 4.088 4.340 -0.013 0.000 0.204 392 Q C 2.028 177.984 176.000 -0.072 0.000 0.981 392 Q CA 1.685 57.413 55.803 -0.126 0.000 0.856 392 Q CB 0.098 28.804 28.738 -0.052 0.000 0.902 392 Q HN 0.459 nan 8.270 nan 0.000 0.425 393 K N -0.415 119.952 120.400 -0.055 0.000 2.186 393 K HA 0.034 4.347 4.320 -0.013 0.000 0.202 393 K C 1.915 178.478 176.600 -0.062 0.000 1.052 393 K CA 0.656 56.914 56.287 -0.048 0.000 0.965 393 K CB 0.285 32.762 32.500 -0.037 0.000 0.746 393 K HN 0.230 nan 8.250 nan 0.000 0.457 394 L N -0.254 120.925 121.223 -0.073 0.000 2.357 394 L HA 0.127 4.460 4.340 -0.013 0.000 0.211 394 L C 2.426 179.246 176.870 -0.085 0.000 1.075 394 L CA 0.312 55.106 54.840 -0.078 0.000 0.830 394 L CB -0.312 41.701 42.059 -0.077 0.000 0.996 394 L HN 0.086 nan 8.230 nan 0.000 0.467 395 A N 1.273 124.038 122.820 -0.092 0.000 1.908 395 A HA -0.131 4.181 4.320 -0.013 0.000 0.218 395 A C -0.203 177.322 177.584 -0.098 0.000 1.181 395 A CA 1.735 53.715 52.037 -0.096 0.000 0.627 395 A CB -1.780 17.157 19.000 -0.104 0.000 0.818 395 A HN 0.262 nan 8.150 nan 0.000 0.445 396 P HA -0.079 nan 4.420 nan 0.000 0.225 396 P C 1.029 178.274 177.300 -0.092 0.000 1.148 396 P CA 0.479 63.527 63.100 -0.087 0.000 0.779 396 P CB -0.027 31.631 31.700 -0.071 0.000 0.780 397 L N -0.815 120.354 121.223 -0.091 0.000 2.362 397 L HA -0.073 4.260 4.340 -0.013 0.000 0.219 397 L C 2.211 179.007 176.870 -0.123 0.000 1.134 397 L CA 1.564 56.349 54.840 -0.092 0.000 0.807 397 L CB -0.889 41.123 42.059 -0.079 0.000 0.927 397 L HN -0.054 nan 8.230 nan 0.000 0.447 398 R N -1.104 119.310 120.500 -0.144 0.000 2.193 398 R HA -0.032 4.301 4.340 -0.013 0.000 0.213 398 R C 1.756 177.920 176.300 -0.226 0.000 1.055 398 R CA 0.410 56.389 56.100 -0.201 0.000 0.995 398 R CB 0.022 30.204 30.300 -0.196 0.000 0.893 398 R HN 0.218 nan 8.270 nan 0.000 0.459 399 K N 0.181 120.478 120.400 -0.172 0.000 2.166 399 K HA 0.034 4.346 4.320 -0.013 0.000 0.201 399 K C 2.100 178.619 176.600 -0.135 0.000 1.052 399 K CA 1.318 57.509 56.287 -0.159 0.000 0.969 399 K CB 0.140 32.564 32.500 -0.127 0.000 0.761 399 K HN 0.127 nan 8.250 nan 0.000 0.459 400 S N 0.439 116.070 115.700 -0.114 0.000 2.439 400 S HA 0.037 4.500 4.470 -0.013 0.000 0.224 400 S C 0.884 175.431 174.600 -0.088 0.000 1.029 400 S CA 0.047 58.194 58.200 -0.089 0.000 0.946 400 S CB -0.095 63.062 63.200 -0.071 0.000 0.797 400 S HN 0.043 nan 8.310 nan 0.000 0.504 401 N N 2.711 121.349 118.700 -0.103 0.000 2.558 401 N HA 0.368 5.101 4.740 -0.013 0.000 0.242 401 N C -2.171 173.264 175.510 -0.127 0.000 0.979 401 N CA -2.328 50.671 53.050 -0.084 0.000 0.931 401 N CB 1.782 40.233 38.487 -0.060 0.000 1.122 401 N HN 0.020 nan 8.380 nan 0.000 0.508 402 P HA -0.127 nan 4.420 nan 0.000 0.221 402 P C 0.872 178.082 177.300 -0.151 0.000 1.145 402 P CA 0.800 63.799 63.100 -0.168 0.000 0.795 402 P CB 0.339 32.093 31.700 0.090 0.000 0.775 403 A N -0.008 122.837 122.820 0.042 0.000 1.933 403 A HA -0.131 4.182 4.320 -0.013 0.000 0.218 403 A C 2.334 179.919 177.584 0.001 0.000 1.175 403 A CA 1.218 53.323 52.037 0.112 0.000 0.628 403 A CB -1.357 17.725 19.000 0.137 0.000 0.814 403 A HN 0.140 nan 8.150 nan 0.000 0.444 404 I N -0.713 119.813 120.570 -0.075 0.000 2.333 404 I HA -0.169 3.993 4.170 -0.013 0.000 0.246 404 I C 2.919 178.901 176.117 -0.225 0.000 1.106 404 I CA 0.881 62.120 61.300 -0.103 0.000 1.411 404 I CB -0.307 37.634 38.000 -0.099 0.000 1.082 404 I HN 0.352 nan 8.210 nan 0.000 0.420 405 A N 0.121 122.695 122.820 -0.410 0.000 1.930 405 A HA -0.170 4.142 4.320 -0.013 0.000 0.217 405 A C 1.722 178.871 177.584 -0.725 0.000 1.175 405 A CA 1.600 53.220 52.037 -0.694 0.000 0.627 405 A CB -0.525 17.786 19.000 -1.149 0.000 0.815 405 A HN 0.554 nan 8.150 nan 0.000 0.443 406 Y N -1.481 118.620 120.300 -0.331 0.000 2.499 406 Y HA 0.329 4.872 4.550 -0.011 0.000 0.253 406 Y C 1.562 177.391 175.900 -0.118 0.000 1.105 406 Y CA -0.558 57.319 58.100 -0.372 0.000 1.240 406 Y CB 0.178 38.056 38.460 -0.970 0.000 1.289 406 Y HN 0.309 nan 8.280 nan 0.000 0.534 407 G N 1.162 110.024 108.800 0.103 0.000 2.606 407 G HA2 0.298 4.250 3.960 -0.013 0.000 0.252 407 G HA3 0.298 4.250 3.960 -0.013 0.000 0.252 407 G C 0.193 175.221 174.900 0.213 0.000 1.206 407 G CA -0.230 45.026 45.100 0.260 0.000 0.861 407 G HN 0.213 nan 8.290 nan 0.000 0.561 408 S N -0.576 115.265 115.700 0.235 0.000 2.580 408 S HA 0.410 4.872 4.470 -0.013 0.000 0.266 408 S C 0.125 174.838 174.600 0.188 0.000 1.354 408 S CA -0.227 58.084 58.200 0.185 0.000 1.008 408 S CB 1.098 64.398 63.200 0.167 0.000 0.898 408 S HN 0.559 nan 8.310 nan 0.000 0.555 409 T N 1.862 116.520 114.554 0.173 0.000 2.792 409 T HA 0.432 4.775 4.350 -0.013 0.000 0.280 409 T C -1.035 173.817 174.700 0.253 0.000 0.990 409 T CA -0.336 61.886 62.100 0.202 0.000 0.960 409 T CB 0.749 69.690 68.868 0.121 0.000 0.939 409 T HN 0.766 nan 8.240 nan 0.000 0.439 410 H N 2.431 121.612 119.070 0.185 0.000 2.823 410 H HA 0.303 4.851 4.556 -0.013 0.000 0.332 410 H C -0.554 174.897 175.328 0.204 0.000 0.980 410 H CA -0.888 55.259 56.048 0.164 0.000 1.286 410 H CB 1.205 31.054 29.762 0.146 0.000 1.541 410 H HN 0.547 nan 8.280 nan 0.000 0.521 411 E N 4.298 124.742 120.200 0.406 0.000 2.324 411 E HA 0.068 4.410 4.350 -0.013 0.000 0.271 411 E C -0.002 176.728 176.600 0.217 0.000 1.028 411 E CA -0.123 56.449 56.400 0.287 0.000 0.890 411 E CB 0.514 30.335 29.700 0.202 0.000 1.004 411 E HN 0.657 nan 8.360 nan 0.000 0.431 412 R N 3.328 123.911 120.500 0.138 0.000 2.316 412 R HA 0.128 4.461 4.340 -0.013 0.000 0.201 412 R C -0.215 176.214 176.300 0.216 0.000 0.888 412 R CA 0.116 56.264 56.100 0.080 0.000 1.041 412 R CB 0.523 30.830 30.300 0.013 0.000 1.115 412 R HN 0.572 nan 8.270 nan 0.000 0.559 413 W N 0.206 121.535 121.300 0.047 0.000 3.372 413 W HA 0.612 5.263 4.660 -0.013 0.000 0.315 413 W C -1.658 174.864 176.519 0.006 0.000 1.223 413 W CA -0.600 56.762 57.345 0.028 0.000 1.202 413 W CB 1.299 30.773 29.460 0.024 0.000 1.367 413 W HN -0.175 nan 8.180 nan 0.000 0.531 414 I N 5.528 125.812 120.570 -0.477 0.000 2.882 414 I HA 0.431 4.594 4.170 -0.013 0.000 0.298 414 I C -1.434 174.286 176.117 -0.662 0.000 1.462 414 I CA -0.542 60.527 61.300 -0.384 0.000 1.000 414 I CB 1.878 39.654 38.000 -0.374 0.000 1.340 414 I HN 0.747 nan 8.210 nan 0.000 0.462 415 N N 3.545 122.008 118.700 -0.394 0.000 3.277 415 N HA 0.269 5.001 4.740 -0.013 0.000 0.278 415 N C -0.739 174.678 175.510 -0.155 0.000 1.544 415 N CA -0.871 52.053 53.050 -0.210 0.000 0.869 415 N CB 0.726 39.166 38.487 -0.078 0.000 1.584 415 N HN 0.619 nan 8.380 nan 0.000 0.564 416 N N -0.787 117.935 118.700 0.038 0.000 2.512 416 N HA -0.082 4.651 4.740 -0.013 0.000 0.183 416 N C -0.474 175.019 175.510 -0.028 0.000 1.073 416 N CA 0.731 53.794 53.050 0.021 0.000 0.911 416 N CB -0.044 38.510 38.487 0.113 0.000 0.964 416 N HN 0.435 nan 8.380 nan 0.000 0.447 417 D N 0.602 121.006 120.400 0.008 0.000 2.433 417 D HA 0.201 4.834 4.640 -0.013 0.000 0.211 417 D C -0.260 176.066 176.300 0.043 0.000 1.114 417 D CA 0.072 54.078 54.000 0.009 0.000 0.837 417 D CB 1.315 42.137 40.800 0.037 0.000 0.984 417 D HN 0.008 nan 8.370 nan 0.000 0.505 418 V N 1.521 121.486 119.914 0.084 0.000 2.735 418 V HA 0.496 4.608 4.120 -0.013 0.000 0.310 418 V C -0.494 175.699 176.094 0.165 0.000 1.061 418 V CA -0.907 61.496 62.300 0.171 0.000 0.913 418 V CB 3.067 35.081 31.823 0.319 0.000 1.005 418 V HN -0.092 nan 8.190 nan 0.000 0.428 419 I N 4.683 125.367 120.570 0.190 0.000 2.619 419 I HA 0.606 4.768 4.170 -0.013 0.000 0.292 419 I C -1.435 174.853 176.117 0.286 0.000 1.100 419 I CA -0.573 60.862 61.300 0.224 0.000 1.043 419 I CB 1.813 39.928 38.000 0.192 0.000 1.239 419 I HN 0.558 nan 8.210 nan 0.000 0.420 420 I N 8.345 129.106 120.570 0.318 0.000 2.439 420 I HA 0.332 4.495 4.170 -0.013 0.000 0.285 420 I C -1.221 175.052 176.117 0.261 0.000 1.021 420 I CA -0.647 60.797 61.300 0.240 0.000 1.091 420 I CB 1.263 39.434 38.000 0.286 0.000 1.242 420 I HN 0.461 nan 8.210 nan 0.000 0.439 421 Y N 3.188 123.602 120.300 0.190 0.000 2.598 421 Y HA 0.773 5.314 4.550 -0.014 0.000 0.340 421 Y C -0.578 175.407 175.900 0.140 0.000 1.038 421 Y CA -1.316 56.884 58.100 0.166 0.000 1.100 421 Y CB 1.072 39.651 38.460 0.199 0.000 1.281 421 Y HN 0.481 nan 8.280 nan 0.000 0.488 422 E N 1.736 122.117 120.200 0.301 0.000 2.238 422 E HA 0.489 4.831 4.350 -0.013 0.000 0.267 422 E C -1.224 175.549 176.600 0.288 0.000 0.887 422 E CA -1.174 55.344 56.400 0.195 0.000 0.769 422 E CB 1.159 30.904 29.700 0.074 0.000 1.187 422 E HN 0.625 nan 8.360 nan 0.000 0.416 423 R N 3.232 123.873 120.500 0.234 0.000 2.445 423 R HA 0.443 4.776 4.340 -0.013 0.000 0.308 423 R C -0.728 175.689 176.300 0.195 0.000 0.961 423 R CA -0.634 55.599 56.100 0.222 0.000 0.862 423 R CB 1.539 31.949 30.300 0.184 0.000 1.144 423 R HN 0.516 nan 8.270 nan 0.000 0.447 424 K N 2.414 122.945 120.400 0.219 0.000 2.513 424 K HA 0.444 4.756 4.320 -0.013 0.000 0.251 424 K C -1.804 174.974 176.600 0.296 0.000 0.939 424 K CA -0.587 55.832 56.287 0.221 0.000 0.793 424 K CB 1.476 34.092 32.500 0.194 0.000 1.241 424 K HN 0.402 nan 8.250 nan 0.000 0.431 425 F N 4.208 124.218 119.950 0.099 0.000 2.745 425 F HA 0.390 4.910 4.527 -0.012 0.000 0.343 425 F C 0.319 176.163 175.800 0.073 0.000 1.196 425 F CA 0.697 58.755 58.000 0.096 0.000 1.021 425 F CB 1.204 40.279 39.000 0.125 0.000 1.297 425 F HN 0.881 nan 8.300 nan 0.000 0.486 426 G N 5.290 113.939 108.800 -0.252 0.000 2.596 426 G HA2 -0.376 3.576 3.960 -0.013 0.000 0.304 426 G HA3 -0.376 3.576 3.960 -0.013 0.000 0.304 426 G C 0.612 175.505 174.900 -0.011 0.000 1.189 426 G CA 0.518 45.506 45.100 -0.187 0.000 0.986 426 G HN 0.618 nan 8.290 nan 0.000 0.548 427 N N 2.467 121.189 118.700 0.037 0.000 2.238 427 N HA 0.102 4.835 4.740 -0.013 0.000 0.222 427 N C -0.015 175.605 175.510 0.184 0.000 1.133 427 N CA -0.017 53.105 53.050 0.120 0.000 0.854 427 N CB 0.017 38.589 38.487 0.140 0.000 1.041 427 N HN 0.455 nan 8.380 nan 0.000 0.510 428 N N 0.795 119.584 118.700 0.148 0.000 2.498 428 N HA 0.299 5.031 4.740 -0.013 0.000 0.287 428 N C -0.553 175.062 175.510 0.174 0.000 1.097 428 N CA 0.003 53.136 53.050 0.139 0.000 0.973 428 N CB 2.428 40.998 38.487 0.138 0.000 1.153 428 N HN -0.232 nan 8.380 nan 0.000 0.472 429 V N 0.377 120.392 119.914 0.168 0.000 2.971 429 V HA 0.767 4.880 4.120 -0.013 0.000 0.309 429 V C -0.704 175.452 176.094 0.103 0.000 1.130 429 V CA -0.876 61.511 62.300 0.144 0.000 0.964 429 V CB 1.910 33.815 31.823 0.136 0.000 1.029 429 V HN 0.809 nan 8.190 nan 0.000 0.427 430 A N 2.834 125.704 122.820 0.084 0.000 2.449 430 A HA 0.958 5.270 4.320 -0.013 0.000 0.302 430 A C -1.518 176.090 177.584 0.040 0.000 1.048 430 A CA -0.607 51.461 52.037 0.050 0.000 0.708 430 A CB 2.157 21.177 19.000 0.035 0.000 1.274 430 A HN 0.791 nan 8.150 nan 0.000 0.410 431 V N 1.694 121.622 119.914 0.023 0.000 2.638 431 V HA 0.599 4.712 4.120 -0.013 0.000 0.306 431 V C -0.776 175.253 176.094 -0.108 0.000 1.052 431 V CA -0.515 61.803 62.300 0.031 0.000 0.885 431 V CB 1.815 33.748 31.823 0.185 0.000 0.999 431 V HN 0.755 nan 8.190 nan 0.000 0.424 432 V N 3.275 122.979 119.914 -0.351 0.000 2.588 432 V HA 0.870 4.982 4.120 -0.013 0.000 0.304 432 V C 0.068 175.936 176.094 -0.377 0.000 1.042 432 V CA -0.531 61.457 62.300 -0.520 0.000 0.877 432 V CB 1.883 33.229 31.823 -0.795 0.000 0.996 432 V HN 1.016 nan 8.190 nan 0.000 0.425 433 A N 6.175 128.843 122.820 -0.254 0.000 2.331 433 A HA 0.942 5.255 4.320 -0.013 0.000 0.320 433 A C -0.897 176.686 177.584 -0.001 0.000 1.138 433 A CA -0.478 51.555 52.037 -0.008 0.000 0.790 433 A CB 0.815 19.934 19.000 0.199 0.000 1.206 433 A HN 0.769 nan 8.150 nan 0.000 0.470 434 I N 2.249 122.876 120.570 0.096 0.000 2.499 434 I HA 0.281 4.444 4.170 -0.013 0.000 0.288 434 I C -0.759 175.446 176.117 0.147 0.000 1.048 434 I CA -0.725 60.649 61.300 0.123 0.000 1.062 434 I CB 2.380 40.503 38.000 0.205 0.000 1.238 434 I HN 0.670 nan 8.210 nan 0.000 0.426 435 N N 5.358 124.134 118.700 0.125 0.000 2.511 435 N HA 0.270 5.002 4.740 -0.013 0.000 0.249 435 N C 0.662 176.250 175.510 0.130 0.000 0.971 435 N CA -0.801 52.318 53.050 0.115 0.000 0.938 435 N CB 0.979 39.518 38.487 0.086 0.000 1.131 435 N HN 0.607 nan 8.380 nan 0.000 0.505 436 R N 2.077 122.659 120.500 0.137 0.000 2.299 436 R HA 0.104 4.436 4.340 -0.013 0.000 0.197 436 R C 0.021 176.381 176.300 0.100 0.000 0.971 436 R CA -0.038 56.154 56.100 0.154 0.000 1.030 436 R CB -0.122 30.247 30.300 0.114 0.000 0.932 436 R HN 0.299 nan 8.270 nan 0.000 0.477 437 N N 1.343 120.088 118.700 0.075 0.000 2.442 437 N HA 0.016 4.748 4.740 -0.013 0.000 0.265 437 N C 0.360 175.908 175.510 0.064 0.000 1.138 437 N CA -0.067 53.018 53.050 0.060 0.000 0.956 437 N CB 0.962 39.480 38.487 0.050 0.000 1.067 437 N HN 0.126 nan 8.380 nan 0.000 0.474 438 M N 2.386 122.023 119.600 0.062 0.000 2.618 438 M HA -0.008 4.465 4.480 -0.013 0.000 0.240 438 M C 0.745 177.073 176.300 0.046 0.000 1.123 438 M CA 0.611 55.947 55.300 0.060 0.000 1.060 438 M CB -0.739 31.899 32.600 0.063 0.000 1.535 438 M HN 0.639 nan 8.290 nan 0.000 0.507 439 N N -1.543 117.181 118.700 0.041 0.000 2.118 439 N HA 0.041 4.773 4.740 -0.013 0.000 0.226 439 N C -0.509 175.021 175.510 0.032 0.000 1.305 439 N CA -0.078 52.992 53.050 0.034 0.000 0.890 439 N CB 0.746 39.250 38.487 0.028 0.000 1.118 439 N HN -0.039 nan 8.380 nan 0.000 0.511 440 T N 3.844 118.419 114.554 0.035 0.000 2.770 440 T HA 0.395 4.738 4.350 -0.013 0.000 0.283 440 T C -2.674 172.047 174.700 0.035 0.000 0.988 440 T CA -1.240 60.880 62.100 0.033 0.000 0.957 440 T CB 2.460 71.349 68.868 0.034 0.000 0.930 440 T HN 0.047 nan 8.240 nan 0.000 0.443 441 P HA 0.473 nan 4.420 nan 0.000 0.272 441 P C -1.258 176.048 177.300 0.010 0.000 1.240 441 P CA -0.588 62.526 63.100 0.023 0.000 0.791 441 P CB 0.663 32.375 31.700 0.020 0.000 0.978 442 A N 0.890 123.698 122.820 -0.019 0.000 2.371 442 A HA 0.557 4.870 4.320 -0.013 0.000 0.311 442 A C -0.393 177.094 177.584 -0.163 0.000 1.068 442 A CA -0.513 51.490 52.037 -0.056 0.000 0.744 442 A CB 0.889 19.856 19.000 -0.056 0.000 1.239 442 A HN 0.368 nan 8.150 nan 0.000 0.435 443 S N 2.448 118.051 115.700 -0.160 0.000 2.422 443 S HA 0.436 4.899 4.470 -0.013 0.000 0.298 443 S C -0.192 174.152 174.600 -0.427 0.000 1.118 443 S CA -0.391 57.666 58.200 -0.238 0.000 1.083 443 S CB 0.179 63.315 63.200 -0.107 0.000 0.971 443 S HN 0.480 nan 8.310 nan 0.000 0.478 444 I N 4.498 124.605 120.570 -0.772 0.000 2.307 444 I HA 0.248 4.410 4.170 -0.013 0.000 0.289 444 I C 0.688 176.393 176.117 -0.687 0.000 1.021 444 I CA -0.437 60.179 61.300 -1.139 0.000 1.224 444 I CB 0.157 37.084 38.000 -1.788 0.000 1.376 444 I HN 0.540 nan 8.210 nan 0.000 0.470 445 T N 0.862 115.205 114.554 -0.352 0.000 2.779 445 T HA 0.646 4.988 4.350 -0.013 0.000 0.280 445 T C 0.770 175.529 174.700 0.098 0.000 0.987 445 T CA -0.196 61.862 62.100 -0.069 0.000 0.966 445 T CB 1.744 70.635 68.868 0.038 0.000 0.933 445 T HN 1.023 nan 8.240 nan 0.000 0.442 446 G N 1.627 110.469 108.800 0.071 0.000 2.131 446 G HA2 -0.185 3.768 3.960 -0.013 0.000 0.223 446 G HA3 -0.185 3.768 3.960 -0.013 0.000 0.223 446 G C -0.184 174.829 174.900 0.189 0.000 0.990 446 G CA -0.141 45.047 45.100 0.146 0.000 0.671 446 G HN 1.032 nan 8.290 nan 0.000 0.521 447 L N 1.486 122.774 121.223 0.108 0.000 2.418 447 L HA 0.638 4.971 4.340 -0.013 0.000 0.274 447 L C 0.314 177.236 176.870 0.086 0.000 1.135 447 L CA -0.346 54.573 54.840 0.132 0.000 0.870 447 L CB 1.307 43.395 42.059 0.050 0.000 1.154 447 L HN 0.102 nan 8.230 nan 0.000 0.462 448 V N 4.605 124.570 119.914 0.085 0.000 2.581 448 V HA 0.782 4.894 4.120 -0.013 0.000 0.303 448 V C 0.286 176.384 176.094 0.007 0.000 1.041 448 V CA -0.032 62.291 62.300 0.038 0.000 0.907 448 V CB 1.730 33.581 31.823 0.046 0.000 0.994 448 V HN 0.980 nan 8.190 nan 0.000 0.442 449 T N -0.014 114.527 114.554 -0.022 0.000 2.804 449 T HA 0.367 4.709 4.350 -0.013 0.000 0.290 449 T C 0.314 174.992 174.700 -0.037 0.000 1.099 449 T CA -0.370 61.703 62.100 -0.045 0.000 1.011 449 T CB 1.847 70.672 68.868 -0.073 0.000 1.291 449 T HN 0.320 nan 8.240 nan 0.000 0.523 450 S N 0.127 115.809 115.700 -0.029 0.000 2.597 450 S HA 0.316 4.778 4.470 -0.013 0.000 0.224 450 S C 0.584 175.150 174.600 -0.057 0.000 0.955 450 S CA -0.501 57.693 58.200 -0.011 0.000 0.933 450 S CB -0.720 62.503 63.200 0.038 0.000 0.788 450 S HN 0.461 nan 8.310 nan 0.000 0.488 451 L N 2.651 123.798 121.223 -0.126 0.000 2.426 451 L HA 0.233 4.566 4.340 -0.013 0.000 0.271 451 L C -2.254 174.520 176.870 -0.160 0.000 1.169 451 L CA -1.926 52.779 54.840 -0.225 0.000 0.836 451 L CB -0.130 41.636 42.059 -0.488 0.000 1.112 451 L HN -0.068 nan 8.230 nan 0.000 0.465 452 P HA -0.020 nan 4.420 nan 0.000 0.267 452 P C -0.532 176.760 177.300 -0.013 0.000 1.201 452 P CA -0.211 62.774 63.100 -0.192 0.000 0.775 452 P CB 0.376 31.812 31.700 -0.441 0.000 0.854 453 R N 1.533 122.012 120.500 -0.035 0.000 2.522 453 R HA 0.403 4.736 4.340 -0.013 0.000 0.284 453 R C 0.346 176.618 176.300 -0.047 0.000 1.032 453 R CA 0.951 57.041 56.100 -0.016 0.000 1.049 453 R CB -0.645 29.635 30.300 -0.034 0.000 0.956 453 R HN 0.789 nan 8.270 nan 0.000 0.422 454 G N 1.385 110.143 108.800 -0.070 0.000 2.345 454 G HA2 0.078 4.031 3.960 -0.013 0.000 0.285 454 G HA3 0.078 4.031 3.960 -0.013 0.000 0.285 454 G C -1.672 173.036 174.900 -0.319 0.000 1.297 454 G CA -0.779 44.184 45.100 -0.228 0.000 0.875 454 G HN 0.537 nan 8.290 nan 0.000 0.506 455 S N -0.738 114.691 115.700 -0.450 0.000 2.501 455 S HA 0.760 5.223 4.470 -0.013 0.000 0.301 455 S C -1.616 172.643 174.600 -0.569 0.000 1.096 455 S CA -0.316 57.667 58.200 -0.362 0.000 1.063 455 S CB 1.352 64.430 63.200 -0.202 0.000 1.042 455 S HN 0.466 nan 8.310 nan 0.000 0.494 456 Y N 1.482 121.725 120.300 -0.095 0.000 2.338 456 Y HA 0.340 4.882 4.550 -0.013 0.000 0.333 456 Y C 0.624 176.598 175.900 0.123 0.000 0.968 456 Y CA -0.870 57.240 58.100 0.017 0.000 1.123 456 Y CB 1.044 39.498 38.460 -0.011 0.000 1.165 456 Y HN 0.580 nan 8.280 nan 0.000 0.452 457 N N 2.159 120.999 118.700 0.233 0.000 2.518 457 N HA -0.051 4.682 4.740 -0.013 0.000 0.266 457 N C -0.751 174.937 175.510 0.297 0.000 1.196 457 N CA -0.031 53.143 53.050 0.206 0.000 0.947 457 N CB 0.792 39.344 38.487 0.109 0.000 1.098 457 N HN 0.696 nan 8.380 nan 0.000 0.450 458 D N 1.557 122.087 120.400 0.216 0.000 2.434 458 D HA -0.027 4.606 4.640 -0.013 0.000 0.252 458 D C 1.054 177.330 176.300 -0.040 0.000 1.185 458 D CA -0.140 53.849 54.000 -0.019 0.000 0.886 458 D CB 0.853 41.619 40.800 -0.058 0.000 1.148 458 D HN 0.131 nan 8.370 nan 0.000 0.483 459 V N 4.424 124.284 119.914 -0.090 0.000 2.594 459 V HA -0.199 3.914 4.120 -0.013 0.000 0.253 459 V C 2.192 178.247 176.094 -0.065 0.000 1.069 459 V CA 1.204 63.471 62.300 -0.054 0.000 1.082 459 V CB -0.501 31.283 31.823 -0.065 0.000 0.680 459 V HN 0.643 nan 8.190 nan 0.000 0.469 460 L N 0.583 121.746 121.223 -0.100 0.000 2.610 460 L HA 0.189 4.521 4.340 -0.013 0.000 0.232 460 L C 1.785 178.631 176.870 -0.040 0.000 1.149 460 L CA 0.811 55.608 54.840 -0.072 0.000 0.872 460 L CB -0.762 41.241 42.059 -0.094 0.000 0.992 460 L HN 0.530 nan 8.230 nan 0.000 0.447 461 G N 0.010 108.793 108.800 -0.029 0.000 2.225 461 G HA2 -0.265 3.688 3.960 -0.013 0.000 0.267 461 G HA3 -0.265 3.688 3.960 -0.013 0.000 0.267 461 G C 0.994 175.893 174.900 -0.001 0.000 1.024 461 G CA 0.356 45.453 45.100 -0.005 0.000 0.784 461 G HN 0.698 nan 8.290 nan 0.000 0.507 462 G N -0.852 107.941 108.800 -0.010 0.000 2.179 462 G HA2 -0.286 3.667 3.960 -0.013 0.000 0.260 462 G HA3 -0.286 3.667 3.960 -0.013 0.000 0.260 462 G C 1.329 176.230 174.900 0.001 0.000 0.977 462 G CA 1.108 46.208 45.100 0.001 0.000 0.641 462 G HN 1.948 nan 8.290 nan 0.000 0.533 463 I N -1.961 118.608 120.570 -0.003 0.000 2.614 463 I HA 0.244 4.407 4.170 -0.013 0.000 0.258 463 I C 1.647 177.769 176.117 0.009 0.000 1.189 463 I CA 1.134 62.438 61.300 0.007 0.000 1.462 463 I CB -0.166 37.841 38.000 0.012 0.000 1.092 463 I HN 0.180 nan 8.210 nan 0.000 0.442 464 L N 2.314 123.534 121.223 -0.005 0.000 3.034 464 L HA 0.329 4.661 4.340 -0.013 0.000 0.245 464 L C -0.119 176.753 176.870 0.004 0.000 1.295 464 L CA -0.244 54.597 54.840 0.001 0.000 1.068 464 L CB -0.578 41.472 42.059 -0.015 0.000 1.426 464 L HN 0.283 nan 8.230 nan 0.000 0.531 465 N N 0.308 119.015 118.700 0.012 0.000 2.747 465 N HA -0.140 4.593 4.740 -0.013 0.000 0.249 465 N C 0.484 176.013 175.510 0.031 0.000 1.107 465 N CA 0.976 54.041 53.050 0.026 0.000 0.707 465 N CB -1.152 37.356 38.487 0.035 0.000 1.054 465 N HN 0.587 nan 8.380 nan 0.000 0.555 466 G N -0.105 108.699 108.800 0.006 0.000 2.547 466 G HA2 0.546 4.499 3.960 -0.013 0.000 0.291 466 G HA3 0.546 4.499 3.960 -0.013 0.000 0.291 466 G C 0.335 175.272 174.900 0.061 0.000 1.211 466 G CA -0.029 45.073 45.100 0.003 0.000 0.950 466 G HN 0.530 nan 8.290 nan 0.000 0.504 467 N N -2.354 116.430 118.700 0.140 0.000 2.774 467 N HA 0.482 5.214 4.740 -0.013 0.000 0.264 467 N C -0.807 174.863 175.510 0.266 0.000 1.415 467 N CA -0.800 52.343 53.050 0.155 0.000 0.815 467 N CB 1.220 39.782 38.487 0.125 0.000 1.514 467 N HN 0.353 nan 8.380 nan 0.000 0.523 468 T N 0.654 115.281 114.554 0.122 0.000 2.907 468 T HA 0.315 4.657 4.350 -0.013 0.000 0.298 468 T C -0.472 174.101 174.700 -0.212 0.000 1.017 468 T CA -0.166 61.973 62.100 0.065 0.000 1.118 468 T CB 0.271 69.140 68.868 0.002 0.000 0.948 468 T HN 0.415 nan 8.240 nan 0.000 0.531 469 L N 2.957 123.898 121.223 -0.469 0.000 2.329 469 L HA 0.527 4.860 4.340 -0.013 0.000 0.279 469 L C -0.170 176.474 176.870 -0.377 0.000 1.014 469 L CA -0.074 54.262 54.840 -0.841 0.000 0.814 469 L CB 1.844 42.912 42.059 -1.652 0.000 1.257 469 L HN 0.624 nan 8.230 nan 0.000 0.424 470 T N 4.040 118.419 114.554 -0.293 0.000 2.770 470 T HA 0.592 4.935 4.350 -0.013 0.000 0.283 470 T C -0.730 173.904 174.700 -0.109 0.000 0.988 470 T CA -0.403 61.608 62.100 -0.148 0.000 0.957 470 T CB 1.332 70.133 68.868 -0.113 0.000 0.930 470 T HN 0.304 nan 8.240 nan 0.000 0.443 471 V N 3.075 122.969 119.914 -0.033 0.000 2.417 471 V HA 0.726 4.838 4.120 -0.013 0.000 0.291 471 V C 0.846 176.931 176.094 -0.015 0.000 1.024 471 V CA -0.548 61.743 62.300 -0.015 0.000 0.861 471 V CB 1.653 33.514 31.823 0.063 0.000 0.985 471 V HN 1.025 nan 8.190 nan 0.000 0.436 472 G N 2.650 111.436 108.800 -0.023 0.000 2.606 472 G HA2 0.656 4.608 3.960 -0.013 0.000 0.262 472 G HA3 0.656 4.608 3.960 -0.013 0.000 0.262 472 G C 0.109 174.998 174.900 -0.017 0.000 1.394 472 G CA -0.179 44.908 45.100 -0.021 0.000 1.044 472 G HN 1.047 nan 8.290 nan 0.000 0.553 473 A N -1.751 121.060 122.820 -0.015 0.000 2.498 473 A HA 0.499 4.811 4.320 -0.013 0.000 0.239 473 A C 1.553 179.132 177.584 -0.008 0.000 1.068 473 A CA 1.138 53.168 52.037 -0.012 0.000 0.766 473 A CB -0.506 18.488 19.000 -0.009 0.000 1.003 473 A HN 2.523 nan 8.150 nan 0.000 0.497 474 G N 0.549 109.344 108.800 -0.008 0.000 2.203 474 G HA2 0.141 4.093 3.960 -0.013 0.000 0.263 474 G HA3 0.141 4.093 3.960 -0.013 0.000 0.263 474 G C 1.622 176.518 174.900 -0.006 0.000 1.012 474 G CA 1.111 46.209 45.100 -0.003 0.000 0.749 474 G HN 2.830 nan 8.290 nan 0.000 0.512 475 G N -1.775 107.015 108.800 -0.017 0.000 2.155 475 G HA2 0.149 4.101 3.960 -0.013 0.000 0.257 475 G HA3 0.149 4.101 3.960 -0.013 0.000 0.257 475 G C 0.727 175.613 174.900 -0.022 0.000 0.983 475 G CA 1.216 46.299 45.100 -0.028 0.000 0.676 475 G HN 2.337 nan 8.290 nan 0.000 0.528 476 A N -0.001 122.812 122.820 -0.010 0.000 2.404 476 A HA 0.822 5.135 4.320 -0.013 0.000 0.273 476 A C 0.806 178.382 177.584 -0.014 0.000 1.144 476 A CA 0.905 52.941 52.037 -0.001 0.000 0.806 476 A CB 0.559 19.564 19.000 0.007 0.000 1.080 476 A HN 2.026 nan 8.150 nan 0.000 0.509 477 A N 3.028 125.840 122.820 -0.013 0.000 2.316 477 A HA 0.604 4.916 4.320 -0.013 0.000 0.284 477 A C 0.791 178.383 177.584 0.012 0.000 1.115 477 A CA -0.338 51.680 52.037 -0.031 0.000 0.812 477 A CB 0.121 19.096 19.000 -0.042 0.000 1.064 477 A HN 0.915 nan 8.150 nan 0.000 0.489 478 S N 0.928 116.628 115.700 -0.001 0.000 2.573 478 S HA 0.030 4.492 4.470 -0.013 0.000 0.277 478 S C 0.578 175.246 174.600 0.114 0.000 1.346 478 S CA -0.179 58.038 58.200 0.028 0.000 1.034 478 S CB 0.035 63.236 63.200 0.001 0.000 0.879 478 S HN 0.799 nan 8.310 nan 0.000 0.528 479 N N 0.987 119.727 118.700 0.065 0.000 2.458 479 N HA 0.369 5.101 4.740 -0.013 0.000 0.258 479 N C -0.653 174.931 175.510 0.123 0.000 1.219 479 N CA 0.245 53.311 53.050 0.027 0.000 0.902 479 N CB 0.047 38.527 38.487 -0.011 0.000 1.076 479 N HN 0.488 nan 8.380 nan 0.000 0.455 480 F N -1.084 118.799 119.950 -0.113 0.000 2.686 480 F HA 0.532 5.050 4.527 -0.014 0.000 0.311 480 F C -1.056 174.691 175.800 -0.089 0.000 1.128 480 F CA -1.089 56.856 58.000 -0.091 0.000 0.946 480 F CB 1.090 40.031 39.000 -0.097 0.000 1.336 480 F HN 0.073 nan 8.300 nan 0.000 0.457 481 T N 3.021 117.645 114.554 0.116 0.000 2.794 481 T HA 0.526 4.869 4.350 -0.013 0.000 0.280 481 T C -1.296 173.498 174.700 0.156 0.000 0.987 481 T CA -0.380 61.724 62.100 0.007 0.000 0.993 481 T CB 1.374 70.257 68.868 0.023 0.000 0.939 481 T HN 0.661 nan 8.240 nan 0.000 0.449 482 L N 4.355 125.610 121.223 0.053 0.000 2.257 482 L HA 0.699 5.031 4.340 -0.013 0.000 0.290 482 L C 0.509 177.427 176.870 0.079 0.000 1.044 482 L CA -0.549 54.378 54.840 0.146 0.000 0.810 482 L CB -0.118 41.997 42.059 0.092 0.000 1.193 482 L HN 0.798 nan 8.230 nan 0.000 0.425 483 A N 6.868 129.745 122.820 0.095 0.000 2.536 483 A HA 0.349 4.661 4.320 -0.013 0.000 0.234 483 A C -2.220 175.398 177.584 0.058 0.000 1.076 483 A CA -0.697 51.380 52.037 0.066 0.000 0.769 483 A CB -0.945 18.094 19.000 0.065 0.000 1.020 483 A HN 0.700 nan 8.150 nan 0.000 0.508 484 P HA 0.203 nan 4.420 nan 0.000 0.261 484 P C 0.900 178.235 177.300 0.058 0.000 1.183 484 P CA 1.920 65.051 63.100 0.051 0.000 0.761 484 P CB 0.306 32.033 31.700 0.044 0.000 0.785 485 G N 2.486 111.328 108.800 0.069 0.000 2.168 485 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.257 485 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.257 485 G C 0.611 175.549 174.900 0.065 0.000 0.997 485 G CA -0.145 45.000 45.100 0.076 0.000 0.708 485 G HN 0.875 nan 8.290 nan 0.000 0.520 486 G N -0.563 108.274 108.800 0.063 0.000 2.403 486 G HA2 0.569 4.521 3.960 -0.013 0.000 0.259 486 G HA3 0.569 4.521 3.960 -0.013 0.000 0.259 486 G C -0.117 174.802 174.900 0.032 0.000 1.244 486 G CA 0.736 45.867 45.100 0.051 0.000 0.849 486 G HN 0.622 nan 8.290 nan 0.000 0.532 487 T N 0.530 115.074 114.554 -0.015 0.000 2.879 487 T HA 0.686 5.028 4.350 -0.013 0.000 0.290 487 T C -0.180 174.414 174.700 -0.176 0.000 0.993 487 T CA -0.100 61.956 62.100 -0.073 0.000 0.975 487 T CB 1.770 70.601 68.868 -0.061 0.000 0.981 487 T HN 1.005 nan 8.240 nan 0.000 0.439 488 A N 2.360 124.969 122.820 -0.352 0.000 2.498 488 A HA 0.926 5.239 4.320 -0.013 0.000 0.298 488 A C -1.304 175.701 177.584 -0.965 0.000 1.075 488 A CA -0.727 50.905 52.037 -0.676 0.000 0.714 488 A CB 1.664 20.137 19.000 -0.879 0.000 1.299 488 A HN 0.662 nan 8.150 nan 0.000 0.407 489 V N 1.755 121.080 119.914 -0.983 0.000 2.623 489 V HA 0.552 4.665 4.120 -0.013 0.000 0.304 489 V C -1.314 174.367 176.094 -0.687 0.000 1.054 489 V CA -0.485 61.407 62.300 -0.680 0.000 0.882 489 V CB 1.573 33.197 31.823 -0.330 0.000 1.002 489 V HN 0.838 nan 8.190 nan 0.000 0.424 490 W N 3.877 125.126 121.300 -0.086 0.000 2.819 490 W HA 0.748 5.403 4.660 -0.009 0.000 0.337 490 W C -0.298 176.165 176.519 -0.093 0.000 1.077 490 W CA -0.612 56.688 57.345 -0.075 0.000 1.226 490 W CB 2.181 31.549 29.460 -0.153 0.000 1.419 490 W HN 0.720 nan 8.180 nan 0.000 0.502 491 Q N 1.195 121.097 119.800 0.171 0.000 2.553 491 Q HA 0.700 5.033 4.340 -0.013 0.000 0.293 491 Q C -2.193 173.944 176.000 0.228 0.000 1.038 491 Q CA -1.123 54.750 55.803 0.117 0.000 0.777 491 Q CB 3.472 32.257 28.738 0.078 0.000 1.487 491 Q HN 0.362 nan 8.270 nan 0.000 0.426 492 Y N 0.661 120.995 120.300 0.056 0.000 2.401 492 Y HA 0.532 5.074 4.550 -0.013 0.000 0.330 492 Y C -1.650 174.298 175.900 0.080 0.000 1.071 492 Y CA -0.178 57.992 58.100 0.116 0.000 1.049 492 Y CB 2.304 40.829 38.460 0.108 0.000 1.239 492 Y HN 0.917 nan 8.280 nan 0.000 0.437 493 T N 1.775 115.959 114.554 -0.616 0.000 2.912 493 T HA 0.803 5.145 4.350 -0.013 0.000 0.288 493 T C -0.649 173.625 174.700 -0.710 0.000 1.030 493 T CA -0.800 61.022 62.100 -0.463 0.000 1.020 493 T CB 2.018 70.760 68.868 -0.209 0.000 1.056 493 T HN 0.731 nan 8.240 nan 0.000 0.480 494 T N 0.547 114.884 114.554 -0.362 0.000 2.885 494 T HA 0.389 4.732 4.350 -0.013 0.000 0.322 494 T C -1.769 172.888 174.700 -0.072 0.000 1.387 494 T CA -0.653 61.323 62.100 -0.207 0.000 1.041 494 T CB 1.582 70.389 68.868 -0.102 0.000 1.287 494 T HN 0.695 nan 8.240 nan 0.000 0.491 495 D N 1.960 122.337 120.400 -0.038 0.000 2.382 495 D HA 0.523 5.155 4.640 -0.013 0.000 0.245 495 D C 0.047 176.342 176.300 -0.008 0.000 1.120 495 D CA 0.137 54.126 54.000 -0.019 0.000 0.890 495 D CB 1.249 42.042 40.800 -0.013 0.000 1.201 495 D HN 0.709 nan 8.370 nan 0.000 0.433 496 A N 0.915 123.723 122.820 -0.019 0.000 2.301 496 A HA 0.443 4.756 4.320 -0.013 0.000 0.312 496 A C 1.013 178.584 177.584 -0.022 0.000 1.182 496 A CA -0.501 51.517 52.037 -0.032 0.000 0.826 496 A CB 0.489 19.442 19.000 -0.078 0.000 1.134 496 A HN 0.564 nan 8.150 nan 0.000 0.501 497 T N -1.223 113.326 114.554 -0.008 0.000 3.044 497 T HA 0.186 4.529 4.350 -0.013 0.000 0.250 497 T C 0.633 175.346 174.700 0.021 0.000 1.081 497 T CA 0.827 62.934 62.100 0.011 0.000 1.040 497 T CB -0.466 68.413 68.868 0.018 0.000 0.962 497 T HN 0.826 nan 8.240 nan 0.000 0.506 498 T N 1.108 115.663 114.554 0.002 0.000 2.887 498 T HA 0.590 4.932 4.350 -0.013 0.000 0.288 498 T C -3.295 171.410 174.700 0.009 0.000 1.021 498 T CA -2.397 59.716 62.100 0.021 0.000 1.000 498 T CB 2.084 70.955 68.868 0.006 0.000 1.034 498 T HN -0.140 nan 8.240 nan 0.000 0.467 499 P HA 0.414 nan 4.420 nan 0.000 0.271 499 P C -0.930 176.404 177.300 0.057 0.000 1.216 499 P CA -0.274 62.918 63.100 0.153 0.000 0.771 499 P CB 0.437 32.345 31.700 0.348 0.000 0.864 500 I N 3.669 124.220 120.570 -0.031 0.000 2.534 500 I HA 0.363 4.525 4.170 -0.013 0.000 0.288 500 I C 0.234 176.422 176.117 0.119 0.000 1.077 500 I CA -0.860 60.384 61.300 -0.094 0.000 1.051 500 I CB 2.067 39.732 38.000 -0.558 0.000 1.234 500 I HN 0.135 nan 8.210 nan 0.000 0.425 501 I N 4.580 125.281 120.570 0.218 0.000 2.365 501 I HA 0.328 4.490 4.170 -0.013 0.000 0.291 501 I C 1.156 177.403 176.117 0.216 0.000 1.004 501 I CA 0.229 61.657 61.300 0.213 0.000 1.311 501 I CB 1.625 39.686 38.000 0.102 0.000 1.401 501 I HN 0.848 nan 8.210 nan 0.000 0.491 502 G N 4.672 113.398 108.800 -0.123 0.000 2.724 502 G HA2 0.063 4.016 3.960 -0.013 0.000 0.205 502 G HA3 0.063 4.016 3.960 -0.013 0.000 0.205 502 G C 0.301 175.018 174.900 -0.306 0.000 1.112 502 G CA 0.250 45.083 45.100 -0.445 0.000 0.793 502 G HN 0.522 nan 8.290 nan 0.000 0.526 503 N N -1.064 117.368 118.700 -0.447 0.000 2.745 503 N HA 0.438 5.171 4.740 -0.013 0.000 0.256 503 N C -1.947 173.245 175.510 -0.529 0.000 1.268 503 N CA -0.259 52.599 53.050 -0.321 0.000 0.887 503 N CB 2.176 40.633 38.487 -0.050 0.000 1.575 503 N HN -0.134 nan 8.380 nan 0.000 0.496 504 V N 0.403 120.004 119.914 -0.521 0.000 2.709 504 V HA 0.919 5.032 4.120 -0.013 0.000 0.308 504 V C 0.152 176.229 176.094 -0.029 0.000 1.062 504 V CA -0.612 61.482 62.300 -0.344 0.000 0.901 504 V CB 1.739 33.286 31.823 -0.461 0.000 1.003 504 V HN 0.785 nan 8.190 nan 0.000 0.425 505 G N 4.556 113.373 108.800 0.027 0.000 2.731 505 G HA2 0.735 4.687 3.960 -0.013 0.000 0.298 505 G HA3 0.735 4.687 3.960 -0.013 0.000 0.298 505 G C -3.217 171.759 174.900 0.127 0.000 1.424 505 G CA -1.308 43.866 45.100 0.123 0.000 1.029 505 G HN 0.490 nan 8.290 nan 0.000 0.518 506 P HA 0.175 nan 4.420 nan 0.000 0.275 506 P C 0.279 177.747 177.300 0.280 0.000 1.266 506 P CA -0.323 62.879 63.100 0.170 0.000 0.793 506 P CB 1.288 33.048 31.700 0.100 0.000 1.074 507 M N -0.463 119.232 119.600 0.158 0.000 2.371 507 M HA 0.285 4.758 4.480 -0.013 0.000 0.246 507 M C 0.550 176.616 176.300 -0.389 0.000 1.103 507 M CA 0.341 55.697 55.300 0.092 0.000 1.010 507 M CB -0.506 32.179 32.600 0.142 0.000 1.457 507 M HN 0.446 nan 8.290 nan 0.000 0.486 508 M N 0.906 120.318 119.600 -0.312 0.000 2.234 508 M HA 0.598 5.071 4.480 -0.013 0.000 0.267 508 M C -2.071 174.107 176.300 -0.203 0.000 1.022 508 M CA -0.205 54.885 55.300 -0.350 0.000 0.993 508 M CB 2.023 34.496 32.600 -0.211 0.000 1.836 508 M HN 0.038 nan 8.290 nan 0.000 0.479 509 A N 3.754 126.467 122.820 -0.177 0.000 2.586 509 A HA 0.631 4.944 4.320 -0.013 0.000 0.291 509 A C -1.814 175.759 177.584 -0.018 0.000 1.062 509 A CA -0.989 51.022 52.037 -0.044 0.000 0.666 509 A CB 1.629 20.662 19.000 0.055 0.000 1.281 509 A HN 0.858 nan 8.150 nan 0.000 0.421 510 K N 0.353 120.746 120.400 -0.012 0.000 2.090 510 K HA 0.656 4.969 4.320 -0.013 0.000 0.250 510 K C -2.710 173.876 176.600 -0.023 0.000 1.004 510 K CA -1.607 54.671 56.287 -0.015 0.000 0.919 510 K CB 0.186 32.676 32.500 -0.017 0.000 1.045 510 K HN 0.257 nan 8.250 nan 0.000 0.471 511 P HA -0.095 nan 4.420 nan 0.000 0.263 511 P C 0.519 177.774 177.300 -0.075 0.000 1.175 511 P CA 1.665 64.710 63.100 -0.091 0.000 0.761 511 P CB 0.429 32.076 31.700 -0.089 0.000 0.794 512 G N 0.767 109.509 108.800 -0.098 0.000 2.258 512 G HA2 -0.226 3.727 3.960 -0.013 0.000 0.233 512 G HA3 -0.226 3.727 3.960 -0.013 0.000 0.233 512 G C 0.191 175.060 174.900 -0.052 0.000 1.006 512 G CA -0.095 44.962 45.100 -0.071 0.000 0.620 512 G HN 0.555 nan 8.290 nan 0.000 0.511 513 V N 1.984 121.877 119.914 -0.035 0.000 2.775 513 V HA 0.480 4.593 4.120 -0.013 0.000 0.299 513 V C 1.018 177.107 176.094 -0.009 0.000 1.062 513 V CA 0.625 62.919 62.300 -0.011 0.000 1.063 513 V CB 1.518 33.351 31.823 0.017 0.000 0.994 513 V HN 0.299 nan 8.190 nan 0.000 0.483 514 T N 6.324 120.873 114.554 -0.008 0.000 2.749 514 T HA 0.495 4.838 4.350 -0.013 0.000 0.295 514 T C -0.034 174.676 174.700 0.017 0.000 0.936 514 T CA 0.019 62.114 62.100 -0.007 0.000 1.060 514 T CB 0.034 68.889 68.868 -0.022 0.000 0.904 514 T HN 0.562 nan 8.240 nan 0.000 0.500 515 I N 0.419 121.005 120.570 0.027 0.000 2.707 515 I HA 0.685 4.847 4.170 -0.013 0.000 0.309 515 I C -0.224 175.874 176.117 -0.032 0.000 1.001 515 I CA -0.827 60.493 61.300 0.033 0.000 1.129 515 I CB 1.798 39.835 38.000 0.062 0.000 1.308 515 I HN 0.284 nan 8.210 nan 0.000 0.466 516 T N 5.513 120.044 114.554 -0.039 0.000 2.756 516 T HA 0.567 4.909 4.350 -0.013 0.000 0.290 516 T C -0.140 174.476 174.700 -0.139 0.000 0.985 516 T CA -0.176 61.876 62.100 -0.080 0.000 0.955 516 T CB 0.627 69.470 68.868 -0.041 0.000 0.930 516 T HN 0.356 nan 8.240 nan 0.000 0.451 517 I N 3.705 124.147 120.570 -0.213 0.000 2.330 517 I HA 0.363 4.525 4.170 -0.013 0.000 0.289 517 I C -0.372 175.643 176.117 -0.169 0.000 1.001 517 I CA -0.751 60.375 61.300 -0.290 0.000 1.193 517 I CB 1.243 38.972 38.000 -0.452 0.000 1.345 517 I HN 0.452 nan 8.210 nan 0.000 0.461 518 D N 4.492 124.812 120.400 -0.134 0.000 2.252 518 D HA 0.800 5.432 4.640 -0.013 0.000 0.245 518 D C 0.263 176.463 176.300 -0.167 0.000 1.009 518 D CA -0.060 53.895 54.000 -0.075 0.000 0.870 518 D CB 2.471 43.187 40.800 -0.140 0.000 1.251 518 D HN 0.773 nan 8.370 nan 0.000 0.460 519 G N 0.471 109.119 108.800 -0.252 0.000 2.512 519 G HA2 0.263 4.216 3.960 -0.013 0.000 0.181 519 G HA3 0.263 4.216 3.960 -0.013 0.000 0.181 519 G C -1.357 173.267 174.900 -0.460 0.000 1.173 519 G CA -0.622 44.241 45.100 -0.395 0.000 0.988 519 G HN 0.311 nan 8.290 nan 0.000 0.485 520 R N -0.785 119.381 120.500 -0.556 0.000 2.707 520 R HA 0.620 4.953 4.340 -0.013 0.000 0.272 520 R C 0.501 176.456 176.300 -0.575 0.000 1.011 520 R CA 0.022 55.861 56.100 -0.436 0.000 0.893 520 R CB 1.227 31.530 30.300 0.005 0.000 1.233 520 R HN 2.282 nan 8.270 nan 0.000 0.464 521 G N 0.855 109.442 108.800 -0.355 0.000 2.136 521 G HA2 -0.289 3.663 3.960 -0.013 0.000 0.242 521 G HA3 -0.289 3.663 3.960 -0.013 0.000 0.242 521 G C 0.601 175.500 174.900 -0.000 0.000 0.989 521 G CA 0.471 45.482 45.100 -0.148 0.000 0.682 521 G HN 0.575 nan 8.290 nan 0.000 0.522 522 F N 0.939 120.907 119.950 0.030 0.000 2.407 522 F HA 0.311 4.830 4.527 -0.013 0.000 0.299 522 F C 2.044 178.061 175.800 0.363 0.000 1.097 522 F CA 0.837 58.891 58.000 0.090 0.000 1.422 522 F CB 0.103 38.939 39.000 -0.274 0.000 1.067 522 F HN 0.862 nan 8.300 nan 0.000 0.539 523 G N 0.403 109.445 108.800 0.402 0.000 2.756 523 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.678 523 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.678 523 G C 0.467 175.627 174.900 0.434 0.000 1.349 523 G CA -0.259 45.046 45.100 0.343 0.000 0.847 523 G HN 0.254 nan 8.290 nan 0.000 0.548 524 S N -0.749 115.101 115.700 0.250 0.000 2.517 524 S HA 0.499 4.961 4.470 -0.013 0.000 0.214 524 S C 1.298 175.966 174.600 0.112 0.000 0.991 524 S CA 1.032 59.370 58.200 0.230 0.000 0.906 524 S CB 0.740 64.015 63.200 0.124 0.000 0.789 524 S HN 1.995 nan 8.310 nan 0.000 0.513 525 G N 1.391 110.165 108.800 -0.044 0.000 2.377 525 G HA2 0.448 4.401 3.960 -0.013 0.000 0.299 525 G HA3 0.448 4.401 3.960 -0.013 0.000 0.299 525 G C -0.691 173.781 174.900 -0.713 0.000 1.150 525 G CA -0.882 44.077 45.100 -0.236 0.000 0.847 525 G HN 0.240 nan 8.290 nan 0.000 0.501 526 K N 0.917 120.849 120.400 -0.780 0.000 2.484 526 K HA 0.227 4.540 4.320 -0.013 0.000 0.280 526 K C 0.946 176.851 176.600 -1.157 0.000 1.013 526 K CA 0.450 55.983 56.287 -1.257 0.000 1.029 526 K CB 1.015 33.179 32.500 -0.559 0.000 0.902 526 K HN 0.542 nan 8.250 nan 0.000 0.481 527 G N 1.728 109.443 108.800 -1.809 0.000 3.410 527 G HA2 0.328 4.280 3.960 -0.013 0.000 0.189 527 G HA3 0.328 4.280 3.960 -0.013 0.000 0.189 527 G C -0.721 173.937 174.900 -0.403 0.000 1.404 527 G CA -0.171 44.458 45.100 -0.784 0.000 0.898 527 G HN 0.508 nan 8.290 nan 0.000 0.650 528 T N -0.540 113.987 114.554 -0.044 0.000 2.916 528 T HA 0.566 4.908 4.350 -0.013 0.000 0.305 528 T C -1.174 173.531 174.700 0.010 0.000 1.119 528 T CA -0.279 61.775 62.100 -0.077 0.000 1.008 528 T CB 2.223 70.964 68.868 -0.211 0.000 1.129 528 T HN 0.316 nan 8.240 nan 0.000 0.480 529 V N 2.558 122.402 119.914 -0.116 0.000 2.555 529 V HA 0.542 4.654 4.120 -0.013 0.000 0.302 529 V C -1.403 174.549 176.094 -0.237 0.000 1.038 529 V CA -0.880 61.359 62.300 -0.101 0.000 0.887 529 V CB 1.366 33.159 31.823 -0.051 0.000 0.991 529 V HN 0.847 nan 8.190 nan 0.000 0.434 530 Y N 3.251 123.515 120.300 -0.060 0.000 2.364 530 Y HA 0.623 5.166 4.550 -0.013 0.000 0.340 530 Y C -0.519 175.313 175.900 -0.114 0.000 0.975 530 Y CA -0.608 57.498 58.100 0.010 0.000 1.089 530 Y CB 1.825 40.293 38.460 0.014 0.000 1.192 530 Y HN 0.511 nan 8.280 nan 0.000 0.454 531 F N 2.456 122.468 119.950 0.104 0.000 2.325 531 F HA 0.530 5.049 4.527 -0.013 0.000 0.369 531 F C 0.937 176.888 175.800 0.250 0.000 1.095 531 F CA -0.322 57.718 58.000 0.065 0.000 1.082 531 F CB 0.922 39.822 39.000 -0.167 0.000 1.289 531 F HN 0.803 nan 8.300 nan 0.000 0.462 532 G N 2.514 111.585 108.800 0.453 0.000 2.591 532 G HA2 -0.385 3.568 3.960 -0.013 0.000 0.298 532 G HA3 -0.385 3.568 3.960 -0.013 0.000 0.298 532 G C 1.046 176.122 174.900 0.292 0.000 1.195 532 G CA 0.530 45.865 45.100 0.392 0.000 0.989 532 G HN 0.828 nan 8.290 nan 0.000 0.551 533 T N -1.926 112.788 114.554 0.267 0.000 3.122 533 T HA 0.445 4.787 4.350 -0.013 0.000 0.250 533 T C 0.845 175.735 174.700 0.316 0.000 1.067 533 T CA 1.310 63.557 62.100 0.244 0.000 0.966 533 T CB 0.100 69.061 68.868 0.154 0.000 1.002 533 T HN 0.730 nan 8.240 nan 0.000 0.542 534 T N 3.263 117.999 114.554 0.302 0.000 2.729 534 T HA 0.643 4.985 4.350 -0.013 0.000 0.296 534 T C 0.251 175.042 174.700 0.150 0.000 0.928 534 T CA -0.536 61.685 62.100 0.202 0.000 1.045 534 T CB 0.833 69.787 68.868 0.144 0.000 0.902 534 T HN 0.512 nan 8.240 nan 0.000 0.500 535 A N 3.686 126.509 122.820 0.006 0.000 2.331 535 A HA 0.650 4.963 4.320 -0.013 0.000 0.283 535 A C -0.152 177.327 177.584 -0.175 0.000 1.142 535 A CA -0.557 51.288 52.037 -0.320 0.000 0.812 535 A CB 0.504 19.295 19.000 -0.349 0.000 1.074 535 A HN 0.674 nan 8.150 nan 0.000 0.497 536 V N 2.773 122.579 119.914 -0.181 0.000 2.487 536 V HA 0.692 4.804 4.120 -0.013 0.000 0.298 536 V C 0.357 176.390 176.094 -0.101 0.000 1.028 536 V CA 0.124 62.373 62.300 -0.087 0.000 0.860 536 V CB 1.501 33.324 31.823 0.001 0.000 0.991 536 V HN 1.219 nan 8.190 nan 0.000 0.427 537 T N 0.841 115.343 114.554 -0.087 0.000 2.804 537 T HA 0.860 5.202 4.350 -0.013 0.000 0.290 537 T C 0.580 175.240 174.700 -0.068 0.000 1.099 537 T CA 0.120 62.167 62.100 -0.089 0.000 1.011 537 T CB 1.546 70.349 68.868 -0.109 0.000 1.291 537 T HN 1.673 nan 8.240 nan 0.000 0.523 538 G N 1.144 109.896 108.800 -0.079 0.000 2.622 538 G HA2 -0.109 3.843 3.960 -0.013 0.000 0.307 538 G HA3 -0.109 3.843 3.960 -0.013 0.000 0.307 538 G C 1.327 176.203 174.900 -0.041 0.000 1.226 538 G CA 1.323 46.385 45.100 -0.064 0.000 0.997 538 G HN 1.895 nan 8.290 nan 0.000 0.551 539 A N -0.735 122.063 122.820 -0.036 0.000 2.070 539 A HA 0.097 4.410 4.320 -0.013 0.000 0.220 539 A C 1.900 179.469 177.584 -0.023 0.000 1.159 539 A CA 2.322 54.342 52.037 -0.027 0.000 0.656 539 A CB -0.370 18.613 19.000 -0.028 0.000 0.800 539 A HN 0.608 nan 8.150 nan 0.000 0.453 540 D N -0.395 119.988 120.400 -0.029 0.000 2.347 540 D HA 0.058 4.691 4.640 -0.013 0.000 0.215 540 D C 0.289 176.582 176.300 -0.010 0.000 0.976 540 D CA 0.525 54.506 54.000 -0.032 0.000 0.884 540 D CB 0.040 40.810 40.800 -0.050 0.000 0.915 540 D HN 0.442 nan 8.370 nan 0.000 0.526 541 I N 1.365 121.943 120.570 0.013 0.000 2.291 541 I HA -0.001 4.162 4.170 -0.013 0.000 0.290 541 I C 1.483 177.629 176.117 0.047 0.000 1.050 541 I CA -0.457 60.878 61.300 0.059 0.000 1.245 541 I CB 1.998 40.080 38.000 0.137 0.000 1.405 541 I HN -0.297 nan 8.210 nan 0.000 0.478 542 V N 5.991 125.923 119.914 0.029 0.000 2.358 542 V HA -0.032 4.081 4.120 -0.013 0.000 0.246 542 V C 0.966 177.081 176.094 0.036 0.000 1.047 542 V CA 1.521 63.831 62.300 0.017 0.000 1.035 542 V CB -0.303 31.518 31.823 -0.003 0.000 0.658 542 V HN 0.849 nan 8.190 nan 0.000 0.452 543 A N -1.696 121.159 122.820 0.057 0.000 2.574 543 A HA 0.637 4.949 4.320 -0.013 0.000 0.297 543 A C -2.052 175.622 177.584 0.151 0.000 1.062 543 A CA -0.395 51.690 52.037 0.080 0.000 0.686 543 A CB 1.723 20.741 19.000 0.030 0.000 1.285 543 A HN 0.241 nan 8.150 nan 0.000 0.403 544 W N 2.729 124.017 121.300 -0.020 0.000 3.211 544 W HA 0.561 5.214 4.660 -0.012 0.000 0.335 544 W C -1.185 175.351 176.519 0.027 0.000 1.113 544 W CA -0.242 57.097 57.345 -0.009 0.000 1.235 544 W CB 1.726 31.171 29.460 -0.025 0.000 1.365 544 W HN 1.070 nan 8.180 nan 0.000 0.476 545 E N 1.527 121.801 120.200 0.124 0.000 2.454 545 E HA 0.195 4.537 4.350 -0.013 0.000 0.279 545 E C -0.438 176.239 176.600 0.129 0.000 1.029 545 E CA -0.591 55.935 56.400 0.210 0.000 0.831 545 E CB 1.546 31.316 29.700 0.116 0.000 1.405 545 E HN 0.159 nan 8.360 nan 0.000 0.463 546 D N -0.082 120.401 120.400 0.139 0.000 2.190 546 D HA -0.165 4.467 4.640 -0.013 0.000 0.200 546 D C 1.601 177.831 176.300 -0.116 0.000 0.992 546 D CA 2.657 56.696 54.000 0.066 0.000 0.854 546 D CB 0.169 40.984 40.800 0.025 0.000 0.936 546 D HN 0.559 nan 8.370 nan 0.000 0.462 547 T N -3.742 110.773 114.554 -0.065 0.000 3.023 547 T HA 0.148 4.491 4.350 -0.013 0.000 0.253 547 T C 0.514 175.239 174.700 0.040 0.000 1.038 547 T CA -0.506 61.506 62.100 -0.146 0.000 0.962 547 T CB 0.439 69.261 68.868 -0.076 0.000 1.018 547 T HN 0.118 nan 8.240 nan 0.000 0.521 548 Q N 0.134 120.013 119.800 0.131 0.000 2.295 548 Q HA 0.621 4.954 4.340 -0.013 0.000 0.268 548 Q C -2.149 173.767 176.000 -0.140 0.000 1.010 548 Q CA -0.802 55.029 55.803 0.046 0.000 0.856 548 Q CB 1.992 30.720 28.738 -0.017 0.000 1.349 548 Q HN 0.436 nan 8.270 nan 0.000 0.412 549 I N 2.574 122.952 120.570 -0.320 0.000 2.509 549 I HA 0.380 4.542 4.170 -0.013 0.000 0.293 549 I C -0.713 175.259 176.117 -0.242 0.000 1.020 549 I CA -0.643 60.388 61.300 -0.448 0.000 1.088 549 I CB 2.258 39.728 38.000 -0.883 0.000 1.267 549 I HN 0.525 nan 8.210 nan 0.000 0.430 550 Q N 4.807 124.530 119.800 -0.128 0.000 2.325 550 Q HA 0.676 5.009 4.340 -0.013 0.000 0.270 550 Q C -1.436 174.540 176.000 -0.040 0.000 1.020 550 Q CA -0.536 55.221 55.803 -0.076 0.000 0.785 550 Q CB 3.361 32.072 28.738 -0.045 0.000 1.259 550 Q HN 0.474 nan 8.270 nan 0.000 0.452 551 V N 2.974 122.868 119.914 -0.033 0.000 2.925 551 V HA 0.511 4.623 4.120 -0.013 0.000 0.311 551 V C -1.493 174.598 176.094 -0.005 0.000 1.104 551 V CA -0.751 61.550 62.300 0.001 0.000 0.954 551 V CB 2.251 34.092 31.823 0.029 0.000 1.022 551 V HN 0.716 nan 8.190 nan 0.000 0.427 552 K N 5.651 126.029 120.400 -0.038 0.000 2.130 552 K HA 0.550 4.863 4.320 -0.013 0.000 0.268 552 K C -0.488 175.984 176.600 -0.214 0.000 0.983 552 K CA -0.576 55.660 56.287 -0.086 0.000 0.893 552 K CB 1.737 34.189 32.500 -0.079 0.000 1.066 552 K HN 0.646 nan 8.250 nan 0.000 0.450 553 I N 4.905 125.306 120.570 -0.281 0.000 2.742 553 I HA -0.034 4.128 4.170 -0.013 0.000 0.287 553 I C -1.506 174.292 176.117 -0.532 0.000 1.186 553 I CA -1.283 59.648 61.300 -0.616 0.000 1.417 553 I CB 0.118 37.936 38.000 -0.304 0.000 1.377 553 I HN 0.528 nan 8.210 nan 0.000 0.556 554 P HA 0.064 nan 4.420 nan 0.000 0.273 554 P C -0.685 176.443 177.300 -0.287 0.000 1.250 554 P CA -0.569 62.304 63.100 -0.378 0.000 0.793 554 P CB 0.752 32.243 31.700 -0.348 0.000 1.011 555 A N 1.286 124.004 122.820 -0.171 0.000 3.037 555 A HA 0.413 4.726 4.320 -0.013 0.000 0.272 555 A C 0.582 178.117 177.584 -0.081 0.000 1.723 555 A CA -0.421 51.550 52.037 -0.110 0.000 1.413 555 A CB -1.491 17.467 19.000 -0.069 0.000 1.112 555 A HN 0.377 nan 8.150 nan 0.000 0.606 556 V N -0.935 118.912 119.914 -0.112 0.000 2.850 556 V HA 0.668 4.780 4.120 -0.013 0.000 0.315 556 V C -2.577 173.543 176.094 0.045 0.000 1.064 556 V CA -2.690 59.588 62.300 -0.037 0.000 0.979 556 V CB 0.694 32.429 31.823 -0.146 0.000 1.039 556 V HN 0.446 nan 8.190 nan 0.000 0.452 557 P HA 0.198 nan 4.420 nan 0.000 0.267 557 P C 0.430 177.862 177.300 0.221 0.000 1.195 557 P CA 0.651 63.845 63.100 0.157 0.000 0.773 557 P CB 0.119 31.916 31.700 0.163 0.000 0.837 558 G N 0.840 109.730 108.800 0.150 0.000 2.432 558 G HA2 0.463 4.416 3.960 -0.013 0.000 0.239 558 G HA3 0.463 4.416 3.960 -0.013 0.000 0.239 558 G C 0.185 175.208 174.900 0.205 0.000 1.291 558 G CA 0.467 45.661 45.100 0.156 0.000 0.863 558 G HN 0.798 nan 8.290 nan 0.000 0.560 559 G N 0.214 109.166 108.800 0.253 0.000 2.343 559 G HA2 0.336 4.289 3.960 -0.013 0.000 0.289 559 G HA3 0.336 4.289 3.960 -0.013 0.000 0.289 559 G C -1.380 173.627 174.900 0.179 0.000 1.295 559 G CA -0.969 44.213 45.100 0.137 0.000 0.869 559 G HN 0.602 nan 8.290 nan 0.000 0.522 560 I N 0.702 121.262 120.570 -0.017 0.000 2.359 560 I HA 0.560 4.722 4.170 -0.013 0.000 0.294 560 I C -0.788 175.288 176.117 -0.067 0.000 0.987 560 I CA -0.829 60.509 61.300 0.064 0.000 1.225 560 I CB 0.687 38.700 38.000 0.021 0.000 1.366 560 I HN 0.443 nan 8.210 nan 0.000 0.466 561 Y N 3.063 123.499 120.300 0.228 0.000 2.499 561 Y HA 0.387 4.930 4.550 -0.013 0.000 0.347 561 Y C 0.155 176.176 175.900 0.202 0.000 0.987 561 Y CA -0.992 57.253 58.100 0.241 0.000 1.044 561 Y CB 1.476 40.154 38.460 0.363 0.000 1.245 561 Y HN 0.444 nan 8.280 nan 0.000 0.461 562 D N 2.464 123.028 120.400 0.273 0.000 2.255 562 D HA 0.401 5.034 4.640 -0.013 0.000 0.249 562 D C -0.438 175.908 176.300 0.076 0.000 1.078 562 D CA 0.078 54.172 54.000 0.158 0.000 0.896 562 D CB 1.614 42.469 40.800 0.093 0.000 1.194 562 D HN 0.368 nan 8.370 nan 0.000 0.429 563 I N 1.575 122.137 120.570 -0.013 0.000 2.460 563 I HA 0.418 4.581 4.170 -0.013 0.000 0.298 563 I C 0.382 176.450 176.117 -0.083 0.000 0.989 563 I CA -0.612 60.553 61.300 -0.224 0.000 1.173 563 I CB 1.635 39.404 38.000 -0.386 0.000 1.338 563 I HN -0.003 nan 8.210 nan 0.000 0.456 564 R N 3.727 124.180 120.500 -0.079 0.000 2.668 564 R HA 0.725 5.058 4.340 -0.013 0.000 0.272 564 R C -1.863 174.474 176.300 0.061 0.000 1.019 564 R CA -0.619 55.490 56.100 0.015 0.000 0.894 564 R CB 2.669 32.987 30.300 0.030 0.000 1.228 564 R HN 0.376 nan 8.270 nan 0.000 0.460 565 V N 1.697 121.640 119.914 0.048 0.000 2.715 565 V HA 0.812 4.924 4.120 -0.013 0.000 0.310 565 V C -0.689 175.524 176.094 0.198 0.000 1.054 565 V CA -0.624 61.708 62.300 0.054 0.000 0.928 565 V CB 1.836 33.536 31.823 -0.204 0.000 1.007 565 V HN 0.893 nan 8.190 nan 0.000 0.437 566 A N 3.335 126.330 122.820 0.292 0.000 2.359 566 A HA 0.738 5.051 4.320 -0.013 0.000 0.303 566 A C -0.258 177.506 177.584 0.301 0.000 1.066 566 A CA -0.789 51.412 52.037 0.274 0.000 0.730 566 A CB 0.926 20.112 19.000 0.310 0.000 1.211 566 A HN 0.933 nan 8.150 nan 0.000 0.439 567 N N 1.836 120.705 118.700 0.281 0.000 2.294 567 N HA 0.346 5.078 4.740 -0.013 0.000 0.248 567 N C 1.140 176.692 175.510 0.070 0.000 1.300 567 N CA 0.153 53.378 53.050 0.293 0.000 0.925 567 N CB 0.343 39.001 38.487 0.286 0.000 1.188 567 N HN 0.604 nan 8.380 nan 0.000 0.512 568 A N -0.923 121.872 122.820 -0.041 0.000 2.070 568 A HA 0.046 4.358 4.320 -0.013 0.000 0.220 568 A C 1.976 179.539 177.584 -0.036 0.000 1.159 568 A CA 1.807 53.779 52.037 -0.109 0.000 0.656 568 A CB -1.271 17.640 19.000 -0.148 0.000 0.800 568 A HN 0.873 nan 8.150 nan 0.000 0.453 569 A N -2.232 120.594 122.820 0.010 0.000 2.218 569 A HA 0.422 4.735 4.320 -0.013 0.000 0.209 569 A C 1.793 179.397 177.584 0.032 0.000 1.168 569 A CA 1.213 53.262 52.037 0.019 0.000 0.804 569 A CB -0.615 18.404 19.000 0.031 0.000 0.834 569 A HN 1.781 nan 8.150 nan 0.000 0.482 570 G N -2.025 106.805 108.800 0.050 0.000 2.195 570 G HA2 0.102 4.055 3.960 -0.013 0.000 0.224 570 G HA3 0.102 4.055 3.960 -0.013 0.000 0.224 570 G C 0.432 175.374 174.900 0.071 0.000 0.990 570 G CA 0.082 45.219 45.100 0.062 0.000 0.639 570 G HN 1.563 nan 8.290 nan 0.000 0.514 571 A N 0.506 123.372 122.820 0.076 0.000 2.451 571 A HA 0.804 5.117 4.320 -0.013 0.000 0.266 571 A C 0.856 178.498 177.584 0.097 0.000 1.119 571 A CA 1.136 53.216 52.037 0.072 0.000 0.786 571 A CB 0.366 19.407 19.000 0.069 0.000 1.061 571 A HN 2.035 nan 8.150 nan 0.000 0.503 572 A N 2.951 125.813 122.820 0.070 0.000 2.302 572 A HA 0.662 4.974 4.320 -0.013 0.000 0.285 572 A C 0.906 178.529 177.584 0.065 0.000 1.105 572 A CA 0.151 52.230 52.037 0.069 0.000 0.816 572 A CB 0.212 19.216 19.000 0.007 0.000 1.067 572 A HN 1.653 nan 8.150 nan 0.000 0.489 573 S N 1.593 117.339 115.700 0.077 0.000 2.694 573 S HA 0.378 4.840 4.470 -0.013 0.000 0.278 573 S C 0.311 174.936 174.600 0.042 0.000 1.152 573 S CA -0.576 57.668 58.200 0.073 0.000 1.010 573 S CB 0.148 63.417 63.200 0.116 0.000 1.104 573 S HN 0.926 nan 8.310 nan 0.000 0.547 574 N N 0.007 118.733 118.700 0.043 0.000 2.340 574 N HA 0.095 4.827 4.740 -0.013 0.000 0.236 574 N C -0.474 175.075 175.510 0.064 0.000 1.296 574 N CA -0.247 52.829 53.050 0.044 0.000 0.896 574 N CB -0.122 38.398 38.487 0.055 0.000 1.127 574 N HN 0.695 nan 8.380 nan 0.000 0.442 575 I N 0.544 121.146 120.570 0.053 0.000 2.365 575 I HA 0.072 4.234 4.170 -0.013 0.000 0.291 575 I C -0.660 175.520 176.117 0.105 0.000 1.004 575 I CA -0.653 60.683 61.300 0.061 0.000 1.311 575 I CB 0.465 38.481 38.000 0.027 0.000 1.401 575 I HN 0.489 nan 8.210 nan 0.000 0.491 576 Y N 7.023 127.320 120.300 -0.004 0.000 2.356 576 Y HA 0.191 4.733 4.550 -0.013 0.000 0.334 576 Y C 0.115 176.038 175.900 0.039 0.000 0.958 576 Y CA -0.767 57.343 58.100 0.017 0.000 1.196 576 Y CB 0.469 38.924 38.460 -0.009 0.000 1.137 576 Y HN 0.593 nan 8.280 nan 0.000 0.485 577 D N 2.350 122.726 120.400 -0.040 0.000 2.529 577 D HA 0.164 4.796 4.640 -0.013 0.000 0.273 577 D C -0.115 176.246 176.300 0.101 0.000 1.197 577 D CA -0.633 53.398 54.000 0.051 0.000 1.070 577 D CB 0.871 41.671 40.800 -0.000 0.000 1.134 577 D HN 0.565 nan 8.370 nan 0.000 0.590 578 N N -2.145 116.632 118.700 0.129 0.000 2.776 578 N HA -0.228 4.505 4.740 -0.013 0.000 0.249 578 N C -1.350 174.288 175.510 0.214 0.000 1.111 578 N CA 0.166 53.295 53.050 0.132 0.000 0.711 578 N CB -1.937 36.593 38.487 0.071 0.000 1.065 578 N HN 0.418 nan 8.380 nan 0.000 0.556 579 F N 1.475 121.529 119.950 0.174 0.000 2.410 579 F HA 0.389 4.908 4.527 -0.013 0.000 0.348 579 F C 0.661 176.602 175.800 0.234 0.000 1.106 579 F CA -0.565 57.560 58.000 0.208 0.000 1.163 579 F CB 0.803 39.939 39.000 0.228 0.000 1.129 579 F HN 0.144 nan 8.300 nan 0.000 0.516 580 E N 5.553 125.419 120.200 -0.556 0.000 2.109 580 E HA 0.401 4.743 4.350 -0.013 0.000 0.278 580 E C -1.518 174.886 176.600 -0.327 0.000 0.954 580 E CA -0.726 55.521 56.400 -0.254 0.000 0.779 580 E CB 1.213 30.809 29.700 -0.172 0.000 1.093 580 E HN 0.508 nan 8.360 nan 0.000 0.401 581 V N 6.556 126.504 119.914 0.056 0.000 2.385 581 V HA 0.187 4.300 4.120 -0.013 0.000 0.269 581 V C 0.418 176.543 176.094 0.052 0.000 1.043 581 V CA -0.443 61.902 62.300 0.076 0.000 0.906 581 V CB 0.735 32.631 31.823 0.122 0.000 0.995 581 V HN 0.695 nan 8.190 nan 0.000 0.467 582 L N 4.073 125.293 121.223 -0.005 0.000 2.436 582 L HA 0.228 4.560 4.340 -0.013 0.000 0.265 582 L C 1.756 178.636 176.870 0.016 0.000 1.168 582 L CA -0.127 54.713 54.840 -0.001 0.000 0.815 582 L CB 0.872 42.915 42.059 -0.027 0.000 1.109 582 L HN 0.665 nan 8.230 nan 0.000 0.462 583 T N 0.535 115.102 114.554 0.021 0.000 2.833 583 T HA 0.057 4.400 4.350 -0.013 0.000 0.269 583 T C 0.649 175.356 174.700 0.011 0.000 1.054 583 T CA 1.090 63.203 62.100 0.023 0.000 1.135 583 T CB -0.006 68.877 68.868 0.024 0.000 0.869 583 T HN 0.900 nan 8.240 nan 0.000 0.466 584 G N -0.150 108.652 108.800 0.004 0.000 2.348 584 G HA2 0.337 4.289 3.960 -0.013 0.000 0.296 584 G HA3 0.337 4.289 3.960 -0.013 0.000 0.296 584 G C -2.077 172.819 174.900 -0.007 0.000 1.258 584 G CA -0.844 44.255 45.100 -0.001 0.000 0.868 584 G HN 0.008 nan 8.290 nan 0.000 0.488 585 D N 0.549 120.945 120.400 -0.007 0.000 2.378 585 D HA 0.318 4.951 4.640 -0.013 0.000 0.238 585 D C -0.095 176.201 176.300 -0.006 0.000 1.180 585 D CA 0.571 54.564 54.000 -0.012 0.000 0.895 585 D CB 0.798 41.593 40.800 -0.009 0.000 1.192 585 D HN 0.171 nan 8.370 nan 0.000 0.438 586 Q N 0.166 119.957 119.800 -0.015 0.000 2.345 586 Q HA 0.562 4.894 4.340 -0.013 0.000 0.268 586 Q C -0.422 175.587 176.000 0.015 0.000 1.054 586 Q CA -0.968 54.834 55.803 -0.002 0.000 0.835 586 Q CB 2.315 31.035 28.738 -0.031 0.000 1.339 586 Q HN 0.324 nan 8.270 nan 0.000 0.447 587 V N -1.965 117.980 119.914 0.051 0.000 2.962 587 V HA 0.730 4.842 4.120 -0.013 0.000 0.313 587 V C -0.295 175.873 176.094 0.124 0.000 1.099 587 V CA -0.864 61.487 62.300 0.086 0.000 0.971 587 V CB 1.968 33.848 31.823 0.096 0.000 1.028 587 V HN 0.668 nan 8.190 nan 0.000 0.430 588 T N 2.409 117.067 114.554 0.174 0.000 2.767 588 T HA 0.642 4.985 4.350 -0.013 0.000 0.288 588 T C -0.296 174.533 174.700 0.214 0.000 0.963 588 T CA -0.263 61.972 62.100 0.225 0.000 1.019 588 T CB 1.263 70.329 68.868 0.330 0.000 0.923 588 T HN 0.683 nan 8.240 nan 0.000 0.468 589 V N 4.035 124.069 119.914 0.200 0.000 2.459 589 V HA 0.464 4.576 4.120 -0.013 0.000 0.295 589 V C 0.341 176.483 176.094 0.080 0.000 1.029 589 V CA -1.069 61.266 62.300 0.058 0.000 0.874 589 V CB 1.673 33.427 31.823 -0.114 0.000 0.985 589 V HN 0.745 nan 8.190 nan 0.000 0.438 590 R N 4.053 124.576 120.500 0.038 0.000 2.216 590 R HA 0.420 4.752 4.340 -0.013 0.000 0.332 590 R C -1.324 174.987 176.300 0.019 0.000 1.056 590 R CA -0.206 55.995 56.100 0.168 0.000 0.901 590 R CB 0.322 30.747 30.300 0.208 0.000 1.039 590 R HN 0.529 nan 8.270 nan 0.000 0.456 591 F N 3.928 123.978 119.950 0.167 0.000 2.404 591 F HA 0.387 4.907 4.527 -0.013 0.000 0.339 591 F C -0.115 175.820 175.800 0.225 0.000 1.105 591 F CA -0.674 57.432 58.000 0.178 0.000 1.087 591 F CB 1.870 41.020 39.000 0.250 0.000 1.143 591 F HN 0.115 nan 8.300 nan 0.000 0.491 592 V N 4.844 124.907 119.914 0.249 0.000 2.638 592 V HA 0.505 4.618 4.120 -0.013 0.000 0.306 592 V C -0.986 175.066 176.094 -0.070 0.000 1.052 592 V CA -0.769 61.541 62.300 0.017 0.000 0.885 592 V CB 2.125 33.764 31.823 -0.305 0.000 0.999 592 V HN 0.581 nan 8.190 nan 0.000 0.424 593 I N 4.595 125.077 120.570 -0.146 0.000 2.499 593 I HA 0.561 4.724 4.170 -0.013 0.000 0.288 593 I C -0.559 175.519 176.117 -0.065 0.000 1.048 593 I CA 0.050 61.173 61.300 -0.296 0.000 1.062 593 I CB 1.766 39.270 38.000 -0.827 0.000 1.238 593 I HN 0.616 nan 8.210 nan 0.000 0.426 594 N N 5.146 123.820 118.700 -0.043 0.000 2.459 594 N HA 0.378 5.110 4.740 -0.013 0.000 0.288 594 N C -0.433 175.104 175.510 0.046 0.000 1.186 594 N CA -0.579 52.472 53.050 0.003 0.000 0.917 594 N CB 1.227 39.704 38.487 -0.016 0.000 1.219 594 N HN 0.683 nan 8.380 nan 0.000 0.525 595 N N -0.844 117.858 118.700 0.004 0.000 2.721 595 N HA -0.211 4.522 4.740 -0.013 0.000 0.249 595 N C -1.005 174.475 175.510 -0.050 0.000 1.072 595 N CA 0.464 53.501 53.050 -0.023 0.000 0.710 595 N CB -0.780 37.726 38.487 0.032 0.000 0.993 595 N HN 0.589 nan 8.380 nan 0.000 0.547 596 A N 0.522 123.302 122.820 -0.067 0.000 2.736 596 A HA 0.408 4.721 4.320 -0.013 0.000 0.335 596 A C 0.423 177.916 177.584 -0.152 0.000 1.446 596 A CA -0.219 51.670 52.037 -0.246 0.000 1.028 596 A CB 0.341 19.215 19.000 -0.209 0.000 1.154 596 A HN 0.192 nan 8.150 nan 0.000 0.507 597 T N 2.673 117.082 114.554 -0.241 0.000 2.794 597 T HA 0.477 4.819 4.350 -0.013 0.000 0.296 597 T C 0.755 175.483 174.700 0.047 0.000 0.949 597 T CA 0.437 62.505 62.100 -0.053 0.000 1.101 597 T CB 0.608 69.434 68.868 -0.070 0.000 0.905 597 T HN 0.787 nan 8.240 nan 0.000 0.516 598 T N 0.099 114.860 114.554 0.345 0.000 2.926 598 T HA 0.849 5.191 4.350 -0.013 0.000 0.289 598 T C 0.020 174.801 174.700 0.136 0.000 1.054 598 T CA -1.024 61.178 62.100 0.170 0.000 1.015 598 T CB 1.709 70.715 68.868 0.230 0.000 1.167 598 T HN 0.612 nan 8.240 nan 0.000 0.526 599 A N 1.279 124.133 122.820 0.057 0.000 2.298 599 A HA 0.721 5.033 4.320 -0.013 0.000 0.302 599 A C 0.620 178.218 177.584 0.022 0.000 1.177 599 A CA -1.145 50.911 52.037 0.032 0.000 0.912 599 A CB -0.245 18.764 19.000 0.014 0.000 1.331 599 A HN 1.449 nan 8.150 nan 0.000 0.504 600 L N -1.346 119.882 121.223 0.009 0.000 2.894 600 L HA 0.378 4.710 4.340 -0.013 0.000 0.286 600 L C 0.878 177.757 176.870 0.014 0.000 1.077 600 L CA 0.584 55.426 54.840 0.003 0.000 1.070 600 L CB -1.630 40.431 42.059 0.002 0.000 1.470 600 L HN 1.612 nan 8.230 nan 0.000 0.452 601 G N 1.635 110.448 108.800 0.022 0.000 2.221 601 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.265 601 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.265 601 G C 0.046 174.978 174.900 0.053 0.000 1.041 601 G CA 0.522 45.646 45.100 0.041 0.000 0.807 601 G HN 0.948 nan 8.290 nan 0.000 0.502 602 Q N -0.204 119.630 119.800 0.057 0.000 2.282 602 Q HA 0.567 4.899 4.340 -0.013 0.000 0.260 602 Q C -0.321 175.719 176.000 0.065 0.000 0.964 602 Q CA -0.851 54.978 55.803 0.044 0.000 0.880 602 Q CB 0.741 29.486 28.738 0.011 0.000 1.286 602 Q HN 0.364 nan 8.270 nan 0.000 0.445 603 N N 1.489 120.214 118.700 0.042 0.000 2.405 603 N HA 0.423 5.155 4.740 -0.013 0.000 0.285 603 N C -1.401 173.880 175.510 -0.382 0.000 1.262 603 N CA -0.452 52.517 53.050 -0.133 0.000 0.773 603 N CB 2.199 40.660 38.487 -0.044 0.000 1.490 603 N HN 0.298 nan 8.380 nan 0.000 0.486 604 V N 1.770 121.050 119.914 -1.057 0.000 2.539 604 V HA 0.545 4.658 4.120 -0.013 0.000 0.292 604 V C -0.690 175.061 176.094 -0.571 0.000 1.045 604 V CA -0.170 61.677 62.300 -0.756 0.000 0.945 604 V CB 0.438 31.482 31.823 -1.299 0.000 0.993 604 V HN 0.474 nan 8.190 nan 0.000 0.464 605 F N 3.492 123.328 119.950 -0.190 0.000 2.640 605 F HA 0.767 5.286 4.527 -0.013 0.000 0.324 605 F C -0.422 175.336 175.800 -0.071 0.000 1.077 605 F CA -0.910 56.989 58.000 -0.169 0.000 0.965 605 F CB 1.934 40.810 39.000 -0.207 0.000 1.351 605 F HN 0.344 nan 8.300 nan 0.000 0.487 606 L N 0.802 122.029 121.223 0.006 0.000 2.381 606 L HA 0.879 5.212 4.340 -0.013 0.000 0.268 606 L C -0.602 176.153 176.870 -0.192 0.000 0.997 606 L CA 0.138 54.834 54.840 -0.239 0.000 0.818 606 L CB 2.036 43.825 42.059 -0.451 0.000 1.310 606 L HN 0.667 nan 8.230 nan 0.000 0.416 607 T N 2.171 116.624 114.554 -0.168 0.000 2.787 607 T HA 0.947 5.289 4.350 -0.013 0.000 0.297 607 T C -0.725 173.778 174.700 -0.330 0.000 1.221 607 T CA -0.010 62.002 62.100 -0.147 0.000 1.006 607 T CB 1.488 70.394 68.868 0.064 0.000 1.328 607 T HN 1.219 nan 8.240 nan 0.000 0.509 608 G N 0.462 108.873 108.800 -0.650 0.000 2.489 608 G HA2 0.281 4.234 3.960 -0.013 0.000 0.305 608 G HA3 0.281 4.234 3.960 -0.013 0.000 0.305 608 G C -0.352 173.766 174.900 -1.304 0.000 1.311 608 G CA -0.081 44.312 45.100 -1.179 0.000 0.813 608 G HN 0.952 nan 8.290 nan 0.000 0.480 609 N N -1.479 116.614 118.700 -1.011 0.000 2.362 609 N HA 0.226 4.958 4.740 -0.013 0.000 0.204 609 N C 0.443 175.828 175.510 -0.207 0.000 1.166 609 N CA 0.117 52.833 53.050 -0.557 0.000 0.831 609 N CB 0.395 38.853 38.487 -0.049 0.000 1.008 609 N HN 0.555 nan 8.380 nan 0.000 0.472 610 V N -3.225 116.571 119.914 -0.196 0.000 2.960 610 V HA 0.413 4.526 4.120 -0.013 0.000 0.315 610 V C 1.322 177.369 176.094 -0.080 0.000 1.087 610 V CA -0.707 61.545 62.300 -0.080 0.000 0.982 610 V CB 1.416 33.216 31.823 -0.037 0.000 1.039 610 V HN 0.159 nan 8.190 nan 0.000 0.437 611 S N 0.443 116.128 115.700 -0.024 0.000 2.399 611 S HA -0.190 4.272 4.470 -0.013 0.000 0.231 611 S C 1.341 175.930 174.600 -0.018 0.000 1.022 611 S CA 1.565 59.757 58.200 -0.012 0.000 0.983 611 S CB -0.637 62.579 63.200 0.027 0.000 0.803 611 S HN 0.895 nan 8.310 nan 0.000 0.480 612 E N 0.805 120.997 120.200 -0.013 0.000 2.267 612 E HA 0.032 4.375 4.350 -0.013 0.000 0.197 612 E C 1.167 177.749 176.600 -0.030 0.000 0.998 612 E CA 0.581 56.981 56.400 -0.000 0.000 0.830 612 E CB -0.230 29.479 29.700 0.014 0.000 0.751 612 E HN 0.352 nan 8.360 nan 0.000 0.491 613 L N -1.351 119.818 121.223 -0.089 0.000 2.728 613 L HA 0.344 4.676 4.340 -0.013 0.000 0.238 613 L C 1.197 177.976 176.870 -0.151 0.000 1.143 613 L CA 0.780 55.525 54.840 -0.158 0.000 0.937 613 L CB 0.385 42.296 42.059 -0.246 0.000 1.225 613 L HN 0.211 nan 8.230 nan 0.000 0.507 614 G N -0.047 108.697 108.800 -0.093 0.000 2.176 614 G HA2 -0.352 3.601 3.960 -0.013 0.000 0.253 614 G HA3 -0.352 3.601 3.960 -0.013 0.000 0.253 614 G C 0.703 175.576 174.900 -0.044 0.000 0.979 614 G CA 0.150 45.216 45.100 -0.056 0.000 0.641 614 G HN 0.417 nan 8.290 nan 0.000 0.530 615 N N -1.465 117.168 118.700 -0.111 0.000 2.707 615 N HA -0.249 4.484 4.740 -0.013 0.000 0.253 615 N C 0.912 176.480 175.510 0.097 0.000 0.998 615 N CA 1.332 54.331 53.050 -0.085 0.000 0.751 615 N CB -1.153 37.343 38.487 0.015 0.000 0.920 615 N HN 1.040 nan 8.380 nan 0.000 0.539 616 W N -3.363 117.984 121.300 0.077 0.000 2.589 616 W HA -0.272 4.381 4.660 -0.012 0.000 0.272 616 W C 0.392 177.017 176.519 0.178 0.000 1.060 616 W CA 0.348 57.777 57.345 0.139 0.000 0.533 616 W CB -1.309 28.195 29.460 0.073 0.000 2.084 616 W HN 0.339 nan 8.180 nan 0.000 1.371 617 D N 1.230 121.785 120.400 0.259 0.000 2.336 617 D HA 0.131 4.763 4.640 -0.013 0.000 0.249 617 D C -0.360 176.001 176.300 0.101 0.000 1.213 617 D CA -1.959 52.146 54.000 0.176 0.000 0.870 617 D CB 1.066 41.916 40.800 0.084 0.000 1.076 617 D HN -0.123 nan 8.370 nan 0.000 0.483 618 P HA -0.143 nan 4.420 nan 0.000 0.221 618 P C 0.451 177.621 177.300 -0.217 0.000 1.145 618 P CA 0.834 63.837 63.100 -0.163 0.000 0.795 618 P CB 0.377 31.915 31.700 -0.271 0.000 0.775 619 N N -0.091 118.535 118.700 -0.124 0.000 2.396 619 N HA -0.088 4.645 4.740 -0.013 0.000 0.180 619 N C 0.951 176.397 175.510 -0.106 0.000 1.028 619 N CA 0.854 53.827 53.050 -0.129 0.000 0.893 619 N CB -0.653 37.791 38.487 -0.071 0.000 0.967 619 N HN 0.196 nan 8.380 nan 0.000 0.440 620 N N -0.512 118.144 118.700 -0.073 0.000 2.204 620 N HA 0.294 5.026 4.740 -0.013 0.000 0.219 620 N C -0.621 174.860 175.510 -0.048 0.000 1.151 620 N CA -0.176 52.845 53.050 -0.047 0.000 0.867 620 N CB 0.632 39.108 38.487 -0.020 0.000 1.043 620 N HN 0.131 nan 8.380 nan 0.000 0.516 621 A N 0.488 123.263 122.820 -0.076 0.000 2.406 621 A HA 0.279 4.591 4.320 -0.013 0.000 0.243 621 A C 0.120 177.734 177.584 0.051 0.000 1.082 621 A CA -0.148 51.868 52.037 -0.035 0.000 0.786 621 A CB 0.234 19.188 19.000 -0.077 0.000 1.029 621 A HN 0.107 nan 8.150 nan 0.000 0.495 622 I N 1.340 121.906 120.570 -0.005 0.000 2.441 622 I HA 0.532 4.694 4.170 -0.013 0.000 0.287 622 I C 0.992 176.978 176.117 -0.218 0.000 1.049 622 I CA 1.368 62.612 61.300 -0.092 0.000 1.381 622 I CB -0.314 37.608 38.000 -0.129 0.000 1.409 622 I HN 1.018 nan 8.210 nan 0.000 0.523 623 G N 8.075 116.602 108.800 -0.456 0.000 2.340 623 G HA2 0.106 4.059 3.960 -0.013 0.000 0.282 623 G HA3 0.106 4.059 3.960 -0.013 0.000 0.282 623 G C -3.237 171.249 174.900 -0.690 0.000 1.312 623 G CA -0.939 43.601 45.100 -0.934 0.000 0.942 623 G HN 0.368 nan 8.290 nan 0.000 0.495 624 P HA 0.431 nan 4.420 nan 0.000 0.268 624 P C 0.433 177.283 177.300 -0.750 0.000 1.205 624 P CA -0.054 62.391 63.100 -1.092 0.000 0.771 624 P CB 0.393 31.780 31.700 -0.522 0.000 0.858 625 M N 1.776 121.028 119.600 -0.579 0.000 2.167 625 M HA 0.156 4.628 4.480 -0.013 0.000 0.300 625 M C 0.063 176.426 176.300 0.105 0.000 1.171 625 M CA 0.437 55.551 55.300 -0.310 0.000 1.171 625 M CB 0.067 32.679 32.600 0.020 0.000 1.396 625 M HN 0.277 nan 8.290 nan 0.000 0.466 626 Y N 0.894 121.197 120.300 0.006 0.000 2.403 626 Y HA 0.290 4.832 4.550 -0.013 0.000 0.323 626 Y C 0.489 176.195 175.900 -0.322 0.000 1.226 626 Y CA -1.418 56.524 58.100 -0.263 0.000 1.235 626 Y CB 0.603 38.691 38.460 -0.619 0.000 1.248 626 Y HN 0.678 nan 8.280 nan 0.000 0.489 627 N N -1.243 117.404 118.700 -0.088 0.000 2.423 627 N HA 0.081 4.813 4.740 -0.013 0.000 0.262 627 N C -0.226 175.265 175.510 -0.031 0.000 1.467 627 N CA -0.113 52.853 53.050 -0.139 0.000 0.847 627 N CB 0.218 38.218 38.487 -0.812 0.000 1.394 627 N HN 0.455 nan 8.380 nan 0.000 0.495 628 Q N -0.406 119.437 119.800 0.072 0.000 2.577 628 Q HA 0.336 4.669 4.340 -0.013 0.000 0.242 628 Q C 1.349 177.311 176.000 -0.062 0.000 0.818 628 Q CA 0.738 56.531 55.803 -0.017 0.000 0.962 628 Q CB 0.773 29.469 28.738 -0.071 0.000 1.272 628 Q HN 0.192 nan 8.270 nan 0.000 0.593 629 V N 0.247 120.103 119.914 -0.097 0.000 2.398 629 V HA -0.043 4.070 4.120 -0.013 0.000 0.236 629 V C 2.272 177.938 176.094 -0.714 0.000 1.054 629 V CA 1.131 63.199 62.300 -0.388 0.000 1.060 629 V CB -0.545 31.026 31.823 -0.419 0.000 0.707 629 V HN -0.015 nan 8.190 nan 0.000 0.480 630 V N -1.553 117.780 119.914 -0.968 0.000 2.453 630 V HA -0.064 4.049 4.120 -0.013 0.000 0.247 630 V C 0.633 176.058 176.094 -1.115 0.000 1.048 630 V CA 1.434 62.983 62.300 -1.251 0.000 1.049 630 V CB -0.542 30.326 31.823 -1.591 0.000 0.672 630 V HN 0.496 nan 8.190 nan 0.000 0.457 631 Y N -1.529 118.419 120.300 -0.587 0.000 2.581 631 Y HA 0.688 5.230 4.550 -0.013 0.000 0.345 631 Y C -0.251 175.624 175.900 -0.042 0.000 1.036 631 Y CA -1.275 56.702 58.100 -0.205 0.000 1.042 631 Y CB 1.638 40.044 38.460 -0.090 0.000 1.289 631 Y HN -0.029 nan 8.280 nan 0.000 0.471 632 Q N 0.521 120.393 119.800 0.119 0.000 2.345 632 Q HA 0.318 4.651 4.340 -0.013 0.000 0.268 632 Q C -1.392 174.622 176.000 0.023 0.000 1.054 632 Q CA -1.009 54.823 55.803 0.049 0.000 0.835 632 Q CB 1.567 30.317 28.738 0.020 0.000 1.339 632 Q HN 0.580 nan 8.270 nan 0.000 0.447 633 Y N 4.169 124.349 120.300 -0.200 0.000 2.904 633 Y HA -0.032 4.510 4.550 -0.013 0.000 0.336 633 Y C -1.188 174.660 175.900 -0.086 0.000 1.263 633 Y CA -0.536 57.405 58.100 -0.265 0.000 1.547 633 Y CB 0.698 38.954 38.460 -0.339 0.000 1.272 633 Y HN 0.577 nan 8.280 nan 0.000 0.596 634 P HA 0.025 nan 4.420 nan 0.000 0.256 634 P C -0.651 176.534 177.300 -0.191 0.000 1.335 634 P CA 0.208 62.802 63.100 -0.843 0.000 0.808 634 P CB -0.150 31.090 31.700 -0.766 0.000 1.305 635 T N 0.603 115.102 114.554 -0.092 0.000 2.845 635 T HA 0.318 4.661 4.350 -0.013 0.000 0.288 635 T C -0.674 174.087 174.700 0.101 0.000 0.980 635 T CA 0.061 62.196 62.100 0.059 0.000 1.071 635 T CB 0.687 69.581 68.868 0.043 0.000 0.941 635 T HN 0.045 nan 8.240 nan 0.000 0.487 636 W N 2.747 124.088 121.300 0.069 0.000 2.844 636 W HA 0.620 5.272 4.660 -0.013 0.000 0.340 636 W C -0.847 175.799 176.519 0.211 0.000 1.093 636 W CA -1.009 56.425 57.345 0.148 0.000 1.212 636 W CB 1.069 30.562 29.460 0.055 0.000 1.422 636 W HN 0.720 nan 8.180 nan 0.000 0.515 637 Y N -0.031 120.494 120.300 0.375 0.000 2.588 637 Y HA 0.817 5.359 4.550 -0.013 0.000 0.343 637 Y C -1.921 174.265 175.900 0.477 0.000 1.065 637 Y CA -2.708 55.600 58.100 0.347 0.000 1.038 637 Y CB 1.651 40.326 38.460 0.359 0.000 1.297 637 Y HN 0.537 nan 8.280 nan 0.000 0.467 638 Y N 0.646 121.137 120.300 0.318 0.000 2.565 638 Y HA 0.339 4.882 4.550 -0.013 0.000 0.330 638 Y C -1.740 174.377 175.900 0.361 0.000 1.150 638 Y CA -1.107 57.097 58.100 0.173 0.000 1.055 638 Y CB 1.854 40.313 38.460 -0.001 0.000 1.337 638 Y HN 0.773 nan 8.280 nan 0.000 0.457 639 D N 4.109 124.545 120.400 0.060 0.000 2.317 639 D HA 0.449 5.082 4.640 -0.013 0.000 0.234 639 D C -1.007 175.417 176.300 0.206 0.000 1.112 639 D CA 0.092 54.230 54.000 0.229 0.000 0.840 639 D CB 1.923 42.893 40.800 0.284 0.000 1.078 639 D HN 0.187 nan 8.370 nan 0.000 0.486 640 V N 1.344 121.463 119.914 0.342 0.000 2.604 640 V HA 0.292 4.405 4.120 -0.013 0.000 0.305 640 V C 0.428 176.679 176.094 0.263 0.000 1.043 640 V CA -0.874 61.616 62.300 0.316 0.000 0.888 640 V CB 2.072 34.069 31.823 0.291 0.000 0.995 640 V HN 0.451 nan 8.190 nan 0.000 0.429 641 S N 3.404 119.222 115.700 0.196 0.000 2.505 641 S HA 0.598 5.061 4.470 -0.013 0.000 0.276 641 S C -0.431 174.241 174.600 0.121 0.000 1.274 641 S CA -0.418 57.856 58.200 0.125 0.000 1.053 641 S CB 0.416 63.642 63.200 0.043 0.000 0.919 641 S HN 0.924 nan 8.310 nan 0.000 0.490 642 V N 3.321 123.308 119.914 0.122 0.000 2.962 642 V HA 0.781 4.893 4.120 -0.013 0.000 0.313 642 V C -2.744 173.395 176.094 0.076 0.000 1.099 642 V CA -2.793 59.572 62.300 0.108 0.000 0.971 642 V CB 1.604 33.531 31.823 0.174 0.000 1.028 642 V HN 0.687 nan 8.190 nan 0.000 0.430 643 P HA 0.264 nan 4.420 nan 0.000 0.268 643 P C -0.240 177.085 177.300 0.041 0.000 1.205 643 P CA 0.454 63.575 63.100 0.036 0.000 0.771 643 P CB 0.929 32.646 31.700 0.028 0.000 0.858 644 A N 2.447 125.283 122.820 0.027 0.000 2.322 644 A HA 0.555 4.867 4.320 -0.013 0.000 0.269 644 A C 1.280 178.867 177.584 0.004 0.000 1.094 644 A CA 0.116 52.165 52.037 0.021 0.000 0.807 644 A CB -0.763 18.247 19.000 0.017 0.000 1.047 644 A HN 0.828 nan 8.150 nan 0.000 0.487 645 G N 0.425 109.217 108.800 -0.013 0.000 2.249 645 G HA2 -0.138 3.815 3.960 -0.013 0.000 0.273 645 G HA3 -0.138 3.815 3.960 -0.013 0.000 0.273 645 G C -0.071 174.813 174.900 -0.027 0.000 1.036 645 G CA 0.808 45.892 45.100 -0.027 0.000 0.824 645 G HN 1.639 nan 8.290 nan 0.000 0.504 646 Q N -1.764 118.020 119.800 -0.027 0.000 2.511 646 Q HA 0.700 5.032 4.340 -0.013 0.000 0.289 646 Q C -0.778 175.217 176.000 -0.009 0.000 1.021 646 Q CA -0.926 54.870 55.803 -0.010 0.000 0.785 646 Q CB 0.930 29.675 28.738 0.013 0.000 1.472 646 Q HN 0.101 nan 8.270 nan 0.000 0.411 647 T N 2.481 117.044 114.554 0.016 0.000 2.749 647 T HA 0.502 4.844 4.350 -0.013 0.000 0.295 647 T C 0.114 174.882 174.700 0.114 0.000 0.936 647 T CA -0.461 61.671 62.100 0.054 0.000 1.060 647 T CB -0.179 68.722 68.868 0.054 0.000 0.904 647 T HN 0.476 nan 8.240 nan 0.000 0.500 648 I N 0.199 120.887 120.570 0.195 0.000 2.493 648 I HA 0.684 4.846 4.170 -0.013 0.000 0.298 648 I C -0.213 176.129 176.117 0.375 0.000 0.998 648 I CA -1.040 60.398 61.300 0.231 0.000 1.137 648 I CB 1.751 39.878 38.000 0.212 0.000 1.310 648 I HN 0.391 nan 8.210 nan 0.000 0.445 649 E N 4.937 125.314 120.200 0.295 0.000 2.204 649 E HA 0.686 5.028 4.350 -0.013 0.000 0.276 649 E C -1.345 175.441 176.600 0.310 0.000 0.974 649 E CA -0.572 56.027 56.400 0.332 0.000 0.815 649 E CB 2.070 31.986 29.700 0.359 0.000 1.119 649 E HN 0.608 nan 8.360 nan 0.000 0.393 650 F N -0.856 119.158 119.950 0.107 0.000 2.713 650 F HA 0.652 5.172 4.527 -0.012 0.000 0.311 650 F C -1.221 174.669 175.800 0.149 0.000 1.141 650 F CA -1.189 56.766 58.000 -0.075 0.000 0.939 650 F CB 1.496 40.382 39.000 -0.190 0.000 1.325 650 F HN 0.083 nan 8.300 nan 0.000 0.453 651 K N 0.895 121.438 120.400 0.238 0.000 2.536 651 K HA 0.546 4.858 4.320 -0.013 0.000 0.269 651 K C -2.010 174.603 176.600 0.021 0.000 0.965 651 K CA -0.759 55.638 56.287 0.183 0.000 0.860 651 K CB 2.954 35.708 32.500 0.424 0.000 1.423 651 K HN 0.567 nan 8.250 nan 0.000 0.438 652 F N 1.848 121.899 119.950 0.169 0.000 2.403 652 F HA 0.571 5.091 4.527 -0.013 0.000 0.326 652 F C 0.333 176.234 175.800 0.169 0.000 1.081 652 F CA -0.752 57.343 58.000 0.158 0.000 1.041 652 F CB 0.989 40.089 39.000 0.166 0.000 1.234 652 F HN 0.282 nan 8.300 nan 0.000 0.503 653 L N -0.890 120.549 121.223 0.361 0.000 2.479 653 L HA 0.712 5.045 4.340 -0.013 0.000 0.255 653 L C -1.656 175.335 176.870 0.203 0.000 1.026 653 L CA -1.244 53.712 54.840 0.194 0.000 0.842 653 L CB 2.340 44.141 42.059 -0.429 0.000 1.444 653 L HN 0.412 nan 8.230 nan 0.000 0.409 654 K N 1.158 121.608 120.400 0.083 0.000 2.270 654 K HA 0.633 4.946 4.320 -0.013 0.000 0.255 654 K C -1.332 175.221 176.600 -0.078 0.000 0.936 654 K CA -0.818 55.454 56.287 -0.025 0.000 0.809 654 K CB 2.553 34.965 32.500 -0.147 0.000 1.131 654 K HN 0.514 nan 8.250 nan 0.000 0.427 655 K N 1.979 122.359 120.400 -0.033 0.000 2.345 655 K HA 0.226 4.539 4.320 -0.013 0.000 0.255 655 K C -1.117 175.460 176.600 -0.038 0.000 0.934 655 K CA -0.609 55.591 56.287 -0.146 0.000 0.801 655 K CB 2.168 34.408 32.500 -0.434 0.000 1.137 655 K HN 0.411 nan 8.250 nan 0.000 0.424 656 Q N 2.253 122.018 119.800 -0.059 0.000 2.533 656 Q HA 0.314 4.646 4.340 -0.013 0.000 0.251 656 Q C -0.025 175.952 176.000 -0.039 0.000 0.966 656 Q CA -0.009 55.779 55.803 -0.024 0.000 0.714 656 Q CB 1.204 29.933 28.738 -0.014 0.000 1.284 656 Q HN 0.882 nan 8.270 nan 0.000 0.478 657 G N 1.789 110.565 108.800 -0.039 0.000 2.536 657 G HA2 -0.304 3.648 3.960 -0.013 0.000 0.280 657 G HA3 -0.304 3.648 3.960 -0.013 0.000 0.280 657 G C 0.283 175.138 174.900 -0.075 0.000 1.152 657 G CA 0.227 45.301 45.100 -0.044 0.000 0.970 657 G HN 0.534 nan 8.290 nan 0.000 0.549 658 S N 1.279 116.940 115.700 -0.065 0.000 2.575 658 S HA 0.393 4.856 4.470 -0.013 0.000 0.237 658 S C 0.485 175.040 174.600 -0.074 0.000 0.975 658 S CA 0.834 58.986 58.200 -0.080 0.000 0.960 658 S CB 0.383 63.551 63.200 -0.055 0.000 0.822 658 S HN 0.852 nan 8.310 nan 0.000 0.472 659 T N 2.406 116.919 114.554 -0.068 0.000 2.739 659 T HA 0.328 4.671 4.350 -0.013 0.000 0.298 659 T C -0.051 174.591 174.700 -0.097 0.000 0.929 659 T CA -0.204 61.864 62.100 -0.053 0.000 1.014 659 T CB 0.872 69.722 68.868 -0.031 0.000 0.914 659 T HN -0.083 nan 8.240 nan 0.000 0.509 660 V N 4.566 124.410 119.914 -0.117 0.000 2.407 660 V HA 0.355 4.467 4.120 -0.013 0.000 0.278 660 V C 0.452 176.457 176.094 -0.149 0.000 1.037 660 V CA -0.565 61.593 62.300 -0.238 0.000 0.900 660 V CB 1.446 33.061 31.823 -0.347 0.000 0.983 660 V HN 0.918 nan 8.190 nan 0.000 0.459 661 T N 4.856 119.339 114.554 -0.118 0.000 2.842 661 T HA 0.358 4.701 4.350 -0.013 0.000 0.308 661 T C -0.515 174.281 174.700 0.159 0.000 1.041 661 T CA -0.295 61.847 62.100 0.070 0.000 0.964 661 T CB 0.239 69.156 68.868 0.082 0.000 0.972 661 T HN 0.554 nan 8.240 nan 0.000 0.460 662 W N 1.904 123.307 121.300 0.171 0.000 2.215 662 W HA 0.350 5.002 4.660 -0.012 0.000 0.342 662 W C 0.924 177.516 176.519 0.122 0.000 1.237 662 W CA -0.876 56.555 57.345 0.142 0.000 1.283 662 W CB 0.454 29.937 29.460 0.038 0.000 1.131 662 W HN 0.533 nan 8.180 nan 0.000 0.606 663 E N 0.609 120.891 120.200 0.136 0.000 2.404 663 E HA 0.264 4.606 4.350 -0.013 0.000 0.261 663 E C 0.574 177.122 176.600 -0.086 0.000 1.074 663 E CA -0.149 56.043 56.400 -0.346 0.000 0.917 663 E CB 0.561 29.880 29.700 -0.636 0.000 0.965 663 E HN 0.577 nan 8.360 nan 0.000 0.433 664 G N 0.023 108.753 108.800 -0.116 0.000 2.557 664 G HA2 0.571 4.524 3.960 -0.013 0.000 0.292 664 G HA3 0.571 4.524 3.960 -0.013 0.000 0.292 664 G C 0.089 174.921 174.900 -0.114 0.000 1.237 664 G CA 0.124 45.183 45.100 -0.068 0.000 0.978 664 G HN 0.728 nan 8.290 nan 0.000 0.498 665 G N -1.790 106.953 108.800 -0.095 0.000 2.498 665 G HA2 0.456 4.409 3.960 -0.013 0.000 0.651 665 G HA3 0.456 4.409 3.960 -0.013 0.000 0.651 665 G C 0.021 174.854 174.900 -0.111 0.000 1.284 665 G CA -0.015 45.028 45.100 -0.095 0.000 0.950 665 G HN 1.923 nan 8.290 nan 0.000 0.511 666 A N -0.258 122.504 122.820 -0.097 0.000 2.287 666 A HA 0.699 5.011 4.320 -0.013 0.000 0.273 666 A C 0.616 178.135 177.584 -0.108 0.000 1.091 666 A CA -0.189 51.787 52.037 -0.102 0.000 0.817 666 A CB 0.236 19.193 19.000 -0.072 0.000 1.069 666 A HN 0.970 nan 8.150 nan 0.000 0.492 667 N N 0.896 119.536 118.700 -0.100 0.000 2.458 667 N HA 0.129 4.862 4.740 -0.013 0.000 0.258 667 N C 0.064 175.505 175.510 -0.115 0.000 1.219 667 N CA 0.372 53.386 53.050 -0.060 0.000 0.902 667 N CB 0.324 38.844 38.487 0.054 0.000 1.076 667 N HN 0.537 nan 8.380 nan 0.000 0.455 668 R N 0.252 120.574 120.500 -0.298 0.000 2.679 668 R HA 0.345 4.678 4.340 -0.013 0.000 0.269 668 R C 0.335 176.422 176.300 -0.355 0.000 1.076 668 R CA -0.150 55.672 56.100 -0.464 0.000 1.160 668 R CB 0.377 30.095 30.300 -0.969 0.000 1.054 668 R HN 0.588 nan 8.270 nan 0.000 0.507 669 T N -1.303 113.224 114.554 -0.045 0.000 2.906 669 T HA 0.684 5.026 4.350 -0.013 0.000 0.295 669 T C -1.044 173.977 174.700 0.536 0.000 1.075 669 T CA -0.802 61.447 62.100 0.248 0.000 1.005 669 T CB 1.518 70.485 68.868 0.164 0.000 1.136 669 T HN 0.460 nan 8.240 nan 0.000 0.498 670 F N 0.491 120.661 119.950 0.367 0.000 2.635 670 F HA 0.533 5.052 4.527 -0.013 0.000 0.314 670 F C -1.288 174.610 175.800 0.164 0.000 1.119 670 F CA -0.494 57.673 58.000 0.279 0.000 1.000 670 F CB 1.879 41.086 39.000 0.345 0.000 1.278 670 F HN 0.741 nan 8.300 nan 0.000 0.446 671 T N 3.706 117.930 114.554 -0.551 0.000 2.749 671 T HA 0.423 4.766 4.350 -0.013 0.000 0.287 671 T C -0.105 174.106 174.700 -0.816 0.000 0.970 671 T CA -0.431 61.402 62.100 -0.446 0.000 0.980 671 T CB 0.726 69.441 68.868 -0.255 0.000 0.924 671 T HN 0.719 nan 8.240 nan 0.000 0.456 672 T N 3.009 117.304 114.554 -0.432 0.000 2.919 672 T HA 0.332 4.674 4.350 -0.013 0.000 0.302 672 T C -2.281 172.324 174.700 -0.158 0.000 1.031 672 T CA -1.643 60.310 62.100 -0.246 0.000 1.127 672 T CB 0.228 69.102 68.868 0.010 0.000 0.952 672 T HN 0.248 nan 8.240 nan 0.000 0.540 673 P HA 0.064 nan 4.420 nan 0.000 0.269 673 P C 1.133 178.429 177.300 -0.006 0.000 1.217 673 P CA -0.212 62.873 63.100 -0.024 0.000 0.783 673 P CB 0.421 32.140 31.700 0.033 0.000 0.898 674 T N -2.763 111.790 114.554 -0.003 0.000 3.043 674 T HA 0.093 4.435 4.350 -0.013 0.000 0.263 674 T C 0.833 175.543 174.700 0.018 0.000 1.094 674 T CA 0.481 62.583 62.100 0.003 0.000 1.127 674 T CB -0.358 68.509 68.868 -0.001 0.000 0.905 674 T HN 0.662 nan 8.240 nan 0.000 0.490 675 S N -1.062 114.656 115.700 0.030 0.000 2.625 675 S HA 0.700 5.163 4.470 -0.013 0.000 0.271 675 S C 0.196 174.836 174.600 0.067 0.000 1.161 675 S CA -0.414 57.813 58.200 0.045 0.000 0.820 675 S CB 1.360 64.580 63.200 0.035 0.000 1.137 675 S HN 1.406 nan 8.310 nan 0.000 0.470 676 G N 0.731 109.587 108.800 0.093 0.000 2.693 676 G HA2 0.204 4.156 3.960 -0.013 0.000 0.226 676 G HA3 0.204 4.156 3.960 -0.013 0.000 0.226 676 G C -0.066 174.913 174.900 0.133 0.000 1.354 676 G CA 0.265 45.433 45.100 0.113 0.000 0.873 676 G HN 2.220 nan 8.290 nan 0.000 0.562 677 T N -2.394 112.239 114.554 0.133 0.000 2.905 677 T HA 1.044 5.386 4.350 -0.013 0.000 0.283 677 T C 0.139 174.916 174.700 0.129 0.000 1.031 677 T CA 0.517 62.705 62.100 0.148 0.000 1.002 677 T CB 1.875 70.841 68.868 0.164 0.000 1.200 677 T HN 2.628 nan 8.240 nan 0.000 0.560 678 A N 0.050 122.946 122.820 0.127 0.000 2.610 678 A HA 0.763 5.075 4.320 -0.013 0.000 0.291 678 A C -0.694 176.906 177.584 0.026 0.000 1.086 678 A CA -0.913 51.202 52.037 0.130 0.000 0.677 678 A CB 1.421 20.594 19.000 0.287 0.000 1.278 678 A HN 0.912 nan 8.150 nan 0.000 0.414 679 T N 0.648 115.187 114.554 -0.024 0.000 2.886 679 T HA 0.574 4.916 4.350 -0.013 0.000 0.292 679 T C -1.182 173.364 174.700 -0.256 0.000 1.012 679 T CA -0.338 61.699 62.100 -0.105 0.000 0.982 679 T CB 1.486 70.363 68.868 0.015 0.000 1.018 679 T HN 0.704 nan 8.240 nan 0.000 0.451 680 V N 4.412 124.078 119.914 -0.413 0.000 2.350 680 V HA 0.481 4.594 4.120 -0.013 0.000 0.285 680 V C -0.179 175.844 176.094 -0.119 0.000 1.014 680 V CA -0.904 61.153 62.300 -0.406 0.000 0.831 680 V CB 1.320 32.721 31.823 -0.703 0.000 1.000 680 V HN 0.752 nan 8.190 nan 0.000 0.433 681 N N 4.308 122.977 118.700 -0.050 0.000 2.417 681 N HA 0.652 5.384 4.740 -0.013 0.000 0.274 681 N C -1.301 174.212 175.510 0.005 0.000 0.987 681 N CA -0.007 53.018 53.050 -0.041 0.000 0.912 681 N CB 2.087 40.547 38.487 -0.046 0.000 1.177 681 N HN 0.413 nan 8.380 nan 0.000 0.490 682 V N 2.917 122.833 119.914 0.004 0.000 3.181 682 V HA 0.499 4.611 4.120 -0.013 0.000 0.308 682 V C -0.665 175.416 176.094 -0.021 0.000 1.214 682 V CA -0.987 61.333 62.300 0.032 0.000 1.053 682 V CB 2.585 34.506 31.823 0.164 0.000 1.069 682 V HN 0.695 nan 8.190 nan 0.000 0.441 683 N N 1.240 119.940 118.700 0.001 0.000 2.321 683 N HA 0.225 4.958 4.740 -0.013 0.000 0.299 683 N C -1.061 174.475 175.510 0.043 0.000 1.048 683 N CA -0.559 52.506 53.050 0.025 0.000 0.836 683 N CB 1.675 40.183 38.487 0.034 0.000 1.269 683 N HN 0.778 nan 8.380 nan 0.000 0.486 684 W N 3.477 124.736 121.300 -0.067 0.000 2.347 684 W HA 0.004 4.656 4.660 -0.013 0.000 0.333 684 W C -0.696 175.828 176.519 0.008 0.000 1.383 684 W CA 0.354 57.677 57.345 -0.037 0.000 1.283 684 W CB 0.374 29.807 29.460 -0.045 0.000 1.253 684 W HN 0.450 nan 8.180 nan 0.000 0.563 685 Q N 7.545 127.039 119.800 -0.510 0.000 2.360 685 Q HA 0.228 4.560 4.340 -0.013 0.000 0.254 685 Q C -1.922 173.868 176.000 -0.350 0.000 0.975 685 Q CA -1.692 53.937 55.803 -0.291 0.000 0.912 685 Q CB 1.369 29.961 28.738 -0.244 0.000 1.212 685 Q HN 0.183 nan 8.270 nan 0.000 0.452 686 P HA 0.000 nan 4.420 nan 0.000 0.216 686 P CA 0.000 63.205 63.100 0.175 0.000 0.800 686 P CB 0.000 31.827 31.700 0.211 0.000 0.726