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 1pam_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 LDFRFAQKAR 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 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 2 P HA 0.219 nan 4.420 nan 0.000 0.274 2 P C -0.050 177.222 177.300 -0.047 0.000 1.246 2 P CA 0.242 63.322 63.100 -0.034 0.000 0.795 2 P CB 0.596 32.275 31.700 -0.036 0.000 1.006 3 D N 0.127 120.506 120.400 -0.034 0.000 2.190 3 D HA -0.173 4.475 4.640 0.012 0.000 0.200 3 D C 1.166 177.423 176.300 -0.072 0.000 0.992 3 D CA 2.168 56.150 54.000 -0.030 0.000 0.854 3 D CB -1.492 39.328 40.800 0.033 0.000 0.936 3 D HN 0.460 nan 8.370 nan 0.000 0.462 4 T N -2.740 111.764 114.554 -0.085 0.000 3.148 4 T HA 0.057 4.415 4.350 0.012 0.000 0.253 4 T C 1.040 175.658 174.700 -0.136 0.000 1.134 4 T CA -0.070 61.956 62.100 -0.122 0.000 1.051 4 T CB -0.214 68.590 68.868 -0.108 0.000 0.959 4 T HN 0.122 nan 8.240 nan 0.000 0.525 5 S N 0.481 116.108 115.700 -0.122 0.000 2.560 5 S HA 0.158 4.635 4.470 0.012 0.000 0.284 5 S C 1.424 175.922 174.600 -0.170 0.000 1.327 5 S CA -0.386 57.739 58.200 -0.125 0.000 1.055 5 S CB 1.088 64.226 63.200 -0.104 0.000 0.868 5 S HN 0.239 nan 8.310 nan 0.000 0.506 6 V N 4.605 124.418 119.914 -0.168 0.000 2.720 6 V HA -0.086 4.041 4.120 0.012 0.000 0.256 6 V C 2.025 177.971 176.094 -0.247 0.000 1.082 6 V CA 2.451 64.626 62.300 -0.209 0.000 1.101 6 V CB -0.746 30.977 31.823 -0.167 0.000 0.693 6 V HN 1.007 nan 8.190 nan 0.000 0.479 7 S N 0.063 115.641 115.700 -0.203 0.000 2.607 7 S HA 0.021 4.499 4.470 0.012 0.000 0.224 7 S C 1.018 175.530 174.600 -0.147 0.000 0.969 7 S CA 0.310 58.398 58.200 -0.186 0.000 0.927 7 S CB -0.647 62.471 63.200 -0.138 0.000 0.772 7 S HN 0.637 nan 8.310 nan 0.000 0.533 8 N N 2.346 120.947 118.700 -0.165 0.000 2.508 8 N HA 0.197 4.945 4.740 0.012 0.000 0.253 8 N C 0.364 175.795 175.510 -0.133 0.000 1.145 8 N CA -0.122 52.848 53.050 -0.132 0.000 0.973 8 N CB 0.435 38.835 38.487 -0.146 0.000 1.305 8 N HN 0.339 nan 8.380 nan 0.000 0.506 9 K N 1.788 122.178 120.400 -0.017 0.000 2.418 9 K HA -0.002 4.325 4.320 0.012 0.000 0.195 9 K C 0.924 177.698 176.600 0.290 0.000 1.035 9 K CA 0.631 57.008 56.287 0.150 0.000 1.003 9 K CB 0.459 33.042 32.500 0.139 0.000 0.793 9 K HN 0.419 nan 8.250 nan 0.000 0.494 10 Q N 0.497 120.397 119.800 0.166 0.000 2.163 10 Q HA 0.056 4.403 4.340 0.012 0.000 0.198 10 Q C -0.261 175.879 176.000 0.232 0.000 0.954 10 Q CA 0.917 56.840 55.803 0.200 0.000 0.851 10 Q CB 0.332 29.133 28.738 0.105 0.000 0.928 10 Q HN 0.247 nan 8.270 nan 0.000 0.459 11 N N -1.085 117.686 118.700 0.117 0.000 2.225 11 N HA 0.377 5.124 4.740 0.012 0.000 0.298 11 N C -1.193 174.264 175.510 -0.088 0.000 1.076 11 N CA -0.386 52.667 53.050 0.005 0.000 0.792 11 N CB 1.233 39.718 38.487 -0.003 0.000 1.498 11 N HN -0.101 nan 8.380 nan 0.000 0.474 12 F N 0.172 119.743 119.950 -0.632 0.000 2.724 12 F HA 0.254 4.788 4.527 0.011 0.000 0.310 12 F C 1.460 176.989 175.800 -0.451 0.000 1.107 12 F CA -0.268 57.379 58.000 -0.589 0.000 1.218 12 F CB 0.402 38.852 39.000 -0.916 0.000 1.042 12 F HN 0.424 nan 8.300 nan 0.000 0.540 13 S N -0.748 114.815 115.700 -0.229 0.000 2.442 13 S HA -0.180 4.298 4.470 0.012 0.000 0.236 13 S C 2.124 176.526 174.600 -0.331 0.000 1.007 13 S CA 1.776 59.821 58.200 -0.259 0.000 0.965 13 S CB -0.663 62.389 63.200 -0.247 0.000 0.773 13 S HN 0.533 nan 8.310 nan 0.000 0.504 14 T N -0.519 113.837 114.554 -0.330 0.000 3.129 14 T HA 0.114 4.472 4.350 0.012 0.000 0.251 14 T C 0.104 174.660 174.700 -0.240 0.000 1.117 14 T CA -0.119 61.788 62.100 -0.322 0.000 1.034 14 T CB -0.096 68.596 68.868 -0.294 0.000 0.968 14 T HN 0.111 nan 8.240 nan 0.000 0.526 15 D N 0.866 121.138 120.400 -0.213 0.000 2.326 15 D HA 0.516 5.164 4.640 0.012 0.000 0.251 15 D C -0.811 175.443 176.300 -0.077 0.000 1.023 15 D CA -0.460 53.451 54.000 -0.147 0.000 0.966 15 D CB 2.468 43.177 40.800 -0.152 0.000 1.156 15 D HN 0.025 nan 8.370 nan 0.000 0.494 16 V N 2.020 121.916 119.914 -0.029 0.000 2.444 16 V HA 0.334 4.461 4.120 0.012 0.000 0.294 16 V C 0.231 176.388 176.094 0.106 0.000 1.022 16 V CA -0.682 61.627 62.300 0.015 0.000 0.850 16 V CB 1.492 33.306 31.823 -0.014 0.000 0.992 16 V HN 0.359 nan 8.190 nan 0.000 0.426 17 I N 4.575 125.249 120.570 0.174 0.000 2.396 17 I HA 0.344 4.522 4.170 0.012 0.000 0.292 17 I C -0.869 175.449 176.117 0.336 0.000 0.999 17 I CA -0.534 60.939 61.300 0.289 0.000 1.310 17 I CB 1.054 39.256 38.000 0.337 0.000 1.404 17 I HN 0.598 nan 8.210 nan 0.000 0.496 18 Y N 5.977 126.392 120.300 0.192 0.000 2.334 18 Y HA 0.257 4.811 4.550 0.006 0.000 0.336 18 Y C -0.085 175.914 175.900 0.165 0.000 0.960 18 Y CA -0.535 57.652 58.100 0.146 0.000 1.164 18 Y CB 1.045 39.548 38.460 0.071 0.000 1.155 18 Y HN 0.491 nan 8.280 nan 0.000 0.478 19 Q N 7.015 126.762 119.800 -0.088 0.000 2.314 19 Q HA 0.457 4.804 4.340 0.012 0.000 0.257 19 Q C -1.372 174.475 176.000 -0.255 0.000 0.975 19 Q CA -0.256 55.429 55.803 -0.196 0.000 0.933 19 Q CB 0.564 29.106 28.738 -0.326 0.000 1.195 19 Q HN 0.787 nan 8.270 nan 0.000 0.426 20 I N 3.906 124.317 120.570 -0.265 0.000 2.406 20 I HA 0.252 4.430 4.170 0.012 0.000 0.290 20 I C -0.824 175.123 176.117 -0.284 0.000 0.999 20 I CA -0.830 60.265 61.300 -0.341 0.000 1.124 20 I CB 1.187 38.963 38.000 -0.374 0.000 1.289 20 I HN 0.573 nan 8.210 nan 0.000 0.441 21 F N 4.866 124.464 119.950 -0.586 0.000 2.405 21 F HA 0.167 4.704 4.527 0.017 0.000 0.358 21 F C 1.718 177.309 175.800 -0.350 0.000 1.151 21 F CA -0.022 57.757 58.000 -0.368 0.000 1.161 21 F CB 0.913 39.779 39.000 -0.222 0.000 1.245 21 F HN 0.513 nan 8.300 nan 0.000 0.545 22 T N 1.342 115.719 114.554 -0.294 0.000 2.685 22 T HA -0.305 4.053 4.350 0.012 0.000 0.268 22 T C 1.677 176.339 174.700 -0.065 0.000 1.034 22 T CA 2.096 64.046 62.100 -0.251 0.000 1.149 22 T CB -0.210 68.262 68.868 -0.660 0.000 0.860 22 T HN 0.587 nan 8.240 nan 0.000 0.449 23 D N 0.238 120.660 120.400 0.037 0.000 2.310 23 D HA -0.061 4.587 4.640 0.012 0.000 0.212 23 D C 1.902 178.296 176.300 0.157 0.000 0.965 23 D CA 0.626 54.753 54.000 0.211 0.000 0.879 23 D CB 0.180 41.190 40.800 0.350 0.000 0.921 23 D HN 0.074 nan 8.370 nan 0.000 0.510 24 R N -0.728 119.833 120.500 0.100 0.000 2.432 24 R HA 0.134 4.481 4.340 0.012 0.000 0.260 24 R C 0.599 176.932 176.300 0.055 0.000 0.935 24 R CA -0.155 55.977 56.100 0.053 0.000 1.080 24 R CB -0.244 30.086 30.300 0.050 0.000 1.155 24 R HN 0.265 nan 8.270 nan 0.000 0.531 25 F N 0.218 120.110 119.950 -0.097 0.000 2.403 25 F HA 0.330 4.862 4.527 0.008 0.000 0.263 25 F C 0.249 176.162 175.800 0.189 0.000 1.020 25 F CA 0.135 58.148 58.000 0.021 0.000 1.091 25 F CB 0.276 39.275 39.000 -0.001 0.000 1.141 25 F HN -0.228 nan 8.300 nan 0.000 0.633 26 S N 0.006 115.779 115.700 0.122 0.000 2.614 26 S HA 0.242 4.719 4.470 0.012 0.000 0.275 26 S C -1.814 172.836 174.600 0.084 0.000 1.161 26 S CA -0.746 57.462 58.200 0.013 0.000 0.969 26 S CB 0.836 63.910 63.200 -0.210 0.000 1.059 26 S HN 0.264 nan 8.310 nan 0.000 0.482 27 D N 3.526 123.971 120.400 0.075 0.000 2.435 27 D HA 0.380 5.028 4.640 0.012 0.000 0.230 27 D C 1.180 177.513 176.300 0.055 0.000 1.215 27 D CA 0.017 54.070 54.000 0.089 0.000 0.947 27 D CB 0.419 41.287 40.800 0.114 0.000 1.048 27 D HN 0.679 nan 8.370 nan 0.000 0.512 28 G N 3.138 111.973 108.800 0.058 0.000 2.777 28 G HA2 -0.102 3.865 3.960 0.012 0.000 0.211 28 G HA3 -0.102 3.865 3.960 0.012 0.000 0.211 28 G C 0.612 175.536 174.900 0.040 0.000 1.149 28 G CA -0.259 44.864 45.100 0.039 0.000 0.785 28 G HN 0.457 nan 8.290 nan 0.000 0.536 29 N N -0.346 118.381 118.700 0.046 0.000 2.577 29 N HA 0.346 5.093 4.740 0.012 0.000 0.275 29 N C -2.410 173.107 175.510 0.012 0.000 1.091 29 N CA -1.896 51.171 53.050 0.029 0.000 0.843 29 N CB 2.384 40.893 38.487 0.036 0.000 1.295 29 N HN -0.246 nan 8.380 nan 0.000 0.530 30 P HA 0.060 nan 4.420 nan 0.000 0.223 30 P C 0.764 178.015 177.300 -0.082 0.000 1.151 30 P CA 0.693 63.777 63.100 -0.027 0.000 0.787 30 P CB 0.367 32.061 31.700 -0.011 0.000 0.788 31 A N 0.811 123.595 122.820 -0.061 0.000 2.119 31 A HA -0.144 4.183 4.320 0.012 0.000 0.217 31 A C 1.649 179.174 177.584 -0.099 0.000 1.153 31 A CA 1.438 53.428 52.037 -0.077 0.000 0.692 31 A CB -1.242 17.730 19.000 -0.047 0.000 0.799 31 A HN 0.283 nan 8.150 nan 0.000 0.458 32 N N -0.369 118.276 118.700 -0.092 0.000 2.270 32 N HA 0.024 4.771 4.740 0.012 0.000 0.198 32 N C -0.607 174.798 175.510 -0.175 0.000 1.117 32 N CA -0.304 52.678 53.050 -0.112 0.000 0.845 32 N CB -0.571 37.871 38.487 -0.076 0.000 0.980 32 N HN 0.139 nan 8.380 nan 0.000 0.486 33 N N 2.272 120.834 118.700 -0.230 0.000 2.497 33 N HA 0.236 4.983 4.740 0.012 0.000 0.268 33 N C -2.295 172.942 175.510 -0.456 0.000 1.171 33 N CA -1.176 51.654 53.050 -0.367 0.000 0.948 33 N CB 0.278 38.380 38.487 -0.641 0.000 1.069 33 N HN 0.187 nan 8.380 nan 0.000 0.460 34 P HA 0.017 nan 4.420 nan 0.000 0.269 34 P C -0.182 176.926 177.300 -0.320 0.000 1.211 34 P CA 0.079 62.997 63.100 -0.303 0.000 0.781 34 P CB 0.429 31.949 31.700 -0.299 0.000 0.877 35 T N -2.371 112.092 114.554 -0.152 0.000 2.930 35 T HA 0.667 5.024 4.350 0.012 0.000 0.290 35 T C 0.590 175.312 174.700 0.037 0.000 1.052 35 T CA -0.092 61.945 62.100 -0.106 0.000 1.017 35 T CB 1.528 70.321 68.868 -0.124 0.000 1.137 35 T HN 0.731 nan 8.240 nan 0.000 0.511 36 G N 1.278 110.118 108.800 0.068 0.000 2.561 36 G HA2 -0.111 3.856 3.960 0.012 0.000 0.289 36 G HA3 -0.111 3.856 3.960 0.012 0.000 0.289 36 G C 1.248 176.218 174.900 0.118 0.000 1.169 36 G CA 0.904 46.051 45.100 0.078 0.000 0.980 36 G HN 1.818 nan 8.290 nan 0.000 0.550 37 A N -0.117 122.756 122.820 0.089 0.000 2.067 37 A HA 0.447 4.775 4.320 0.012 0.000 0.219 37 A C 2.755 180.415 177.584 0.127 0.000 1.158 37 A CA 2.722 54.814 52.037 0.092 0.000 0.661 37 A CB -0.674 18.367 19.000 0.068 0.000 0.801 37 A HN 2.188 nan 8.150 nan 0.000 0.452 38 A N -2.031 120.887 122.820 0.163 0.000 2.169 38 A HA 0.409 4.736 4.320 0.012 0.000 0.212 38 A C 0.415 178.194 177.584 0.324 0.000 1.153 38 A CA 0.258 52.435 52.037 0.233 0.000 0.756 38 A CB -0.245 18.884 19.000 0.214 0.000 0.813 38 A HN 0.503 nan 8.150 nan 0.000 0.471 39 F N -0.226 119.775 119.950 0.085 0.000 2.520 39 F HA 0.579 5.115 4.527 0.015 0.000 0.322 39 F C -1.446 174.384 175.800 0.051 0.000 1.103 39 F CA -1.562 56.484 58.000 0.078 0.000 0.926 39 F CB 1.807 40.826 39.000 0.030 0.000 1.154 39 F HN -0.023 nan 8.300 nan 0.000 0.453 40 D N 3.413 123.386 120.400 -0.712 0.000 2.402 40 D HA 0.283 4.931 4.640 0.012 0.000 0.252 40 D C 0.793 176.577 176.300 -0.859 0.000 1.294 40 D CA -0.166 53.488 54.000 -0.577 0.000 0.948 40 D CB 1.395 42.029 40.800 -0.277 0.000 1.202 40 D HN 0.710 nan 8.370 nan 0.000 0.561 41 G N 1.567 109.827 108.800 -0.900 0.000 2.509 41 G HA2 -0.174 3.794 3.960 0.012 0.000 0.218 41 G HA3 -0.174 3.794 3.960 0.012 0.000 0.218 41 G C 1.242 176.021 174.900 -0.201 0.000 1.124 41 G CA 0.952 45.757 45.100 -0.490 0.000 0.776 41 G HN 0.499 nan 8.290 nan 0.000 0.547 42 S N -1.634 113.965 115.700 -0.169 0.000 2.558 42 S HA 0.028 4.506 4.470 0.012 0.000 0.217 42 S C 1.269 175.801 174.600 -0.113 0.000 0.975 42 S CA 0.423 58.563 58.200 -0.099 0.000 0.912 42 S CB -0.512 62.647 63.200 -0.068 0.000 0.776 42 S HN 0.707 nan 8.310 nan 0.000 0.526 43 c N 1.827 120.326 118.600 -0.169 0.000 4.235 43 c HA -0.186 4.392 4.570 0.012 0.000 0.301 43 c C 1.531 175.553 174.090 -0.114 0.000 1.409 43 c CA 1.037 57.273 56.329 -0.154 0.000 2.024 43 c CB -2.856 39.583 42.510 -0.118 0.000 1.286 43 c HN 0.779 nan 8.230 nan 0.000 0.746 44 T N -0.501 113.989 114.554 -0.106 0.000 3.009 44 T HA -0.017 4.340 4.350 0.012 0.000 0.258 44 T C 0.702 175.355 174.700 -0.078 0.000 1.063 44 T CA 1.345 63.399 62.100 -0.076 0.000 1.139 44 T CB -0.148 68.685 68.868 -0.059 0.000 0.890 44 T HN 0.722 nan 8.240 nan 0.000 0.471 45 N N 1.807 120.449 118.700 -0.097 0.000 2.485 45 N HA 0.155 4.902 4.740 0.012 0.000 0.243 45 N C 0.115 175.540 175.510 -0.142 0.000 0.987 45 N CA -0.492 52.506 53.050 -0.087 0.000 0.940 45 N CB 0.694 39.143 38.487 -0.064 0.000 1.122 45 N HN -0.111 nan 8.380 nan 0.000 0.509 46 L N 3.260 124.398 121.223 -0.142 0.000 2.622 46 L HA 0.124 4.472 4.340 0.012 0.000 0.233 46 L C 1.514 178.169 176.870 -0.359 0.000 1.156 46 L CA 0.804 55.507 54.840 -0.227 0.000 0.866 46 L CB -0.513 41.464 42.059 -0.138 0.000 0.980 46 L HN 0.546 nan 8.230 nan 0.000 0.448 47 R N -1.901 118.459 120.500 -0.233 0.000 2.397 47 R HA 0.307 4.655 4.340 0.012 0.000 0.241 47 R C 0.068 176.278 176.300 -0.149 0.000 0.914 47 R CA -0.124 55.881 56.100 -0.157 0.000 1.071 47 R CB 0.592 30.928 30.300 0.059 0.000 1.116 47 R HN 0.194 nan 8.270 nan 0.000 0.524 48 L N -0.249 120.848 121.223 -0.210 0.000 2.335 48 L HA 0.394 4.742 4.340 0.012 0.000 0.268 48 L C -0.242 176.541 176.870 -0.146 0.000 1.016 48 L CA -1.288 53.498 54.840 -0.090 0.000 0.805 48 L CB 0.576 42.611 42.059 -0.041 0.000 1.311 48 L HN -0.081 nan 8.230 nan 0.000 0.456 49 Y N -0.657 119.630 120.300 -0.021 0.000 2.442 49 Y HA -0.033 4.524 4.550 0.012 0.000 0.330 49 Y C 0.939 176.758 175.900 -0.135 0.000 1.129 49 Y CA -0.032 58.088 58.100 0.034 0.000 1.365 49 Y CB 0.713 39.286 38.460 0.189 0.000 1.233 49 Y HN 0.536 nan 8.280 nan 0.000 0.529 50 c N 1.079 119.705 118.600 0.043 0.000 2.780 50 c HA 0.290 4.868 4.570 0.012 0.000 0.267 50 c C 1.804 175.952 174.090 0.098 0.000 1.266 50 c CA 0.570 56.832 56.329 -0.112 0.000 1.709 50 c CB -0.637 41.824 42.510 -0.082 0.000 1.975 50 c HN 1.225 nan 8.230 nan 0.000 0.582 51 G N 0.121 109.130 108.800 0.348 0.000 2.231 51 G HA2 -0.047 3.921 3.960 0.012 0.000 0.206 51 G HA3 -0.047 3.921 3.960 0.012 0.000 0.206 51 G C 0.393 175.438 174.900 0.243 0.000 0.996 51 G CA -0.116 45.220 45.100 0.394 0.000 0.645 51 G HN 0.774 nan 8.290 nan 0.000 0.498 52 G N 0.740 109.669 108.800 0.214 0.000 2.432 52 G HA2 0.538 4.506 3.960 0.012 0.000 0.239 52 G HA3 0.538 4.506 3.960 0.012 0.000 0.239 52 G C 0.006 175.004 174.900 0.162 0.000 1.291 52 G CA 1.143 46.347 45.100 0.173 0.000 0.863 52 G HN 1.039 nan 8.290 nan 0.000 0.560 53 D N -0.550 119.927 120.400 0.128 0.000 2.825 53 D HA 0.226 4.874 4.640 0.012 0.000 0.327 53 D C 0.422 176.813 176.300 0.153 0.000 1.277 53 D CA -0.857 53.177 54.000 0.057 0.000 0.950 53 D CB 0.206 41.041 40.800 0.058 0.000 1.438 53 D HN 0.304 nan 8.370 nan 0.000 0.526 54 W N -0.463 120.919 121.300 0.137 0.000 2.418 54 W HA 0.008 4.675 4.660 0.011 0.000 0.292 54 W C 2.130 178.705 176.519 0.094 0.000 1.213 54 W CA 0.901 58.313 57.345 0.112 0.000 1.283 54 W CB -0.990 28.567 29.460 0.161 0.000 1.119 54 W HN 0.528 nan 8.180 nan 0.000 0.542 55 Q N 0.397 120.373 119.800 0.294 0.000 2.135 55 Q HA -0.097 4.251 4.340 0.012 0.000 0.204 55 Q C 2.339 178.421 176.000 0.137 0.000 0.981 55 Q CA 2.406 58.316 55.803 0.179 0.000 0.856 55 Q CB -1.004 27.813 28.738 0.132 0.000 0.902 55 Q HN 0.175 nan 8.270 nan 0.000 0.425 56 G N 0.016 108.904 108.800 0.146 0.000 2.408 56 G HA2 -0.171 3.796 3.960 0.012 0.000 0.217 56 G HA3 -0.171 3.796 3.960 0.012 0.000 0.217 56 G C 1.411 176.413 174.900 0.171 0.000 1.150 56 G CA 0.816 45.978 45.100 0.103 0.000 0.776 56 G HN 0.423 nan 8.290 nan 0.000 0.542 57 I N 0.437 121.182 120.570 0.292 0.000 2.252 57 I HA -0.088 4.090 4.170 0.012 0.000 0.245 57 I C 2.613 178.836 176.117 0.178 0.000 1.102 57 I CA 0.640 62.143 61.300 0.339 0.000 1.385 57 I CB -0.190 37.966 38.000 0.260 0.000 1.064 57 I HN 0.128 nan 8.210 nan 0.000 0.414 58 I N 1.115 121.757 120.570 0.120 0.000 2.163 58 I HA -0.331 3.846 4.170 0.012 0.000 0.243 58 I C 2.167 178.294 176.117 0.017 0.000 1.085 58 I CA 1.431 62.761 61.300 0.051 0.000 1.347 58 I CB -0.588 37.448 38.000 0.061 0.000 1.044 58 I HN 0.319 nan 8.210 nan 0.000 0.408 59 N N 0.874 119.583 118.700 0.015 0.000 2.166 59 N HA -0.151 4.596 4.740 0.012 0.000 0.186 59 N C 1.669 177.137 175.510 -0.070 0.000 1.019 59 N CA 1.101 54.127 53.050 -0.039 0.000 0.856 59 N CB -0.232 38.213 38.487 -0.071 0.000 0.993 59 N HN 0.298 nan 8.380 nan 0.000 0.426 60 K N 0.531 120.912 120.400 -0.031 0.000 2.366 60 K HA 0.147 4.474 4.320 0.012 0.000 0.198 60 K C 1.977 178.612 176.600 0.059 0.000 1.044 60 K CA 0.129 56.417 56.287 0.003 0.000 0.973 60 K CB 0.078 32.666 32.500 0.147 0.000 0.767 60 K HN 0.284 nan 8.250 nan 0.000 0.475 61 I N 1.000 121.566 120.570 -0.006 0.000 2.277 61 I HA -0.243 3.935 4.170 0.012 0.000 0.243 61 I C 1.621 177.580 176.117 -0.264 0.000 1.094 61 I CA 1.148 62.366 61.300 -0.138 0.000 1.393 61 I CB -0.253 37.636 38.000 -0.186 0.000 1.078 61 I HN 0.202 nan 8.210 nan 0.000 0.417 62 N N 0.785 119.359 118.700 -0.211 0.000 2.188 62 N HA -0.202 4.545 4.740 0.012 0.000 0.184 62 N C 1.000 176.468 175.510 -0.070 0.000 1.018 62 N CA 1.369 54.325 53.050 -0.157 0.000 0.858 62 N CB -0.060 38.392 38.487 -0.060 0.000 0.989 62 N HN 0.457 nan 8.380 nan 0.000 0.426 63 D N -0.905 119.463 120.400 -0.053 0.000 2.340 63 D HA 0.102 4.749 4.640 0.012 0.000 0.220 63 D C 1.150 177.455 176.300 0.009 0.000 1.039 63 D CA 0.412 54.397 54.000 -0.026 0.000 0.866 63 D CB -0.062 40.704 40.800 -0.056 0.000 0.913 63 D HN 0.223 nan 8.370 nan 0.000 0.523 64 G N -0.398 108.408 108.800 0.011 0.000 2.175 64 G HA2 -0.403 3.564 3.960 0.012 0.000 0.244 64 G HA3 -0.403 3.564 3.960 0.012 0.000 0.244 64 G C 0.565 175.518 174.900 0.088 0.000 0.982 64 G CA 0.284 45.406 45.100 0.037 0.000 0.641 64 G HN 0.363 nan 8.290 nan 0.000 0.527 65 Y N 0.765 121.073 120.300 0.013 0.000 2.163 65 Y HA 0.252 4.805 4.550 0.005 0.000 0.288 65 Y C 2.599 178.583 175.900 0.139 0.000 1.136 65 Y CA 2.282 60.445 58.100 0.106 0.000 1.147 65 Y CB -0.252 38.248 38.460 0.066 0.000 0.987 65 Y HN 0.267 nan 8.280 nan 0.000 0.509 66 L N -0.736 120.501 121.223 0.024 0.000 2.095 66 L HA -0.134 4.214 4.340 0.012 0.000 0.204 66 L C 2.543 179.312 176.870 -0.167 0.000 1.080 66 L CA 1.637 56.384 54.840 -0.156 0.000 0.759 66 L CB -0.967 41.057 42.059 -0.059 0.000 0.914 66 L HN 0.326 nan 8.230 nan 0.000 0.439 67 T N -3.068 111.436 114.554 -0.083 0.000 2.867 67 T HA -0.094 4.264 4.350 0.012 0.000 0.268 67 T C 1.936 176.598 174.700 -0.064 0.000 1.057 67 T CA 0.949 63.014 62.100 -0.059 0.000 1.136 67 T CB -0.884 67.981 68.868 -0.006 0.000 0.874 67 T HN 0.371 nan 8.240 nan 0.000 0.466 68 G N 0.674 109.454 108.800 -0.032 0.000 2.479 68 G HA2 -0.101 3.867 3.960 0.012 0.000 0.220 68 G HA3 -0.101 3.867 3.960 0.012 0.000 0.220 68 G C 1.468 176.324 174.900 -0.074 0.000 1.115 68 G CA 0.632 45.749 45.100 0.028 0.000 0.757 68 G HN 0.516 nan 8.290 nan 0.000 0.560 69 M N -0.112 119.285 119.600 -0.338 0.000 2.541 69 M HA 0.229 4.717 4.480 0.012 0.000 0.252 69 M C 1.756 177.831 176.300 -0.376 0.000 1.125 69 M CA 0.962 55.839 55.300 -0.705 0.000 1.091 69 M CB 0.390 32.435 32.600 -0.924 0.000 1.420 69 M HN 0.361 nan 8.290 nan 0.000 0.486 70 G N 1.222 109.886 108.800 -0.226 0.000 2.141 70 G HA2 -0.188 3.780 3.960 0.012 0.000 0.231 70 G HA3 -0.188 3.780 3.960 0.012 0.000 0.231 70 G C -0.016 174.805 174.900 -0.132 0.000 0.984 70 G CA -0.337 44.672 45.100 -0.152 0.000 0.660 70 G HN 0.347 nan 8.290 nan 0.000 0.525 71 I N 1.941 122.420 120.570 -0.151 0.000 2.648 71 I HA 0.287 4.464 4.170 0.012 0.000 0.284 71 I C 1.782 177.871 176.117 -0.046 0.000 1.153 71 I CA 1.394 62.643 61.300 -0.086 0.000 1.426 71 I CB 0.987 38.905 38.000 -0.136 0.000 1.381 71 I HN 0.391 nan 8.210 nan 0.000 0.571 72 T N 1.846 116.391 114.554 -0.015 0.000 3.091 72 T HA 0.646 5.004 4.350 0.012 0.000 0.277 72 T C 0.125 174.837 174.700 0.019 0.000 0.996 72 T CA -0.051 62.035 62.100 -0.024 0.000 0.897 72 T CB 0.258 69.078 68.868 -0.079 0.000 1.109 72 T HN 0.696 nan 8.240 nan 0.000 0.534 73 A N 1.605 124.490 122.820 0.108 0.000 2.547 73 A HA 0.768 5.096 4.320 0.012 0.000 0.297 73 A C -1.018 176.726 177.584 0.267 0.000 1.056 73 A CA -1.201 50.965 52.037 0.215 0.000 0.688 73 A CB 1.146 20.364 19.000 0.362 0.000 1.282 73 A HN 0.719 nan 8.150 nan 0.000 0.400 74 I N -1.848 118.887 120.570 0.274 0.000 2.530 74 I HA 0.860 5.038 4.170 0.012 0.000 0.297 74 I C -0.986 175.351 176.117 0.368 0.000 1.011 74 I CA -0.760 60.710 61.300 0.282 0.000 1.107 74 I CB 1.983 40.080 38.000 0.162 0.000 1.285 74 I HN 0.730 nan 8.210 nan 0.000 0.436 75 W N 8.539 129.929 121.300 0.151 0.000 2.475 75 W HA 0.757 5.427 4.660 0.017 0.000 0.320 75 W C -1.485 175.068 176.519 0.056 0.000 1.022 75 W CA -1.913 55.513 57.345 0.136 0.000 1.240 75 W CB 0.978 30.557 29.460 0.199 0.000 1.328 75 W HN 0.659 nan 8.180 nan 0.000 0.439 76 I N 2.381 123.119 120.570 0.278 0.000 2.910 76 I HA 0.662 4.840 4.170 0.012 0.000 0.310 76 I C 0.409 176.516 176.117 -0.016 0.000 1.043 76 I CA -1.035 60.281 61.300 0.027 0.000 1.053 76 I CB 1.724 39.765 38.000 0.068 0.000 1.242 76 I HN 0.179 nan 8.210 nan 0.000 0.452 77 S N 1.878 117.430 115.700 -0.246 0.000 2.558 77 S HA -0.063 4.415 4.470 0.012 0.000 0.287 77 S C 0.040 174.598 174.600 -0.071 0.000 1.321 77 S CA -0.219 57.785 58.200 -0.327 0.000 1.048 77 S CB 0.181 63.065 63.200 -0.528 0.000 0.844 77 S HN 0.728 nan 8.310 nan 0.000 0.512 78 Q N 3.218 122.985 119.800 -0.056 0.000 2.308 78 Q HA -0.036 4.311 4.340 0.012 0.000 0.313 78 Q C -1.464 174.580 176.000 0.072 0.000 1.075 78 Q CA -0.860 54.941 55.803 -0.004 0.000 0.995 78 Q CB 0.569 29.291 28.738 -0.027 0.000 1.107 78 Q HN 0.358 nan 8.270 nan 0.000 0.380 79 P HA -0.025 nan 4.420 nan 0.000 0.240 79 P C 0.320 177.708 177.300 0.145 0.000 1.190 79 P CA 0.290 63.503 63.100 0.187 0.000 0.781 79 P CB -0.019 31.481 31.700 -0.333 0.000 0.931 80 V N -1.521 118.369 119.914 -0.041 0.000 3.003 80 V HA 0.248 4.375 4.120 0.012 0.000 0.305 80 V C 0.438 176.500 176.094 -0.053 0.000 1.078 80 V CA -0.972 61.358 62.300 0.050 0.000 1.083 80 V CB 0.256 32.047 31.823 -0.054 0.000 1.039 80 V HN -0.030 nan 8.190 nan 0.000 0.481 81 E N 3.045 123.231 120.200 -0.023 0.000 2.417 81 E HA 0.094 4.451 4.350 0.012 0.000 0.261 81 E C -0.130 176.340 176.600 -0.216 0.000 1.000 81 E CA 0.067 56.398 56.400 -0.115 0.000 0.919 81 E CB 0.247 29.931 29.700 -0.027 0.000 0.955 81 E HN 0.884 nan 8.360 nan 0.000 0.455 82 N N 3.162 121.670 118.700 -0.320 0.000 2.485 82 N HA 0.293 5.041 4.740 0.012 0.000 0.280 82 N C 0.051 175.305 175.510 -0.425 0.000 1.205 82 N CA -0.757 52.127 53.050 -0.277 0.000 0.959 82 N CB 0.986 39.335 38.487 -0.231 0.000 1.206 82 N HN 0.470 nan 8.380 nan 0.000 0.545 83 I N -0.742 119.713 120.570 -0.192 0.000 2.813 83 I HA -0.025 4.153 4.170 0.012 0.000 0.287 83 I C 0.100 176.043 176.117 -0.290 0.000 1.196 83 I CA -0.012 61.178 61.300 -0.184 0.000 1.421 83 I CB 0.227 38.224 38.000 -0.005 0.000 1.365 83 I HN 0.600 nan 8.210 nan 0.000 0.591 84 Y N 2.568 122.882 120.300 0.023 0.000 2.523 84 Y HA 0.096 4.653 4.550 0.012 0.000 0.279 84 Y C 1.590 177.511 175.900 0.036 0.000 1.139 84 Y CA -0.024 58.085 58.100 0.016 0.000 1.296 84 Y CB -0.378 38.060 38.460 -0.036 0.000 1.045 84 Y HN 0.589 nan 8.280 nan 0.000 0.538 85 S N 0.553 116.325 115.700 0.120 0.000 2.558 85 S HA 0.139 4.617 4.470 0.012 0.000 0.288 85 S C -0.028 174.622 174.600 0.084 0.000 1.318 85 S CA -0.418 57.810 58.200 0.046 0.000 1.056 85 S CB 0.987 64.135 63.200 -0.086 0.000 0.853 85 S HN -0.046 nan 8.310 nan 0.000 0.505 86 V N 4.302 124.251 119.914 0.059 0.000 2.350 86 V HA 0.354 4.481 4.120 0.012 0.000 0.276 86 V C 0.064 176.160 176.094 0.003 0.000 1.028 86 V CA -0.415 61.935 62.300 0.083 0.000 0.860 86 V CB 0.673 32.547 31.823 0.085 0.000 0.990 86 V HN 0.705 nan 8.190 nan 0.000 0.453 87 I N 4.705 125.266 120.570 -0.015 0.000 2.392 87 I HA 0.357 4.535 4.170 0.012 0.000 0.295 87 I C 0.277 176.295 176.117 -0.165 0.000 0.985 87 I CA -0.309 60.875 61.300 -0.192 0.000 1.221 87 I CB 1.342 39.108 38.000 -0.390 0.000 1.366 87 I HN 0.533 nan 8.210 nan 0.000 0.467 88 N N 6.314 124.917 118.700 -0.161 0.000 2.485 88 N HA 0.204 4.951 4.740 0.012 0.000 0.243 88 N C -1.692 173.761 175.510 -0.095 0.000 0.987 88 N CA -0.311 52.700 53.050 -0.064 0.000 0.940 88 N CB 0.667 39.152 38.487 -0.004 0.000 1.122 88 N HN 0.330 nan 8.380 nan 0.000 0.509 89 Y N 1.675 122.043 120.300 0.114 0.000 2.369 89 Y HA 0.090 4.647 4.550 0.012 0.000 0.337 89 Y C 0.876 176.810 175.900 0.056 0.000 0.961 89 Y CA -0.798 57.353 58.100 0.085 0.000 1.186 89 Y CB 0.964 39.481 38.460 0.095 0.000 1.139 89 Y HN 0.572 nan 8.280 nan 0.000 0.494 90 S N 1.044 116.858 115.700 0.190 0.000 3.559 90 S HA -0.222 4.255 4.470 0.012 0.000 0.369 90 S C 1.164 175.815 174.600 0.085 0.000 0.987 90 S CA 0.894 59.159 58.200 0.108 0.000 1.187 90 S CB -2.040 61.214 63.200 0.090 0.000 0.914 90 S HN 2.046 nan 8.310 nan 0.000 0.480 91 G N -1.996 106.850 108.800 0.077 0.000 2.199 91 G HA2 -0.199 3.768 3.960 0.012 0.000 0.254 91 G HA3 -0.199 3.768 3.960 0.012 0.000 0.254 91 G C 0.091 175.033 174.900 0.070 0.000 0.982 91 G CA -0.032 45.104 45.100 0.059 0.000 0.632 91 G HN 1.804 nan 8.290 nan 0.000 0.529 92 V N 1.475 121.451 119.914 0.102 0.000 2.398 92 V HA 0.529 4.656 4.120 0.012 0.000 0.286 92 V C 0.076 176.248 176.094 0.130 0.000 1.026 92 V CA -1.511 60.855 62.300 0.110 0.000 0.868 92 V CB 1.576 33.476 31.823 0.129 0.000 0.982 92 V HN 0.261 nan 8.190 nan 0.000 0.443 93 N N 3.876 122.636 118.700 0.101 0.000 2.530 93 N HA 0.346 5.093 4.740 0.012 0.000 0.273 93 N C -0.481 175.122 175.510 0.154 0.000 1.173 93 N CA 0.055 53.166 53.050 0.103 0.000 0.967 93 N CB 0.679 39.213 38.487 0.078 0.000 1.109 93 N HN 0.728 nan 8.380 nan 0.000 0.453 94 N N -0.354 118.463 118.700 0.195 0.000 2.235 94 N HA 0.386 5.133 4.740 0.012 0.000 0.293 94 N C -0.858 174.833 175.510 0.301 0.000 1.083 94 N CA -0.385 52.848 53.050 0.304 0.000 0.801 94 N CB 2.262 41.081 38.487 0.552 0.000 1.559 94 N HN 0.550 nan 8.380 nan 0.000 0.472 95 T N -2.503 112.169 114.554 0.197 0.000 2.888 95 T HA 0.577 4.935 4.350 0.012 0.000 0.288 95 T C 0.353 174.835 174.700 -0.364 0.000 1.063 95 T CA -0.748 61.420 62.100 0.115 0.000 1.010 95 T CB 1.649 70.600 68.868 0.137 0.000 1.214 95 T HN 0.355 nan 8.240 nan 0.000 0.533 96 A N 0.603 123.172 122.820 -0.418 0.000 2.543 96 A HA 0.287 4.614 4.320 0.012 0.000 0.258 96 A C 1.228 178.066 177.584 -1.244 0.000 1.391 96 A CA -0.300 51.159 52.037 -0.964 0.000 1.066 96 A CB -1.728 17.111 19.000 -0.267 0.000 0.972 96 A HN 0.947 nan 8.150 nan 0.000 0.560 97 Y N -0.154 119.284 120.300 -1.436 0.000 2.315 97 Y HA -0.314 4.243 4.550 0.013 0.000 0.288 97 Y C 1.814 177.350 175.900 -0.607 0.000 1.154 97 Y CA 1.753 59.073 58.100 -1.300 0.000 1.229 97 Y CB -1.076 36.834 38.460 -0.916 0.000 0.980 97 Y HN 0.652 nan 8.280 nan 0.000 0.540 98 H N -1.301 116.882 119.070 -1.478 0.000 2.547 98 H HA 0.337 4.900 4.556 0.011 0.000 0.272 98 H C 1.997 176.650 175.328 -1.126 0.000 0.989 98 H CA -0.207 55.054 56.048 -1.310 0.000 1.214 98 H CB -0.640 28.276 29.762 -1.410 0.000 1.389 98 H HN 0.447 nan 8.280 nan 0.000 0.577 99 G N -0.065 108.385 108.800 -0.583 0.000 2.179 99 G HA2 -0.386 3.582 3.960 0.012 0.000 0.260 99 G HA3 -0.386 3.582 3.960 0.012 0.000 0.260 99 G C 0.465 175.240 174.900 -0.207 0.000 0.977 99 G CA 0.518 45.428 45.100 -0.317 0.000 0.641 99 G HN 0.493 nan 8.290 nan 0.000 0.533 100 Y N -1.129 119.201 120.300 0.050 0.000 2.583 100 Y HA 0.306 4.863 4.550 0.011 0.000 0.293 100 Y C 1.076 177.173 175.900 0.328 0.000 1.157 100 Y CA -0.581 57.552 58.100 0.054 0.000 1.315 100 Y CB 0.070 38.443 38.460 -0.145 0.000 1.021 100 Y HN 0.414 nan 8.280 nan 0.000 0.536 101 W N 1.290 122.724 121.300 0.223 0.000 2.101 101 W HA 0.691 5.360 4.660 0.015 0.000 0.301 101 W C 0.088 176.594 176.519 -0.022 0.000 0.846 101 W CA -2.131 55.297 57.345 0.139 0.000 1.823 101 W CB -0.506 29.019 29.460 0.108 0.000 2.007 101 W HN -0.182 nan 8.180 nan 0.000 0.373 102 A N 2.200 125.070 122.820 0.083 0.000 2.407 102 A HA 0.445 4.772 4.320 0.012 0.000 0.248 102 A C 1.356 178.883 177.584 -0.095 0.000 1.082 102 A CA -0.013 51.887 52.037 -0.230 0.000 0.785 102 A CB 0.602 19.058 19.000 -0.905 0.000 1.020 102 A HN 0.649 nan 8.150 nan 0.000 0.489 103 R N 0.255 120.704 120.500 -0.084 0.000 2.342 103 R HA 0.276 4.624 4.340 0.012 0.000 0.204 103 R C -0.768 175.659 176.300 0.213 0.000 0.882 103 R CA 0.126 56.299 56.100 0.121 0.000 1.041 103 R CB 0.560 30.954 30.300 0.157 0.000 1.188 103 R HN 0.518 nan 8.270 nan 0.000 0.598 104 D N 0.045 120.492 120.400 0.079 0.000 2.616 104 D HA 0.180 4.827 4.640 0.012 0.000 0.238 104 D C -0.672 175.753 176.300 0.208 0.000 1.354 104 D CA -0.731 53.431 54.000 0.270 0.000 0.970 104 D CB 1.119 42.067 40.800 0.247 0.000 1.369 104 D HN -0.010 nan 8.370 nan 0.000 0.585 105 F N 1.850 122.034 119.950 0.390 0.000 2.802 105 F HA 0.155 4.689 4.527 0.012 0.000 0.300 105 F C 2.030 178.079 175.800 0.416 0.000 1.168 105 F CA 0.494 58.699 58.000 0.342 0.000 1.433 105 F CB 0.341 39.483 39.000 0.237 0.000 1.115 105 F HN 0.134 nan 8.300 nan 0.000 0.582 106 K N -0.310 120.346 120.400 0.426 0.000 2.374 106 K HA 0.180 4.507 4.320 0.012 0.000 0.202 106 K C 0.298 176.993 176.600 0.159 0.000 1.040 106 K CA 0.141 56.565 56.287 0.229 0.000 1.085 106 K CB 0.701 33.300 32.500 0.165 0.000 0.873 106 K HN 0.137 nan 8.250 nan 0.000 0.539 107 K N 0.929 121.480 120.400 0.252 0.000 2.400 107 K HA 0.240 4.567 4.320 0.012 0.000 0.246 107 K C -0.162 176.621 176.600 0.305 0.000 0.995 107 K CA -0.614 55.791 56.287 0.197 0.000 0.840 107 K CB 1.977 34.563 32.500 0.144 0.000 1.293 107 K HN -0.045 nan 8.250 nan 0.000 0.445 108 T N -1.426 113.300 114.554 0.286 0.000 2.874 108 T HA 0.166 4.523 4.350 0.012 0.000 0.281 108 T C 0.225 175.000 174.700 0.125 0.000 0.994 108 T CA -0.819 61.496 62.100 0.358 0.000 1.015 108 T CB 0.743 69.904 68.868 0.488 0.000 1.028 108 T HN 0.433 nan 8.240 nan 0.000 0.523 109 N N 2.465 121.160 118.700 -0.008 0.000 2.401 109 N HA 0.183 4.931 4.740 0.012 0.000 0.255 109 N C -1.326 174.002 175.510 -0.303 0.000 1.110 109 N CA -2.433 50.452 53.050 -0.274 0.000 0.949 109 N CB 0.992 39.101 38.487 -0.631 0.000 1.110 109 N HN 0.364 nan 8.380 nan 0.000 0.490 110 P HA -0.143 nan 4.420 nan 0.000 0.221 110 P C 0.748 177.919 177.300 -0.214 0.000 1.145 110 P CA 0.904 63.929 63.100 -0.124 0.000 0.795 110 P CB 0.214 31.896 31.700 -0.030 0.000 0.775 111 A N -1.152 121.465 122.820 -0.339 0.000 2.015 111 A HA -0.161 4.166 4.320 0.012 0.000 0.219 111 A C 1.932 179.390 177.584 -0.210 0.000 1.163 111 A CA 1.052 52.890 52.037 -0.331 0.000 0.646 111 A CB -1.345 17.336 19.000 -0.532 0.000 0.806 111 A HN 0.085 nan 8.150 nan 0.000 0.448 112 Y N -0.750 119.278 120.300 -0.454 0.000 2.347 112 Y HA 0.386 4.944 4.550 0.013 0.000 0.294 112 Y C 1.554 176.931 175.900 -0.871 0.000 1.117 112 Y CA 0.076 57.667 58.100 -0.848 0.000 1.184 112 Y CB -0.601 36.961 38.460 -1.497 0.000 1.047 112 Y HN 0.416 nan 8.280 nan 0.000 0.546 113 G N -1.029 107.483 108.800 -0.480 0.000 2.359 113 G HA2 0.294 4.261 3.960 0.012 0.000 0.293 113 G HA3 0.294 4.261 3.960 0.012 0.000 0.293 113 G C -0.688 174.312 174.900 0.167 0.000 1.300 113 G CA -0.540 44.538 45.100 -0.037 0.000 0.888 113 G HN 0.165 nan 8.290 nan 0.000 0.541 114 T N -1.595 113.139 114.554 0.300 0.000 2.824 114 T HA 0.490 4.848 4.350 0.012 0.000 0.277 114 T C 1.731 176.692 174.700 0.437 0.000 0.975 114 T CA -0.227 62.045 62.100 0.286 0.000 0.966 114 T CB 1.037 70.015 68.868 0.184 0.000 1.054 114 T HN 0.378 nan 8.240 nan 0.000 0.533 115 M N 0.034 119.821 119.600 0.312 0.000 2.202 115 M HA -0.099 4.388 4.480 0.012 0.000 0.262 115 M C 2.272 178.741 176.300 0.282 0.000 1.063 115 M CA 1.598 57.074 55.300 0.292 0.000 1.097 115 M CB -1.292 31.396 32.600 0.148 0.000 1.382 115 M HN 0.812 nan 8.290 nan 0.000 0.413 116 Q N 0.827 120.760 119.800 0.221 0.000 2.123 116 Q HA -0.128 4.219 4.340 0.012 0.000 0.199 116 Q C 1.349 177.469 176.000 0.199 0.000 0.966 116 Q CA 1.596 57.501 55.803 0.169 0.000 0.845 116 Q CB -0.132 28.681 28.738 0.126 0.000 0.907 116 Q HN 0.403 nan 8.270 nan 0.000 0.439 117 D N -0.692 119.885 120.400 0.295 0.000 2.144 117 D HA -0.133 4.515 4.640 0.012 0.000 0.200 117 D C 1.472 177.961 176.300 0.316 0.000 0.978 117 D CA 0.703 54.909 54.000 0.344 0.000 0.833 117 D CB -0.292 40.811 40.800 0.504 0.000 0.961 117 D HN 0.260 nan 8.370 nan 0.000 0.470 118 F N 2.006 122.057 119.950 0.169 0.000 2.102 118 F HA -0.125 4.409 4.527 0.012 0.000 0.298 118 F C 2.118 177.838 175.800 -0.132 0.000 1.105 118 F CA 1.372 59.221 58.000 -0.252 0.000 1.239 118 F CB 0.040 38.895 39.000 -0.242 0.000 0.991 118 F HN -0.209 nan 8.300 nan 0.000 0.474 119 K N -0.023 120.405 120.400 0.047 0.000 2.057 119 K HA -0.185 4.142 4.320 0.012 0.000 0.207 119 K C 1.765 178.296 176.600 -0.115 0.000 1.049 119 K CA 1.476 57.734 56.287 -0.048 0.000 0.931 119 K CB -0.341 32.188 32.500 0.048 0.000 0.714 119 K HN 0.245 nan 8.250 nan 0.000 0.440 120 N N 1.236 119.908 118.700 -0.046 0.000 2.149 120 N HA -0.172 4.575 4.740 0.012 0.000 0.188 120 N C 1.734 177.181 175.510 -0.105 0.000 1.019 120 N CA 0.876 53.903 53.050 -0.039 0.000 0.857 120 N CB -0.325 38.179 38.487 0.029 0.000 0.997 120 N HN 0.070 nan 8.380 nan 0.000 0.426 121 L N 1.157 122.264 121.223 -0.193 0.000 2.017 121 L HA -0.064 4.283 4.340 0.012 0.000 0.208 121 L C 1.880 178.525 176.870 -0.375 0.000 1.073 121 L CA 1.359 56.033 54.840 -0.276 0.000 0.745 121 L CB -0.604 41.185 42.059 -0.450 0.000 0.894 121 L HN 0.011 nan 8.230 nan 0.000 0.432 122 I N 0.075 120.317 120.570 -0.547 0.000 2.163 122 I HA -0.286 3.892 4.170 0.012 0.000 0.243 122 I C 2.194 178.005 176.117 -0.509 0.000 1.085 122 I CA 1.456 62.389 61.300 -0.611 0.000 1.347 122 I CB -1.533 36.137 38.000 -0.551 0.000 1.044 122 I HN 0.337 nan 8.210 nan 0.000 0.408 123 D N 0.185 120.425 120.400 -0.266 0.000 2.149 123 D HA -0.101 4.547 4.640 0.012 0.000 0.201 123 D C 2.195 178.472 176.300 -0.039 0.000 0.972 123 D CA 1.353 55.283 54.000 -0.116 0.000 0.835 123 D CB -0.236 40.535 40.800 -0.049 0.000 0.966 123 D HN 0.274 nan 8.370 nan 0.000 0.476 124 T N 0.659 115.196 114.554 -0.029 0.000 2.821 124 T HA -0.049 4.308 4.350 0.012 0.000 0.267 124 T C 2.025 176.808 174.700 0.139 0.000 1.046 124 T CA 1.264 63.415 62.100 0.085 0.000 1.139 124 T CB -0.171 68.724 68.868 0.045 0.000 0.871 124 T HN 0.168 nan 8.240 nan 0.000 0.454 125 A N 1.552 124.373 122.820 0.003 0.000 1.877 125 A HA -0.173 4.154 4.320 0.012 0.000 0.216 125 A C 2.096 179.774 177.584 0.157 0.000 1.186 125 A CA 1.574 53.636 52.037 0.043 0.000 0.620 125 A CB -0.879 18.092 19.000 -0.048 0.000 0.822 125 A HN 0.457 nan 8.150 nan 0.000 0.443 126 H N -0.103 118.973 119.070 0.011 0.000 2.353 126 H HA 0.014 4.577 4.556 0.012 0.000 0.300 126 H C 2.433 177.752 175.328 -0.015 0.000 1.090 126 H CA 1.084 57.127 56.048 -0.008 0.000 1.327 126 H CB -0.777 28.972 29.762 -0.022 0.000 1.383 126 H HN 0.490 nan 8.280 nan 0.000 0.508 127 A N 0.453 123.337 122.820 0.107 0.000 2.070 127 A HA -0.161 4.166 4.320 0.012 0.000 0.220 127 A C 1.249 178.724 177.584 -0.182 0.000 1.159 127 A CA 1.302 53.312 52.037 -0.045 0.000 0.656 127 A CB -0.381 18.569 19.000 -0.084 0.000 0.800 127 A HN 0.508 nan 8.150 nan 0.000 0.453 128 H N -0.557 118.524 119.070 0.019 0.000 2.469 128 H HA 0.122 4.686 4.556 0.014 0.000 0.286 128 H C -0.182 175.144 175.328 -0.004 0.000 1.106 128 H CA -0.160 55.891 56.048 0.004 0.000 1.055 128 H CB 0.033 29.797 29.762 0.004 0.000 1.618 128 H HN 0.466 nan 8.280 nan 0.000 0.559 129 N N 1.046 119.783 118.700 0.061 0.000 2.727 129 N HA -0.189 4.558 4.740 0.012 0.000 0.249 129 N C -0.409 175.111 175.510 0.017 0.000 1.048 129 N CA 0.698 53.754 53.050 0.011 0.000 0.714 129 N CB -1.344 37.127 38.487 -0.026 0.000 0.959 129 N HN 0.488 nan 8.380 nan 0.000 0.544 130 I N 0.667 121.282 120.570 0.075 0.000 2.406 130 I HA 0.203 4.380 4.170 0.012 0.000 0.290 130 I C 0.606 176.805 176.117 0.137 0.000 0.999 130 I CA -0.597 60.747 61.300 0.074 0.000 1.124 130 I CB 1.562 39.607 38.000 0.075 0.000 1.289 130 I HN -0.187 nan 8.210 nan 0.000 0.441 131 K N 4.379 124.838 120.400 0.098 0.000 2.126 131 K HA 0.602 4.930 4.320 0.012 0.000 0.257 131 K C -0.959 175.799 176.600 0.262 0.000 1.007 131 K CA -0.580 55.811 56.287 0.174 0.000 0.928 131 K CB 1.718 34.230 32.500 0.020 0.000 1.013 131 K HN 0.265 nan 8.250 nan 0.000 0.473 132 V N 3.702 123.792 119.914 0.294 0.000 2.483 132 V HA 0.374 4.501 4.120 0.012 0.000 0.297 132 V C -0.433 175.825 176.094 0.273 0.000 1.027 132 V CA -0.736 61.691 62.300 0.213 0.000 0.855 132 V CB 1.269 33.115 31.823 0.039 0.000 0.995 132 V HN 0.592 nan 8.190 nan 0.000 0.424 133 I N 6.013 126.753 120.570 0.283 0.000 2.412 133 I HA 0.565 4.742 4.170 0.012 0.000 0.296 133 I C -0.248 175.997 176.117 0.214 0.000 0.987 133 I CA -0.638 60.794 61.300 0.220 0.000 1.180 133 I CB 1.828 39.944 38.000 0.193 0.000 1.340 133 I HN 0.608 nan 8.210 nan 0.000 0.455 134 I N 1.312 121.963 120.570 0.135 0.000 2.493 134 I HA 0.539 4.716 4.170 0.012 0.000 0.298 134 I C -0.580 175.597 176.117 0.101 0.000 0.998 134 I CA -0.889 60.494 61.300 0.139 0.000 1.137 134 I CB 1.371 39.406 38.000 0.057 0.000 1.310 134 I HN 0.305 nan 8.210 nan 0.000 0.445 135 D N 3.844 124.355 120.400 0.184 0.000 2.423 135 D HA 0.252 4.900 4.640 0.012 0.000 0.238 135 D C -1.176 175.254 176.300 0.215 0.000 1.142 135 D CA 0.853 54.960 54.000 0.179 0.000 0.884 135 D CB 1.028 41.959 40.800 0.218 0.000 1.199 135 D HN 0.444 nan 8.370 nan 0.000 0.438 136 F N 0.399 120.364 119.950 0.026 0.000 2.573 136 F HA 0.468 5.002 4.527 0.012 0.000 0.316 136 F C -0.956 174.904 175.800 0.099 0.000 1.148 136 F CA -0.942 57.101 58.000 0.073 0.000 0.940 136 F CB 1.609 40.662 39.000 0.089 0.000 1.214 136 F HN 0.271 nan 8.300 nan 0.000 0.448 137 A N 7.392 130.093 122.820 -0.198 0.000 2.938 137 A HA 0.476 4.803 4.320 0.012 0.000 0.344 137 A C -2.358 175.071 177.584 -0.257 0.000 1.142 137 A CA -1.109 50.837 52.037 -0.153 0.000 0.841 137 A CB -0.240 18.700 19.000 -0.100 0.000 1.083 137 A HN 0.458 nan 8.150 nan 0.000 0.479 138 P HA -0.028 nan 4.420 nan 0.000 0.249 138 P C 0.569 177.777 177.300 -0.154 0.000 1.241 138 P CA 0.504 63.416 63.100 -0.312 0.000 0.781 138 P CB 0.166 31.735 31.700 -0.218 0.000 1.088 139 N N 0.783 119.395 118.700 -0.147 0.000 2.409 139 N HA -0.086 4.661 4.740 0.012 0.000 0.179 139 N C 0.649 176.188 175.510 0.049 0.000 1.032 139 N CA 0.435 53.492 53.050 0.011 0.000 0.898 139 N CB -0.032 38.514 38.487 0.098 0.000 0.971 139 N HN 0.320 nan 8.380 nan 0.000 0.441 140 H N -4.875 114.237 119.070 0.070 0.000 2.981 140 H HA 0.254 4.817 4.556 0.012 0.000 0.327 140 H C -0.179 175.276 175.328 0.212 0.000 1.342 140 H CA -0.144 55.961 56.048 0.094 0.000 1.123 140 H CB 0.784 30.583 29.762 0.062 0.000 1.851 140 H HN 0.021 nan 8.280 nan 0.000 0.531 141 T N -0.752 114.039 114.554 0.396 0.000 3.535 141 T HA 0.317 4.674 4.350 0.012 0.000 0.223 141 T C 0.737 175.635 174.700 0.330 0.000 0.933 141 T CA 0.869 63.180 62.100 0.351 0.000 1.445 141 T CB -0.475 68.595 68.868 0.337 0.000 1.286 141 T HN 0.855 nan 8.240 nan 0.000 0.436 142 S N 0.627 116.392 115.700 0.108 0.000 2.688 142 S HA 0.635 5.113 4.470 0.012 0.000 0.275 142 S C -3.387 171.019 174.600 -0.324 0.000 1.175 142 S CA -1.526 56.609 58.200 -0.109 0.000 0.818 142 S CB 0.960 64.117 63.200 -0.071 0.000 1.157 142 S HN 0.214 nan 8.310 nan 0.000 0.482 143 P HA 0.455 nan 4.420 nan 0.000 0.264 143 P C -0.996 176.204 177.300 -0.166 0.000 1.193 143 P CA 0.409 63.321 63.100 -0.313 0.000 0.763 143 P CB 0.430 31.898 31.700 -0.387 0.000 0.810 144 A N 2.524 125.333 122.820 -0.019 0.000 2.587 144 A HA 0.709 5.036 4.320 0.012 0.000 0.293 144 A C -0.995 176.662 177.584 0.123 0.000 1.087 144 A CA -0.493 51.552 52.037 0.013 0.000 0.692 144 A CB 1.631 20.413 19.000 -0.362 0.000 1.291 144 A HN 0.328 nan 8.150 nan 0.000 0.407 145 S N -0.006 115.851 115.700 0.262 0.000 2.707 145 S HA 0.470 4.948 4.470 0.012 0.000 0.303 145 S C 1.002 175.743 174.600 0.236 0.000 1.132 145 S CA 0.195 58.496 58.200 0.169 0.000 1.046 145 S CB 1.076 64.282 63.200 0.010 0.000 1.004 145 S HN 1.675 nan 8.310 nan 0.000 0.483 146 S N 3.207 119.072 115.700 0.275 0.000 2.428 146 S HA -0.069 4.408 4.470 0.012 0.000 0.230 146 S C 1.023 175.619 174.600 -0.007 0.000 1.014 146 S CA 0.840 59.068 58.200 0.047 0.000 0.957 146 S CB -0.303 62.761 63.200 -0.226 0.000 0.784 146 S HN 0.750 nan 8.310 nan 0.000 0.499 147 D N 1.769 122.172 120.400 0.005 0.000 2.183 147 D HA 0.014 4.661 4.640 0.012 0.000 0.203 147 D C 0.078 176.375 176.300 -0.005 0.000 0.969 147 D CA 1.101 55.090 54.000 -0.018 0.000 0.842 147 D CB -0.184 40.601 40.800 -0.025 0.000 0.957 147 D HN 0.442 nan 8.370 nan 0.000 0.484 148 D N -0.177 120.235 120.400 0.021 0.000 2.432 148 D HA 0.115 4.762 4.640 0.012 0.000 0.265 148 D C -1.871 174.478 176.300 0.082 0.000 1.160 148 D CA -2.132 51.891 54.000 0.040 0.000 0.911 148 D CB 1.539 42.357 40.800 0.029 0.000 1.052 148 D HN -0.098 nan 8.370 nan 0.000 0.508 149 P HA -0.121 nan 4.420 nan 0.000 0.228 149 P C 0.970 178.299 177.300 0.049 0.000 1.151 149 P CA 0.608 63.735 63.100 0.046 0.000 0.770 149 P CB 0.184 31.893 31.700 0.015 0.000 0.786 150 S N -1.740 113.997 115.700 0.063 0.000 2.528 150 S HA 0.001 4.478 4.470 0.012 0.000 0.219 150 S C 0.534 175.176 174.600 0.070 0.000 0.985 150 S CA -0.599 57.631 58.200 0.049 0.000 0.914 150 S CB -1.099 62.127 63.200 0.042 0.000 0.776 150 S HN -0.006 nan 8.310 nan 0.000 0.526 151 F N 3.730 123.653 119.950 -0.044 0.000 2.495 151 F HA 0.530 5.064 4.527 0.012 0.000 0.365 151 F C 0.988 176.738 175.800 -0.084 0.000 1.090 151 F CA -0.247 57.711 58.000 -0.071 0.000 1.235 151 F CB 0.079 39.035 39.000 -0.074 0.000 1.119 151 F HN 0.515 nan 8.300 nan 0.000 0.562 152 A N 4.766 127.063 122.820 -0.871 0.000 5.395 152 A HA -0.350 3.978 4.320 0.012 0.000 0.324 152 A C 0.928 178.307 177.584 -0.342 0.000 1.813 152 A CA 1.572 53.162 52.037 -0.745 0.000 0.714 152 A CB -1.531 16.779 19.000 -1.149 0.000 1.374 152 A HN 0.829 nan 8.150 nan 0.000 0.390 153 E N 0.979 121.031 120.200 -0.247 0.000 2.736 153 E HA 0.254 4.612 4.350 0.012 0.000 0.208 153 E C 0.341 176.904 176.600 -0.062 0.000 0.996 153 E CA 0.344 56.695 56.400 -0.082 0.000 1.104 153 E CB -0.063 29.644 29.700 0.011 0.000 1.111 153 E HN 0.655 nan 8.360 nan 0.000 0.455 154 N N 0.826 119.462 118.700 -0.107 0.000 2.696 154 N HA -0.259 4.488 4.740 0.012 0.000 0.249 154 N C 0.704 176.150 175.510 -0.107 0.000 1.090 154 N CA 0.524 53.540 53.050 -0.057 0.000 0.716 154 N CB -0.764 37.718 38.487 -0.008 0.000 1.020 154 N HN 0.599 nan 8.380 nan 0.000 0.548 155 G N -0.055 108.656 108.800 -0.148 0.000 2.179 155 G HA2 -0.358 3.609 3.960 0.012 0.000 0.257 155 G HA3 -0.358 3.609 3.960 0.012 0.000 0.257 155 G C 0.181 175.077 174.900 -0.008 0.000 1.010 155 G CA 0.701 45.701 45.100 -0.166 0.000 0.736 155 G HN 0.638 nan 8.290 nan 0.000 0.513 156 R N -0.865 119.660 120.500 0.042 0.000 2.570 156 R HA 0.352 4.699 4.340 0.012 0.000 0.277 156 R C 0.141 176.517 176.300 0.126 0.000 1.039 156 R CA -0.229 55.912 56.100 0.068 0.000 1.065 156 R CB 0.492 30.801 30.300 0.015 0.000 0.964 156 R HN 0.250 nan 8.270 nan 0.000 0.428 157 L N 4.326 125.575 121.223 0.042 0.000 2.322 157 L HA 0.381 4.728 4.340 0.012 0.000 0.281 157 L C -1.429 175.310 176.870 -0.218 0.000 1.014 157 L CA -0.436 54.425 54.840 0.035 0.000 0.815 157 L CB 0.982 43.043 42.059 0.004 0.000 1.247 157 L HN 0.396 nan 8.230 nan 0.000 0.421 158 Y N 2.001 122.341 120.300 0.066 0.000 2.528 158 Y HA 0.509 5.066 4.550 0.012 0.000 0.335 158 Y C -0.369 175.598 175.900 0.112 0.000 1.093 158 Y CA -0.806 57.337 58.100 0.071 0.000 1.134 158 Y CB 1.554 40.080 38.460 0.109 0.000 1.253 158 Y HN 0.538 nan 8.280 nan 0.000 0.478 159 D N 2.106 122.674 120.400 0.280 0.000 2.446 159 D HA 0.140 4.787 4.640 0.012 0.000 0.251 159 D C -0.366 176.124 176.300 0.316 0.000 1.137 159 D CA -0.308 53.915 54.000 0.372 0.000 0.890 159 D CB -0.040 40.895 40.800 0.225 0.000 1.071 159 D HN 0.570 nan 8.370 nan 0.000 0.528 160 N N 3.313 122.208 118.700 0.325 0.000 2.714 160 N HA -0.244 4.503 4.740 0.012 0.000 0.252 160 N C 0.960 176.573 175.510 0.173 0.000 1.014 160 N CA 1.810 54.987 53.050 0.210 0.000 0.735 160 N CB -1.063 37.518 38.487 0.157 0.000 0.924 160 N HN 0.891 nan 8.380 nan 0.000 0.540 161 G N -1.358 107.566 108.800 0.207 0.000 2.279 161 G HA2 -0.291 3.676 3.960 0.012 0.000 0.223 161 G HA3 -0.291 3.676 3.960 0.012 0.000 0.223 161 G C -0.041 175.041 174.900 0.304 0.000 1.015 161 G CA 0.129 45.330 45.100 0.168 0.000 0.621 161 G HN 0.509 nan 8.290 nan 0.000 0.506 162 N N 1.805 120.664 118.700 0.265 0.000 2.430 162 N HA 0.328 5.075 4.740 0.012 0.000 0.265 162 N C 0.192 175.794 175.510 0.153 0.000 1.100 162 N CA -0.287 52.883 53.050 0.201 0.000 0.961 162 N CB 1.454 40.012 38.487 0.118 0.000 1.075 162 N HN 0.359 nan 8.380 nan 0.000 0.478 163 L N 4.112 125.365 121.223 0.051 0.000 2.477 163 L HA 0.041 4.388 4.340 0.012 0.000 0.272 163 L C 0.958 177.707 176.870 -0.201 0.000 1.157 163 L CA 0.238 54.888 54.840 -0.317 0.000 0.889 163 L CB 0.373 42.255 42.059 -0.294 0.000 1.158 163 L HN 0.577 nan 8.230 nan 0.000 0.473 164 L N 5.180 126.247 121.223 -0.260 0.000 2.145 164 L HA 0.278 4.625 4.340 0.012 0.000 0.201 164 L C 1.017 177.801 176.870 -0.143 0.000 1.075 164 L CA 0.728 55.457 54.840 -0.184 0.000 0.773 164 L CB -0.110 41.801 42.059 -0.247 0.000 0.936 164 L HN 0.813 nan 8.230 nan 0.000 0.451 165 G N -1.448 107.274 108.800 -0.131 0.000 2.338 165 G HA2 0.438 4.405 3.960 0.012 0.000 0.295 165 G HA3 0.438 4.405 3.960 0.012 0.000 0.295 165 G C -1.433 173.531 174.900 0.107 0.000 1.461 165 G CA -0.125 44.972 45.100 -0.006 0.000 0.817 165 G HN 0.156 nan 8.290 nan 0.000 0.556 166 G N -1.774 107.093 108.800 0.112 0.000 2.735 166 G HA2 0.507 4.475 3.960 0.012 0.000 0.301 166 G HA3 0.507 4.475 3.960 0.012 0.000 0.301 166 G C 0.144 175.032 174.900 -0.019 0.000 1.279 166 G CA -0.327 44.802 45.100 0.048 0.000 1.019 166 G HN 0.650 nan 8.290 nan 0.000 0.497 167 Y N 0.101 120.160 120.300 -0.402 0.000 2.286 167 Y HA 0.160 4.718 4.550 0.013 0.000 0.293 167 Y C 1.850 177.674 175.900 -0.127 0.000 1.124 167 Y CA 0.976 58.791 58.100 -0.474 0.000 1.178 167 Y CB -0.040 38.103 38.460 -0.528 0.000 1.010 167 Y HN 0.314 nan 8.280 nan 0.000 0.536 168 T N 1.902 116.406 114.554 -0.083 0.000 2.884 168 T HA 0.081 4.438 4.350 0.012 0.000 0.298 168 T C -0.005 174.622 174.700 -0.122 0.000 0.998 168 T CA 0.086 62.108 62.100 -0.129 0.000 1.124 168 T CB 0.241 69.076 68.868 -0.055 0.000 0.931 168 T HN 0.408 nan 8.240 nan 0.000 0.531 169 N N 1.678 120.280 118.700 -0.163 0.000 2.727 169 N HA -0.161 4.587 4.740 0.012 0.000 0.251 169 N C -1.011 174.447 175.510 -0.087 0.000 1.040 169 N CA 0.278 53.254 53.050 -0.123 0.000 0.712 169 N CB -0.580 37.860 38.487 -0.078 0.000 0.912 169 N HN 0.631 nan 8.380 nan 0.000 0.545 170 D N -0.565 119.765 120.400 -0.117 0.000 2.631 170 D HA 0.183 4.830 4.640 0.012 0.000 0.227 170 D C 1.450 177.723 176.300 -0.044 0.000 1.146 170 D CA 0.365 54.364 54.000 -0.002 0.000 1.009 170 D CB 0.013 40.907 40.800 0.156 0.000 1.057 170 D HN 0.402 nan 8.370 nan 0.000 0.509 171 T N -0.490 114.035 114.554 -0.048 0.000 2.867 171 T HA -0.191 4.166 4.350 0.012 0.000 0.268 171 T C 1.636 176.316 174.700 -0.033 0.000 1.057 171 T CA 0.877 62.945 62.100 -0.053 0.000 1.136 171 T CB -0.185 68.655 68.868 -0.047 0.000 0.874 171 T HN 0.311 nan 8.240 nan 0.000 0.466 172 Q N 0.888 120.676 119.800 -0.020 0.000 2.364 172 Q HA 0.043 4.390 4.340 0.012 0.000 0.207 172 Q C 0.273 176.258 176.000 -0.025 0.000 0.970 172 Q CA 0.101 55.890 55.803 -0.025 0.000 0.888 172 Q CB -0.168 28.547 28.738 -0.037 0.000 0.951 172 Q HN 0.522 nan 8.270 nan 0.000 0.469 173 N N 0.265 118.967 118.700 0.004 0.000 2.738 173 N HA -0.190 4.557 4.740 0.012 0.000 0.249 173 N C 0.248 175.717 175.510 -0.067 0.000 1.047 173 N CA 0.206 53.270 53.050 0.022 0.000 0.707 173 N CB -0.935 37.558 38.487 0.010 0.000 0.937 173 N HN 0.333 nan 8.380 nan 0.000 0.545 174 L N -1.596 119.553 121.223 -0.124 0.000 2.275 174 L HA 0.024 4.372 4.340 0.012 0.000 0.215 174 L C 0.633 177.097 176.870 -0.675 0.000 1.119 174 L CA 1.145 55.725 54.840 -0.434 0.000 0.790 174 L CB -0.149 41.541 42.059 -0.614 0.000 0.919 174 L HN 0.108 nan 8.230 nan 0.000 0.443 175 F N -2.608 117.239 119.950 -0.172 0.000 2.611 175 F HA 0.391 4.925 4.527 0.012 0.000 0.324 175 F C 0.312 175.857 175.800 -0.425 0.000 1.061 175 F CA -0.980 56.849 58.000 -0.285 0.000 0.954 175 F CB 0.936 39.886 39.000 -0.084 0.000 1.301 175 F HN -0.231 nan 8.300 nan 0.000 0.482 176 H N -0.735 118.275 119.070 -0.101 0.000 2.548 176 H HA 0.328 4.892 4.556 0.012 0.000 0.331 176 H C -1.013 174.002 175.328 -0.523 0.000 1.093 176 H CA -0.318 55.602 56.048 -0.214 0.000 1.367 176 H CB 0.652 30.461 29.762 0.080 0.000 1.455 176 H HN 0.530 nan 8.280 nan 0.000 0.519 177 H N 3.273 122.154 119.070 -0.315 0.000 2.439 177 H HA 0.118 4.681 4.556 0.013 0.000 0.230 177 H C -0.778 174.284 175.328 -0.443 0.000 1.420 177 H CA -0.071 55.793 56.048 -0.306 0.000 1.305 177 H CB 0.068 29.617 29.762 -0.356 0.000 1.667 177 H HN 0.673 nan 8.280 nan 0.000 0.515 178 Y N 0.019 120.363 120.300 0.073 0.000 2.500 178 Y HA 0.375 4.932 4.550 0.012 0.000 0.246 178 Y C 1.508 177.403 175.900 -0.008 0.000 1.146 178 Y CA 0.225 58.325 58.100 0.000 0.000 1.230 178 Y CB 0.912 39.339 38.460 -0.056 0.000 1.214 178 Y HN 0.645 nan 8.280 nan 0.000 0.526 179 G N -0.022 108.847 108.800 0.114 0.000 2.660 179 G HA2 0.081 4.048 3.960 0.012 0.000 0.247 179 G HA3 0.081 4.048 3.960 0.012 0.000 0.247 179 G C 0.024 174.934 174.900 0.017 0.000 1.328 179 G CA -0.691 44.445 45.100 0.059 0.000 0.884 179 G HN 0.566 nan 8.290 nan 0.000 0.531 180 G N -1.042 107.733 108.800 -0.042 0.000 2.412 180 G HA2 0.687 4.655 3.960 0.012 0.000 0.318 180 G HA3 0.687 4.655 3.960 0.012 0.000 0.318 180 G C 0.244 175.026 174.900 -0.197 0.000 1.146 180 G CA 0.951 45.976 45.100 -0.125 0.000 0.882 180 G HN 1.290 nan 8.290 nan 0.000 0.501 181 T N -0.688 113.651 114.554 -0.359 0.000 2.913 181 T HA 0.250 4.607 4.350 0.012 0.000 0.297 181 T C 0.819 175.185 174.700 -0.556 0.000 1.029 181 T CA 0.102 61.902 62.100 -0.499 0.000 1.104 181 T CB 0.777 69.182 68.868 -0.772 0.000 0.964 181 T HN 0.599 nan 8.240 nan 0.000 0.532 182 D N 2.185 122.355 120.400 -0.383 0.000 2.395 182 D HA 0.076 4.723 4.640 0.012 0.000 0.213 182 D C 0.497 176.770 176.300 -0.046 0.000 1.110 182 D CA -0.352 53.537 54.000 -0.184 0.000 0.835 182 D CB -0.588 40.174 40.800 -0.065 0.000 0.965 182 D HN 0.586 nan 8.370 nan 0.000 0.505 183 F N 0.462 120.364 119.950 -0.081 0.000 3.034 183 F HA -0.309 4.226 4.527 0.013 0.000 0.286 183 F C 1.834 177.605 175.800 -0.048 0.000 0.804 183 F CA 0.700 58.662 58.000 -0.064 0.000 1.161 183 F CB -2.602 36.358 39.000 -0.065 0.000 1.317 183 F HN 0.154 nan 8.300 nan 0.000 0.453 184 S N -1.733 113.998 115.700 0.051 0.000 2.387 184 S HA 0.052 4.530 4.470 0.012 0.000 0.226 184 S C 1.012 175.627 174.600 0.024 0.000 1.026 184 S CA 1.112 59.334 58.200 0.037 0.000 0.972 184 S CB -0.111 63.089 63.200 -0.000 0.000 0.814 184 S HN 0.645 nan 8.310 nan 0.000 0.477 185 T N -2.234 112.317 114.554 -0.006 0.000 2.887 185 T HA 0.659 5.016 4.350 0.012 0.000 0.292 185 T C 0.840 175.519 174.700 -0.035 0.000 1.087 185 T CA -0.875 61.217 62.100 -0.013 0.000 1.009 185 T CB 1.006 69.847 68.868 -0.045 0.000 1.203 185 T HN 0.010 nan 8.240 nan 0.000 0.518 186 I N 0.515 121.070 120.570 -0.025 0.000 2.252 186 I HA -0.083 4.095 4.170 0.012 0.000 0.245 186 I C 2.829 178.849 176.117 -0.162 0.000 1.102 186 I CA 1.470 62.731 61.300 -0.066 0.000 1.385 186 I CB -0.204 37.820 38.000 0.039 0.000 1.064 186 I HN 0.915 nan 8.210 nan 0.000 0.414 187 E N 1.218 121.239 120.200 -0.299 0.000 2.085 187 E HA -0.306 4.051 4.350 0.012 0.000 0.194 187 E C 2.056 178.515 176.600 -0.236 0.000 0.994 187 E CA 1.490 57.551 56.400 -0.566 0.000 0.801 187 E CB -0.166 29.031 29.700 -0.839 0.000 0.743 187 E HN 0.418 nan 8.360 nan 0.000 0.453 188 N N 0.060 118.653 118.700 -0.178 0.000 2.120 188 N HA -0.125 4.623 4.740 0.012 0.000 0.188 188 N C 1.902 177.319 175.510 -0.155 0.000 1.024 188 N CA 1.545 54.510 53.050 -0.141 0.000 0.852 188 N CB -0.310 38.100 38.487 -0.128 0.000 1.003 188 N HN 0.244 nan 8.380 nan 0.000 0.424 189 G N 0.368 109.088 108.800 -0.134 0.000 2.598 189 G HA2 -0.007 3.961 3.960 0.012 0.000 0.215 189 G HA3 -0.007 3.961 3.960 0.012 0.000 0.215 189 G C 1.683 176.593 174.900 0.017 0.000 1.131 189 G CA -0.006 45.053 45.100 -0.069 0.000 0.785 189 G HN 0.305 nan 8.290 nan 0.000 0.539 190 I N -1.132 119.352 120.570 -0.144 0.000 2.296 190 I HA 0.007 4.185 4.170 0.012 0.000 0.242 190 I C 1.916 177.811 176.117 -0.369 0.000 1.087 190 I CA 0.769 61.891 61.300 -0.296 0.000 1.393 190 I CB 0.002 37.677 38.000 -0.541 0.000 1.093 190 I HN 0.092 nan 8.210 nan 0.000 0.421 191 Y N 0.973 121.208 120.300 -0.108 0.000 2.510 191 Y HA 0.189 4.747 4.550 0.013 0.000 0.273 191 Y C 0.953 176.783 175.900 -0.117 0.000 1.119 191 Y CA 0.066 58.017 58.100 -0.248 0.000 1.286 191 Y CB -0.046 38.170 38.460 -0.406 0.000 1.061 191 Y HN -0.061 nan 8.280 nan 0.000 0.542 192 K N 0.705 121.115 120.400 0.016 0.000 2.139 192 K HA 0.223 4.550 4.320 0.012 0.000 0.243 192 K C -0.505 176.061 176.600 -0.056 0.000 0.983 192 K CA -1.047 55.251 56.287 0.019 0.000 0.890 192 K CB 0.602 33.058 32.500 -0.073 0.000 1.090 192 K HN -0.090 nan 8.250 nan 0.000 0.445 193 N N 1.300 119.963 118.700 -0.061 0.000 2.492 193 N HA 0.076 4.823 4.740 0.012 0.000 0.260 193 N C -0.531 174.800 175.510 -0.298 0.000 1.215 193 N CA 0.042 53.013 53.050 -0.132 0.000 0.923 193 N CB 0.273 38.693 38.487 -0.112 0.000 1.092 193 N HN 0.319 nan 8.380 nan 0.000 0.448 194 L N 4.151 125.161 121.223 -0.354 0.000 2.278 194 L HA 0.166 4.513 4.340 0.012 0.000 0.287 194 L C 0.158 176.784 176.870 -0.407 0.000 1.072 194 L CA -0.209 54.286 54.840 -0.576 0.000 0.819 194 L CB -0.293 41.430 42.059 -0.560 0.000 1.176 194 L HN 0.539 nan 8.230 nan 0.000 0.435 195 Y N 1.412 121.622 120.300 -0.150 0.000 2.865 195 Y HA -0.429 4.129 4.550 0.013 0.000 0.468 195 Y C 1.362 177.183 175.900 -0.132 0.000 1.176 195 Y CA 1.265 59.296 58.100 -0.115 0.000 2.599 195 Y CB -1.058 37.342 38.460 -0.100 0.000 1.207 195 Y HN 0.845 nan 8.280 nan 0.000 0.627 196 D N 0.731 121.171 120.400 0.066 0.000 2.462 196 D HA 0.257 4.904 4.640 0.012 0.000 0.221 196 D C -0.305 175.914 176.300 -0.135 0.000 1.173 196 D CA 0.066 54.045 54.000 -0.036 0.000 0.831 196 D CB -0.638 40.180 40.800 0.029 0.000 1.001 196 D HN 0.407 nan 8.370 nan 0.000 0.499 197 L N 1.165 122.288 121.223 -0.167 0.000 2.331 197 L HA 0.464 4.811 4.340 0.012 0.000 0.278 197 L C 0.713 177.416 176.870 -0.279 0.000 1.106 197 L CA -0.994 53.701 54.840 -0.242 0.000 0.824 197 L CB 1.088 42.944 42.059 -0.338 0.000 1.142 197 L HN -0.004 nan 8.230 nan 0.000 0.443 198 A N 2.519 125.121 122.820 -0.364 0.000 2.476 198 A HA 0.049 4.377 4.320 0.012 0.000 0.275 198 A C -0.100 177.476 177.584 -0.013 0.000 1.133 198 A CA -0.288 51.440 52.037 -0.515 0.000 0.797 198 A CB -0.337 18.220 19.000 -0.739 0.000 1.081 198 A HN 0.722 nan 8.150 nan 0.000 0.510 199 D N 2.598 123.005 120.400 0.012 0.000 2.358 199 D HA 0.320 4.967 4.640 0.012 0.000 0.258 199 D C 0.120 176.418 176.300 -0.003 0.000 1.223 199 D CA 0.375 54.420 54.000 0.075 0.000 0.886 199 D CB 0.254 41.131 40.800 0.128 0.000 1.120 199 D HN 0.477 nan 8.370 nan 0.000 0.482 200 L N 3.331 124.447 121.223 -0.178 0.000 2.439 200 L HA 0.158 4.505 4.340 0.012 0.000 0.269 200 L C 0.718 177.044 176.870 -0.906 0.000 1.179 200 L CA -0.351 54.149 54.840 -0.567 0.000 0.828 200 L CB 0.455 42.119 42.059 -0.658 0.000 1.106 200 L HN 0.394 nan 8.230 nan 0.000 0.467 201 N N 0.413 118.565 118.700 -0.914 0.000 2.589 201 N HA 0.130 4.877 4.740 0.012 0.000 0.232 201 N C 0.407 175.552 175.510 -0.609 0.000 1.015 201 N CA -0.237 52.333 53.050 -0.800 0.000 0.931 201 N CB 0.360 38.540 38.487 -0.511 0.000 1.150 201 N HN 0.427 nan 8.380 nan 0.000 0.512 202 H N 0.970 119.804 119.070 -0.393 0.000 2.559 202 H HA 0.028 4.591 4.556 0.012 0.000 0.273 202 H C 1.094 176.313 175.328 -0.181 0.000 1.000 202 H CA 0.528 56.247 56.048 -0.548 0.000 1.195 202 H CB 0.250 29.283 29.762 -1.216 0.000 1.368 202 H HN 0.497 nan 8.280 nan 0.000 0.592 203 N N 0.807 119.547 118.700 0.068 0.000 2.467 203 N HA -0.106 4.642 4.740 0.012 0.000 0.184 203 N C -0.069 175.486 175.510 0.075 0.000 1.106 203 N CA 0.008 53.144 53.050 0.144 0.000 0.892 203 N CB -0.003 38.606 38.487 0.203 0.000 0.969 203 N HN 0.309 nan 8.380 nan 0.000 0.454 204 N N -0.595 118.097 118.700 -0.012 0.000 2.430 204 N HA 0.077 4.824 4.740 0.012 0.000 0.265 204 N C 0.657 176.171 175.510 0.007 0.000 1.100 204 N CA -0.141 52.893 53.050 -0.026 0.000 0.961 204 N CB 0.765 39.184 38.487 -0.113 0.000 1.075 204 N HN -0.063 nan 8.380 nan 0.000 0.478 205 S N 1.719 117.446 115.700 0.046 0.000 2.374 205 S HA -0.193 4.284 4.470 0.012 0.000 0.227 205 S C 1.706 176.342 174.600 0.061 0.000 1.037 205 S CA 1.562 59.806 58.200 0.074 0.000 1.024 205 S CB -0.211 63.032 63.200 0.070 0.000 0.861 205 S HN 0.706 nan 8.310 nan 0.000 0.456 206 S N 1.107 116.818 115.700 0.018 0.000 2.382 206 S HA -0.058 4.420 4.470 0.012 0.000 0.228 206 S C 1.959 176.566 174.600 0.012 0.000 1.027 206 S CA 1.091 59.298 58.200 0.011 0.000 0.991 206 S CB -0.433 62.742 63.200 -0.041 0.000 0.823 206 S HN 0.348 nan 8.310 nan 0.000 0.469 207 V N 2.120 121.999 119.914 -0.059 0.000 2.379 207 V HA -0.151 3.976 4.120 0.012 0.000 0.245 207 V C 2.327 178.459 176.094 0.064 0.000 1.044 207 V CA 1.966 64.206 62.300 -0.100 0.000 1.036 207 V CB -0.738 30.892 31.823 -0.321 0.000 0.664 207 V HN 0.466 nan 8.190 nan 0.000 0.453 208 D N 0.293 120.760 120.400 0.112 0.000 2.092 208 D HA -0.183 4.464 4.640 0.012 0.000 0.193 208 D C 1.962 178.457 176.300 0.324 0.000 0.994 208 D CA 1.936 56.132 54.000 0.327 0.000 0.828 208 D CB -0.127 40.881 40.800 0.346 0.000 0.963 208 D HN 0.184 nan 8.370 nan 0.000 0.450 209 V N -0.193 119.853 119.914 0.220 0.000 2.515 209 V HA -0.189 3.939 4.120 0.012 0.000 0.250 209 V C 2.062 178.272 176.094 0.194 0.000 1.058 209 V CA 1.694 64.101 62.300 0.179 0.000 1.064 209 V CB -0.893 31.007 31.823 0.128 0.000 0.675 209 V HN 0.351 nan 8.190 nan 0.000 0.461 210 Y N 0.220 120.570 120.300 0.083 0.000 2.145 210 Y HA -0.228 4.330 4.550 0.012 0.000 0.286 210 Y C 2.206 178.178 175.900 0.120 0.000 1.145 210 Y CA 1.635 59.783 58.100 0.079 0.000 1.148 210 Y CB -0.195 38.285 38.460 0.033 0.000 0.981 210 Y HN 0.132 nan 8.280 nan 0.000 0.507 211 L N 0.821 122.151 121.223 0.178 0.000 2.093 211 L HA -0.157 4.191 4.340 0.012 0.000 0.208 211 L C 2.216 179.261 176.870 0.293 0.000 1.085 211 L CA 1.714 56.643 54.840 0.148 0.000 0.755 211 L CB -1.034 41.178 42.059 0.256 0.000 0.904 211 L HN 0.222 nan 8.230 nan 0.000 0.435 212 K N -0.748 119.835 120.400 0.305 0.000 2.097 212 K HA -0.132 4.196 4.320 0.012 0.000 0.205 212 K C 1.674 178.292 176.600 0.029 0.000 1.050 212 K CA 1.209 57.621 56.287 0.207 0.000 0.938 212 K CB -0.061 32.533 32.500 0.156 0.000 0.718 212 K HN 0.237 nan 8.250 nan 0.000 0.442 213 D N 0.700 121.100 120.400 -0.001 0.000 2.144 213 D HA -0.101 4.546 4.640 0.012 0.000 0.200 213 D C 1.814 178.070 176.300 -0.073 0.000 0.978 213 D CA 1.150 55.109 54.000 -0.067 0.000 0.833 213 D CB -0.140 40.633 40.800 -0.044 0.000 0.961 213 D HN 0.182 nan 8.370 nan 0.000 0.470 214 A N 0.705 123.482 122.820 -0.072 0.000 1.902 214 A HA -0.149 4.178 4.320 0.012 0.000 0.217 214 A C 2.212 179.919 177.584 0.205 0.000 1.181 214 A CA 0.905 52.971 52.037 0.048 0.000 0.623 214 A CB -0.621 18.435 19.000 0.095 0.000 0.818 214 A HN 0.199 nan 8.150 nan 0.000 0.443 215 I N -0.140 120.492 120.570 0.103 0.000 2.315 215 I HA -0.169 4.008 4.170 0.012 0.000 0.248 215 I C 2.116 178.220 176.117 -0.022 0.000 1.117 215 I CA 1.504 62.748 61.300 -0.092 0.000 1.404 215 I CB -0.248 37.580 38.000 -0.287 0.000 1.071 215 I HN 0.233 nan 8.210 nan 0.000 0.419 216 K N -0.395 119.955 120.400 -0.083 0.000 2.147 216 K HA -0.213 4.114 4.320 0.012 0.000 0.205 216 K C 2.148 178.743 176.600 -0.008 0.000 1.049 216 K CA 1.780 57.999 56.287 -0.112 0.000 0.936 216 K CB -0.317 31.929 32.500 -0.424 0.000 0.722 216 K HN 0.414 nan 8.250 nan 0.000 0.446 217 M N -0.337 119.223 119.600 -0.067 0.000 2.086 217 M HA -0.187 4.300 4.480 0.012 0.000 0.261 217 M C 1.457 177.646 176.300 -0.185 0.000 1.067 217 M CA 1.851 57.054 55.300 -0.162 0.000 1.116 217 M CB -0.153 32.267 32.600 -0.299 0.000 1.348 217 M HN 0.199 nan 8.290 nan 0.000 0.407 218 W N 0.446 121.758 121.300 0.020 0.000 2.402 218 W HA -0.074 4.594 4.660 0.014 0.000 0.286 218 W C 2.002 178.571 176.519 0.083 0.000 1.221 218 W CA 0.569 57.938 57.345 0.041 0.000 1.257 218 W CB -0.349 29.114 29.460 0.005 0.000 1.120 218 W HN 0.205 nan 8.180 nan 0.000 0.551 219 L N -0.125 121.242 121.223 0.240 0.000 2.056 219 L HA -0.211 4.136 4.340 0.012 0.000 0.207 219 L C 1.891 178.870 176.870 0.182 0.000 1.078 219 L CA 1.169 56.130 54.840 0.201 0.000 0.749 219 L CB -0.775 41.406 42.059 0.204 0.000 0.901 219 L HN -0.110 nan 8.230 nan 0.000 0.433 220 D N 0.193 120.695 120.400 0.170 0.000 2.218 220 D HA -0.130 4.518 4.640 0.012 0.000 0.204 220 D C 2.212 178.573 176.300 0.102 0.000 0.976 220 D CA 1.022 55.094 54.000 0.121 0.000 0.853 220 D CB -0.080 40.778 40.800 0.096 0.000 0.939 220 D HN 0.297 nan 8.370 nan 0.000 0.481 221 L N -0.623 120.678 121.223 0.129 0.000 2.551 221 L HA 0.080 4.428 4.340 0.012 0.000 0.228 221 L C 1.458 178.451 176.870 0.206 0.000 1.153 221 L CA 0.612 55.562 54.840 0.183 0.000 0.851 221 L CB -0.144 42.087 42.059 0.286 0.000 0.959 221 L HN 0.172 nan 8.230 nan 0.000 0.451 222 G N 0.083 109.002 108.800 0.198 0.000 2.148 222 G HA2 -0.231 3.737 3.960 0.012 0.000 0.203 222 G HA3 -0.231 3.737 3.960 0.012 0.000 0.203 222 G C 0.302 175.346 174.900 0.240 0.000 0.993 222 G CA 0.007 45.226 45.100 0.197 0.000 0.661 222 G HN 0.187 nan 8.290 nan 0.000 0.518 223 V N -1.777 118.300 119.914 0.271 0.000 2.811 223 V HA 0.567 4.695 4.120 0.012 0.000 0.302 223 V C 0.851 177.097 176.094 0.254 0.000 1.063 223 V CA 0.597 63.059 62.300 0.270 0.000 1.088 223 V CB 1.390 33.403 31.823 0.318 0.000 0.982 223 V HN 0.125 nan 8.190 nan 0.000 0.485 224 D N 2.696 123.274 120.400 0.297 0.000 2.379 224 D HA 0.314 4.962 4.640 0.012 0.000 0.208 224 D C 0.693 177.241 176.300 0.413 0.000 1.065 224 D CA 1.199 55.411 54.000 0.354 0.000 0.848 224 D CB 1.253 42.298 40.800 0.408 0.000 0.949 224 D HN 0.939 nan 8.370 nan 0.000 0.509 225 G N 0.382 109.341 108.800 0.266 0.000 2.646 225 G HA2 0.581 4.548 3.960 0.012 0.000 0.291 225 G HA3 0.581 4.548 3.960 0.012 0.000 0.291 225 G C -1.683 173.212 174.900 -0.007 0.000 1.445 225 G CA -0.650 44.511 45.100 0.103 0.000 0.814 225 G HN -0.006 nan 8.290 nan 0.000 0.495 226 I N 0.860 121.335 120.570 -0.158 0.000 2.499 226 I HA 0.461 4.639 4.170 0.012 0.000 0.288 226 I C -0.308 175.470 176.117 -0.565 0.000 1.048 226 I CA -0.923 60.237 61.300 -0.232 0.000 1.062 226 I CB 2.277 40.180 38.000 -0.161 0.000 1.238 226 I HN 0.219 nan 8.210 nan 0.000 0.426 227 R N 6.154 126.260 120.500 -0.656 0.000 2.265 227 R HA 0.513 4.860 4.340 0.012 0.000 0.328 227 R C -1.499 174.594 176.300 -0.344 0.000 0.969 227 R CA -0.539 54.945 56.100 -1.026 0.000 0.832 227 R CB 1.458 31.027 30.300 -1.218 0.000 1.139 227 R HN 0.414 nan 8.270 nan 0.000 0.457 228 V N 4.521 124.292 119.914 -0.237 0.000 2.406 228 V HA 0.089 4.216 4.120 0.012 0.000 0.272 228 V C 0.437 176.558 176.094 0.045 0.000 1.043 228 V CA -0.728 61.588 62.300 0.027 0.000 0.915 228 V CB 1.347 33.242 31.823 0.120 0.000 0.988 228 V HN 0.686 nan 8.190 nan 0.000 0.466 229 D N 4.141 124.589 120.400 0.080 0.000 2.304 229 D HA 0.496 5.143 4.640 0.012 0.000 0.247 229 D C 0.748 177.096 176.300 0.081 0.000 1.089 229 D CA 0.573 54.624 54.000 0.084 0.000 0.910 229 D CB 1.052 41.881 40.800 0.047 0.000 1.199 229 D HN 1.102 nan 8.370 nan 0.000 0.426 230 A N 2.197 125.079 122.820 0.103 0.000 2.791 230 A HA -0.175 4.152 4.320 0.012 0.000 0.292 230 A C 1.442 179.040 177.584 0.023 0.000 1.487 230 A CA 0.954 53.066 52.037 0.125 0.000 0.760 230 A CB -2.474 16.629 19.000 0.172 0.000 1.031 230 A HN 1.135 nan 8.150 nan 0.000 0.503 231 V N -2.124 117.761 119.914 -0.048 0.000 2.913 231 V HA -0.090 4.037 4.120 0.012 0.000 0.260 231 V C 1.824 177.671 176.094 -0.413 0.000 1.098 231 V CA 2.445 64.650 62.300 -0.159 0.000 1.121 231 V CB -0.574 31.132 31.823 -0.196 0.000 0.714 231 V HN 0.656 nan 8.190 nan 0.000 0.487 232 K N -0.833 119.165 120.400 -0.670 0.000 2.486 232 K HA -0.051 4.277 4.320 0.012 0.000 0.194 232 K C 1.247 177.305 176.600 -0.904 0.000 1.033 232 K CA 0.706 56.289 56.287 -1.173 0.000 1.004 232 K CB -0.069 31.385 32.500 -1.742 0.000 0.798 232 K HN 0.670 nan 8.250 nan 0.000 0.495 233 H N -0.808 118.102 119.070 -0.266 0.000 2.674 233 H HA 0.262 4.825 4.556 0.012 0.000 0.274 233 H C -0.262 174.979 175.328 -0.146 0.000 1.121 233 H CA 0.004 55.937 56.048 -0.191 0.000 1.132 233 H CB 0.343 30.022 29.762 -0.137 0.000 1.606 233 H HN 0.109 nan 8.280 nan 0.000 0.558 234 M N 0.690 120.257 119.600 -0.056 0.000 2.644 234 M HA 0.375 4.862 4.480 0.012 0.000 0.304 234 M C -2.613 173.695 176.300 0.014 0.000 1.215 234 M CA -1.890 53.383 55.300 -0.044 0.000 0.871 234 M CB 2.759 35.332 32.600 -0.045 0.000 1.740 234 M HN -0.206 nan 8.290 nan 0.000 0.464 235 P HA 0.016 nan 4.420 nan 0.000 0.267 235 P C -0.009 177.465 177.300 0.289 0.000 1.205 235 P CA 0.022 63.219 63.100 0.161 0.000 0.765 235 P CB 0.252 32.081 31.700 0.216 0.000 0.828 236 F N 4.274 124.345 119.950 0.203 0.000 2.091 236 F HA -0.188 4.346 4.527 0.012 0.000 0.299 236 F C 2.170 178.080 175.800 0.184 0.000 1.103 236 F CA 2.533 60.704 58.000 0.286 0.000 1.228 236 F CB -0.854 38.330 39.000 0.307 0.000 0.984 236 F HN 0.381 nan 8.300 nan 0.000 0.477 237 G N -0.829 108.180 108.800 0.348 0.000 2.442 237 G HA2 -0.364 3.603 3.960 0.012 0.000 0.219 237 G HA3 -0.364 3.603 3.960 0.012 0.000 0.219 237 G C 1.415 176.389 174.900 0.123 0.000 1.141 237 G CA 0.817 46.052 45.100 0.224 0.000 0.763 237 G HN 0.635 nan 8.290 nan 0.000 0.554 238 W N 1.117 122.444 121.300 0.046 0.000 2.409 238 W HA 0.023 4.690 4.660 0.012 0.000 0.299 238 W C 2.821 179.328 176.519 -0.019 0.000 1.203 238 W CA 1.436 58.791 57.345 0.017 0.000 1.298 238 W CB -0.052 29.387 29.460 -0.035 0.000 1.127 238 W HN 0.269 nan 8.180 nan 0.000 0.528 239 Q N 0.208 119.985 119.800 -0.038 0.000 2.124 239 Q HA -0.250 4.098 4.340 0.012 0.000 0.202 239 Q C 2.183 178.004 176.000 -0.299 0.000 0.977 239 Q CA 1.783 57.496 55.803 -0.150 0.000 0.850 239 Q CB -0.402 28.394 28.738 0.096 0.000 0.901 239 Q HN 0.315 nan 8.270 nan 0.000 0.429 240 K N 0.631 120.781 120.400 -0.416 0.000 2.097 240 K HA -0.142 4.185 4.320 0.012 0.000 0.205 240 K C 2.247 178.671 176.600 -0.293 0.000 1.050 240 K CA 1.535 57.568 56.287 -0.424 0.000 0.938 240 K CB -0.019 32.194 32.500 -0.480 0.000 0.718 240 K HN 0.190 nan 8.250 nan 0.000 0.442 241 S N -0.138 115.389 115.700 -0.288 0.000 2.428 241 S HA -0.132 4.346 4.470 0.012 0.000 0.230 241 S C 1.852 176.259 174.600 -0.322 0.000 1.014 241 S CA 0.460 58.506 58.200 -0.255 0.000 0.957 241 S CB -0.510 62.565 63.200 -0.208 0.000 0.784 241 S HN 0.394 nan 8.310 nan 0.000 0.499 242 F N 2.369 121.899 119.950 -0.699 0.000 2.113 242 F HA 0.093 4.627 4.527 0.012 0.000 0.297 242 F C 2.271 177.847 175.800 -0.374 0.000 1.103 242 F CA 1.300 58.902 58.000 -0.665 0.000 1.248 242 F CB -0.385 38.017 39.000 -0.997 0.000 0.999 242 F HN 0.102 nan 8.300 nan 0.000 0.475 243 M N 0.391 119.781 119.600 -0.349 0.000 2.117 243 M HA -0.108 4.379 4.480 0.012 0.000 0.262 243 M C 2.515 178.640 176.300 -0.292 0.000 1.065 243 M CA 1.601 56.694 55.300 -0.345 0.000 1.114 243 M CB -2.021 30.428 32.600 -0.252 0.000 1.361 243 M HN 0.297 nan 8.290 nan 0.000 0.408 244 A N -0.459 122.216 122.820 -0.241 0.000 1.972 244 A HA -0.126 4.202 4.320 0.012 0.000 0.219 244 A C 2.305 179.789 177.584 -0.166 0.000 1.169 244 A CA 2.087 54.020 52.037 -0.173 0.000 0.635 244 A CB -1.032 17.887 19.000 -0.135 0.000 0.810 244 A HN 0.485 nan 8.150 nan 0.000 0.446 245 T N 0.377 114.795 114.554 -0.226 0.000 2.746 245 T HA -0.102 4.255 4.350 0.012 0.000 0.267 245 T C 1.790 176.377 174.700 -0.189 0.000 1.039 245 T CA 1.556 63.534 62.100 -0.204 0.000 1.142 245 T CB -0.386 68.331 68.868 -0.252 0.000 0.866 245 T HN 0.450 nan 8.240 nan 0.000 0.444 246 I N 1.506 121.890 120.570 -0.309 0.000 2.142 246 I HA -0.180 3.998 4.170 0.012 0.000 0.240 246 I C 2.382 178.450 176.117 -0.082 0.000 1.078 246 I CA 1.052 62.223 61.300 -0.215 0.000 1.343 246 I CB -0.380 37.409 38.000 -0.352 0.000 1.046 246 I HN 0.145 nan 8.210 nan 0.000 0.405 247 N N 1.017 119.651 118.700 -0.110 0.000 2.289 247 N HA -0.138 4.609 4.740 0.012 0.000 0.184 247 N C 1.312 176.809 175.510 -0.021 0.000 1.016 247 N CA 1.046 54.062 53.050 -0.057 0.000 0.872 247 N CB -0.496 37.947 38.487 -0.073 0.000 0.973 247 N HN 0.341 nan 8.380 nan 0.000 0.433 248 N N -0.634 118.057 118.700 -0.015 0.000 2.398 248 N HA -0.039 4.708 4.740 0.012 0.000 0.188 248 N C 0.835 176.387 175.510 0.069 0.000 1.122 248 N CA 0.160 53.218 53.050 0.013 0.000 0.866 248 N CB 0.219 38.708 38.487 0.003 0.000 0.970 248 N HN 0.373 nan 8.380 nan 0.000 0.462 249 Y N 0.664 120.922 120.300 -0.070 0.000 2.687 249 Y HA 0.353 4.910 4.550 0.012 0.000 0.246 249 Y C -0.346 175.527 175.900 -0.044 0.000 1.061 249 Y CA 0.578 58.643 58.100 -0.058 0.000 1.400 249 Y CB 0.651 39.066 38.460 -0.075 0.000 1.325 249 Y HN -0.324 nan 8.280 nan 0.000 0.498 250 K N 2.490 122.805 120.400 -0.142 0.000 2.814 250 K HA 0.298 4.625 4.320 0.012 0.000 0.205 250 K C -2.898 173.675 176.600 -0.045 0.000 1.093 250 K CA -2.072 54.100 56.287 -0.192 0.000 1.035 250 K CB 1.549 33.903 32.500 -0.244 0.000 1.220 250 K HN 0.089 nan 8.250 nan 0.000 0.576 251 P HA -0.008 nan 4.420 nan 0.000 0.267 251 P C -0.286 177.039 177.300 0.043 0.000 1.205 251 P CA -0.154 62.949 63.100 0.004 0.000 0.765 251 P CB 0.961 32.672 31.700 0.018 0.000 0.828 252 V N 1.092 121.041 119.914 0.058 0.000 3.078 252 V HA 0.504 4.631 4.120 0.012 0.000 0.311 252 V C -0.448 175.741 176.094 0.158 0.000 1.138 252 V CA -1.448 60.934 62.300 0.137 0.000 1.007 252 V CB 1.781 33.680 31.823 0.127 0.000 1.045 252 V HN 0.306 nan 8.190 nan 0.000 0.432 253 F N 2.456 122.444 119.950 0.064 0.000 2.571 253 F HA 0.550 5.084 4.527 0.011 0.000 0.384 253 F C 0.390 176.158 175.800 -0.053 0.000 1.058 253 F CA 0.785 58.771 58.000 -0.023 0.000 1.200 253 F CB 0.050 38.940 39.000 -0.183 0.000 1.077 253 F HN 0.766 nan 8.300 nan 0.000 0.558 254 T N 8.239 122.547 114.554 -0.410 0.000 2.841 254 T HA 0.640 4.997 4.350 0.012 0.000 0.283 254 T C -1.151 173.293 174.700 -0.426 0.000 1.000 254 T CA -0.296 61.569 62.100 -0.391 0.000 0.977 254 T CB 1.057 69.793 68.868 -0.219 0.000 0.979 254 T HN 0.412 nan 8.240 nan 0.000 0.446 255 F N -0.491 119.119 119.950 -0.567 0.000 2.631 255 F HA 0.903 5.437 4.527 0.011 0.000 0.308 255 F C -0.108 175.600 175.800 -0.152 0.000 1.097 255 F CA -1.443 56.320 58.000 -0.394 0.000 0.952 255 F CB 0.940 39.616 39.000 -0.540 0.000 1.307 255 F HN 0.738 nan 8.300 nan 0.000 0.450 256 G N -0.033 108.828 108.800 0.101 0.000 2.644 256 G HA2 0.542 4.510 3.960 0.012 0.000 0.307 256 G HA3 0.542 4.510 3.960 0.012 0.000 0.307 256 G C -1.986 173.061 174.900 0.246 0.000 1.250 256 G CA -0.932 44.233 45.100 0.110 0.000 0.996 256 G HN 0.933 nan 8.290 nan 0.000 0.489 257 E N -0.139 120.216 120.200 0.258 0.000 2.133 257 E HA 0.335 4.692 4.350 0.012 0.000 0.274 257 E C -1.516 175.304 176.600 0.367 0.000 0.930 257 E CA -0.918 55.726 56.400 0.407 0.000 0.770 257 E CB 1.299 31.257 29.700 0.430 0.000 1.104 257 E HN 0.429 nan 8.360 nan 0.000 0.403 258 W N 7.952 129.377 121.300 0.209 0.000 2.631 258 W HA 0.287 4.953 4.660 0.011 0.000 0.321 258 W C -1.945 174.587 176.519 0.022 0.000 1.004 258 W CA -1.493 55.915 57.345 0.104 0.000 1.291 258 W CB 0.536 30.056 29.460 0.101 0.000 1.300 258 W HN 0.511 nan 8.180 nan 0.000 0.422 259 F N 5.976 125.881 119.950 -0.075 0.000 2.518 259 F HA 0.429 4.963 4.527 0.010 0.000 0.359 259 F C -0.477 175.158 175.800 -0.274 0.000 1.118 259 F CA 0.545 58.145 58.000 -0.667 0.000 1.287 259 F CB 0.666 39.380 39.000 -0.477 0.000 1.132 259 F HN 0.167 nan 8.300 nan 0.000 0.587 260 L N 5.341 126.063 121.223 -0.836 0.000 2.410 260 L HA 0.503 4.850 4.340 0.012 0.000 0.270 260 L C 0.372 177.019 176.870 -0.372 0.000 0.983 260 L CA -0.950 53.694 54.840 -0.326 0.000 0.822 260 L CB 1.712 43.585 42.059 -0.310 0.000 1.285 260 L HN 0.761 nan 8.230 nan 0.000 0.409 261 G N 1.424 110.208 108.800 -0.026 0.000 2.588 261 G HA2 0.421 4.389 3.960 0.012 0.000 0.281 261 G HA3 0.421 4.389 3.960 0.012 0.000 0.281 261 G C -0.157 174.755 174.900 0.020 0.000 1.236 261 G CA -0.519 44.634 45.100 0.089 0.000 0.969 261 G HN 0.285 nan 8.290 nan 0.000 0.504 262 V N 1.896 121.840 119.914 0.050 0.000 2.599 262 V HA 0.004 4.131 4.120 0.012 0.000 0.300 262 V C 0.842 176.942 176.094 0.010 0.000 1.034 262 V CA 0.261 62.577 62.300 0.026 0.000 1.115 262 V CB 0.666 32.508 31.823 0.033 0.000 0.934 262 V HN 0.911 nan 8.190 nan 0.000 0.485 263 N N 2.047 120.745 118.700 -0.004 0.000 2.741 263 N HA -0.190 4.558 4.740 0.012 0.000 0.251 263 N C 0.298 175.800 175.510 -0.013 0.000 1.112 263 N CA 1.411 54.456 53.050 -0.008 0.000 0.750 263 N CB -0.528 37.957 38.487 -0.004 0.000 1.119 263 N HN 0.952 nan 8.380 nan 0.000 0.561 264 E N 0.556 120.740 120.200 -0.027 0.000 2.174 264 E HA 0.477 4.834 4.350 0.012 0.000 0.282 264 E C -0.420 176.124 176.600 -0.092 0.000 0.992 264 E CA -0.323 56.053 56.400 -0.040 0.000 0.803 264 E CB 0.684 30.365 29.700 -0.032 0.000 1.090 264 E HN 0.201 nan 8.360 nan 0.000 0.396 265 I N 3.198 123.729 120.570 -0.066 0.000 2.466 265 I HA 0.195 4.373 4.170 0.012 0.000 0.289 265 I C -0.538 175.548 176.117 -0.052 0.000 1.026 265 I CA -0.590 60.664 61.300 -0.077 0.000 1.078 265 I CB 2.118 40.123 38.000 0.008 0.000 1.249 265 I HN 0.324 nan 8.210 nan 0.000 0.429 266 S N 7.519 123.148 115.700 -0.118 0.000 2.605 266 S HA 0.506 4.983 4.470 0.012 0.000 0.308 266 S C -1.877 172.743 174.600 0.033 0.000 1.113 266 S CA -1.614 56.569 58.200 -0.028 0.000 1.049 266 S CB 1.641 64.823 63.200 -0.030 0.000 1.001 266 S HN 0.423 nan 8.310 nan 0.000 0.480 267 P HA -0.050 nan 4.420 nan 0.000 0.219 267 P C 0.638 177.989 177.300 0.085 0.000 1.150 267 P CA 1.057 64.232 63.100 0.124 0.000 0.814 267 P CB 0.253 32.010 31.700 0.095 0.000 0.787 268 E N -0.779 119.471 120.200 0.083 0.000 2.106 268 E HA -0.177 4.180 4.350 0.012 0.000 0.192 268 E C 2.121 178.576 176.600 -0.242 0.000 0.984 268 E CA 0.873 57.326 56.400 0.090 0.000 0.806 268 E CB -1.179 28.725 29.700 0.340 0.000 0.750 268 E HN 0.312 nan 8.360 nan 0.000 0.458 269 Y N 0.728 120.577 120.300 -0.752 0.000 2.097 269 Y HA -0.307 4.250 4.550 0.012 0.000 0.282 269 Y C 1.989 177.543 175.900 -0.576 0.000 1.152 269 Y CA 2.257 59.602 58.100 -1.259 0.000 1.136 269 Y CB -0.383 37.401 38.460 -1.127 0.000 0.975 269 Y HN 0.157 nan 8.280 nan 0.000 0.498 270 H N -0.729 118.313 119.070 -0.046 0.000 2.389 270 H HA -0.154 4.410 4.556 0.012 0.000 0.299 270 H C 2.343 177.642 175.328 -0.048 0.000 1.081 270 H CA 1.504 57.502 56.048 -0.083 0.000 1.345 270 H CB -0.133 29.586 29.762 -0.071 0.000 1.393 270 H HN 0.474 nan 8.280 nan 0.000 0.520 271 Q N 0.183 120.031 119.800 0.079 0.000 2.084 271 Q HA -0.203 4.145 4.340 0.012 0.000 0.202 271 Q C 1.866 177.940 176.000 0.123 0.000 0.978 271 Q CA 1.492 57.338 55.803 0.072 0.000 0.844 271 Q CB -0.154 28.608 28.738 0.039 0.000 0.898 271 Q HN 0.479 nan 8.270 nan 0.000 0.426 272 F N 0.751 120.704 119.950 0.005 0.000 2.075 272 F HA -0.166 4.368 4.527 0.012 0.000 0.297 272 F C 2.154 178.022 175.800 0.113 0.000 1.113 272 F CA 1.689 59.796 58.000 0.179 0.000 1.218 272 F CB -0.534 38.521 39.000 0.092 0.000 0.984 272 F HN 0.173 nan 8.300 nan 0.000 0.472 273 A N 0.179 123.063 122.820 0.107 0.000 1.978 273 A HA -0.219 4.108 4.320 0.012 0.000 0.220 273 A C 1.901 179.521 177.584 0.060 0.000 1.170 273 A CA 2.019 54.103 52.037 0.078 0.000 0.636 273 A CB -0.793 18.304 19.000 0.161 0.000 0.810 273 A HN 0.528 nan 8.150 nan 0.000 0.448 274 N N -0.598 118.151 118.700 0.083 0.000 2.416 274 N HA -0.003 4.745 4.740 0.012 0.000 0.177 274 N C 1.081 176.619 175.510 0.047 0.000 1.036 274 N CA 1.141 54.236 53.050 0.076 0.000 0.901 274 N CB 0.027 38.564 38.487 0.082 0.000 0.976 274 N HN 0.701 nan 8.380 nan 0.000 0.444 275 E N -0.925 119.312 120.200 0.062 0.000 2.572 275 E HA 0.101 4.458 4.350 0.012 0.000 0.220 275 E C 1.143 177.801 176.600 0.096 0.000 0.945 275 E CA -0.016 56.464 56.400 0.132 0.000 1.070 275 E CB 0.472 30.310 29.700 0.229 0.000 1.090 275 E HN 0.222 nan 8.360 nan 0.000 0.506 276 S N -0.459 115.119 115.700 -0.205 0.000 2.436 276 S HA 0.096 4.573 4.470 0.012 0.000 0.228 276 S C 1.785 176.115 174.600 -0.450 0.000 1.014 276 S CA 0.830 58.632 58.200 -0.664 0.000 0.950 276 S CB 0.308 62.684 63.200 -1.373 0.000 0.784 276 S HN 0.323 nan 8.310 nan 0.000 0.504 277 G N 1.271 109.904 108.800 -0.279 0.000 2.218 277 G HA2 -0.203 3.764 3.960 0.012 0.000 0.216 277 G HA3 -0.203 3.764 3.960 0.012 0.000 0.216 277 G C -0.018 174.782 174.900 -0.168 0.000 0.994 277 G CA 0.073 45.049 45.100 -0.206 0.000 0.637 277 G HN 0.878 nan 8.290 nan 0.000 0.505 278 M N 0.399 119.882 119.600 -0.195 0.000 2.716 278 M HA 0.855 5.342 4.480 0.012 0.000 0.307 278 M C 0.449 176.716 176.300 -0.054 0.000 1.223 278 M CA -0.220 55.012 55.300 -0.112 0.000 0.871 278 M CB 2.064 34.631 32.600 -0.054 0.000 1.739 278 M HN 0.574 nan 8.290 nan 0.000 0.475 279 S N 1.375 117.060 115.700 -0.026 0.000 2.647 279 S HA 0.874 5.351 4.470 0.012 0.000 0.284 279 S C -0.454 174.215 174.600 0.116 0.000 1.134 279 S CA -0.847 57.370 58.200 0.028 0.000 1.027 279 S CB 1.047 64.253 63.200 0.011 0.000 1.180 279 S HN 0.780 nan 8.310 nan 0.000 0.521 280 L N -0.115 121.175 121.223 0.111 0.000 2.415 280 L HA 0.488 4.835 4.340 0.012 0.000 0.256 280 L C -0.978 176.037 176.870 0.243 0.000 1.010 280 L CA -0.987 53.979 54.840 0.210 0.000 0.826 280 L CB 1.862 43.983 42.059 0.105 0.000 1.405 280 L HN 0.599 nan 8.230 nan 0.000 0.410 281 L N 1.553 123.022 121.223 0.411 0.000 2.455 281 L HA 0.055 4.403 4.340 0.012 0.000 0.272 281 L C 0.086 177.286 176.870 0.550 0.000 1.174 281 L CA 0.154 55.262 54.840 0.447 0.000 0.869 281 L CB 0.241 42.582 42.059 0.471 0.000 1.130 281 L HN 0.508 nan 8.230 nan 0.000 0.474 282 D N 2.990 123.657 120.400 0.446 0.000 2.558 282 D HA 0.062 4.710 4.640 0.012 0.000 0.221 282 D C 0.810 177.275 176.300 0.274 0.000 1.143 282 D CA 0.014 54.240 54.000 0.377 0.000 1.010 282 D CB 0.228 41.093 40.800 0.107 0.000 1.068 282 D HN 0.282 nan 8.370 nan 0.000 0.511 283 F N 1.103 121.293 119.950 0.400 0.000 2.234 283 F HA -0.016 4.518 4.527 0.013 0.000 0.299 283 F C 2.524 178.341 175.800 0.028 0.000 1.087 283 F CA 0.599 58.693 58.000 0.156 0.000 1.340 283 F CB 0.054 39.096 39.000 0.069 0.000 1.031 283 F HN 0.265 nan 8.300 nan 0.000 0.500 284 R N -0.298 120.360 120.500 0.264 0.000 2.091 284 R HA -0.242 4.105 4.340 0.012 0.000 0.238 284 R C 2.298 178.712 176.300 0.190 0.000 1.136 284 R CA 1.872 58.071 56.100 0.164 0.000 0.959 284 R CB -0.685 29.752 30.300 0.227 0.000 0.856 284 R HN 0.317 nan 8.270 nan 0.000 0.437 285 F N 0.784 120.777 119.950 0.072 0.000 2.084 285 F HA -0.099 4.434 4.527 0.010 0.000 0.296 285 F C 2.198 177.957 175.800 -0.069 0.000 1.111 285 F CA 1.665 59.679 58.000 0.023 0.000 1.224 285 F CB -0.540 38.450 39.000 -0.016 0.000 0.991 285 F HN 0.111 nan 8.300 nan 0.000 0.471 286 A N 0.082 122.882 122.820 -0.033 0.000 1.908 286 A HA -0.226 4.102 4.320 0.012 0.000 0.218 286 A C 2.149 179.671 177.584 -0.103 0.000 1.181 286 A CA 1.788 53.652 52.037 -0.289 0.000 0.627 286 A CB -0.826 17.540 19.000 -1.056 0.000 0.818 286 A HN 0.535 nan 8.150 nan 0.000 0.445 287 Q N -0.600 119.171 119.800 -0.049 0.000 2.079 287 Q HA -0.170 4.177 4.340 0.012 0.000 0.200 287 Q C 2.108 178.100 176.000 -0.014 0.000 0.974 287 Q CA 1.868 57.676 55.803 0.008 0.000 0.840 287 Q CB -0.352 28.403 28.738 0.028 0.000 0.898 287 Q HN 0.630 nan 8.270 nan 0.000 0.430 288 K N 1.030 121.402 120.400 -0.047 0.000 2.057 288 K HA -0.003 4.325 4.320 0.012 0.000 0.206 288 K C 1.902 178.431 176.600 -0.119 0.000 1.050 288 K CA 1.319 57.556 56.287 -0.084 0.000 0.935 288 K CB -0.546 31.901 32.500 -0.089 0.000 0.715 288 K HN 0.117 nan 8.250 nan 0.000 0.439 289 A N 0.904 123.648 122.820 -0.128 0.000 1.940 289 A HA -0.202 4.125 4.320 0.012 0.000 0.219 289 A C 2.120 179.832 177.584 0.213 0.000 1.176 289 A CA 1.881 53.934 52.037 0.025 0.000 0.631 289 A CB -0.492 18.550 19.000 0.071 0.000 0.814 289 A HN 0.374 nan 8.150 nan 0.000 0.446 290 R N -0.824 119.782 120.500 0.177 0.000 2.090 290 R HA -0.081 4.267 4.340 0.012 0.000 0.228 290 R C 2.447 178.757 176.300 0.017 0.000 1.110 290 R CA 1.344 57.545 56.100 0.169 0.000 0.973 290 R CB -0.286 30.073 30.300 0.099 0.000 0.869 290 R HN 0.684 nan 8.270 nan 0.000 0.440 291 Q N 0.038 119.820 119.800 -0.029 0.000 2.084 291 Q HA -0.135 4.213 4.340 0.012 0.000 0.202 291 Q C 2.119 178.043 176.000 -0.128 0.000 0.978 291 Q CA 1.572 57.331 55.803 -0.073 0.000 0.844 291 Q CB 0.067 28.760 28.738 -0.076 0.000 0.898 291 Q HN 0.193 nan 8.270 nan 0.000 0.426 292 V N -0.616 119.163 119.914 -0.225 0.000 2.379 292 V HA -0.131 3.996 4.120 0.012 0.000 0.243 292 V C 1.480 177.300 176.094 -0.457 0.000 1.035 292 V CA 1.445 63.486 62.300 -0.433 0.000 1.035 292 V CB -0.278 31.114 31.823 -0.718 0.000 0.673 292 V HN 0.229 nan 8.190 nan 0.000 0.457 293 F N -0.570 119.386 119.950 0.010 0.000 2.714 293 F HA 0.260 4.795 4.527 0.013 0.000 0.294 293 F C 2.291 178.194 175.800 0.171 0.000 1.120 293 F CA 0.601 58.673 58.000 0.121 0.000 1.398 293 F CB -0.045 39.094 39.000 0.230 0.000 1.120 293 F HN -0.066 nan 8.300 nan 0.000 0.589 294 R N -0.028 120.554 120.500 0.136 0.000 2.125 294 R HA 0.049 4.396 4.340 0.012 0.000 0.195 294 R C 1.044 177.270 176.300 -0.124 0.000 1.138 294 R CA 0.781 56.776 56.100 -0.174 0.000 1.123 294 R CB 0.066 29.924 30.300 -0.737 0.000 1.049 294 R HN -0.008 nan 8.270 nan 0.000 0.503 295 D N 0.263 120.597 120.400 -0.110 0.000 2.327 295 D HA -0.028 4.620 4.640 0.012 0.000 0.205 295 D C -0.040 176.224 176.300 -0.060 0.000 0.989 295 D CA 0.354 54.303 54.000 -0.086 0.000 0.873 295 D CB -0.028 40.725 40.800 -0.079 0.000 0.955 295 D HN 0.187 nan 8.370 nan 0.000 0.515 296 N N 0.548 119.210 118.700 -0.063 0.000 2.758 296 N HA -0.161 4.587 4.740 0.012 0.000 0.248 296 N C 0.176 175.653 175.510 -0.055 0.000 1.076 296 N CA 1.108 54.121 53.050 -0.061 0.000 0.696 296 N CB -1.650 36.814 38.487 -0.039 0.000 0.979 296 N HN 0.254 nan 8.380 nan 0.000 0.550 297 T N -4.107 110.411 114.554 -0.060 0.000 3.145 297 T HA 0.343 4.700 4.350 0.012 0.000 0.255 297 T C 0.139 174.808 174.700 -0.053 0.000 1.039 297 T CA -0.042 62.029 62.100 -0.047 0.000 0.928 297 T CB 0.758 69.603 68.868 -0.039 0.000 1.029 297 T HN 0.255 nan 8.240 nan 0.000 0.554 298 D N 0.815 121.171 120.400 -0.073 0.000 2.692 298 D HA 0.368 5.016 4.640 0.012 0.000 0.290 298 D C -1.440 174.799 176.300 -0.102 0.000 1.281 298 D CA -0.465 53.490 54.000 -0.074 0.000 0.804 298 D CB 1.891 42.641 40.800 -0.083 0.000 1.331 298 D HN 0.301 nan 8.370 nan 0.000 0.432 299 N N -0.601 118.049 118.700 -0.083 0.000 3.091 299 N HA 0.260 5.007 4.740 0.012 0.000 0.329 299 N C 0.849 176.267 175.510 -0.152 0.000 1.430 299 N CA -0.475 52.512 53.050 -0.106 0.000 0.755 299 N CB 0.174 38.650 38.487 -0.019 0.000 1.626 299 N HN 0.194 nan 8.380 nan 0.000 0.614 300 M N -0.760 118.721 119.600 -0.199 0.000 2.267 300 M HA -0.056 4.431 4.480 0.012 0.000 0.263 300 M C 1.091 177.222 176.300 -0.281 0.000 1.063 300 M CA 1.479 56.612 55.300 -0.279 0.000 1.090 300 M CB -1.361 31.058 32.600 -0.302 0.000 1.392 300 M HN 0.529 nan 8.290 nan 0.000 0.422 301 Y N -0.063 120.188 120.300 -0.081 0.000 2.293 301 Y HA -0.041 4.517 4.550 0.013 0.000 0.291 301 Y C 2.581 178.444 175.900 -0.061 0.000 1.137 301 Y CA 1.365 59.429 58.100 -0.060 0.000 1.202 301 Y CB -1.085 37.341 38.460 -0.056 0.000 0.990 301 Y HN 0.302 nan 8.280 nan 0.000 0.537 302 G N -0.587 108.238 108.800 0.042 0.000 2.403 302 G HA2 -0.207 3.760 3.960 0.012 0.000 0.216 302 G HA3 -0.207 3.760 3.960 0.012 0.000 0.216 302 G C 1.611 176.482 174.900 -0.049 0.000 1.154 302 G CA 0.656 45.752 45.100 -0.006 0.000 0.784 302 G HN 0.316 nan 8.290 nan 0.000 0.538 303 L N 0.825 121.976 121.223 -0.119 0.000 2.017 303 L HA 0.060 4.408 4.340 0.012 0.000 0.208 303 L C 2.743 179.581 176.870 -0.054 0.000 1.073 303 L CA 2.332 57.084 54.840 -0.147 0.000 0.745 303 L CB -0.403 41.483 42.059 -0.289 0.000 0.894 303 L HN 0.264 nan 8.230 nan 0.000 0.432 304 K N -0.639 119.734 120.400 -0.044 0.000 2.032 304 K HA -0.218 4.109 4.320 0.012 0.000 0.209 304 K C 1.936 178.564 176.600 0.046 0.000 1.048 304 K CA 1.614 57.909 56.287 0.012 0.000 0.927 304 K CB -0.289 32.213 32.500 0.004 0.000 0.712 304 K HN 0.399 nan 8.250 nan 0.000 0.441 305 A N 1.552 124.400 122.820 0.047 0.000 1.969 305 A HA -0.151 4.176 4.320 0.012 0.000 0.218 305 A C 2.140 179.753 177.584 0.048 0.000 1.169 305 A CA 1.436 53.502 52.037 0.050 0.000 0.635 305 A CB -0.525 18.501 19.000 0.043 0.000 0.810 305 A HN 0.496 nan 8.150 nan 0.000 0.445 306 M N -0.161 119.465 119.600 0.043 0.000 2.099 306 M HA -0.074 4.413 4.480 0.012 0.000 0.262 306 M C 1.967 178.337 176.300 0.116 0.000 1.067 306 M CA 1.709 57.051 55.300 0.070 0.000 1.124 306 M CB -0.762 31.865 32.600 0.045 0.000 1.353 306 M HN 0.430 nan 8.290 nan 0.000 0.410 307 L N -0.075 121.216 121.223 0.112 0.000 2.046 307 L HA -0.222 4.126 4.340 0.012 0.000 0.208 307 L C 2.295 179.239 176.870 0.123 0.000 1.077 307 L CA 1.465 56.389 54.840 0.141 0.000 0.747 307 L CB -0.626 41.500 42.059 0.110 0.000 0.896 307 L HN 0.360 nan 8.230 nan 0.000 0.432 308 E N -0.263 119.995 120.200 0.096 0.000 2.072 308 E HA -0.124 4.233 4.350 0.012 0.000 0.190 308 E C 2.214 178.854 176.600 0.065 0.000 0.982 308 E CA 0.915 57.365 56.400 0.083 0.000 0.803 308 E CB -0.228 29.516 29.700 0.074 0.000 0.755 308 E HN 0.525 nan 8.360 nan 0.000 0.453 309 G N 1.084 109.917 108.800 0.055 0.000 2.402 309 G HA2 -0.271 3.696 3.960 0.012 0.000 0.216 309 G HA3 -0.271 3.696 3.960 0.012 0.000 0.216 309 G C 1.745 176.651 174.900 0.010 0.000 1.162 309 G CA 1.070 46.182 45.100 0.019 0.000 0.777 309 G HN 0.367 nan 8.290 nan 0.000 0.539 310 S N 0.187 115.940 115.700 0.089 0.000 2.428 310 S HA -0.003 4.475 4.470 0.012 0.000 0.230 310 S C 1.919 176.658 174.600 0.232 0.000 1.014 310 S CA 1.346 59.640 58.200 0.157 0.000 0.957 310 S CB -0.128 63.302 63.200 0.383 0.000 0.784 310 S HN 0.513 nan 8.310 nan 0.000 0.499 311 E N 0.632 120.936 120.200 0.173 0.000 2.204 311 E HA -0.095 4.262 4.350 0.012 0.000 0.195 311 E C 1.611 178.268 176.600 0.095 0.000 0.990 311 E CA 1.163 57.651 56.400 0.147 0.000 0.821 311 E CB -0.029 29.738 29.700 0.112 0.000 0.750 311 E HN 0.480 nan 8.360 nan 0.000 0.477 312 V N 0.891 120.829 119.914 0.040 0.000 2.500 312 V HA -0.134 3.994 4.120 0.012 0.000 0.243 312 V C 1.530 177.588 176.094 -0.060 0.000 1.039 312 V CA 1.479 63.775 62.300 -0.008 0.000 1.053 312 V CB -0.153 31.655 31.823 -0.024 0.000 0.695 312 V HN 0.177 nan 8.190 nan 0.000 0.463 313 D N -1.089 119.212 120.400 -0.165 0.000 2.224 313 D HA -0.060 4.588 4.640 0.012 0.000 0.205 313 D C 0.325 176.447 176.300 -0.297 0.000 0.965 313 D CA 0.893 54.662 54.000 -0.384 0.000 0.852 313 D CB -0.113 40.187 40.800 -0.833 0.000 0.947 313 D HN 0.415 nan 8.370 nan 0.000 0.494 314 Y N 0.194 120.480 120.300 -0.022 0.000 2.350 314 Y HA 0.385 4.942 4.550 0.012 0.000 0.340 314 Y C 1.255 177.168 175.900 0.021 0.000 1.006 314 Y CA -0.765 57.373 58.100 0.064 0.000 1.166 314 Y CB 1.447 39.970 38.460 0.105 0.000 1.168 314 Y HN -0.175 nan 8.280 nan 0.000 0.502 315 A N 2.840 125.765 122.820 0.175 0.000 1.969 315 A HA -0.121 4.207 4.320 0.012 0.000 0.218 315 A C 0.686 178.297 177.584 0.045 0.000 1.169 315 A CA 1.079 53.159 52.037 0.071 0.000 0.635 315 A CB -0.169 18.861 19.000 0.050 0.000 0.810 315 A HN 0.774 nan 8.150 nan 0.000 0.445 316 Q N -1.071 118.789 119.800 0.100 0.000 2.907 316 Q HA 0.389 4.736 4.340 0.012 0.000 0.262 316 Q C 0.359 176.404 176.000 0.075 0.000 0.997 316 Q CA -0.136 55.718 55.803 0.086 0.000 0.797 316 Q CB 1.255 30.088 28.738 0.158 0.000 1.228 316 Q HN 0.110 nan 8.270 nan 0.000 0.466 317 V N 1.462 121.417 119.914 0.070 0.000 2.720 317 V HA -0.217 3.910 4.120 0.012 0.000 0.256 317 V C 0.953 177.014 176.094 -0.055 0.000 1.082 317 V CA 1.733 64.021 62.300 -0.019 0.000 1.101 317 V CB 0.065 31.943 31.823 0.091 0.000 0.693 317 V HN 0.703 nan 8.190 nan 0.000 0.479 318 N N 0.418 119.142 118.700 0.040 0.000 2.550 318 N HA -0.058 4.689 4.740 0.012 0.000 0.186 318 N C 1.020 176.538 175.510 0.013 0.000 1.110 318 N CA 0.961 54.034 53.050 0.037 0.000 0.912 318 N CB -0.138 38.436 38.487 0.145 0.000 0.968 318 N HN 0.542 nan 8.380 nan 0.000 0.448 319 D N 0.029 120.452 120.400 0.038 0.000 2.349 319 D HA 0.033 4.680 4.640 0.012 0.000 0.214 319 D C 0.079 176.409 176.300 0.050 0.000 1.063 319 D CA 0.239 54.309 54.000 0.117 0.000 0.847 319 D CB 0.383 41.312 40.800 0.215 0.000 0.933 319 D HN 0.115 nan 8.370 nan 0.000 0.513 320 Q N 0.574 120.288 119.800 -0.142 0.000 2.293 320 Q HA 0.259 4.607 4.340 0.012 0.000 0.251 320 Q C -0.029 175.855 176.000 -0.193 0.000 0.930 320 Q CA -0.387 55.279 55.803 -0.227 0.000 0.893 320 Q CB 2.069 30.510 28.738 -0.495 0.000 1.215 320 Q HN -0.124 nan 8.270 nan 0.000 0.425 321 V N 2.973 122.789 119.914 -0.165 0.000 2.364 321 V HA 0.266 4.393 4.120 0.012 0.000 0.272 321 V C 0.579 176.667 176.094 -0.010 0.000 1.036 321 V CA -0.500 61.693 62.300 -0.179 0.000 0.880 321 V CB 0.747 32.301 31.823 -0.449 0.000 0.991 321 V HN 0.890 nan 8.190 nan 0.000 0.460 322 T N 2.592 117.063 114.554 -0.137 0.000 2.927 322 T HA 0.897 5.254 4.350 0.012 0.000 0.281 322 T C -0.636 174.130 174.700 0.111 0.000 0.998 322 T CA -0.508 61.425 62.100 -0.278 0.000 1.019 322 T CB 1.770 70.038 68.868 -1.000 0.000 1.061 322 T HN 0.778 nan 8.240 nan 0.000 0.518 323 F N -1.257 118.692 119.950 -0.002 0.000 2.842 323 F HA 0.489 5.021 4.527 0.009 0.000 0.319 323 F C -0.166 175.751 175.800 0.195 0.000 1.159 323 F CA -1.368 56.683 58.000 0.087 0.000 0.902 323 F CB 0.479 39.516 39.000 0.061 0.000 1.311 323 F HN 0.584 nan 8.300 nan 0.000 0.453 324 I N -1.611 119.113 120.570 0.257 0.000 4.181 324 I HA 0.473 4.650 4.170 0.012 0.000 0.331 324 I C -0.900 175.451 176.117 0.390 0.000 1.312 324 I CA 0.084 61.518 61.300 0.223 0.000 1.146 324 I CB 0.571 38.602 38.000 0.053 0.000 1.074 324 I HN 0.621 nan 8.210 nan 0.000 0.402 325 D N 0.657 121.336 120.400 0.465 0.000 2.710 325 D HA 0.405 5.052 4.640 0.012 0.000 0.276 325 D C -1.042 175.306 176.300 0.081 0.000 1.267 325 D CA -0.611 53.591 54.000 0.338 0.000 0.772 325 D CB 0.809 41.782 40.800 0.289 0.000 1.299 325 D HN 0.272 nan 8.370 nan 0.000 0.421 326 N N -2.532 115.976 118.700 -0.321 0.000 3.441 326 N HA 0.110 4.858 4.740 0.012 0.000 0.313 326 N C 0.839 175.768 175.510 -0.969 0.000 1.526 326 N CA -0.363 52.140 53.050 -0.912 0.000 0.871 326 N CB -0.237 37.931 38.487 -0.531 0.000 1.779 326 N HN 0.545 nan 8.380 nan 0.000 0.529 327 H N -1.675 116.965 119.070 -0.717 0.000 2.518 327 H HA 0.039 4.601 4.556 0.011 0.000 0.292 327 H C -0.660 174.680 175.328 0.020 0.000 1.068 327 H CA 1.336 57.272 56.048 -0.186 0.000 1.275 327 H CB -0.302 29.605 29.762 0.240 0.000 1.375 327 H HN 0.516 nan 8.280 nan 0.000 0.563 328 D N 0.398 120.592 120.400 -0.342 0.000 2.463 328 D HA 0.297 4.944 4.640 0.012 0.000 0.224 328 D C 0.124 176.516 176.300 0.154 0.000 1.174 328 D CA 0.044 54.013 54.000 -0.051 0.000 0.829 328 D CB 0.409 41.217 40.800 0.014 0.000 0.993 328 D HN 0.376 nan 8.370 nan 0.000 0.497 329 M N -0.047 119.608 119.600 0.092 0.000 2.569 329 M HA 0.247 4.735 4.480 0.012 0.000 0.279 329 M C -0.389 175.972 176.300 0.101 0.000 1.253 329 M CA -0.819 54.578 55.300 0.162 0.000 0.867 329 M CB 2.900 35.631 32.600 0.218 0.000 1.727 329 M HN -0.275 nan 8.290 nan 0.000 0.467 330 E N 1.963 122.225 120.200 0.103 0.000 2.415 330 E HA 0.115 4.472 4.350 0.012 0.000 0.262 330 E C -0.457 176.209 176.600 0.111 0.000 1.038 330 E CA -0.144 56.305 56.400 0.081 0.000 0.921 330 E CB 0.565 30.296 29.700 0.051 0.000 0.950 330 E HN 0.309 nan 8.360 nan 0.000 0.438 331 R N 1.598 122.174 120.500 0.127 0.000 2.698 331 R HA -0.073 4.274 4.340 0.012 0.000 0.266 331 R C 0.928 177.352 176.300 0.206 0.000 1.026 331 R CA 0.205 56.420 56.100 0.193 0.000 1.102 331 R CB 0.058 30.463 30.300 0.175 0.000 0.978 331 R HN 0.610 nan 8.270 nan 0.000 0.436 332 F N 2.189 122.229 119.950 0.149 0.000 2.084 332 F HA -0.146 4.380 4.527 -0.001 0.000 0.296 332 F C 1.514 177.416 175.800 0.170 0.000 1.111 332 F CA 1.429 59.520 58.000 0.152 0.000 1.224 332 F CB -0.222 38.877 39.000 0.165 0.000 0.991 332 F HN 0.485 nan 8.300 nan 0.000 0.471 333 H N 1.198 120.507 119.070 0.398 0.000 2.886 333 H HA 0.142 4.688 4.556 -0.017 0.000 0.329 333 H C -0.332 175.078 175.328 0.136 0.000 1.044 333 H CA 0.364 56.584 56.048 0.286 0.000 1.456 333 H CB 0.582 30.531 29.762 0.313 0.000 1.464 333 H HN 0.227 nan 8.280 nan 0.000 0.573 334 T N 1.703 115.990 114.554 -0.445 0.000 2.934 334 T HA 0.260 4.617 4.350 0.012 0.000 0.283 334 T C 0.158 174.571 174.700 -0.478 0.000 1.005 334 T CA -0.984 60.915 62.100 -0.334 0.000 1.041 334 T CB 1.203 69.953 68.868 -0.197 0.000 1.042 334 T HN 0.590 nan 8.240 nan 0.000 0.505 335 S N 2.272 117.847 115.700 -0.209 0.000 2.537 335 S HA 0.103 4.581 4.470 0.012 0.000 0.286 335 S C 0.851 175.387 174.600 -0.107 0.000 1.299 335 S CA -0.451 57.680 58.200 -0.114 0.000 1.067 335 S CB -0.521 62.654 63.200 -0.041 0.000 0.864 335 S HN 1.135 nan 8.310 nan 0.000 0.494 336 N N 0.355 119.027 118.700 -0.046 0.000 2.716 336 N HA -0.165 4.583 4.740 0.012 0.000 0.250 336 N C 0.161 175.652 175.510 -0.031 0.000 1.033 336 N CA 0.803 53.845 53.050 -0.013 0.000 0.727 336 N CB -2.059 36.424 38.487 -0.007 0.000 0.950 336 N HN 0.922 nan 8.380 nan 0.000 0.541 337 G N -0.612 108.139 108.800 -0.082 0.000 2.491 337 G HA2 0.357 4.324 3.960 0.012 0.000 0.327 337 G HA3 0.357 4.324 3.960 0.012 0.000 0.327 337 G C -0.770 174.205 174.900 0.124 0.000 1.189 337 G CA -0.363 44.713 45.100 -0.039 0.000 0.956 337 G HN 0.231 nan 8.290 nan 0.000 0.491 338 D N -0.448 120.034 120.400 0.136 0.000 2.339 338 D HA 0.134 4.782 4.640 0.012 0.000 0.256 338 D C 1.603 178.043 176.300 0.233 0.000 1.214 338 D CA -0.271 53.820 54.000 0.151 0.000 0.877 338 D CB 0.996 41.864 40.800 0.113 0.000 1.111 338 D HN 0.312 nan 8.370 nan 0.000 0.478 339 R N 2.389 122.982 120.500 0.155 0.000 2.159 339 R HA -0.151 4.196 4.340 0.012 0.000 0.237 339 R C 1.767 178.169 176.300 0.169 0.000 1.131 339 R CA 0.881 57.029 56.100 0.079 0.000 0.982 339 R CB 0.021 30.138 30.300 -0.304 0.000 0.868 339 R HN 0.214 nan 8.270 nan 0.000 0.453 340 R N 1.605 122.183 120.500 0.129 0.000 2.193 340 R HA -0.074 4.274 4.340 0.012 0.000 0.229 340 R C 1.284 177.678 176.300 0.157 0.000 1.110 340 R CA 1.546 57.719 56.100 0.123 0.000 0.988 340 R CB -0.073 30.282 30.300 0.093 0.000 0.871 340 R HN 0.142 nan 8.270 nan 0.000 0.458 341 K N -0.321 120.220 120.400 0.235 0.000 2.057 341 K HA -0.134 4.193 4.320 0.012 0.000 0.206 341 K C 1.865 178.650 176.600 0.309 0.000 1.050 341 K CA 1.455 57.940 56.287 0.330 0.000 0.935 341 K CB -0.324 32.433 32.500 0.428 0.000 0.715 341 K HN 0.123 nan 8.250 nan 0.000 0.439 342 L N 2.037 123.452 121.223 0.320 0.000 2.056 342 L HA -0.156 4.191 4.340 0.012 0.000 0.207 342 L C 1.775 178.591 176.870 -0.090 0.000 1.078 342 L CA 1.806 56.673 54.840 0.046 0.000 0.749 342 L CB -0.255 41.935 42.059 0.218 0.000 0.901 342 L HN 0.114 nan 8.230 nan 0.000 0.433 343 E N -0.906 119.316 120.200 0.037 0.000 2.077 343 E HA -0.249 4.109 4.350 0.012 0.000 0.193 343 E C 2.169 178.722 176.600 -0.077 0.000 0.989 343 E CA 1.456 57.854 56.400 -0.003 0.000 0.800 343 E CB -0.196 29.546 29.700 0.071 0.000 0.746 343 E HN 0.633 nan 8.360 nan 0.000 0.452 344 Q N 0.251 119.998 119.800 -0.088 0.000 2.050 344 Q HA -0.156 4.191 4.340 0.012 0.000 0.202 344 Q C 2.311 178.063 176.000 -0.414 0.000 0.980 344 Q CA 1.385 57.072 55.803 -0.193 0.000 0.840 344 Q CB -0.211 28.424 28.738 -0.172 0.000 0.898 344 Q HN 0.262 nan 8.270 nan 0.000 0.424 345 A N 0.767 123.265 122.820 -0.537 0.000 1.969 345 A HA -0.126 4.201 4.320 0.012 0.000 0.218 345 A C 2.067 179.481 177.584 -0.283 0.000 1.169 345 A CA 0.920 52.591 52.037 -0.610 0.000 0.635 345 A CB -0.550 18.044 19.000 -0.676 0.000 0.810 345 A HN 0.260 nan 8.150 nan 0.000 0.445 346 L N -0.854 120.219 121.223 -0.250 0.000 2.027 346 L HA -0.188 4.159 4.340 0.012 0.000 0.206 346 L C 3.124 179.944 176.870 -0.083 0.000 1.074 346 L CA 1.099 55.855 54.840 -0.140 0.000 0.745 346 L CB -0.535 41.446 42.059 -0.130 0.000 0.898 346 L HN 0.432 nan 8.230 nan 0.000 0.433 347 A N -0.240 122.530 122.820 -0.083 0.000 1.902 347 A HA -0.280 4.048 4.320 0.012 0.000 0.217 347 A C 2.163 179.767 177.584 0.033 0.000 1.181 347 A CA 1.592 53.603 52.037 -0.044 0.000 0.623 347 A CB -0.840 18.127 19.000 -0.055 0.000 0.818 347 A HN 0.410 nan 8.150 nan 0.000 0.443 348 F N 1.589 121.469 119.950 -0.116 0.000 2.069 348 F HA -0.170 4.363 4.527 0.010 0.000 0.298 348 F C 2.444 178.315 175.800 0.118 0.000 1.113 348 F CA 2.368 60.376 58.000 0.012 0.000 1.214 348 F CB -0.906 37.973 39.000 -0.202 0.000 0.978 348 F HN 0.213 nan 8.300 nan 0.000 0.474 349 T N 1.535 116.061 114.554 -0.047 0.000 2.746 349 T HA -0.166 4.192 4.350 0.012 0.000 0.267 349 T C 2.180 176.797 174.700 -0.139 0.000 1.039 349 T CA 1.744 63.800 62.100 -0.073 0.000 1.142 349 T CB -0.594 68.305 68.868 0.052 0.000 0.866 349 T HN 0.259 nan 8.240 nan 0.000 0.444 350 L N 1.314 122.484 121.223 -0.088 0.000 2.201 350 L HA -0.052 4.296 4.340 0.012 0.000 0.212 350 L C 2.645 179.459 176.870 -0.093 0.000 1.105 350 L CA 1.344 56.130 54.840 -0.090 0.000 0.775 350 L CB -0.705 41.310 42.059 -0.073 0.000 0.913 350 L HN 0.443 nan 8.230 nan 0.000 0.440 351 T N -5.730 108.786 114.554 -0.063 0.000 3.069 351 T HA 0.187 4.545 4.350 0.012 0.000 0.252 351 T C 0.778 175.486 174.700 0.013 0.000 1.053 351 T CA -0.295 61.798 62.100 -0.011 0.000 0.964 351 T CB 0.288 69.184 68.868 0.046 0.000 1.005 351 T HN -0.007 nan 8.240 nan 0.000 0.532 352 S N 2.286 117.906 115.700 -0.133 0.000 2.693 352 S HA 0.599 5.077 4.470 0.012 0.000 0.276 352 S C 0.403 174.888 174.600 -0.191 0.000 1.192 352 S CA -1.064 57.020 58.200 -0.193 0.000 0.994 352 S CB 0.882 63.839 63.200 -0.404 0.000 1.012 352 S HN 0.618 nan 8.310 nan 0.000 0.550 353 R N 0.706 121.115 120.500 -0.152 0.000 2.738 353 R HA 0.553 4.901 4.340 0.012 0.000 0.268 353 R C 0.663 176.823 176.300 -0.233 0.000 1.062 353 R CA 0.533 56.550 56.100 -0.137 0.000 1.158 353 R CB -1.429 28.842 30.300 -0.049 0.000 1.046 353 R HN 0.964 nan 8.270 nan 0.000 0.493 354 G N -0.213 108.472 108.800 -0.193 0.000 2.445 354 G HA2 -0.166 3.801 3.960 0.012 0.000 0.212 354 G HA3 -0.166 3.801 3.960 0.012 0.000 0.212 354 G C -1.456 173.310 174.900 -0.222 0.000 1.217 354 G CA -0.302 44.666 45.100 -0.220 0.000 1.002 354 G HN 0.729 nan 8.290 nan 0.000 0.574 355 V N 3.088 122.867 119.914 -0.225 0.000 2.380 355 V HA 0.547 4.675 4.120 0.012 0.000 0.286 355 V C -1.962 174.034 176.094 -0.163 0.000 1.015 355 V CA -0.825 61.359 62.300 -0.194 0.000 0.834 355 V CB 1.885 33.580 31.823 -0.214 0.000 1.009 355 V HN 0.705 nan 8.190 nan 0.000 0.428 356 P HA 0.435 nan 4.420 nan 0.000 0.280 356 P C -0.764 176.560 177.300 0.040 0.000 1.244 356 P CA -0.081 62.973 63.100 -0.078 0.000 0.784 356 P CB 1.789 33.434 31.700 -0.093 0.000 0.913 357 A N 4.371 127.269 122.820 0.129 0.000 2.355 357 A HA 0.703 5.030 4.320 0.012 0.000 0.317 357 A C -0.464 177.257 177.584 0.229 0.000 1.094 357 A CA -0.872 51.310 52.037 0.241 0.000 0.764 357 A CB 0.759 19.985 19.000 0.378 0.000 1.230 357 A HN 0.476 nan 8.150 nan 0.000 0.448 358 I N 2.141 122.831 120.570 0.201 0.000 2.406 358 I HA 0.217 4.394 4.170 0.012 0.000 0.290 358 I C -0.937 175.223 176.117 0.071 0.000 0.999 358 I CA -0.670 60.718 61.300 0.148 0.000 1.124 358 I CB 1.483 39.579 38.000 0.159 0.000 1.289 358 I HN 0.711 nan 8.210 nan 0.000 0.441 359 Y N 8.155 128.404 120.300 -0.084 0.000 2.377 359 Y HA 0.124 4.682 4.550 0.013 0.000 0.330 359 Y C 0.016 175.712 175.900 -0.339 0.000 1.108 359 Y CA -1.096 56.896 58.100 -0.179 0.000 1.308 359 Y CB 0.194 38.596 38.460 -0.096 0.000 1.216 359 Y HN 0.446 nan 8.280 nan 0.000 0.518 360 Y N 3.596 123.429 120.300 -0.778 0.000 2.904 360 Y HA 0.302 4.864 4.550 0.021 0.000 0.336 360 Y C 1.120 176.824 175.900 -0.326 0.000 1.263 360 Y CA -0.295 57.365 58.100 -0.734 0.000 1.547 360 Y CB -0.054 38.093 38.460 -0.521 0.000 1.272 360 Y HN 0.916 nan 8.280 nan 0.000 0.596 361 G N 1.712 110.464 108.800 -0.079 0.000 2.205 361 G HA2 -0.377 3.590 3.960 0.012 0.000 0.261 361 G HA3 -0.377 3.590 3.960 0.012 0.000 0.261 361 G C 1.152 175.962 174.900 -0.149 0.000 0.980 361 G CA 0.521 45.539 45.100 -0.137 0.000 0.632 361 G HN 0.793 nan 8.290 nan 0.000 0.533 362 S N 1.108 116.726 115.700 -0.136 0.000 2.383 362 S HA -0.136 4.342 4.470 0.012 0.000 0.229 362 S C 2.112 176.583 174.600 -0.215 0.000 1.030 362 S CA 1.837 59.975 58.200 -0.104 0.000 1.002 362 S CB -0.232 62.944 63.200 -0.041 0.000 0.829 362 S HN 0.882 nan 8.310 nan 0.000 0.467 363 E N 0.892 121.030 120.200 -0.103 0.000 2.478 363 E HA -0.111 4.247 4.350 0.012 0.000 0.198 363 E C 0.779 177.257 176.600 -0.203 0.000 1.046 363 E CA 0.722 57.034 56.400 -0.146 0.000 0.870 363 E CB -0.213 29.551 29.700 0.105 0.000 0.818 363 E HN 0.414 nan 8.360 nan 0.000 0.527 364 Q N -0.107 119.612 119.800 -0.135 0.000 2.198 364 Q HA 0.086 4.434 4.340 0.012 0.000 0.209 364 Q C -0.574 175.446 176.000 0.033 0.000 0.848 364 Q CA -0.470 55.319 55.803 -0.023 0.000 0.974 364 Q CB -0.238 28.513 28.738 0.021 0.000 1.115 364 Q HN 0.324 nan 8.270 nan 0.000 0.494 365 Y N -0.843 119.442 120.300 -0.025 0.000 3.168 365 Y HA -0.277 4.302 4.550 0.047 0.000 0.207 365 Y C 0.317 176.253 175.900 0.060 0.000 1.280 365 Y CA 0.179 58.225 58.100 -0.091 0.000 1.235 365 Y CB -2.444 35.837 38.460 -0.298 0.000 1.370 365 Y HN 0.213 nan 8.280 nan 0.000 0.537 366 M N 0.949 120.613 119.600 0.107 0.000 2.239 366 M HA 0.238 4.726 4.480 0.012 0.000 0.348 366 M C 0.707 177.108 176.300 0.168 0.000 1.239 366 M CA 0.716 56.067 55.300 0.084 0.000 1.114 366 M CB 0.646 33.206 32.600 -0.067 0.000 1.641 366 M HN 0.449 nan 8.290 nan 0.000 0.453 367 S N 1.526 117.314 115.700 0.147 0.000 2.715 367 S HA 1.028 5.506 4.470 0.012 0.000 0.307 367 S C -0.276 174.359 174.600 0.060 0.000 1.119 367 S CA -0.495 57.775 58.200 0.118 0.000 0.937 367 S CB 2.266 65.515 63.200 0.083 0.000 1.150 367 S HN 1.069 nan 8.310 nan 0.000 0.521 368 G N -1.059 107.769 108.800 0.046 0.000 2.368 368 G HA2 0.496 4.464 3.960 0.012 0.000 0.303 368 G HA3 0.496 4.464 3.960 0.012 0.000 0.303 368 G C -0.237 174.685 174.900 0.037 0.000 1.590 368 G CA -0.357 44.763 45.100 0.033 0.000 0.938 368 G HN 1.048 nan 8.290 nan 0.000 0.675 369 G N -0.155 108.661 108.800 0.026 0.000 2.504 369 G HA2 0.484 4.451 3.960 0.012 0.000 0.257 369 G HA3 0.484 4.451 3.960 0.012 0.000 0.257 369 G C 0.273 175.194 174.900 0.036 0.000 1.451 369 G CA -0.553 44.563 45.100 0.026 0.000 1.059 369 G HN 0.693 nan 8.290 nan 0.000 0.550 370 N N 0.403 119.121 118.700 0.030 0.000 2.399 370 N HA 0.081 4.829 4.740 0.012 0.000 0.250 370 N C -0.054 175.476 175.510 0.033 0.000 1.272 370 N CA -0.306 52.764 53.050 0.033 0.000 0.928 370 N CB 0.602 39.099 38.487 0.018 0.000 1.158 370 N HN 0.492 nan 8.380 nan 0.000 0.463 371 D N 0.946 121.373 120.400 0.045 0.000 3.046 371 D HA -0.109 4.538 4.640 0.012 0.000 0.213 371 D C -1.477 174.856 176.300 0.055 0.000 1.074 371 D CA -0.313 53.728 54.000 0.067 0.000 0.785 371 D CB 0.541 41.390 40.800 0.081 0.000 1.160 371 D HN 0.336 nan 8.370 nan 0.000 0.524 372 P HA 0.093 nan 4.420 nan 0.000 0.262 372 P C 0.133 177.449 177.300 0.028 0.000 1.304 372 P CA -0.086 63.058 63.100 0.073 0.000 0.859 372 P CB 0.506 32.246 31.700 0.068 0.000 1.310 373 D N 1.342 121.756 120.400 0.024 0.000 2.310 373 D HA -0.082 4.565 4.640 0.012 0.000 0.212 373 D C 1.136 177.450 176.300 0.024 0.000 0.965 373 D CA 0.818 54.826 54.000 0.014 0.000 0.879 373 D CB -0.136 40.672 40.800 0.014 0.000 0.921 373 D HN 0.374 nan 8.370 nan 0.000 0.510 374 N N 0.035 118.763 118.700 0.046 0.000 2.336 374 N HA -0.036 4.712 4.740 0.012 0.000 0.189 374 N C 0.475 176.030 175.510 0.075 0.000 1.113 374 N CA 0.046 53.149 53.050 0.088 0.000 0.858 374 N CB -0.020 38.542 38.487 0.125 0.000 0.970 374 N HN -0.013 nan 8.380 nan 0.000 0.471 375 R N 0.058 120.562 120.500 0.007 0.000 2.748 375 R HA 0.460 4.807 4.340 0.012 0.000 0.395 375 R C -0.181 176.134 176.300 0.025 0.000 1.128 375 R CA -0.294 55.788 56.100 -0.030 0.000 1.042 375 R CB 0.835 31.049 30.300 -0.145 0.000 1.392 375 R HN 0.172 nan 8.270 nan 0.000 0.582 376 A N 1.056 123.886 122.820 0.017 0.000 2.327 376 A HA 0.254 4.581 4.320 0.012 0.000 0.255 376 A C 0.074 177.710 177.584 0.087 0.000 1.099 376 A CA -0.371 51.673 52.037 0.011 0.000 0.801 376 A CB 0.307 19.299 19.000 -0.013 0.000 1.062 376 A HN 0.440 nan 8.150 nan 0.000 0.496 377 R N 0.262 120.787 120.500 0.043 0.000 2.543 377 R HA 0.339 4.686 4.340 0.012 0.000 0.277 377 R C -0.078 176.263 176.300 0.069 0.000 1.074 377 R CA -0.351 55.792 56.100 0.071 0.000 1.076 377 R CB 0.097 30.399 30.300 0.002 0.000 0.993 377 R HN 0.737 nan 8.270 nan 0.000 0.459 378 L N 5.171 126.465 121.223 0.118 0.000 2.416 378 L HA 0.382 4.730 4.340 0.012 0.000 0.272 378 L C -1.839 174.898 176.870 -0.222 0.000 1.161 378 L CA -1.159 53.669 54.840 -0.020 0.000 0.845 378 L CB 1.227 43.340 42.059 0.090 0.000 1.119 378 L HN 0.627 nan 8.230 nan 0.000 0.464 379 P HA 0.072 nan 4.420 nan 0.000 0.251 379 P C 0.023 177.183 177.300 -0.232 0.000 1.223 379 P CA 0.219 63.218 63.100 -0.169 0.000 0.796 379 P CB 0.569 32.220 31.700 -0.082 0.000 1.068 380 S N -1.056 114.413 115.700 -0.386 0.000 2.552 380 S HA 0.510 4.987 4.470 0.012 0.000 0.272 380 S C -1.516 172.753 174.600 -0.551 0.000 1.150 380 S CA -0.521 57.488 58.200 -0.319 0.000 0.849 380 S CB 0.193 63.326 63.200 -0.111 0.000 1.113 380 S HN -0.188 nan 8.310 nan 0.000 0.458 381 F N 2.304 122.150 119.950 -0.172 0.000 2.855 381 F HA 0.411 4.955 4.527 0.028 0.000 0.317 381 F C 1.090 176.875 175.800 -0.024 0.000 1.169 381 F CA -0.360 57.428 58.000 -0.353 0.000 1.299 381 F CB 0.803 39.475 39.000 -0.546 0.000 0.962 381 F HN 0.509 nan 8.300 nan 0.000 0.506 382 S N 0.530 116.314 115.700 0.139 0.000 2.533 382 S HA 0.084 4.561 4.470 0.012 0.000 0.282 382 S C 1.340 175.930 174.600 -0.018 0.000 1.304 382 S CA 0.272 58.517 58.200 0.076 0.000 1.063 382 S CB 0.416 63.643 63.200 0.045 0.000 0.881 382 S HN 0.484 nan 8.310 nan 0.000 0.493 383 T N 0.619 115.020 114.554 -0.255 0.000 3.145 383 T HA 0.129 4.486 4.350 0.012 0.000 0.255 383 T C 0.981 175.317 174.700 -0.606 0.000 1.039 383 T CA 0.291 61.828 62.100 -0.939 0.000 0.928 383 T CB -0.378 68.016 68.868 -0.789 0.000 1.029 383 T HN 0.671 nan 8.240 nan 0.000 0.554 384 T N -0.322 114.100 114.554 -0.220 0.000 3.174 384 T HA 0.230 4.587 4.350 0.012 0.000 0.269 384 T C 0.760 175.479 174.700 0.031 0.000 1.017 384 T CA -0.226 61.833 62.100 -0.070 0.000 0.899 384 T CB -0.399 68.448 68.868 -0.035 0.000 1.077 384 T HN 0.513 nan 8.240 nan 0.000 0.552 385 T N -0.478 114.125 114.554 0.083 0.000 2.898 385 T HA 0.217 4.574 4.350 0.012 0.000 0.301 385 T C 1.444 176.263 174.700 0.198 0.000 1.049 385 T CA -0.202 62.013 62.100 0.191 0.000 1.095 385 T CB 1.048 70.075 68.868 0.265 0.000 0.976 385 T HN 0.076 nan 8.240 nan 0.000 0.539 386 T N 2.053 116.736 114.554 0.216 0.000 2.720 386 T HA -0.100 4.257 4.350 0.012 0.000 0.268 386 T C 2.401 177.193 174.700 0.153 0.000 1.037 386 T CA 1.445 63.647 62.100 0.169 0.000 1.144 386 T CB -0.792 68.173 68.868 0.162 0.000 0.864 386 T HN 0.836 nan 8.240 nan 0.000 0.444 387 A N 0.419 123.335 122.820 0.160 0.000 1.933 387 A HA -0.115 4.213 4.320 0.012 0.000 0.218 387 A C 2.097 179.693 177.584 0.020 0.000 1.175 387 A CA 1.518 53.547 52.037 -0.014 0.000 0.628 387 A CB -0.999 17.790 19.000 -0.352 0.000 0.814 387 A HN 0.588 nan 8.150 nan 0.000 0.444 388 Y N 0.498 120.771 120.300 -0.046 0.000 2.200 388 Y HA -0.212 4.341 4.550 0.006 0.000 0.290 388 Y C 2.542 178.417 175.900 -0.042 0.000 1.137 388 Y CA 2.227 60.299 58.100 -0.046 0.000 1.163 388 Y CB -0.289 38.158 38.460 -0.022 0.000 0.988 388 Y HN 0.445 nan 8.280 nan 0.000 0.518 389 Q N -1.044 118.890 119.800 0.222 0.000 2.119 389 Q HA -0.158 4.189 4.340 0.012 0.000 0.201 389 Q C 2.317 178.330 176.000 0.023 0.000 0.972 389 Q CA 1.735 57.612 55.803 0.123 0.000 0.847 389 Q CB -0.252 28.550 28.738 0.108 0.000 0.903 389 Q HN 0.364 nan 8.270 nan 0.000 0.433 390 V N 1.132 121.050 119.914 0.006 0.000 2.295 390 V HA -0.276 3.851 4.120 0.012 0.000 0.246 390 V C 2.130 178.181 176.094 -0.071 0.000 1.049 390 V CA 1.701 63.982 62.300 -0.032 0.000 1.024 390 V CB -0.442 31.364 31.823 -0.028 0.000 0.648 390 V HN 0.340 nan 8.190 nan 0.000 0.447 391 I N -0.328 120.177 120.570 -0.107 0.000 2.226 391 I HA -0.320 3.857 4.170 0.012 0.000 0.245 391 I C 2.650 178.667 176.117 -0.167 0.000 1.100 391 I CA 1.916 63.127 61.300 -0.149 0.000 1.374 391 I CB -0.465 37.410 38.000 -0.208 0.000 1.057 391 I HN 0.378 nan 8.210 nan 0.000 0.413 392 Q N 1.370 121.056 119.800 -0.192 0.000 2.135 392 Q HA -0.256 4.092 4.340 0.012 0.000 0.204 392 Q C 2.089 178.038 176.000 -0.084 0.000 0.981 392 Q CA 1.735 57.449 55.803 -0.148 0.000 0.856 392 Q CB 0.093 28.783 28.738 -0.079 0.000 0.902 392 Q HN 0.447 nan 8.270 nan 0.000 0.425 393 K N -0.463 119.898 120.400 -0.064 0.000 2.167 393 K HA 0.009 4.337 4.320 0.012 0.000 0.203 393 K C 1.881 178.441 176.600 -0.066 0.000 1.052 393 K CA 0.731 56.986 56.287 -0.053 0.000 0.956 393 K CB 0.266 32.741 32.500 -0.042 0.000 0.735 393 K HN 0.238 nan 8.250 nan 0.000 0.451 394 L N -0.595 120.581 121.223 -0.078 0.000 2.470 394 L HA 0.157 4.505 4.340 0.012 0.000 0.219 394 L C 2.339 179.156 176.870 -0.089 0.000 1.071 394 L CA 0.201 54.992 54.840 -0.082 0.000 0.850 394 L CB -0.223 41.787 42.059 -0.081 0.000 1.040 394 L HN 0.073 nan 8.230 nan 0.000 0.475 395 A N 1.407 124.169 122.820 -0.096 0.000 1.908 395 A HA -0.128 4.199 4.320 0.012 0.000 0.218 395 A C -0.196 177.328 177.584 -0.101 0.000 1.181 395 A CA 1.732 53.710 52.037 -0.100 0.000 0.627 395 A CB -1.728 17.207 19.000 -0.108 0.000 0.818 395 A HN 0.261 nan 8.150 nan 0.000 0.445 396 P HA -0.082 nan 4.420 nan 0.000 0.222 396 P C 1.053 178.298 177.300 -0.093 0.000 1.147 396 P CA 0.498 63.545 63.100 -0.088 0.000 0.790 396 P CB -0.040 31.617 31.700 -0.073 0.000 0.780 397 L N -0.721 120.447 121.223 -0.091 0.000 2.265 397 L HA -0.098 4.249 4.340 0.012 0.000 0.215 397 L C 2.222 179.019 176.870 -0.122 0.000 1.117 397 L CA 1.620 56.405 54.840 -0.092 0.000 0.782 397 L CB -0.986 41.024 42.059 -0.082 0.000 0.914 397 L HN -0.044 nan 8.230 nan 0.000 0.441 398 R N -1.022 119.392 120.500 -0.143 0.000 2.193 398 R HA -0.044 4.304 4.340 0.012 0.000 0.213 398 R C 1.807 177.976 176.300 -0.219 0.000 1.055 398 R CA 0.416 56.398 56.100 -0.197 0.000 0.995 398 R CB -0.021 30.160 30.300 -0.197 0.000 0.893 398 R HN 0.250 nan 8.270 nan 0.000 0.459 399 K N 0.229 120.529 120.400 -0.167 0.000 2.128 399 K HA 0.021 4.349 4.320 0.012 0.000 0.202 399 K C 2.156 178.679 176.600 -0.128 0.000 1.050 399 K CA 1.445 57.640 56.287 -0.152 0.000 0.966 399 K CB 0.058 32.485 32.500 -0.122 0.000 0.759 399 K HN 0.137 nan 8.250 nan 0.000 0.454 400 S N 0.032 115.667 115.700 -0.108 0.000 2.439 400 S HA -0.008 4.470 4.470 0.012 0.000 0.224 400 S C 0.888 175.438 174.600 -0.083 0.000 1.029 400 S CA -0.029 58.120 58.200 -0.085 0.000 0.946 400 S CB -0.246 62.913 63.200 -0.069 0.000 0.797 400 S HN 0.230 nan 8.310 nan 0.000 0.504 401 N N 2.822 121.465 118.700 -0.095 0.000 2.501 401 N HA 0.341 5.089 4.740 0.012 0.000 0.245 401 N C -2.084 173.359 175.510 -0.110 0.000 0.974 401 N CA -2.187 50.818 53.050 -0.076 0.000 0.941 401 N CB 1.696 40.149 38.487 -0.055 0.000 1.122 401 N HN 0.051 nan 8.380 nan 0.000 0.507 402 P HA -0.113 nan 4.420 nan 0.000 0.225 402 P C 0.791 178.004 177.300 -0.146 0.000 1.148 402 P CA 0.647 63.652 63.100 -0.159 0.000 0.779 402 P CB 0.281 32.000 31.700 0.031 0.000 0.780 403 A N 0.311 123.154 122.820 0.038 0.000 1.930 403 A HA -0.114 4.213 4.320 0.012 0.000 0.217 403 A C 2.317 179.901 177.584 -0.000 0.000 1.175 403 A CA 1.101 53.206 52.037 0.113 0.000 0.627 403 A CB -1.308 17.774 19.000 0.137 0.000 0.815 403 A HN 0.118 nan 8.150 nan 0.000 0.443 404 I N -0.532 119.994 120.570 -0.073 0.000 2.286 404 I HA -0.206 3.972 4.170 0.012 0.000 0.245 404 I C 2.929 178.910 176.117 -0.227 0.000 1.104 404 I CA 1.051 62.287 61.300 -0.107 0.000 1.397 404 I CB -0.398 37.537 38.000 -0.108 0.000 1.072 404 I HN 0.357 nan 8.210 nan 0.000 0.417 405 A N -0.025 122.551 122.820 -0.407 0.000 1.968 405 A HA -0.162 4.166 4.320 0.012 0.000 0.217 405 A C 1.610 178.733 177.584 -0.767 0.000 1.169 405 A CA 1.605 53.229 52.037 -0.689 0.000 0.638 405 A CB -0.398 17.950 19.000 -1.087 0.000 0.812 405 A HN 0.513 nan 8.150 nan 0.000 0.446 406 Y N -1.393 118.709 120.300 -0.329 0.000 2.499 406 Y HA 0.344 4.902 4.550 0.014 0.000 0.253 406 Y C 1.507 177.348 175.900 -0.098 0.000 1.105 406 Y CA -0.862 57.030 58.100 -0.347 0.000 1.240 406 Y CB -0.465 37.476 38.460 -0.865 0.000 1.289 406 Y HN 0.223 nan 8.280 nan 0.000 0.534 407 G N 1.005 109.872 108.800 0.111 0.000 2.606 407 G HA2 0.345 4.313 3.960 0.012 0.000 0.252 407 G HA3 0.345 4.313 3.960 0.012 0.000 0.252 407 G C 0.263 175.289 174.900 0.210 0.000 1.206 407 G CA -0.127 45.131 45.100 0.263 0.000 0.861 407 G HN 0.218 nan 8.290 nan 0.000 0.561 408 S N -0.538 115.299 115.700 0.228 0.000 2.589 408 S HA 0.451 4.928 4.470 0.012 0.000 0.265 408 S C 0.126 174.839 174.600 0.189 0.000 1.342 408 S CA -0.294 58.015 58.200 0.182 0.000 1.005 408 S CB 1.171 64.467 63.200 0.160 0.000 0.909 408 S HN 0.575 nan 8.310 nan 0.000 0.555 409 T N 1.628 116.291 114.554 0.183 0.000 2.807 409 T HA 0.497 4.854 4.350 0.012 0.000 0.279 409 T C -1.059 173.806 174.700 0.275 0.000 0.993 409 T CA -0.340 61.890 62.100 0.216 0.000 0.970 409 T CB 0.862 69.814 68.868 0.140 0.000 0.950 409 T HN 0.819 nan 8.240 nan 0.000 0.441 410 H N 1.838 121.020 119.070 0.186 0.000 3.018 410 H HA 0.330 4.894 4.556 0.013 0.000 0.334 410 H C -0.616 174.833 175.328 0.203 0.000 0.983 410 H CA -0.809 55.337 56.048 0.163 0.000 1.363 410 H CB 1.182 31.028 29.762 0.140 0.000 1.668 410 H HN 0.528 nan 8.280 nan 0.000 0.513 411 E N 4.219 124.562 120.200 0.238 0.000 2.344 411 E HA 0.073 4.431 4.350 0.012 0.000 0.270 411 E C -0.045 176.550 176.600 -0.009 0.000 1.021 411 E CA -0.100 56.388 56.400 0.147 0.000 0.887 411 E CB 0.532 30.318 29.700 0.143 0.000 0.997 411 E HN 0.691 nan 8.360 nan 0.000 0.429 412 R N 3.261 123.766 120.500 0.008 0.000 2.257 412 R HA 0.130 4.478 4.340 0.012 0.000 0.195 412 R C -0.154 176.259 176.300 0.188 0.000 0.921 412 R CA 0.205 56.307 56.100 0.003 0.000 1.069 412 R CB 0.399 30.694 30.300 -0.009 0.000 1.115 412 R HN 0.580 nan 8.270 nan 0.000 0.571 413 W N 0.176 121.486 121.300 0.017 0.000 3.372 413 W HA 0.623 5.290 4.660 0.012 0.000 0.315 413 W C -1.600 174.916 176.519 -0.004 0.000 1.223 413 W CA -0.618 56.736 57.345 0.015 0.000 1.202 413 W CB 1.306 30.778 29.460 0.020 0.000 1.367 413 W HN -0.154 nan 8.180 nan 0.000 0.531 414 I N 5.582 125.937 120.570 -0.359 0.000 2.908 414 I HA 0.449 4.627 4.170 0.012 0.000 0.300 414 I C -1.250 174.512 176.117 -0.593 0.000 1.385 414 I CA -0.506 60.600 61.300 -0.324 0.000 1.004 414 I CB 1.798 39.582 38.000 -0.359 0.000 1.309 414 I HN 0.739 nan 8.210 nan 0.000 0.449 415 N N 2.711 121.191 118.700 -0.366 0.000 3.439 415 N HA 0.314 5.061 4.740 0.012 0.000 0.313 415 N C -0.651 174.756 175.510 -0.172 0.000 1.598 415 N CA -0.924 51.994 53.050 -0.219 0.000 0.830 415 N CB 1.044 39.471 38.487 -0.100 0.000 1.849 415 N HN 0.566 nan 8.380 nan 0.000 0.598 416 N N -0.713 117.999 118.700 0.020 0.000 2.223 416 N HA -0.086 4.661 4.740 0.012 0.000 0.185 416 N C -0.196 175.292 175.510 -0.037 0.000 1.016 416 N CA 1.167 54.233 53.050 0.027 0.000 0.863 416 N CB -0.020 38.513 38.487 0.075 0.000 0.983 416 N HN 0.403 nan 8.380 nan 0.000 0.429 417 D N -0.318 120.079 120.400 -0.004 0.000 2.433 417 D HA 0.157 4.804 4.640 0.012 0.000 0.211 417 D C -0.521 175.800 176.300 0.035 0.000 1.114 417 D CA 0.245 54.246 54.000 0.001 0.000 0.837 417 D CB 1.089 41.909 40.800 0.032 0.000 0.984 417 D HN -0.077 nan 8.370 nan 0.000 0.505 418 V N 1.568 121.525 119.914 0.071 0.000 2.656 418 V HA 0.481 4.608 4.120 0.012 0.000 0.307 418 V C -0.518 175.664 176.094 0.147 0.000 1.051 418 V CA -0.900 61.496 62.300 0.160 0.000 0.893 418 V CB 3.064 35.072 31.823 0.309 0.000 0.999 418 V HN -0.085 nan 8.190 nan 0.000 0.426 419 I N 4.820 125.498 120.570 0.179 0.000 2.582 419 I HA 0.610 4.787 4.170 0.012 0.000 0.292 419 I C -1.398 174.894 176.117 0.292 0.000 1.066 419 I CA -0.638 60.787 61.300 0.209 0.000 1.053 419 I CB 1.848 39.953 38.000 0.176 0.000 1.241 419 I HN 0.557 nan 8.210 nan 0.000 0.421 420 I N 8.282 129.041 120.570 0.314 0.000 2.439 420 I HA 0.324 4.502 4.170 0.012 0.000 0.285 420 I C -1.269 174.999 176.117 0.252 0.000 1.021 420 I CA -0.651 60.796 61.300 0.245 0.000 1.091 420 I CB 1.283 39.446 38.000 0.271 0.000 1.242 420 I HN 0.456 nan 8.210 nan 0.000 0.439 421 Y N 3.291 123.684 120.300 0.155 0.000 2.562 421 Y HA 0.767 5.324 4.550 0.011 0.000 0.343 421 Y C -0.619 175.344 175.900 0.104 0.000 1.025 421 Y CA -1.343 56.828 58.100 0.120 0.000 1.082 421 Y CB 1.089 39.647 38.460 0.163 0.000 1.264 421 Y HN 0.488 nan 8.280 nan 0.000 0.478 422 E N 2.046 122.385 120.200 0.232 0.000 2.238 422 E HA 0.497 4.854 4.350 0.012 0.000 0.267 422 E C -1.205 175.549 176.600 0.257 0.000 0.887 422 E CA -1.169 55.327 56.400 0.161 0.000 0.769 422 E CB 1.154 30.904 29.700 0.082 0.000 1.187 422 E HN 0.644 nan 8.360 nan 0.000 0.416 423 R N 3.260 123.887 120.500 0.210 0.000 2.445 423 R HA 0.439 4.786 4.340 0.012 0.000 0.308 423 R C -0.761 175.651 176.300 0.188 0.000 0.961 423 R CA -0.652 55.572 56.100 0.207 0.000 0.862 423 R CB 1.513 31.913 30.300 0.166 0.000 1.144 423 R HN 0.526 nan 8.270 nan 0.000 0.447 424 K N 2.369 122.897 120.400 0.214 0.000 2.513 424 K HA 0.452 4.780 4.320 0.012 0.000 0.251 424 K C -1.834 174.939 176.600 0.288 0.000 0.939 424 K CA -0.583 55.834 56.287 0.216 0.000 0.793 424 K CB 1.440 34.052 32.500 0.188 0.000 1.241 424 K HN 0.405 nan 8.250 nan 0.000 0.431 425 F N 4.283 124.289 119.950 0.094 0.000 2.831 425 F HA 0.423 4.958 4.527 0.013 0.000 0.346 425 F C 0.322 176.161 175.800 0.065 0.000 1.224 425 F CA 0.714 58.767 58.000 0.089 0.000 1.048 425 F CB 1.306 40.377 39.000 0.118 0.000 1.339 425 F HN 0.864 nan 8.300 nan 0.000 0.514 426 G N 5.328 113.960 108.800 -0.280 0.000 2.591 426 G HA2 -0.373 3.594 3.960 0.012 0.000 0.298 426 G HA3 -0.373 3.594 3.960 0.012 0.000 0.298 426 G C 0.579 175.473 174.900 -0.010 0.000 1.195 426 G CA 0.498 45.486 45.100 -0.187 0.000 0.989 426 G HN 0.636 nan 8.290 nan 0.000 0.551 427 N N 2.384 121.110 118.700 0.044 0.000 2.235 427 N HA 0.090 4.837 4.740 0.012 0.000 0.209 427 N C 0.076 175.704 175.510 0.198 0.000 1.122 427 N CA -0.013 53.112 53.050 0.125 0.000 0.845 427 N CB 0.000 38.573 38.487 0.144 0.000 1.004 427 N HN 0.464 nan 8.380 nan 0.000 0.499 428 N N 0.867 119.661 118.700 0.157 0.000 2.518 428 N HA 0.259 5.007 4.740 0.012 0.000 0.283 428 N C -0.489 175.130 175.510 0.183 0.000 1.119 428 N CA 0.094 53.235 53.050 0.152 0.000 0.983 428 N CB 2.295 40.870 38.487 0.146 0.000 1.139 428 N HN -0.229 nan 8.380 nan 0.000 0.465 429 V N 0.326 120.346 119.914 0.176 0.000 2.971 429 V HA 0.743 4.871 4.120 0.012 0.000 0.309 429 V C -0.736 175.421 176.094 0.105 0.000 1.130 429 V CA -0.901 61.488 62.300 0.149 0.000 0.964 429 V CB 1.925 33.834 31.823 0.144 0.000 1.029 429 V HN 0.808 nan 8.190 nan 0.000 0.427 430 A N 2.933 125.801 122.820 0.079 0.000 2.449 430 A HA 0.943 5.271 4.320 0.012 0.000 0.302 430 A C -1.465 176.132 177.584 0.023 0.000 1.048 430 A CA -0.587 51.474 52.037 0.040 0.000 0.708 430 A CB 2.076 21.088 19.000 0.020 0.000 1.274 430 A HN 0.771 nan 8.150 nan 0.000 0.410 431 V N 2.030 121.948 119.914 0.008 0.000 2.588 431 V HA 0.605 4.732 4.120 0.012 0.000 0.304 431 V C -0.684 175.326 176.094 -0.141 0.000 1.042 431 V CA -0.522 61.783 62.300 0.008 0.000 0.877 431 V CB 1.798 33.726 31.823 0.176 0.000 0.996 431 V HN 0.740 nan 8.190 nan 0.000 0.425 432 V N 3.244 122.922 119.914 -0.394 0.000 2.588 432 V HA 0.868 4.995 4.120 0.012 0.000 0.304 432 V C 0.075 175.938 176.094 -0.384 0.000 1.042 432 V CA -0.564 61.407 62.300 -0.548 0.000 0.877 432 V CB 1.851 33.161 31.823 -0.855 0.000 0.996 432 V HN 1.008 nan 8.190 nan 0.000 0.425 433 A N 6.127 128.790 122.820 -0.261 0.000 2.318 433 A HA 0.936 5.264 4.320 0.012 0.000 0.317 433 A C -0.882 176.706 177.584 0.007 0.000 1.159 433 A CA -0.472 51.559 52.037 -0.011 0.000 0.799 433 A CB 0.782 19.887 19.000 0.175 0.000 1.194 433 A HN 0.772 nan 8.150 nan 0.000 0.479 434 I N 2.297 122.934 120.570 0.111 0.000 2.499 434 I HA 0.289 4.467 4.170 0.012 0.000 0.288 434 I C -0.710 175.500 176.117 0.155 0.000 1.048 434 I CA -0.731 60.653 61.300 0.141 0.000 1.062 434 I CB 2.343 40.485 38.000 0.238 0.000 1.238 434 I HN 0.655 nan 8.210 nan 0.000 0.426 435 N N 5.445 124.223 118.700 0.130 0.000 2.558 435 N HA 0.254 5.001 4.740 0.012 0.000 0.242 435 N C 0.696 176.284 175.510 0.129 0.000 0.979 435 N CA -0.785 52.335 53.050 0.116 0.000 0.931 435 N CB 0.924 39.464 38.487 0.088 0.000 1.122 435 N HN 0.606 nan 8.380 nan 0.000 0.508 436 R N 2.007 122.587 120.500 0.134 0.000 2.307 436 R HA 0.085 4.433 4.340 0.012 0.000 0.199 436 R C 0.057 176.417 176.300 0.100 0.000 1.000 436 R CA 0.012 56.203 56.100 0.152 0.000 1.023 436 R CB -0.112 30.256 30.300 0.114 0.000 0.908 436 R HN 0.283 nan 8.270 nan 0.000 0.473 437 N N 1.288 120.032 118.700 0.074 0.000 2.442 437 N HA 0.017 4.764 4.740 0.012 0.000 0.265 437 N C 0.297 175.844 175.510 0.063 0.000 1.138 437 N CA -0.053 53.032 53.050 0.059 0.000 0.956 437 N CB 0.973 39.489 38.487 0.050 0.000 1.067 437 N HN 0.136 nan 8.380 nan 0.000 0.474 438 M N 2.936 122.572 119.600 0.059 0.000 2.561 438 M HA 0.061 4.548 4.480 0.012 0.000 0.238 438 M C 0.245 176.572 176.300 0.045 0.000 1.131 438 M CA 0.536 55.870 55.300 0.058 0.000 1.046 438 M CB -0.860 31.776 32.600 0.061 0.000 1.532 438 M HN 0.536 nan 8.290 nan 0.000 0.497 439 N N -0.860 117.864 118.700 0.040 0.000 2.360 439 N HA 0.046 4.794 4.740 0.012 0.000 0.211 439 N C -0.343 175.187 175.510 0.032 0.000 1.147 439 N CA 0.186 53.256 53.050 0.033 0.000 0.866 439 N CB 0.900 39.404 38.487 0.028 0.000 1.206 439 N HN 0.013 nan 8.380 nan 0.000 0.478 440 T N 3.494 118.069 114.554 0.035 0.000 2.758 440 T HA 0.339 4.696 4.350 0.012 0.000 0.285 440 T C -2.667 172.054 174.700 0.035 0.000 0.981 440 T CA -1.412 60.708 62.100 0.033 0.000 0.965 440 T CB 2.041 70.930 68.868 0.034 0.000 0.927 440 T HN -0.036 nan 8.240 nan 0.000 0.448 441 P HA 0.423 nan 4.420 nan 0.000 0.272 441 P C -1.273 176.033 177.300 0.010 0.000 1.240 441 P CA -0.543 62.571 63.100 0.022 0.000 0.791 441 P CB 0.676 32.387 31.700 0.020 0.000 0.978 442 A N 1.283 124.091 122.820 -0.021 0.000 2.356 442 A HA 0.532 4.860 4.320 0.012 0.000 0.310 442 A C -0.296 177.186 177.584 -0.170 0.000 1.075 442 A CA -0.533 51.473 52.037 -0.052 0.000 0.746 442 A CB 0.842 19.820 19.000 -0.037 0.000 1.221 442 A HN 0.382 nan 8.150 nan 0.000 0.443 443 S N 2.779 118.384 115.700 -0.158 0.000 2.411 443 S HA 0.410 4.887 4.470 0.012 0.000 0.294 443 S C -0.112 174.236 174.600 -0.420 0.000 1.115 443 S CA -0.389 57.668 58.200 -0.238 0.000 1.071 443 S CB 0.100 63.238 63.200 -0.104 0.000 0.967 443 S HN 0.491 nan 8.310 nan 0.000 0.488 444 I N 4.620 124.725 120.570 -0.775 0.000 2.297 444 I HA 0.291 4.469 4.170 0.012 0.000 0.291 444 I C 0.729 176.443 176.117 -0.672 0.000 1.033 444 I CA -0.328 60.291 61.300 -1.135 0.000 1.253 444 I CB 0.160 37.120 38.000 -1.734 0.000 1.396 444 I HN 0.573 nan 8.210 nan 0.000 0.476 445 T N 0.692 115.040 114.554 -0.343 0.000 2.861 445 T HA 0.677 5.035 4.350 0.012 0.000 0.287 445 T C 0.643 175.392 174.700 0.081 0.000 1.003 445 T CA -0.189 61.862 62.100 -0.083 0.000 0.977 445 T CB 2.030 70.907 68.868 0.015 0.000 0.996 445 T HN 1.003 nan 8.240 nan 0.000 0.448 446 G N 1.032 109.879 108.800 0.078 0.000 2.141 446 G HA2 -0.178 3.790 3.960 0.012 0.000 0.242 446 G HA3 -0.178 3.790 3.960 0.012 0.000 0.242 446 G C -0.164 174.855 174.900 0.198 0.000 0.982 446 G CA -0.076 45.119 45.100 0.158 0.000 0.662 446 G HN 1.110 nan 8.290 nan 0.000 0.527 447 L N 1.460 122.746 121.223 0.104 0.000 2.418 447 L HA 0.648 4.995 4.340 0.012 0.000 0.274 447 L C 0.236 177.159 176.870 0.090 0.000 1.135 447 L CA -0.386 54.527 54.840 0.120 0.000 0.870 447 L CB 1.338 43.419 42.059 0.037 0.000 1.154 447 L HN 0.095 nan 8.230 nan 0.000 0.462 448 V N 4.851 124.824 119.914 0.097 0.000 2.555 448 V HA 0.737 4.864 4.120 0.012 0.000 0.302 448 V C 0.280 176.397 176.094 0.037 0.000 1.038 448 V CA -0.026 62.310 62.300 0.059 0.000 0.887 448 V CB 1.800 33.667 31.823 0.074 0.000 0.991 448 V HN 0.991 nan 8.190 nan 0.000 0.434 449 T N 0.334 114.893 114.554 0.008 0.000 2.831 449 T HA 0.380 4.738 4.350 0.012 0.000 0.287 449 T C 0.380 175.081 174.700 0.002 0.000 1.070 449 T CA -0.474 61.622 62.100 -0.007 0.000 1.010 449 T CB 1.899 70.731 68.868 -0.058 0.000 1.264 449 T HN 0.313 nan 8.240 nan 0.000 0.532 450 S N 0.154 115.861 115.700 0.011 0.000 2.634 450 S HA 0.309 4.787 4.470 0.012 0.000 0.221 450 S C 0.524 175.097 174.600 -0.044 0.000 0.952 450 S CA -0.490 57.719 58.200 0.016 0.000 0.930 450 S CB -0.740 62.499 63.200 0.066 0.000 0.780 450 S HN 0.455 nan 8.310 nan 0.000 0.498 451 L N 2.728 123.882 121.223 -0.115 0.000 2.416 451 L HA 0.264 4.611 4.340 0.012 0.000 0.272 451 L C -2.235 174.540 176.870 -0.159 0.000 1.161 451 L CA -2.066 52.646 54.840 -0.215 0.000 0.845 451 L CB -0.033 41.747 42.059 -0.465 0.000 1.119 451 L HN -0.055 nan 8.230 nan 0.000 0.464 452 P HA -0.037 nan 4.420 nan 0.000 0.267 452 P C -0.497 176.790 177.300 -0.021 0.000 1.201 452 P CA -0.246 62.740 63.100 -0.189 0.000 0.775 452 P CB 0.360 31.810 31.700 -0.415 0.000 0.854 453 R N 1.348 121.826 120.500 -0.036 0.000 2.583 453 R HA 0.362 4.709 4.340 0.012 0.000 0.274 453 R C 0.313 176.588 176.300 -0.042 0.000 0.998 453 R CA 1.135 57.225 56.100 -0.017 0.000 1.081 453 R CB -0.706 29.573 30.300 -0.035 0.000 0.940 453 R HN 0.795 nan 8.270 nan 0.000 0.413 454 G N 1.284 110.044 108.800 -0.068 0.000 2.343 454 G HA2 0.062 4.030 3.960 0.012 0.000 0.289 454 G HA3 0.062 4.030 3.960 0.012 0.000 0.289 454 G C -1.674 173.027 174.900 -0.332 0.000 1.295 454 G CA -0.757 44.202 45.100 -0.235 0.000 0.869 454 G HN 0.545 nan 8.290 nan 0.000 0.522 455 S N -0.678 114.737 115.700 -0.474 0.000 2.482 455 S HA 0.765 5.243 4.470 0.012 0.000 0.303 455 S C -1.563 172.687 174.600 -0.583 0.000 1.091 455 S CA -0.300 57.673 58.200 -0.378 0.000 1.057 455 S CB 1.127 64.202 63.200 -0.209 0.000 1.031 455 S HN 0.457 nan 8.310 nan 0.000 0.485 456 Y N 1.647 121.879 120.300 -0.114 0.000 2.331 456 Y HA 0.343 4.900 4.550 0.012 0.000 0.334 456 Y C 0.616 176.576 175.900 0.100 0.000 0.960 456 Y CA -0.796 57.300 58.100 -0.007 0.000 1.130 456 Y CB 0.999 39.429 38.460 -0.050 0.000 1.164 456 Y HN 0.610 nan 8.280 nan 0.000 0.458 457 N N 2.020 120.869 118.700 0.248 0.000 2.518 457 N HA -0.026 4.722 4.740 0.012 0.000 0.266 457 N C -0.885 174.827 175.510 0.337 0.000 1.196 457 N CA -0.447 52.739 53.050 0.226 0.000 0.947 457 N CB 0.589 39.147 38.487 0.118 0.000 1.098 457 N HN 0.622 nan 8.380 nan 0.000 0.450 458 D N 1.449 121.995 120.400 0.244 0.000 2.434 458 D HA -0.055 4.592 4.640 0.012 0.000 0.252 458 D C 1.247 177.530 176.300 -0.029 0.000 1.185 458 D CA -0.311 53.684 54.000 -0.009 0.000 0.886 458 D CB 0.951 41.727 40.800 -0.041 0.000 1.148 458 D HN 0.328 nan 8.370 nan 0.000 0.483 459 V N 2.755 122.620 119.914 -0.081 0.000 2.970 459 V HA -0.072 4.055 4.120 0.012 0.000 0.260 459 V C 1.824 177.883 176.094 -0.058 0.000 1.100 459 V CA 0.992 63.267 62.300 -0.043 0.000 1.122 459 V CB -0.721 31.075 31.823 -0.046 0.000 0.721 459 V HN 0.587 nan 8.190 nan 0.000 0.483 460 L N 1.496 122.664 121.223 -0.092 0.000 2.610 460 L HA 0.365 4.713 4.340 0.012 0.000 0.232 460 L C 1.970 178.819 176.870 -0.035 0.000 1.149 460 L CA 0.745 55.545 54.840 -0.068 0.000 0.872 460 L CB -0.856 41.148 42.059 -0.092 0.000 0.992 460 L HN 0.622 nan 8.230 nan 0.000 0.447 461 G N 0.106 108.893 108.800 -0.022 0.000 2.225 461 G HA2 -0.279 3.689 3.960 0.012 0.000 0.267 461 G HA3 -0.279 3.689 3.960 0.012 0.000 0.267 461 G C 0.999 175.901 174.900 0.004 0.000 1.024 461 G CA 0.378 45.478 45.100 0.000 0.000 0.784 461 G HN 0.684 nan 8.290 nan 0.000 0.507 462 G N -0.795 108.003 108.800 -0.004 0.000 2.162 462 G HA2 -0.295 3.672 3.960 0.012 0.000 0.260 462 G HA3 -0.295 3.672 3.960 0.012 0.000 0.260 462 G C 1.302 176.206 174.900 0.006 0.000 0.976 462 G CA 1.131 46.235 45.100 0.006 0.000 0.655 462 G HN 1.949 nan 8.290 nan 0.000 0.533 463 I N -2.289 118.282 120.570 0.001 0.000 2.493 463 I HA 0.241 4.418 4.170 0.012 0.000 0.254 463 I C 1.650 177.774 176.117 0.012 0.000 1.160 463 I CA 1.043 62.349 61.300 0.011 0.000 1.445 463 I CB -0.169 37.840 38.000 0.016 0.000 1.086 463 I HN 0.177 nan 8.210 nan 0.000 0.433 464 L N 2.525 123.747 121.223 -0.002 0.000 3.034 464 L HA 0.323 4.671 4.340 0.012 0.000 0.245 464 L C -0.138 176.737 176.870 0.009 0.000 1.295 464 L CA -0.240 54.603 54.840 0.004 0.000 1.068 464 L CB -0.659 41.393 42.059 -0.011 0.000 1.426 464 L HN 0.291 nan 8.230 nan 0.000 0.531 465 N N 0.321 119.031 118.700 0.017 0.000 2.747 465 N HA -0.141 4.606 4.740 0.012 0.000 0.249 465 N C 0.510 176.042 175.510 0.037 0.000 1.107 465 N CA 0.965 54.033 53.050 0.030 0.000 0.707 465 N CB -1.157 37.354 38.487 0.040 0.000 1.054 465 N HN 0.598 nan 8.380 nan 0.000 0.555 466 G N -0.083 108.725 108.800 0.013 0.000 2.588 466 G HA2 0.527 4.495 3.960 0.012 0.000 0.281 466 G HA3 0.527 4.495 3.960 0.012 0.000 0.281 466 G C 0.381 175.326 174.900 0.075 0.000 1.236 466 G CA 0.021 45.129 45.100 0.013 0.000 0.969 466 G HN 0.521 nan 8.290 nan 0.000 0.504 467 N N -2.484 116.308 118.700 0.154 0.000 2.774 467 N HA 0.463 5.210 4.740 0.012 0.000 0.264 467 N C -0.899 174.774 175.510 0.271 0.000 1.415 467 N CA -0.774 52.376 53.050 0.166 0.000 0.815 467 N CB 1.149 39.722 38.487 0.143 0.000 1.514 467 N HN 0.327 nan 8.380 nan 0.000 0.523 468 T N 0.728 115.355 114.554 0.122 0.000 2.884 468 T HA 0.323 4.681 4.350 0.012 0.000 0.298 468 T C -0.525 174.040 174.700 -0.226 0.000 0.998 468 T CA -0.180 61.956 62.100 0.059 0.000 1.124 468 T CB 0.172 69.044 68.868 0.006 0.000 0.931 468 T HN 0.417 nan 8.240 nan 0.000 0.531 469 L N 3.685 124.600 121.223 -0.513 0.000 2.296 469 L HA 0.455 4.802 4.340 0.012 0.000 0.286 469 L C -0.001 176.635 176.870 -0.390 0.000 1.023 469 L CA -0.005 54.317 54.840 -0.863 0.000 0.812 469 L CB 1.486 42.519 42.059 -1.709 0.000 1.223 469 L HN 0.586 nan 8.230 nan 0.000 0.421 470 T N 4.515 118.890 114.554 -0.298 0.000 2.749 470 T HA 0.546 4.904 4.350 0.012 0.000 0.287 470 T C -0.481 174.148 174.700 -0.118 0.000 0.970 470 T CA -0.337 61.672 62.100 -0.153 0.000 0.980 470 T CB 1.063 69.862 68.868 -0.115 0.000 0.924 470 T HN 0.312 nan 8.240 nan 0.000 0.456 471 V N 3.129 123.020 119.914 -0.039 0.000 2.513 471 V HA 0.772 4.899 4.120 0.012 0.000 0.299 471 V C 0.833 176.917 176.094 -0.017 0.000 1.035 471 V CA -0.462 61.825 62.300 -0.021 0.000 0.889 471 V CB 1.777 33.630 31.823 0.051 0.000 0.988 471 V HN 1.001 nan 8.190 nan 0.000 0.440 472 G N 2.180 110.966 108.800 -0.023 0.000 2.940 472 G HA2 0.677 4.644 3.960 0.012 0.000 0.164 472 G HA3 0.677 4.644 3.960 0.012 0.000 0.164 472 G C -0.041 174.849 174.900 -0.016 0.000 1.326 472 G CA -0.185 44.902 45.100 -0.020 0.000 1.020 472 G HN 1.027 nan 8.290 nan 0.000 0.586 473 A N -1.444 121.368 122.820 -0.013 0.000 2.477 473 A HA 0.505 4.832 4.320 0.012 0.000 0.246 473 A C 1.470 179.051 177.584 -0.005 0.000 1.078 473 A CA 1.140 53.171 52.037 -0.010 0.000 0.770 473 A CB -0.472 18.524 19.000 -0.006 0.000 1.011 473 A HN 2.497 nan 8.150 nan 0.000 0.494 474 G N 0.852 109.649 108.800 -0.006 0.000 2.168 474 G HA2 0.133 4.100 3.960 0.012 0.000 0.257 474 G HA3 0.133 4.100 3.960 0.012 0.000 0.257 474 G C 1.627 176.528 174.900 0.001 0.000 0.997 474 G CA 1.072 46.173 45.100 0.001 0.000 0.708 474 G HN 2.811 nan 8.290 nan 0.000 0.520 475 G N -1.640 107.153 108.800 -0.011 0.000 2.184 475 G HA2 0.148 4.115 3.960 0.012 0.000 0.264 475 G HA3 0.148 4.115 3.960 0.012 0.000 0.264 475 G C 0.791 175.681 174.900 -0.016 0.000 0.975 475 G CA 1.248 46.335 45.100 -0.020 0.000 0.642 475 G HN 2.342 nan 8.290 nan 0.000 0.536 476 A N 0.090 122.908 122.820 -0.004 0.000 2.409 476 A HA 0.822 5.149 4.320 0.012 0.000 0.267 476 A C 0.814 178.390 177.584 -0.012 0.000 1.127 476 A CA 0.979 53.019 52.037 0.005 0.000 0.795 476 A CB 0.559 19.568 19.000 0.015 0.000 1.061 476 A HN 2.026 nan 8.150 nan 0.000 0.502 477 A N 2.830 125.642 122.820 -0.014 0.000 2.302 477 A HA 0.620 4.947 4.320 0.012 0.000 0.285 477 A C 0.754 178.342 177.584 0.006 0.000 1.105 477 A CA -0.358 51.655 52.037 -0.039 0.000 0.816 477 A CB 0.144 19.106 19.000 -0.064 0.000 1.067 477 A HN 0.950 nan 8.150 nan 0.000 0.489 478 S N 1.535 117.230 115.700 -0.008 0.000 2.579 478 S HA 0.105 4.583 4.470 0.012 0.000 0.275 478 S C 0.323 174.988 174.600 0.109 0.000 1.345 478 S CA -0.519 57.696 58.200 0.025 0.000 1.031 478 S CB 0.042 63.240 63.200 -0.003 0.000 0.892 478 S HN 0.718 nan 8.310 nan 0.000 0.529 479 N N 1.788 120.530 118.700 0.070 0.000 2.454 479 N HA 0.404 5.151 4.740 0.012 0.000 0.254 479 N C -0.480 175.120 175.510 0.149 0.000 1.228 479 N CA 0.265 53.341 53.050 0.043 0.000 0.900 479 N CB -0.267 38.212 38.487 -0.013 0.000 1.089 479 N HN 0.568 nan 8.380 nan 0.000 0.449 480 F N -2.605 117.281 119.950 -0.107 0.000 2.686 480 F HA 0.560 5.093 4.527 0.011 0.000 0.311 480 F C -0.590 175.160 175.800 -0.082 0.000 1.128 480 F CA -1.089 56.862 58.000 -0.083 0.000 0.946 480 F CB 0.873 39.822 39.000 -0.085 0.000 1.336 480 F HN 0.060 nan 8.300 nan 0.000 0.457 481 T N 3.128 117.729 114.554 0.079 0.000 2.767 481 T HA 0.522 4.879 4.350 0.012 0.000 0.284 481 T C -1.160 173.616 174.700 0.128 0.000 0.973 481 T CA -0.322 61.768 62.100 -0.018 0.000 0.996 481 T CB 1.138 70.018 68.868 0.019 0.000 0.927 481 T HN 0.671 nan 8.240 nan 0.000 0.456 482 L N 4.626 125.859 121.223 0.017 0.000 2.257 482 L HA 0.681 5.029 4.340 0.012 0.000 0.290 482 L C 0.527 177.442 176.870 0.075 0.000 1.044 482 L CA -0.536 54.381 54.840 0.128 0.000 0.810 482 L CB -0.159 41.940 42.059 0.066 0.000 1.193 482 L HN 0.777 nan 8.230 nan 0.000 0.425 483 A N 6.955 129.833 122.820 0.097 0.000 2.536 483 A HA 0.345 4.673 4.320 0.012 0.000 0.234 483 A C -2.234 175.386 177.584 0.059 0.000 1.076 483 A CA -0.659 51.419 52.037 0.069 0.000 0.769 483 A CB -0.963 18.079 19.000 0.069 0.000 1.020 483 A HN 0.699 nan 8.150 nan 0.000 0.508 484 P HA 0.243 nan 4.420 nan 0.000 0.263 484 P C 0.917 178.252 177.300 0.058 0.000 1.195 484 P CA 1.757 64.889 63.100 0.052 0.000 0.762 484 P CB 0.459 32.186 31.700 0.045 0.000 0.799 485 G N 2.340 111.181 108.800 0.069 0.000 2.155 485 G HA2 -0.205 3.763 3.960 0.012 0.000 0.257 485 G HA3 -0.205 3.763 3.960 0.012 0.000 0.257 485 G C 0.637 175.576 174.900 0.065 0.000 0.983 485 G CA -0.115 45.030 45.100 0.075 0.000 0.676 485 G HN 0.886 nan 8.290 nan 0.000 0.528 486 G N -0.462 108.377 108.800 0.065 0.000 2.398 486 G HA2 0.542 4.509 3.960 0.012 0.000 0.246 486 G HA3 0.542 4.509 3.960 0.012 0.000 0.246 486 G C -0.073 174.849 174.900 0.038 0.000 1.289 486 G CA 0.940 46.073 45.100 0.056 0.000 0.869 486 G HN 0.731 nan 8.290 nan 0.000 0.543 487 T N 0.475 115.024 114.554 -0.008 0.000 2.991 487 T HA 0.663 5.020 4.350 0.012 0.000 0.303 487 T C -0.286 174.316 174.700 -0.163 0.000 1.015 487 T CA -0.080 61.981 62.100 -0.065 0.000 1.007 487 T CB 1.774 70.611 68.868 -0.051 0.000 1.034 487 T HN 1.056 nan 8.240 nan 0.000 0.446 488 A N 2.443 125.063 122.820 -0.333 0.000 2.475 488 A HA 0.895 5.222 4.320 0.012 0.000 0.301 488 A C -1.226 175.785 177.584 -0.954 0.000 1.059 488 A CA -0.710 50.937 52.037 -0.649 0.000 0.710 488 A CB 1.609 20.130 19.000 -0.799 0.000 1.288 488 A HN 0.662 nan 8.150 nan 0.000 0.408 489 V N 2.393 121.755 119.914 -0.920 0.000 2.577 489 V HA 0.571 4.699 4.120 0.012 0.000 0.303 489 V C -1.145 174.548 176.094 -0.668 0.000 1.042 489 V CA -0.490 61.411 62.300 -0.666 0.000 0.872 489 V CB 1.496 33.125 31.823 -0.324 0.000 0.998 489 V HN 0.842 nan 8.190 nan 0.000 0.423 490 W N 3.907 125.151 121.300 -0.094 0.000 2.819 490 W HA 0.731 5.400 4.660 0.016 0.000 0.337 490 W C -0.273 176.185 176.519 -0.102 0.000 1.077 490 W CA -0.610 56.685 57.345 -0.084 0.000 1.226 490 W CB 2.140 31.503 29.460 -0.161 0.000 1.419 490 W HN 0.707 nan 8.180 nan 0.000 0.502 491 Q N 1.143 121.048 119.800 0.176 0.000 2.553 491 Q HA 0.694 5.042 4.340 0.012 0.000 0.293 491 Q C -2.215 173.926 176.000 0.236 0.000 1.038 491 Q CA -1.111 54.765 55.803 0.122 0.000 0.777 491 Q CB 3.455 32.242 28.738 0.082 0.000 1.487 491 Q HN 0.366 nan 8.270 nan 0.000 0.426 492 Y N 0.752 121.089 120.300 0.061 0.000 2.362 492 Y HA 0.479 5.036 4.550 0.012 0.000 0.326 492 Y C -1.648 174.300 175.900 0.081 0.000 1.083 492 Y CA -0.161 58.008 58.100 0.116 0.000 1.073 492 Y CB 2.203 40.724 38.460 0.102 0.000 1.211 492 Y HN 0.908 nan 8.280 nan 0.000 0.433 493 T N 1.706 115.901 114.554 -0.599 0.000 2.912 493 T HA 0.810 5.167 4.350 0.012 0.000 0.288 493 T C -0.571 173.711 174.700 -0.696 0.000 1.030 493 T CA -0.789 61.050 62.100 -0.434 0.000 1.020 493 T CB 2.079 70.827 68.868 -0.201 0.000 1.056 493 T HN 0.715 nan 8.240 nan 0.000 0.480 494 T N 0.384 114.731 114.554 -0.345 0.000 2.840 494 T HA 0.412 4.770 4.350 0.012 0.000 0.317 494 T C -1.670 172.989 174.700 -0.069 0.000 1.401 494 T CA -0.646 61.333 62.100 -0.202 0.000 1.028 494 T CB 1.650 70.470 68.868 -0.081 0.000 1.317 494 T HN 0.686 nan 8.240 nan 0.000 0.495 495 D N 1.539 121.917 120.400 -0.036 0.000 2.357 495 D HA 0.562 5.209 4.640 0.012 0.000 0.242 495 D C -0.079 176.217 176.300 -0.007 0.000 1.153 495 D CA 0.084 54.073 54.000 -0.018 0.000 0.918 495 D CB 1.152 41.944 40.800 -0.013 0.000 1.181 495 D HN 0.720 nan 8.370 nan 0.000 0.435 496 A N 0.157 122.966 122.820 -0.018 0.000 2.304 496 A HA 0.463 4.790 4.320 0.012 0.000 0.323 496 A C 0.920 178.491 177.584 -0.022 0.000 1.195 496 A CA -0.515 51.503 52.037 -0.031 0.000 0.826 496 A CB 0.633 19.590 19.000 -0.072 0.000 1.184 496 A HN 0.549 nan 8.150 nan 0.000 0.496 497 T N -0.980 113.568 114.554 -0.010 0.000 3.057 497 T HA 0.166 4.524 4.350 0.012 0.000 0.254 497 T C 0.787 175.497 174.700 0.016 0.000 1.094 497 T CA 1.013 63.118 62.100 0.008 0.000 1.088 497 T CB -0.063 68.813 68.868 0.014 0.000 0.934 497 T HN 0.665 nan 8.240 nan 0.000 0.497 498 T N 3.628 118.179 114.554 -0.004 0.000 2.856 498 T HA 0.496 4.854 4.350 0.012 0.000 0.283 498 T C -3.014 171.684 174.700 -0.004 0.000 1.008 498 T CA -2.313 59.793 62.100 0.010 0.000 0.997 498 T CB 1.595 70.460 68.868 -0.006 0.000 0.992 498 T HN -0.065 nan 8.240 nan 0.000 0.454 499 P HA 0.358 nan 4.420 nan 0.000 0.271 499 P C -1.006 176.320 177.300 0.044 0.000 1.220 499 P CA -0.076 63.101 63.100 0.129 0.000 0.768 499 P CB 0.420 32.330 31.700 0.349 0.000 0.848 500 I N 3.843 124.377 120.570 -0.061 0.000 2.512 500 I HA 0.360 4.538 4.170 0.012 0.000 0.287 500 I C 0.316 176.490 176.117 0.095 0.000 1.069 500 I CA -0.950 60.284 61.300 -0.110 0.000 1.056 500 I CB 2.084 39.746 38.000 -0.564 0.000 1.229 500 I HN 0.137 nan 8.210 nan 0.000 0.429 501 I N 4.933 125.626 120.570 0.204 0.000 2.352 501 I HA 0.238 4.415 4.170 0.012 0.000 0.290 501 I C 1.248 177.486 176.117 0.203 0.000 1.036 501 I CA 0.291 61.714 61.300 0.204 0.000 1.336 501 I CB 1.408 39.480 38.000 0.119 0.000 1.407 501 I HN 0.854 nan 8.210 nan 0.000 0.497 502 G N 5.016 113.751 108.800 -0.108 0.000 2.709 502 G HA2 0.029 3.997 3.960 0.012 0.000 0.208 502 G HA3 0.029 3.997 3.960 0.012 0.000 0.208 502 G C 0.386 175.114 174.900 -0.286 0.000 1.129 502 G CA 0.273 45.100 45.100 -0.455 0.000 0.793 502 G HN 0.541 nan 8.290 nan 0.000 0.524 503 N N -1.322 117.133 118.700 -0.408 0.000 2.935 503 N HA 0.391 5.139 4.740 0.012 0.000 0.248 503 N C -2.003 173.206 175.510 -0.501 0.000 1.276 503 N CA -0.284 52.588 53.050 -0.297 0.000 0.906 503 N CB 1.915 40.402 38.487 -0.001 0.000 1.564 503 N HN -0.127 nan 8.380 nan 0.000 0.500 504 V N 0.256 119.881 119.914 -0.482 0.000 2.760 504 V HA 0.941 5.068 4.120 0.012 0.000 0.309 504 V C 0.113 176.196 176.094 -0.019 0.000 1.077 504 V CA -0.561 61.551 62.300 -0.313 0.000 0.910 504 V CB 1.775 33.357 31.823 -0.401 0.000 1.008 504 V HN 0.815 nan 8.190 nan 0.000 0.424 505 G N 4.120 112.945 108.800 0.042 0.000 2.753 505 G HA2 0.726 4.694 3.960 0.012 0.000 0.297 505 G HA3 0.726 4.694 3.960 0.012 0.000 0.297 505 G C -3.276 171.701 174.900 0.129 0.000 1.430 505 G CA -1.230 43.944 45.100 0.124 0.000 1.040 505 G HN 0.491 nan 8.290 nan 0.000 0.530 506 P HA 0.177 nan 4.420 nan 0.000 0.273 506 P C 0.241 177.668 177.300 0.213 0.000 1.250 506 P CA -0.301 62.884 63.100 0.141 0.000 0.793 506 P CB 1.251 32.998 31.700 0.077 0.000 1.011 507 M N -0.280 119.356 119.600 0.059 0.000 2.356 507 M HA 0.291 4.779 4.480 0.012 0.000 0.262 507 M C 0.511 176.455 176.300 -0.593 0.000 1.097 507 M CA 0.313 55.561 55.300 -0.088 0.000 0.991 507 M CB -0.540 32.088 32.600 0.046 0.000 1.450 507 M HN 0.456 nan 8.290 nan 0.000 0.495 508 M N 0.831 120.161 119.600 -0.450 0.000 2.265 508 M HA 0.595 5.083 4.480 0.012 0.000 0.262 508 M C -2.154 174.016 176.300 -0.216 0.000 1.026 508 M CA -0.182 54.870 55.300 -0.413 0.000 0.987 508 M CB 2.002 34.454 32.600 -0.247 0.000 1.937 508 M HN 0.040 nan 8.290 nan 0.000 0.481 509 A N 3.681 126.415 122.820 -0.144 0.000 2.544 509 A HA 0.649 4.977 4.320 0.012 0.000 0.291 509 A C -1.912 175.682 177.584 0.017 0.000 1.055 509 A CA -0.977 51.048 52.037 -0.020 0.000 0.651 509 A CB 1.585 20.623 19.000 0.063 0.000 1.296 509 A HN 0.867 nan 8.150 nan 0.000 0.431 510 K N 0.056 120.461 120.400 0.008 0.000 2.090 510 K HA 0.686 5.013 4.320 0.012 0.000 0.249 510 K C -2.736 173.856 176.600 -0.013 0.000 0.995 510 K CA -1.705 54.582 56.287 0.001 0.000 0.914 510 K CB 0.243 32.738 32.500 -0.009 0.000 1.057 510 K HN 0.257 nan 8.250 nan 0.000 0.462 511 P HA -0.087 nan 4.420 nan 0.000 0.263 511 P C 0.521 177.774 177.300 -0.079 0.000 1.175 511 P CA 1.599 64.642 63.100 -0.095 0.000 0.761 511 P CB 0.406 32.048 31.700 -0.095 0.000 0.794 512 G N 0.869 109.606 108.800 -0.104 0.000 2.234 512 G HA2 -0.221 3.746 3.960 0.012 0.000 0.235 512 G HA3 -0.221 3.746 3.960 0.012 0.000 0.235 512 G C 0.130 174.995 174.900 -0.058 0.000 0.997 512 G CA -0.116 44.938 45.100 -0.077 0.000 0.623 512 G HN 0.553 nan 8.290 nan 0.000 0.514 513 V N 2.261 122.151 119.914 -0.041 0.000 2.686 513 V HA 0.476 4.604 4.120 0.012 0.000 0.295 513 V C 1.005 177.089 176.094 -0.016 0.000 1.055 513 V CA 0.523 62.812 62.300 -0.018 0.000 1.050 513 V CB 1.471 33.301 31.823 0.013 0.000 0.984 513 V HN 0.309 nan 8.190 nan 0.000 0.482 514 T N 6.727 121.271 114.554 -0.017 0.000 2.794 514 T HA 0.497 4.855 4.350 0.012 0.000 0.296 514 T C -0.017 174.690 174.700 0.012 0.000 0.949 514 T CA 0.066 62.157 62.100 -0.015 0.000 1.101 514 T CB 0.074 68.924 68.868 -0.029 0.000 0.905 514 T HN 0.579 nan 8.240 nan 0.000 0.516 515 I N 0.150 120.733 120.570 0.021 0.000 2.822 515 I HA 0.713 4.890 4.170 0.012 0.000 0.312 515 I C -0.238 175.861 176.117 -0.029 0.000 1.011 515 I CA -0.862 60.459 61.300 0.036 0.000 1.105 515 I CB 1.934 39.983 38.000 0.081 0.000 1.291 515 I HN 0.286 nan 8.210 nan 0.000 0.474 516 T N 5.116 119.649 114.554 -0.035 0.000 2.770 516 T HA 0.588 4.945 4.350 0.012 0.000 0.283 516 T C -0.210 174.410 174.700 -0.135 0.000 0.988 516 T CA -0.183 61.868 62.100 -0.081 0.000 0.957 516 T CB 0.764 69.605 68.868 -0.044 0.000 0.930 516 T HN 0.362 nan 8.240 nan 0.000 0.443 517 I N 3.593 124.036 120.570 -0.211 0.000 2.355 517 I HA 0.365 4.542 4.170 0.012 0.000 0.288 517 I C -0.445 175.576 176.117 -0.161 0.000 0.999 517 I CA -0.782 60.349 61.300 -0.281 0.000 1.163 517 I CB 1.339 39.070 38.000 -0.449 0.000 1.316 517 I HN 0.456 nan 8.210 nan 0.000 0.454 518 D N 4.699 125.027 120.400 -0.121 0.000 2.252 518 D HA 0.772 5.420 4.640 0.012 0.000 0.245 518 D C 0.231 176.427 176.300 -0.174 0.000 1.009 518 D CA -0.037 53.925 54.000 -0.064 0.000 0.870 518 D CB 2.581 43.313 40.800 -0.114 0.000 1.251 518 D HN 0.778 nan 8.370 nan 0.000 0.460 519 G N 0.663 109.307 108.800 -0.260 0.000 2.498 519 G HA2 0.292 4.260 3.960 0.012 0.000 0.181 519 G HA3 0.292 4.260 3.960 0.012 0.000 0.181 519 G C -1.250 173.355 174.900 -0.492 0.000 1.169 519 G CA -0.549 44.295 45.100 -0.427 0.000 0.992 519 G HN 0.288 nan 8.290 nan 0.000 0.490 520 R N -0.917 119.251 120.500 -0.553 0.000 2.774 520 R HA 0.629 4.976 4.340 0.012 0.000 0.272 520 R C 0.558 176.509 176.300 -0.581 0.000 1.000 520 R CA -0.049 55.788 56.100 -0.438 0.000 0.906 520 R CB 1.143 31.446 30.300 0.005 0.000 1.227 520 R HN 2.178 nan 8.270 nan 0.000 0.468 521 G N 0.949 109.552 108.800 -0.329 0.000 2.160 521 G HA2 -0.283 3.684 3.960 0.012 0.000 0.251 521 G HA3 -0.283 3.684 3.960 0.012 0.000 0.251 521 G C 0.282 175.190 174.900 0.014 0.000 1.008 521 G CA 0.446 45.466 45.100 -0.134 0.000 0.724 521 G HN 0.432 nan 8.290 nan 0.000 0.514 522 F N 0.955 120.940 119.950 0.059 0.000 2.456 522 F HA 0.387 4.921 4.527 0.012 0.000 0.298 522 F C 2.057 178.108 175.800 0.420 0.000 1.104 522 F CA 0.990 59.081 58.000 0.151 0.000 1.435 522 F CB -0.694 38.179 39.000 -0.212 0.000 1.078 522 F HN 1.116 nan 8.300 nan 0.000 0.546 523 G N -0.234 108.817 108.800 0.418 0.000 2.814 523 G HA2 -0.209 3.758 3.960 0.012 0.000 0.677 523 G HA3 -0.209 3.758 3.960 0.012 0.000 0.677 523 G C 0.667 175.811 174.900 0.408 0.000 1.429 523 G CA -0.204 45.091 45.100 0.326 0.000 0.868 523 G HN 0.106 nan 8.290 nan 0.000 0.553 524 S N 0.114 115.944 115.700 0.217 0.000 2.527 524 S HA 0.339 4.817 4.470 0.012 0.000 0.222 524 S C 1.343 175.994 174.600 0.085 0.000 0.985 524 S CA 1.025 59.340 58.200 0.191 0.000 0.921 524 S CB 0.268 63.527 63.200 0.099 0.000 0.772 524 S HN 1.470 nan 8.310 nan 0.000 0.529 525 G N 1.290 110.045 108.800 -0.074 0.000 2.371 525 G HA2 0.448 4.415 3.960 0.012 0.000 0.326 525 G HA3 0.448 4.415 3.960 0.012 0.000 0.326 525 G C -0.686 173.758 174.900 -0.760 0.000 1.127 525 G CA -0.746 44.193 45.100 -0.268 0.000 0.885 525 G HN 0.151 nan 8.290 nan 0.000 0.477 526 K N 0.709 120.654 120.400 -0.759 0.000 2.524 526 K HA 0.245 4.572 4.320 0.012 0.000 0.279 526 K C 0.862 176.760 176.600 -1.169 0.000 0.993 526 K CA 0.593 56.179 56.287 -1.167 0.000 1.030 526 K CB 0.965 33.173 32.500 -0.486 0.000 0.891 526 K HN 0.553 nan 8.250 nan 0.000 0.488 527 G N 1.483 109.207 108.800 -1.795 0.000 3.356 527 G HA2 0.375 4.342 3.960 0.012 0.000 0.178 527 G HA3 0.375 4.342 3.960 0.012 0.000 0.178 527 G C -0.871 173.804 174.900 -0.376 0.000 1.175 527 G CA -0.237 44.369 45.100 -0.823 0.000 0.840 527 G HN 0.495 nan 8.290 nan 0.000 0.658 528 T N -0.327 114.209 114.554 -0.031 0.000 2.912 528 T HA 0.579 4.937 4.350 0.012 0.000 0.299 528 T C -1.108 173.582 174.700 -0.016 0.000 1.052 528 T CA -0.270 61.782 62.100 -0.080 0.000 0.996 528 T CB 2.165 70.894 68.868 -0.231 0.000 1.070 528 T HN 0.338 nan 8.240 nan 0.000 0.465 529 V N 2.724 122.553 119.914 -0.141 0.000 2.495 529 V HA 0.509 4.636 4.120 0.012 0.000 0.298 529 V C -1.357 174.560 176.094 -0.296 0.000 1.031 529 V CA -0.895 61.315 62.300 -0.150 0.000 0.871 529 V CB 1.203 32.974 31.823 -0.087 0.000 0.988 529 V HN 0.825 nan 8.190 nan 0.000 0.432 530 Y N 3.492 123.748 120.300 -0.074 0.000 2.352 530 Y HA 0.622 5.179 4.550 0.012 0.000 0.339 530 Y C -0.436 175.375 175.900 -0.148 0.000 0.992 530 Y CA -0.699 57.398 58.100 -0.005 0.000 1.100 530 Y CB 1.665 40.127 38.460 0.002 0.000 1.192 530 Y HN 0.513 nan 8.280 nan 0.000 0.458 531 F N 2.478 122.477 119.950 0.082 0.000 2.325 531 F HA 0.528 5.062 4.527 0.012 0.000 0.369 531 F C 0.963 176.902 175.800 0.232 0.000 1.095 531 F CA -0.340 57.687 58.000 0.045 0.000 1.082 531 F CB 0.870 39.754 39.000 -0.194 0.000 1.289 531 F HN 0.798 nan 8.300 nan 0.000 0.462 532 G N 2.550 111.602 108.800 0.421 0.000 2.591 532 G HA2 -0.384 3.584 3.960 0.012 0.000 0.298 532 G HA3 -0.384 3.584 3.960 0.012 0.000 0.298 532 G C 1.039 176.106 174.900 0.278 0.000 1.195 532 G CA 0.548 45.867 45.100 0.365 0.000 0.989 532 G HN 0.824 nan 8.290 nan 0.000 0.551 533 T N -1.986 112.723 114.554 0.258 0.000 3.086 533 T HA 0.451 4.808 4.350 0.012 0.000 0.250 533 T C 0.832 175.718 174.700 0.310 0.000 1.074 533 T CA 1.286 63.527 62.100 0.234 0.000 0.988 533 T CB 0.171 69.124 68.868 0.143 0.000 0.988 533 T HN 0.734 nan 8.240 nan 0.000 0.530 534 T N 3.323 118.055 114.554 0.295 0.000 2.729 534 T HA 0.637 4.994 4.350 0.012 0.000 0.296 534 T C 0.262 175.054 174.700 0.154 0.000 0.928 534 T CA -0.521 61.696 62.100 0.195 0.000 1.045 534 T CB 0.762 69.706 68.868 0.127 0.000 0.902 534 T HN 0.512 nan 8.240 nan 0.000 0.500 535 A N 3.789 126.625 122.820 0.026 0.000 2.331 535 A HA 0.633 4.961 4.320 0.012 0.000 0.283 535 A C -0.114 177.372 177.584 -0.163 0.000 1.142 535 A CA -0.544 51.324 52.037 -0.281 0.000 0.812 535 A CB 0.447 19.288 19.000 -0.264 0.000 1.074 535 A HN 0.675 nan 8.150 nan 0.000 0.497 536 V N 2.884 122.694 119.914 -0.174 0.000 2.487 536 V HA 0.723 4.850 4.120 0.012 0.000 0.298 536 V C 0.356 176.393 176.094 -0.094 0.000 1.028 536 V CA 0.168 62.418 62.300 -0.084 0.000 0.860 536 V CB 1.514 33.338 31.823 0.002 0.000 0.991 536 V HN 1.235 nan 8.190 nan 0.000 0.427 537 T N 0.768 115.275 114.554 -0.078 0.000 2.778 537 T HA 0.841 5.198 4.350 0.012 0.000 0.293 537 T C 0.541 175.206 174.700 -0.059 0.000 1.144 537 T CA 0.145 62.198 62.100 -0.078 0.000 1.010 537 T CB 1.446 70.254 68.868 -0.100 0.000 1.325 537 T HN 1.721 nan 8.240 nan 0.000 0.515 538 G N 1.126 109.885 108.800 -0.068 0.000 2.634 538 G HA2 -0.081 3.886 3.960 0.012 0.000 0.309 538 G HA3 -0.081 3.886 3.960 0.012 0.000 0.309 538 G C 1.336 176.214 174.900 -0.035 0.000 1.265 538 G CA 1.387 46.453 45.100 -0.056 0.000 0.998 538 G HN 1.939 nan 8.290 nan 0.000 0.551 539 A N -0.816 121.984 122.820 -0.034 0.000 2.070 539 A HA 0.066 4.393 4.320 0.012 0.000 0.220 539 A C 1.916 179.485 177.584 -0.025 0.000 1.159 539 A CA 2.369 54.390 52.037 -0.027 0.000 0.656 539 A CB -0.386 18.597 19.000 -0.029 0.000 0.800 539 A HN 0.614 nan 8.150 nan 0.000 0.453 540 D N -0.454 119.927 120.400 -0.031 0.000 2.317 540 D HA 0.057 4.704 4.640 0.012 0.000 0.211 540 D C 0.336 176.626 176.300 -0.016 0.000 0.966 540 D CA 0.514 54.492 54.000 -0.036 0.000 0.876 540 D CB 0.031 40.798 40.800 -0.055 0.000 0.927 540 D HN 0.441 nan 8.370 nan 0.000 0.519 541 I N 1.420 121.997 120.570 0.011 0.000 2.301 541 I HA -0.012 4.165 4.170 0.012 0.000 0.292 541 I C 1.452 177.593 176.117 0.039 0.000 1.046 541 I CA -0.425 60.906 61.300 0.053 0.000 1.282 541 I CB 1.985 40.068 38.000 0.139 0.000 1.409 541 I HN -0.290 nan 8.210 nan 0.000 0.484 542 V N 6.156 126.080 119.914 0.018 0.000 2.453 542 V HA 0.002 4.129 4.120 0.012 0.000 0.247 542 V C 0.931 177.040 176.094 0.025 0.000 1.048 542 V CA 1.393 63.697 62.300 0.007 0.000 1.049 542 V CB -0.276 31.540 31.823 -0.013 0.000 0.672 542 V HN 0.841 nan 8.190 nan 0.000 0.457 543 A N -1.594 121.251 122.820 0.042 0.000 2.574 543 A HA 0.637 4.964 4.320 0.012 0.000 0.297 543 A C -2.092 175.565 177.584 0.122 0.000 1.062 543 A CA -0.393 51.682 52.037 0.063 0.000 0.686 543 A CB 1.709 20.719 19.000 0.016 0.000 1.285 543 A HN 0.227 nan 8.150 nan 0.000 0.403 544 W N 2.880 124.163 121.300 -0.028 0.000 3.211 544 W HA 0.558 5.225 4.660 0.013 0.000 0.335 544 W C -1.091 175.441 176.519 0.022 0.000 1.113 544 W CA -0.251 57.082 57.345 -0.019 0.000 1.235 544 W CB 1.704 31.143 29.460 -0.035 0.000 1.365 544 W HN 1.083 nan 8.180 nan 0.000 0.476 545 E N 1.567 121.848 120.200 0.136 0.000 2.435 545 E HA 0.216 4.574 4.350 0.012 0.000 0.272 545 E C -0.531 176.173 176.600 0.175 0.000 1.031 545 E CA -0.569 55.969 56.400 0.230 0.000 0.872 545 E CB 1.427 31.200 29.700 0.121 0.000 1.588 545 E HN 0.132 nan 8.360 nan 0.000 0.460 546 D N -0.170 120.323 120.400 0.155 0.000 2.178 546 D HA -0.132 4.515 4.640 0.012 0.000 0.201 546 D C 1.650 177.901 176.300 -0.081 0.000 0.980 546 D CA 2.512 56.567 54.000 0.091 0.000 0.842 546 D CB 0.148 40.969 40.800 0.035 0.000 0.948 546 D HN 0.542 nan 8.370 nan 0.000 0.472 547 T N -3.517 111.014 114.554 -0.038 0.000 3.040 547 T HA 0.143 4.500 4.350 0.012 0.000 0.250 547 T C 0.558 175.297 174.700 0.065 0.000 1.058 547 T CA -0.463 61.566 62.100 -0.119 0.000 0.988 547 T CB 0.424 69.252 68.868 -0.067 0.000 0.993 547 T HN 0.109 nan 8.240 nan 0.000 0.519 548 Q N 0.041 119.939 119.800 0.164 0.000 2.320 548 Q HA 0.631 4.979 4.340 0.012 0.000 0.272 548 Q C -2.179 173.726 176.000 -0.158 0.000 1.023 548 Q CA -0.828 55.007 55.803 0.054 0.000 0.855 548 Q CB 1.981 30.709 28.738 -0.017 0.000 1.367 548 Q HN 0.433 nan 8.270 nan 0.000 0.406 549 I N 2.472 122.831 120.570 -0.352 0.000 2.545 549 I HA 0.373 4.550 4.170 0.012 0.000 0.292 549 I C -0.769 175.187 176.117 -0.268 0.000 1.040 549 I CA -0.658 60.350 61.300 -0.486 0.000 1.068 549 I CB 2.321 39.752 38.000 -0.948 0.000 1.251 549 I HN 0.529 nan 8.210 nan 0.000 0.424 550 Q N 4.770 124.478 119.800 -0.154 0.000 2.331 550 Q HA 0.685 5.032 4.340 0.012 0.000 0.267 550 Q C -1.361 174.602 176.000 -0.061 0.000 1.006 550 Q CA -0.563 55.183 55.803 -0.095 0.000 0.818 550 Q CB 3.341 32.044 28.738 -0.058 0.000 1.276 550 Q HN 0.485 nan 8.270 nan 0.000 0.450 551 V N 2.363 122.247 119.914 -0.049 0.000 3.007 551 V HA 0.451 4.578 4.120 0.012 0.000 0.311 551 V C -1.489 174.594 176.094 -0.019 0.000 1.120 551 V CA -0.769 61.522 62.300 -0.014 0.000 0.980 551 V CB 2.378 34.208 31.823 0.012 0.000 1.033 551 V HN 0.654 nan 8.190 nan 0.000 0.429 552 K N 5.189 125.558 120.400 -0.052 0.000 2.205 552 K HA 0.521 4.849 4.320 0.012 0.000 0.279 552 K C -0.411 176.051 176.600 -0.231 0.000 1.027 552 K CA -0.348 55.877 56.287 -0.102 0.000 0.932 552 K CB 1.302 33.743 32.500 -0.098 0.000 1.032 552 K HN 0.601 nan 8.250 nan 0.000 0.466 553 I N 6.243 126.635 120.570 -0.297 0.000 2.662 553 I HA -0.018 4.160 4.170 0.012 0.000 0.285 553 I C -1.503 174.282 176.117 -0.552 0.000 1.161 553 I CA -1.436 59.483 61.300 -0.634 0.000 1.415 553 I CB 0.069 37.874 38.000 -0.324 0.000 1.385 553 I HN 0.392 nan 8.210 nan 0.000 0.552 554 P HA 0.045 nan 4.420 nan 0.000 0.272 554 P C -0.668 176.438 177.300 -0.323 0.000 1.240 554 P CA -0.527 62.319 63.100 -0.424 0.000 0.791 554 P CB 0.767 32.223 31.700 -0.407 0.000 0.978 555 A N 1.833 124.535 122.820 -0.196 0.000 3.056 555 A HA 0.398 4.726 4.320 0.012 0.000 0.274 555 A C 0.641 178.164 177.584 -0.101 0.000 1.661 555 A CA -0.448 51.512 52.037 -0.129 0.000 1.363 555 A CB -1.434 17.517 19.000 -0.083 0.000 1.139 555 A HN 0.389 nan 8.150 nan 0.000 0.598 556 V N -1.047 118.783 119.914 -0.141 0.000 2.834 556 V HA 0.644 4.771 4.120 0.012 0.000 0.313 556 V C -2.501 173.603 176.094 0.017 0.000 1.060 556 V CA -2.621 59.636 62.300 -0.071 0.000 0.989 556 V CB 0.473 32.175 31.823 -0.201 0.000 1.041 556 V HN 0.456 nan 8.190 nan 0.000 0.459 557 P HA 0.212 nan 4.420 nan 0.000 0.267 557 P C 0.375 177.812 177.300 0.228 0.000 1.201 557 P CA 0.571 63.763 63.100 0.153 0.000 0.775 557 P CB 0.095 31.893 31.700 0.164 0.000 0.854 558 G N 0.810 109.705 108.800 0.160 0.000 2.432 558 G HA2 0.470 4.437 3.960 0.012 0.000 0.239 558 G HA3 0.470 4.437 3.960 0.012 0.000 0.239 558 G C 0.176 175.214 174.900 0.229 0.000 1.291 558 G CA 0.450 45.655 45.100 0.175 0.000 0.863 558 G HN 0.791 nan 8.290 nan 0.000 0.560 559 G N 0.327 109.303 108.800 0.294 0.000 2.327 559 G HA2 0.340 4.308 3.960 0.012 0.000 0.291 559 G HA3 0.340 4.308 3.960 0.012 0.000 0.291 559 G C -1.415 173.603 174.900 0.196 0.000 1.290 559 G CA -0.958 44.234 45.100 0.155 0.000 0.857 559 G HN 0.588 nan 8.290 nan 0.000 0.520 560 I N 0.856 121.414 120.570 -0.021 0.000 2.336 560 I HA 0.519 4.696 4.170 0.012 0.000 0.292 560 I C -0.854 175.184 176.117 -0.132 0.000 0.991 560 I CA -0.730 60.600 61.300 0.051 0.000 1.227 560 I CB 0.668 38.677 38.000 0.015 0.000 1.366 560 I HN 0.426 nan 8.210 nan 0.000 0.466 561 Y N 3.358 123.799 120.300 0.234 0.000 2.485 561 Y HA 0.384 4.941 4.550 0.012 0.000 0.345 561 Y C 0.268 176.282 175.900 0.190 0.000 0.998 561 Y CA -0.896 57.344 58.100 0.233 0.000 1.059 561 Y CB 1.552 40.216 38.460 0.341 0.000 1.234 561 Y HN 0.449 nan 8.280 nan 0.000 0.461 562 D N 2.700 123.248 120.400 0.247 0.000 2.210 562 D HA 0.411 5.058 4.640 0.012 0.000 0.249 562 D C -0.454 175.896 176.300 0.082 0.000 1.062 562 D CA 0.014 54.104 54.000 0.150 0.000 0.891 562 D CB 1.858 42.710 40.800 0.087 0.000 1.186 562 D HN 0.373 nan 8.370 nan 0.000 0.432 563 I N 1.454 122.027 120.570 0.005 0.000 2.493 563 I HA 0.419 4.597 4.170 0.012 0.000 0.298 563 I C 0.270 176.346 176.117 -0.069 0.000 0.998 563 I CA -0.643 60.538 61.300 -0.198 0.000 1.137 563 I CB 1.828 39.612 38.000 -0.359 0.000 1.310 563 I HN 0.044 nan 8.210 nan 0.000 0.445 564 R N 3.929 124.388 120.500 -0.070 0.000 2.668 564 R HA 0.712 5.059 4.340 0.012 0.000 0.272 564 R C -2.040 174.303 176.300 0.071 0.000 1.019 564 R CA -0.561 55.556 56.100 0.027 0.000 0.894 564 R CB 2.538 32.867 30.300 0.048 0.000 1.228 564 R HN 0.395 nan 8.270 nan 0.000 0.460 565 V N 1.981 121.932 119.914 0.061 0.000 2.628 565 V HA 0.797 4.925 4.120 0.012 0.000 0.306 565 V C -0.696 175.523 176.094 0.208 0.000 1.045 565 V CA -0.582 61.754 62.300 0.061 0.000 0.905 565 V CB 1.767 33.487 31.823 -0.172 0.000 0.997 565 V HN 0.893 nan 8.190 nan 0.000 0.436 566 A N 3.808 126.803 122.820 0.293 0.000 2.335 566 A HA 0.738 5.065 4.320 0.012 0.000 0.304 566 A C -0.171 177.586 177.584 0.289 0.000 1.118 566 A CA -0.785 51.416 52.037 0.272 0.000 0.757 566 A CB 0.802 19.988 19.000 0.310 0.000 1.188 566 A HN 0.943 nan 8.150 nan 0.000 0.460 567 N N 1.903 120.766 118.700 0.271 0.000 2.294 567 N HA 0.336 5.083 4.740 0.012 0.000 0.248 567 N C 1.116 176.647 175.510 0.035 0.000 1.300 567 N CA 0.163 53.372 53.050 0.265 0.000 0.925 567 N CB 0.365 39.017 38.487 0.276 0.000 1.188 567 N HN 0.572 nan 8.380 nan 0.000 0.512 568 A N -0.946 121.821 122.820 -0.089 0.000 2.070 568 A HA 0.053 4.381 4.320 0.012 0.000 0.220 568 A C 1.933 179.484 177.584 -0.055 0.000 1.159 568 A CA 1.713 53.664 52.037 -0.143 0.000 0.656 568 A CB -1.273 17.614 19.000 -0.187 0.000 0.800 568 A HN 0.874 nan 8.150 nan 0.000 0.453 569 A N -2.025 120.791 122.820 -0.007 0.000 2.251 569 A HA 0.424 4.751 4.320 0.012 0.000 0.209 569 A C 1.772 179.371 177.584 0.024 0.000 1.187 569 A CA 1.140 53.182 52.037 0.008 0.000 0.823 569 A CB -0.764 18.249 19.000 0.021 0.000 0.846 569 A HN 1.799 nan 8.150 nan 0.000 0.486 570 G N -1.929 106.895 108.800 0.039 0.000 2.175 570 G HA2 0.067 4.034 3.960 0.012 0.000 0.244 570 G HA3 0.067 4.034 3.960 0.012 0.000 0.244 570 G C 0.428 175.369 174.900 0.069 0.000 0.982 570 G CA 0.198 45.332 45.100 0.057 0.000 0.641 570 G HN 1.606 nan 8.290 nan 0.000 0.527 571 A N 0.199 123.062 122.820 0.073 0.000 2.409 571 A HA 0.833 5.160 4.320 0.012 0.000 0.267 571 A C 0.768 178.411 177.584 0.098 0.000 1.127 571 A CA 1.084 53.163 52.037 0.070 0.000 0.795 571 A CB 0.551 19.591 19.000 0.066 0.000 1.061 571 A HN 2.036 nan 8.150 nan 0.000 0.502 572 A N 2.618 125.483 122.820 0.074 0.000 2.295 572 A HA 0.725 5.053 4.320 0.012 0.000 0.318 572 A C 0.768 178.395 177.584 0.071 0.000 1.134 572 A CA 0.101 52.186 52.037 0.081 0.000 0.827 572 A CB 0.459 19.475 19.000 0.027 0.000 1.136 572 A HN 1.669 nan 8.150 nan 0.000 0.493 573 S N 1.446 117.197 115.700 0.086 0.000 2.694 573 S HA 0.386 4.863 4.470 0.012 0.000 0.278 573 S C 0.266 174.894 174.600 0.046 0.000 1.152 573 S CA -0.635 57.612 58.200 0.077 0.000 1.010 573 S CB 0.185 63.460 63.200 0.123 0.000 1.104 573 S HN 0.922 nan 8.310 nan 0.000 0.547 574 N N 0.029 118.755 118.700 0.044 0.000 2.381 574 N HA 0.077 4.824 4.740 0.012 0.000 0.241 574 N C -0.474 175.077 175.510 0.069 0.000 1.279 574 N CA -0.221 52.856 53.050 0.045 0.000 0.896 574 N CB -0.136 38.382 38.487 0.053 0.000 1.118 574 N HN 0.699 nan 8.380 nan 0.000 0.438 575 I N 0.691 121.295 120.570 0.057 0.000 2.395 575 I HA 0.050 4.227 4.170 0.012 0.000 0.289 575 I C -0.609 175.574 176.117 0.111 0.000 1.023 575 I CA -0.599 60.740 61.300 0.065 0.000 1.350 575 I CB 0.381 38.399 38.000 0.029 0.000 1.409 575 I HN 0.487 nan 8.210 nan 0.000 0.507 576 Y N 7.165 127.468 120.300 0.006 0.000 2.402 576 Y HA 0.188 4.745 4.550 0.012 0.000 0.332 576 Y C 0.131 176.060 175.900 0.050 0.000 0.960 576 Y CA -0.858 57.259 58.100 0.028 0.000 1.228 576 Y CB 0.386 38.852 38.460 0.009 0.000 1.120 576 Y HN 0.591 nan 8.280 nan 0.000 0.491 577 D N 2.685 123.065 120.400 -0.034 0.000 2.506 577 D HA 0.113 4.761 4.640 0.012 0.000 0.272 577 D C -0.015 176.345 176.300 0.100 0.000 1.214 577 D CA -0.489 53.541 54.000 0.051 0.000 1.067 577 D CB 0.725 41.523 40.800 -0.003 0.000 1.117 577 D HN 0.750 nan 8.370 nan 0.000 0.578 578 N N -1.868 116.906 118.700 0.123 0.000 2.776 578 N HA -0.224 4.524 4.740 0.012 0.000 0.250 578 N C -1.105 174.522 175.510 0.195 0.000 1.112 578 N CA -0.208 52.914 53.050 0.121 0.000 0.733 578 N CB -1.197 37.325 38.487 0.058 0.000 1.097 578 N HN 0.385 nan 8.380 nan 0.000 0.558 579 F N 2.288 122.341 119.950 0.172 0.000 2.427 579 F HA 0.295 4.829 4.527 0.012 0.000 0.352 579 F C 0.522 176.460 175.800 0.230 0.000 1.100 579 F CA -0.099 58.026 58.000 0.208 0.000 1.191 579 F CB 0.840 39.981 39.000 0.236 0.000 1.128 579 F HN 0.052 nan 8.300 nan 0.000 0.533 580 E N 5.505 125.396 120.200 -0.516 0.000 2.133 580 E HA 0.397 4.754 4.350 0.012 0.000 0.274 580 E C -1.529 174.953 176.600 -0.197 0.000 0.930 580 E CA -0.756 55.531 56.400 -0.188 0.000 0.770 580 E CB 1.302 30.910 29.700 -0.153 0.000 1.104 580 E HN 0.506 nan 8.360 nan 0.000 0.403 581 V N 6.491 126.521 119.914 0.194 0.000 2.406 581 V HA 0.196 4.323 4.120 0.012 0.000 0.272 581 V C 0.411 176.566 176.094 0.101 0.000 1.043 581 V CA -0.457 61.953 62.300 0.183 0.000 0.915 581 V CB 0.813 32.754 31.823 0.197 0.000 0.988 581 V HN 0.693 nan 8.190 nan 0.000 0.466 582 L N 4.053 125.298 121.223 0.036 0.000 2.418 582 L HA 0.236 4.583 4.340 0.012 0.000 0.265 582 L C 1.733 178.621 176.870 0.030 0.000 1.143 582 L CA -0.176 54.676 54.840 0.020 0.000 0.809 582 L CB 0.932 42.984 42.059 -0.012 0.000 1.124 582 L HN 0.658 nan 8.230 nan 0.000 0.456 583 T N 0.626 115.198 114.554 0.030 0.000 2.881 583 T HA 0.064 4.422 4.350 0.012 0.000 0.270 583 T C 0.656 175.364 174.700 0.014 0.000 1.068 583 T CA 1.057 63.174 62.100 0.027 0.000 1.131 583 T CB 0.001 68.885 68.868 0.027 0.000 0.871 583 T HN 0.909 nan 8.240 nan 0.000 0.479 584 G N -0.118 108.686 108.800 0.007 0.000 2.335 584 G HA2 0.298 4.265 3.960 0.012 0.000 0.291 584 G HA3 0.298 4.265 3.960 0.012 0.000 0.291 584 G C -2.123 172.774 174.900 -0.004 0.000 1.261 584 G CA -0.873 44.227 45.100 0.001 0.000 0.871 584 G HN 0.013 nan 8.290 nan 0.000 0.491 585 D N 0.685 121.082 120.400 -0.005 0.000 2.400 585 D HA 0.329 4.976 4.640 0.012 0.000 0.238 585 D C -0.060 176.236 176.300 -0.006 0.000 1.157 585 D CA 0.511 54.504 54.000 -0.010 0.000 0.889 585 D CB 0.874 41.670 40.800 -0.007 0.000 1.199 585 D HN 0.181 nan 8.370 nan 0.000 0.436 586 Q N 0.304 120.094 119.800 -0.017 0.000 2.306 586 Q HA 0.550 4.898 4.340 0.012 0.000 0.265 586 Q C -0.338 175.668 176.000 0.009 0.000 1.022 586 Q CA -0.950 54.849 55.803 -0.007 0.000 0.853 586 Q CB 2.266 30.981 28.738 -0.039 0.000 1.327 586 Q HN 0.320 nan 8.270 nan 0.000 0.449 587 V N -1.871 118.070 119.914 0.046 0.000 2.962 587 V HA 0.713 4.841 4.120 0.012 0.000 0.313 587 V C -0.289 175.877 176.094 0.119 0.000 1.099 587 V CA -0.864 61.485 62.300 0.081 0.000 0.971 587 V CB 1.990 33.873 31.823 0.099 0.000 1.028 587 V HN 0.658 nan 8.190 nan 0.000 0.430 588 T N 2.600 117.254 114.554 0.167 0.000 2.744 588 T HA 0.638 4.996 4.350 0.012 0.000 0.291 588 T C -0.270 174.565 174.700 0.225 0.000 0.957 588 T CA -0.232 62.002 62.100 0.223 0.000 1.002 588 T CB 1.220 70.279 68.868 0.318 0.000 0.919 588 T HN 0.677 nan 8.240 nan 0.000 0.468 589 V N 4.031 124.079 119.914 0.223 0.000 2.513 589 V HA 0.488 4.616 4.120 0.012 0.000 0.299 589 V C 0.331 176.486 176.094 0.102 0.000 1.035 589 V CA -1.076 61.276 62.300 0.086 0.000 0.889 589 V CB 1.759 33.538 31.823 -0.075 0.000 0.988 589 V HN 0.730 nan 8.190 nan 0.000 0.440 590 R N 3.541 124.058 120.500 0.027 0.000 2.202 590 R HA 0.446 4.794 4.340 0.012 0.000 0.334 590 R C -1.513 174.771 176.300 -0.027 0.000 1.036 590 R CA -0.290 55.902 56.100 0.153 0.000 0.878 590 R CB 0.390 30.811 30.300 0.202 0.000 1.067 590 R HN 0.500 nan 8.270 nan 0.000 0.457 591 F N 3.937 123.981 119.950 0.157 0.000 2.420 591 F HA 0.380 4.914 4.527 0.012 0.000 0.342 591 F C -0.146 175.784 175.800 0.216 0.000 1.113 591 F CA -0.604 57.494 58.000 0.164 0.000 1.059 591 F CB 1.930 41.063 39.000 0.222 0.000 1.128 591 F HN 0.106 nan 8.300 nan 0.000 0.475 592 V N 5.148 125.199 119.914 0.228 0.000 2.531 592 V HA 0.494 4.622 4.120 0.012 0.000 0.301 592 V C -0.950 175.108 176.094 -0.060 0.000 1.034 592 V CA -0.760 61.541 62.300 0.003 0.000 0.865 592 V CB 2.094 33.730 31.823 -0.311 0.000 0.995 592 V HN 0.579 nan 8.190 nan 0.000 0.424 593 I N 4.885 125.371 120.570 -0.140 0.000 2.466 593 I HA 0.560 4.737 4.170 0.012 0.000 0.289 593 I C -0.443 175.635 176.117 -0.066 0.000 1.026 593 I CA 0.041 61.174 61.300 -0.279 0.000 1.078 593 I CB 1.647 39.185 38.000 -0.769 0.000 1.249 593 I HN 0.575 nan 8.210 nan 0.000 0.429 594 N N 5.254 123.929 118.700 -0.041 0.000 2.472 594 N HA 0.349 5.096 4.740 0.012 0.000 0.289 594 N C -0.353 175.180 175.510 0.038 0.000 1.156 594 N CA -0.430 52.620 53.050 -0.000 0.000 0.940 594 N CB 1.111 39.592 38.487 -0.010 0.000 1.200 594 N HN 0.669 nan 8.380 nan 0.000 0.511 595 N N -0.851 117.844 118.700 -0.009 0.000 2.727 595 N HA -0.213 4.534 4.740 0.012 0.000 0.249 595 N C -0.971 174.483 175.510 -0.092 0.000 1.048 595 N CA 0.512 53.535 53.050 -0.045 0.000 0.714 595 N CB -0.799 37.696 38.487 0.014 0.000 0.959 595 N HN 0.595 nan 8.380 nan 0.000 0.544 596 A N 0.531 123.283 122.820 -0.114 0.000 2.910 596 A HA 0.387 4.714 4.320 0.012 0.000 0.316 596 A C 0.474 177.950 177.584 -0.180 0.000 1.493 596 A CA -0.239 51.606 52.037 -0.321 0.000 1.150 596 A CB 0.235 19.044 19.000 -0.318 0.000 1.159 596 A HN 0.211 nan 8.150 nan 0.000 0.526 597 T N 2.686 117.095 114.554 -0.243 0.000 2.834 597 T HA 0.436 4.793 4.350 0.012 0.000 0.298 597 T C 0.801 175.532 174.700 0.053 0.000 0.966 597 T CA 0.572 62.661 62.100 -0.018 0.000 1.141 597 T CB 0.488 69.324 68.868 -0.053 0.000 0.905 597 T HN 0.783 nan 8.240 nan 0.000 0.535 598 T N 0.008 114.748 114.554 0.308 0.000 2.926 598 T HA 0.842 5.200 4.350 0.012 0.000 0.289 598 T C 0.155 174.913 174.700 0.096 0.000 1.054 598 T CA -1.003 61.177 62.100 0.134 0.000 1.015 598 T CB 1.713 70.701 68.868 0.199 0.000 1.167 598 T HN 0.619 nan 8.240 nan 0.000 0.526 599 A N 1.182 124.026 122.820 0.039 0.000 2.450 599 A HA 0.711 5.038 4.320 0.012 0.000 0.281 599 A C 0.722 178.316 177.584 0.017 0.000 1.372 599 A CA -1.026 51.026 52.037 0.024 0.000 0.886 599 A CB -0.364 18.643 19.000 0.012 0.000 1.462 599 A HN 1.373 nan 8.150 nan 0.000 0.514 600 L N -1.676 119.553 121.223 0.009 0.000 2.737 600 L HA 0.463 4.810 4.340 0.012 0.000 0.288 600 L C 0.777 177.656 176.870 0.015 0.000 1.185 600 L CA 0.457 55.299 54.840 0.004 0.000 1.127 600 L CB -1.400 40.660 42.059 0.003 0.000 1.432 600 L HN 1.472 nan 8.230 nan 0.000 0.449 601 G N 1.569 110.383 108.800 0.024 0.000 2.160 601 G HA2 -0.305 3.662 3.960 0.012 0.000 0.244 601 G HA3 -0.305 3.662 3.960 0.012 0.000 0.244 601 G C 0.039 174.975 174.900 0.060 0.000 1.022 601 G CA 0.422 45.550 45.100 0.046 0.000 0.741 601 G HN 0.870 nan 8.290 nan 0.000 0.508 602 Q N -0.034 119.800 119.800 0.057 0.000 2.243 602 Q HA 0.517 4.865 4.340 0.012 0.000 0.252 602 Q C -0.177 175.858 176.000 0.059 0.000 0.909 602 Q CA -0.683 55.147 55.803 0.045 0.000 0.922 602 Q CB 0.538 29.283 28.738 0.012 0.000 1.215 602 Q HN 0.401 nan 8.270 nan 0.000 0.427 603 N N 1.673 120.400 118.700 0.046 0.000 2.380 603 N HA 0.421 5.169 4.740 0.012 0.000 0.290 603 N C -1.355 173.894 175.510 -0.435 0.000 1.236 603 N CA -0.481 52.476 53.050 -0.155 0.000 0.780 603 N CB 2.109 40.536 38.487 -0.100 0.000 1.438 603 N HN 0.303 nan 8.380 nan 0.000 0.491 604 V N 1.711 120.947 119.914 -1.129 0.000 2.539 604 V HA 0.536 4.663 4.120 0.012 0.000 0.292 604 V C -0.729 174.966 176.094 -0.665 0.000 1.045 604 V CA -0.177 61.629 62.300 -0.824 0.000 0.945 604 V CB 0.421 31.438 31.823 -1.343 0.000 0.993 604 V HN 0.467 nan 8.190 nan 0.000 0.464 605 F N 3.595 123.434 119.950 -0.185 0.000 2.620 605 F HA 0.738 5.272 4.527 0.012 0.000 0.320 605 F C -0.447 175.330 175.800 -0.038 0.000 1.069 605 F CA -0.877 57.031 58.000 -0.153 0.000 0.953 605 F CB 1.945 40.828 39.000 -0.195 0.000 1.322 605 F HN 0.322 nan 8.300 nan 0.000 0.479 606 L N 0.977 122.227 121.223 0.045 0.000 2.362 606 L HA 0.864 5.212 4.340 0.012 0.000 0.271 606 L C -0.553 176.223 176.870 -0.157 0.000 1.002 606 L CA 0.162 54.891 54.840 -0.186 0.000 0.818 606 L CB 1.986 43.803 42.059 -0.404 0.000 1.298 606 L HN 0.668 nan 8.230 nan 0.000 0.420 607 T N 2.282 116.752 114.554 -0.140 0.000 2.816 607 T HA 0.942 5.300 4.350 0.012 0.000 0.299 607 T C -0.718 173.826 174.700 -0.260 0.000 1.230 607 T CA -0.013 62.017 62.100 -0.117 0.000 1.007 607 T CB 1.513 70.428 68.868 0.078 0.000 1.289 607 T HN 1.140 nan 8.240 nan 0.000 0.508 608 G N 1.033 109.486 108.800 -0.579 0.000 2.489 608 G HA2 0.324 4.292 3.960 0.012 0.000 0.305 608 G HA3 0.324 4.292 3.960 0.012 0.000 0.305 608 G C -0.452 173.626 174.900 -1.370 0.000 1.311 608 G CA -0.081 44.356 45.100 -1.105 0.000 0.813 608 G HN 0.756 nan 8.290 nan 0.000 0.480 609 N N -0.721 117.352 118.700 -1.045 0.000 2.314 609 N HA 0.087 4.834 4.740 0.012 0.000 0.200 609 N C 0.518 175.889 175.510 -0.232 0.000 1.135 609 N CA 0.615 53.292 53.050 -0.623 0.000 0.835 609 N CB 0.275 38.717 38.487 -0.074 0.000 0.989 609 N HN 0.888 nan 8.380 nan 0.000 0.478 610 V N -3.031 116.761 119.914 -0.205 0.000 2.919 610 V HA 0.501 4.629 4.120 0.012 0.000 0.316 610 V C 1.378 177.425 176.094 -0.079 0.000 1.077 610 V CA -0.409 61.841 62.300 -0.083 0.000 0.977 610 V CB 1.216 33.016 31.823 -0.038 0.000 1.039 610 V HN 0.088 nan 8.190 nan 0.000 0.441 611 S N 0.056 115.743 115.700 -0.021 0.000 2.419 611 S HA -0.157 4.320 4.470 0.012 0.000 0.233 611 S C 1.296 175.889 174.600 -0.012 0.000 1.016 611 S CA 1.433 59.629 58.200 -0.007 0.000 0.974 611 S CB -0.599 62.621 63.200 0.034 0.000 0.786 611 S HN 0.889 nan 8.310 nan 0.000 0.492 612 E N 0.695 120.889 120.200 -0.009 0.000 2.333 612 E HA 0.098 4.456 4.350 0.012 0.000 0.198 612 E C 1.009 177.592 176.600 -0.028 0.000 1.007 612 E CA 0.433 56.834 56.400 0.003 0.000 0.845 612 E CB -0.181 29.529 29.700 0.017 0.000 0.766 612 E HN 0.336 nan 8.360 nan 0.000 0.507 613 L N -1.047 120.123 121.223 -0.088 0.000 2.769 613 L HA 0.338 4.685 4.340 0.012 0.000 0.240 613 L C 1.183 177.968 176.870 -0.142 0.000 1.163 613 L CA 0.705 55.453 54.840 -0.154 0.000 0.962 613 L CB 0.157 42.071 42.059 -0.243 0.000 1.258 613 L HN 0.208 nan 8.230 nan 0.000 0.513 614 G N 0.127 108.877 108.800 -0.083 0.000 2.159 614 G HA2 -0.377 3.590 3.960 0.012 0.000 0.256 614 G HA3 -0.377 3.590 3.960 0.012 0.000 0.256 614 G C 0.745 175.621 174.900 -0.039 0.000 0.977 614 G CA 0.252 45.324 45.100 -0.048 0.000 0.652 614 G HN 0.457 nan 8.290 nan 0.000 0.531 615 N N -1.727 116.907 118.700 -0.111 0.000 2.714 615 N HA -0.249 4.499 4.740 0.012 0.000 0.252 615 N C 0.934 176.491 175.510 0.078 0.000 1.014 615 N CA 1.341 54.333 53.050 -0.097 0.000 0.735 615 N CB -1.174 37.322 38.487 0.014 0.000 0.924 615 N HN 1.063 nan 8.380 nan 0.000 0.540 616 W N -3.498 117.854 121.300 0.087 0.000 2.323 616 W HA -0.276 4.392 4.660 0.013 0.000 0.261 616 W C 0.418 177.054 176.519 0.194 0.000 1.029 616 W CA 0.376 57.814 57.345 0.155 0.000 0.499 616 W CB -1.308 28.205 29.460 0.087 0.000 2.045 616 W HN 0.345 nan 8.180 nan 0.000 1.374 617 D N 0.478 121.038 120.400 0.267 0.000 2.325 617 D HA 0.175 4.823 4.640 0.012 0.000 0.251 617 D C -0.946 175.412 176.300 0.097 0.000 1.196 617 D CA -1.970 52.139 54.000 0.182 0.000 0.866 617 D CB 1.251 42.107 40.800 0.092 0.000 1.101 617 D HN -0.189 nan 8.370 nan 0.000 0.476 618 P HA -0.086 nan 4.420 nan 0.000 0.218 618 P C 0.513 177.684 177.300 -0.215 0.000 1.148 618 P CA 0.975 63.977 63.100 -0.164 0.000 0.822 618 P CB 0.223 31.785 31.700 -0.230 0.000 0.784 619 N N -1.206 117.421 118.700 -0.122 0.000 2.453 619 N HA -0.085 4.663 4.740 0.012 0.000 0.183 619 N C 0.766 176.215 175.510 -0.102 0.000 1.041 619 N CA 0.761 53.736 53.050 -0.125 0.000 0.900 619 N CB -0.496 37.950 38.487 -0.068 0.000 0.961 619 N HN 0.146 nan 8.380 nan 0.000 0.443 620 N N -0.566 118.090 118.700 -0.073 0.000 2.235 620 N HA 0.293 5.040 4.740 0.012 0.000 0.231 620 N C -0.815 174.666 175.510 -0.048 0.000 1.177 620 N CA -0.219 52.803 53.050 -0.047 0.000 0.874 620 N CB 0.707 39.184 38.487 -0.018 0.000 1.097 620 N HN 0.115 nan 8.380 nan 0.000 0.518 621 A N 0.476 123.246 122.820 -0.084 0.000 2.366 621 A HA 0.286 4.613 4.320 0.012 0.000 0.249 621 A C 0.102 177.714 177.584 0.048 0.000 1.084 621 A CA -0.151 51.861 52.037 -0.041 0.000 0.794 621 A CB 0.239 19.180 19.000 -0.098 0.000 1.034 621 A HN 0.123 nan 8.150 nan 0.000 0.491 622 I N 1.482 122.054 120.570 0.004 0.000 2.416 622 I HA 0.525 4.702 4.170 0.012 0.000 0.288 622 I C 0.985 176.987 176.117 -0.192 0.000 1.051 622 I CA 1.323 62.579 61.300 -0.074 0.000 1.375 622 I CB -0.426 37.505 38.000 -0.115 0.000 1.407 622 I HN 0.999 nan 8.210 nan 0.000 0.516 623 G N 8.481 117.050 108.800 -0.384 0.000 2.340 623 G HA2 0.109 4.077 3.960 0.012 0.000 0.282 623 G HA3 0.109 4.077 3.960 0.012 0.000 0.282 623 G C -3.155 171.433 174.900 -0.520 0.000 1.312 623 G CA -0.844 43.770 45.100 -0.811 0.000 0.942 623 G HN 0.426 nan 8.290 nan 0.000 0.495 624 P HA 0.380 nan 4.420 nan 0.000 0.271 624 P C 0.304 177.184 177.300 -0.700 0.000 1.216 624 P CA -0.044 62.430 63.100 -1.042 0.000 0.776 624 P CB 0.583 31.926 31.700 -0.595 0.000 0.881 625 M N 1.973 121.224 119.600 -0.581 0.000 2.167 625 M HA 0.110 4.597 4.480 0.012 0.000 0.300 625 M C 0.281 176.652 176.300 0.118 0.000 1.171 625 M CA 0.389 55.508 55.300 -0.301 0.000 1.171 625 M CB -0.077 32.525 32.600 0.004 0.000 1.396 625 M HN 0.279 nan 8.290 nan 0.000 0.466 626 Y N 1.195 121.505 120.300 0.016 0.000 2.354 626 Y HA 0.239 4.797 4.550 0.012 0.000 0.322 626 Y C 0.637 176.371 175.900 -0.276 0.000 1.253 626 Y CA -1.249 56.711 58.100 -0.235 0.000 1.272 626 Y CB 0.515 38.617 38.460 -0.598 0.000 1.255 626 Y HN 0.679 nan 8.280 nan 0.000 0.500 627 N N -1.402 117.251 118.700 -0.078 0.000 2.361 627 N HA 0.092 4.840 4.740 0.012 0.000 0.253 627 N C -0.395 175.080 175.510 -0.057 0.000 1.413 627 N CA -0.127 52.817 53.050 -0.176 0.000 0.821 627 N CB -0.070 37.895 38.487 -0.870 0.000 1.380 627 N HN 0.660 nan 8.380 nan 0.000 0.493 628 Q N -0.574 119.248 119.800 0.036 0.000 2.619 628 Q HA 0.318 4.666 4.340 0.012 0.000 0.230 628 Q C 1.020 176.971 176.000 -0.081 0.000 0.871 628 Q CA 0.427 56.206 55.803 -0.040 0.000 0.934 628 Q CB 0.772 29.460 28.738 -0.083 0.000 1.183 628 Q HN 0.096 nan 8.270 nan 0.000 0.631 629 V N 0.276 120.120 119.914 -0.117 0.000 2.391 629 V HA -0.079 4.048 4.120 0.012 0.000 0.237 629 V C 2.067 177.735 176.094 -0.711 0.000 1.046 629 V CA 1.012 63.081 62.300 -0.385 0.000 1.053 629 V CB -0.194 31.383 31.823 -0.409 0.000 0.704 629 V HN 0.085 nan 8.190 nan 0.000 0.475 630 V N -1.545 117.775 119.914 -0.989 0.000 2.453 630 V HA -0.053 4.074 4.120 0.012 0.000 0.247 630 V C 0.559 175.963 176.094 -1.151 0.000 1.048 630 V CA 1.392 62.920 62.300 -1.288 0.000 1.049 630 V CB -0.541 30.315 31.823 -1.612 0.000 0.672 630 V HN 0.502 nan 8.190 nan 0.000 0.457 631 Y N -1.531 118.388 120.300 -0.635 0.000 2.553 631 Y HA 0.678 5.236 4.550 0.012 0.000 0.347 631 Y C -0.266 175.578 175.900 -0.094 0.000 1.019 631 Y CA -1.249 56.694 58.100 -0.260 0.000 1.032 631 Y CB 1.729 40.097 38.460 -0.153 0.000 1.284 631 Y HN -0.032 nan 8.280 nan 0.000 0.466 632 Q N 0.687 120.542 119.800 0.091 0.000 2.342 632 Q HA 0.328 4.675 4.340 0.012 0.000 0.267 632 Q C -1.379 174.625 176.000 0.007 0.000 1.038 632 Q CA -1.005 54.816 55.803 0.029 0.000 0.832 632 Q CB 1.627 30.368 28.738 0.005 0.000 1.323 632 Q HN 0.581 nan 8.270 nan 0.000 0.448 633 Y N 4.201 124.386 120.300 -0.192 0.000 2.904 633 Y HA -0.042 4.515 4.550 0.012 0.000 0.336 633 Y C -1.174 174.678 175.900 -0.080 0.000 1.263 633 Y CA -0.535 57.418 58.100 -0.244 0.000 1.547 633 Y CB 0.692 38.970 38.460 -0.303 0.000 1.272 633 Y HN 0.584 nan 8.280 nan 0.000 0.596 634 P HA 0.015 nan 4.420 nan 0.000 0.256 634 P C -0.572 176.592 177.300 -0.227 0.000 1.335 634 P CA 0.248 62.781 63.100 -0.946 0.000 0.808 634 P CB -0.130 31.066 31.700 -0.840 0.000 1.305 635 T N 0.786 115.273 114.554 -0.113 0.000 2.845 635 T HA 0.296 4.653 4.350 0.012 0.000 0.288 635 T C -0.643 174.108 174.700 0.084 0.000 0.980 635 T CA 0.107 62.236 62.100 0.048 0.000 1.071 635 T CB 0.589 69.474 68.868 0.028 0.000 0.941 635 T HN 0.042 nan 8.240 nan 0.000 0.487 636 W N 2.921 124.249 121.300 0.048 0.000 2.761 636 W HA 0.627 5.294 4.660 0.012 0.000 0.340 636 W C -0.772 175.862 176.519 0.192 0.000 1.072 636 W CA -0.984 56.440 57.345 0.133 0.000 1.215 636 W CB 0.999 30.478 29.460 0.032 0.000 1.420 636 W HN 0.708 nan 8.180 nan 0.000 0.519 637 Y N 0.015 120.525 120.300 0.351 0.000 2.597 637 Y HA 0.799 5.357 4.550 0.012 0.000 0.340 637 Y C -2.038 174.146 175.900 0.472 0.000 1.097 637 Y CA -2.595 55.697 58.100 0.320 0.000 1.037 637 Y CB 1.507 40.143 38.460 0.292 0.000 1.305 637 Y HN 0.462 nan 8.280 nan 0.000 0.463 638 Y N 0.721 121.175 120.300 0.256 0.000 2.521 638 Y HA 0.380 4.938 4.550 0.012 0.000 0.328 638 Y C -1.864 174.242 175.900 0.342 0.000 1.151 638 Y CA -1.446 56.736 58.100 0.137 0.000 1.054 638 Y CB 1.859 40.322 38.460 0.005 0.000 1.338 638 Y HN 0.788 nan 8.280 nan 0.000 0.453 639 D N 4.059 124.495 120.400 0.061 0.000 2.317 639 D HA 0.501 5.148 4.640 0.012 0.000 0.234 639 D C -0.941 175.487 176.300 0.213 0.000 1.112 639 D CA 0.090 54.232 54.000 0.237 0.000 0.840 639 D CB 1.808 42.783 40.800 0.290 0.000 1.078 639 D HN 0.194 nan 8.370 nan 0.000 0.486 640 V N 1.393 121.517 119.914 0.351 0.000 2.540 640 V HA 0.275 4.403 4.120 0.012 0.000 0.302 640 V C 0.415 176.670 176.094 0.267 0.000 1.035 640 V CA -0.897 61.593 62.300 0.317 0.000 0.873 640 V CB 2.055 34.043 31.823 0.274 0.000 0.992 640 V HN 0.466 nan 8.190 nan 0.000 0.428 641 S N 3.708 119.523 115.700 0.192 0.000 2.505 641 S HA 0.567 5.045 4.470 0.012 0.000 0.276 641 S C -0.408 174.264 174.600 0.119 0.000 1.274 641 S CA -0.374 57.897 58.200 0.120 0.000 1.053 641 S CB 0.298 63.520 63.200 0.037 0.000 0.919 641 S HN 0.963 nan 8.310 nan 0.000 0.490 642 V N 3.169 123.157 119.914 0.123 0.000 3.078 642 V HA 0.777 4.904 4.120 0.012 0.000 0.311 642 V C -2.796 173.345 176.094 0.077 0.000 1.138 642 V CA -2.792 59.575 62.300 0.111 0.000 1.007 642 V CB 1.675 33.606 31.823 0.181 0.000 1.045 642 V HN 0.681 nan 8.190 nan 0.000 0.432 643 P HA 0.230 nan 4.420 nan 0.000 0.267 643 P C -0.128 177.194 177.300 0.036 0.000 1.205 643 P CA 0.543 63.665 63.100 0.035 0.000 0.765 643 P CB 0.872 32.588 31.700 0.027 0.000 0.828 644 A N 3.206 126.041 122.820 0.024 0.000 2.425 644 A HA 0.494 4.821 4.320 0.012 0.000 0.249 644 A C 1.384 178.966 177.584 -0.002 0.000 1.084 644 A CA 0.379 52.426 52.037 0.016 0.000 0.781 644 A CB -0.982 18.027 19.000 0.015 0.000 1.019 644 A HN 0.851 nan 8.150 nan 0.000 0.490 645 G N 0.982 109.769 108.800 -0.023 0.000 2.198 645 G HA2 -0.124 3.844 3.960 0.012 0.000 0.257 645 G HA3 -0.124 3.844 3.960 0.012 0.000 0.257 645 G C -0.113 174.764 174.900 -0.038 0.000 1.042 645 G CA 0.672 45.751 45.100 -0.036 0.000 0.791 645 G HN 1.719 nan 8.290 nan 0.000 0.502 646 Q N -1.638 118.135 119.800 -0.045 0.000 2.511 646 Q HA 0.720 5.067 4.340 0.012 0.000 0.289 646 Q C -0.716 175.263 176.000 -0.035 0.000 1.021 646 Q CA -0.872 54.915 55.803 -0.027 0.000 0.785 646 Q CB 0.917 29.657 28.738 0.002 0.000 1.472 646 Q HN 0.112 nan 8.270 nan 0.000 0.411 647 T N 2.416 116.968 114.554 -0.003 0.000 2.780 647 T HA 0.499 4.857 4.350 0.012 0.000 0.294 647 T C 0.137 174.895 174.700 0.097 0.000 0.949 647 T CA -0.456 61.663 62.100 0.032 0.000 1.074 647 T CB -0.165 68.728 68.868 0.042 0.000 0.910 647 T HN 0.476 nan 8.240 nan 0.000 0.501 648 I N 0.101 120.778 120.570 0.177 0.000 2.562 648 I HA 0.697 4.875 4.170 0.012 0.000 0.301 648 I C -0.255 176.073 176.117 0.352 0.000 1.003 648 I CA -1.038 60.392 61.300 0.217 0.000 1.127 648 I CB 1.825 39.954 38.000 0.214 0.000 1.304 648 I HN 0.403 nan 8.210 nan 0.000 0.446 649 E N 4.338 124.703 120.200 0.275 0.000 2.195 649 E HA 0.657 5.014 4.350 0.012 0.000 0.271 649 E C -1.458 175.303 176.600 0.268 0.000 0.923 649 E CA -0.594 55.990 56.400 0.306 0.000 0.790 649 E CB 2.351 32.264 29.700 0.354 0.000 1.155 649 E HN 0.588 nan 8.360 nan 0.000 0.402 650 F N -0.207 119.816 119.950 0.122 0.000 2.741 650 F HA 0.717 5.252 4.527 0.013 0.000 0.313 650 F C -1.255 174.636 175.800 0.152 0.000 1.153 650 F CA -1.159 56.810 58.000 -0.051 0.000 0.931 650 F CB 1.445 40.340 39.000 -0.174 0.000 1.335 650 F HN 0.254 nan 8.300 nan 0.000 0.460 651 K N 0.446 120.965 120.400 0.197 0.000 2.556 651 K HA 0.677 5.004 4.320 0.012 0.000 0.274 651 K C -2.198 174.433 176.600 0.051 0.000 0.966 651 K CA -0.602 55.788 56.287 0.172 0.000 0.865 651 K CB 2.121 34.882 32.500 0.435 0.000 1.444 651 K HN 0.598 nan 8.250 nan 0.000 0.433 652 F N 2.473 122.531 119.950 0.180 0.000 2.483 652 F HA 0.624 5.159 4.527 0.012 0.000 0.329 652 F C -0.138 175.754 175.800 0.153 0.000 1.064 652 F CA -0.734 57.367 58.000 0.168 0.000 0.986 652 F CB 1.270 40.398 39.000 0.213 0.000 1.218 652 F HN 0.326 nan 8.300 nan 0.000 0.484 653 L N -0.817 120.610 121.223 0.340 0.000 2.469 653 L HA 0.731 5.079 4.340 0.012 0.000 0.256 653 L C -1.678 175.309 176.870 0.197 0.000 1.006 653 L CA -1.234 53.690 54.840 0.139 0.000 0.832 653 L CB 2.313 44.077 42.059 -0.491 0.000 1.421 653 L HN 0.434 nan 8.230 nan 0.000 0.410 654 K N 1.240 121.700 120.400 0.100 0.000 2.221 654 K HA 0.614 4.942 4.320 0.012 0.000 0.258 654 K C -1.243 175.332 176.600 -0.042 0.000 0.944 654 K CA -0.824 55.464 56.287 0.001 0.000 0.823 654 K CB 2.285 34.713 32.500 -0.121 0.000 1.113 654 K HN 0.476 nan 8.250 nan 0.000 0.431 655 K N 2.362 122.769 120.400 0.012 0.000 2.376 655 K HA 0.183 4.510 4.320 0.012 0.000 0.257 655 K C -0.964 175.626 176.600 -0.017 0.000 0.939 655 K CA -0.827 55.387 56.287 -0.121 0.000 0.809 655 K CB 1.948 34.208 32.500 -0.400 0.000 1.121 655 K HN 0.351 nan 8.250 nan 0.000 0.425 656 Q N 2.113 121.889 119.800 -0.039 0.000 2.523 656 Q HA 0.313 4.660 4.340 0.012 0.000 0.251 656 Q C 0.342 176.327 176.000 -0.024 0.000 1.033 656 Q CA 0.370 56.167 55.803 -0.010 0.000 0.746 656 Q CB 0.923 29.656 28.738 -0.008 0.000 1.189 656 Q HN 0.876 nan 8.270 nan 0.000 0.508 657 G N 1.805 110.593 108.800 -0.021 0.000 2.574 657 G HA2 -0.385 3.582 3.960 0.012 0.000 0.301 657 G HA3 -0.385 3.582 3.960 0.012 0.000 0.301 657 G C 0.798 175.661 174.900 -0.061 0.000 1.166 657 G CA 0.385 45.467 45.100 -0.030 0.000 0.971 657 G HN 0.736 nan 8.290 nan 0.000 0.542 658 S N 0.728 116.398 115.700 -0.050 0.000 2.556 658 S HA 0.363 4.841 4.470 0.012 0.000 0.216 658 S C 0.904 175.468 174.600 -0.060 0.000 0.970 658 S CA 1.283 59.446 58.200 -0.061 0.000 0.912 658 S CB -0.206 62.971 63.200 -0.038 0.000 0.790 658 S HN 0.860 nan 8.310 nan 0.000 0.504 659 T N 2.232 116.755 114.554 -0.052 0.000 2.761 659 T HA 0.399 4.756 4.350 0.012 0.000 0.296 659 T C -0.471 174.181 174.700 -0.080 0.000 0.934 659 T CA -0.194 61.881 62.100 -0.040 0.000 1.091 659 T CB 1.308 70.165 68.868 -0.019 0.000 0.896 659 T HN -0.030 nan 8.240 nan 0.000 0.515 660 V N 4.455 124.316 119.914 -0.088 0.000 2.398 660 V HA 0.410 4.538 4.120 0.012 0.000 0.286 660 V C 0.323 176.351 176.094 -0.109 0.000 1.026 660 V CA -0.704 61.480 62.300 -0.192 0.000 0.868 660 V CB 1.731 33.386 31.823 -0.280 0.000 0.982 660 V HN 0.949 nan 8.190 nan 0.000 0.443 661 T N 4.461 118.958 114.554 -0.094 0.000 2.772 661 T HA 0.418 4.775 4.350 0.012 0.000 0.288 661 T C -0.692 174.086 174.700 0.131 0.000 0.994 661 T CA -0.266 61.879 62.100 0.076 0.000 0.951 661 T CB 0.502 69.429 68.868 0.099 0.000 0.933 661 T HN 0.555 nan 8.240 nan 0.000 0.447 662 W N 1.868 123.260 121.300 0.154 0.000 2.375 662 W HA 0.429 5.096 4.660 0.013 0.000 0.336 662 W C 0.820 177.383 176.519 0.073 0.000 1.160 662 W CA -0.947 56.468 57.345 0.116 0.000 1.266 662 W CB 0.584 30.060 29.460 0.026 0.000 1.195 662 W HN 0.617 nan 8.180 nan 0.000 0.599 663 E N 1.375 121.657 120.200 0.137 0.000 2.392 663 E HA 0.335 4.692 4.350 0.012 0.000 0.264 663 E C 0.668 177.194 176.600 -0.123 0.000 1.024 663 E CA -0.032 56.131 56.400 -0.394 0.000 0.903 663 E CB 0.552 29.817 29.700 -0.725 0.000 0.963 663 E HN 0.575 nan 8.360 nan 0.000 0.432 664 G N 2.069 110.778 108.800 -0.152 0.000 2.563 664 G HA2 0.559 4.527 3.960 0.012 0.000 0.283 664 G HA3 0.559 4.527 3.960 0.012 0.000 0.283 664 G C 0.280 175.106 174.900 -0.124 0.000 1.309 664 G CA -0.118 44.931 45.100 -0.085 0.000 1.022 664 G HN 0.974 nan 8.290 nan 0.000 0.501 665 G N -1.968 106.774 108.800 -0.097 0.000 2.728 665 G HA2 0.407 4.374 3.960 0.012 0.000 0.294 665 G HA3 0.407 4.374 3.960 0.012 0.000 0.294 665 G C 0.228 175.063 174.900 -0.108 0.000 1.342 665 G CA 0.003 45.047 45.100 -0.094 0.000 0.866 665 G HN 1.980 nan 8.290 nan 0.000 0.534 666 A N 0.030 122.794 122.820 -0.094 0.000 2.366 666 A HA 0.609 4.936 4.320 0.012 0.000 0.249 666 A C 0.766 178.286 177.584 -0.107 0.000 1.084 666 A CA 0.102 52.080 52.037 -0.098 0.000 0.794 666 A CB 0.114 19.072 19.000 -0.070 0.000 1.034 666 A HN 1.000 nan 8.150 nan 0.000 0.491 667 N N 1.027 119.665 118.700 -0.103 0.000 2.454 667 N HA 0.109 4.856 4.740 0.012 0.000 0.254 667 N C 0.008 175.442 175.510 -0.126 0.000 1.228 667 N CA 0.332 53.340 53.050 -0.071 0.000 0.900 667 N CB 0.381 38.894 38.487 0.043 0.000 1.089 667 N HN 0.546 nan 8.380 nan 0.000 0.449 668 R N 0.453 120.760 120.500 -0.322 0.000 2.539 668 R HA 0.358 4.705 4.340 0.012 0.000 0.275 668 R C 0.184 176.248 176.300 -0.393 0.000 1.077 668 R CA -0.175 55.612 56.100 -0.521 0.000 1.097 668 R CB 0.610 30.235 30.300 -1.124 0.000 1.018 668 R HN 0.348 nan 8.270 nan 0.000 0.483 669 T N 1.711 116.242 114.554 -0.038 0.000 2.900 669 T HA 0.611 4.968 4.350 0.012 0.000 0.295 669 T C -1.850 173.152 174.700 0.502 0.000 1.044 669 T CA -0.467 61.775 62.100 0.237 0.000 0.995 669 T CB 0.837 69.790 68.868 0.142 0.000 1.072 669 T HN 0.405 nan 8.240 nan 0.000 0.473 670 F N 1.864 122.027 119.950 0.355 0.000 2.635 670 F HA 0.504 5.038 4.527 0.012 0.000 0.314 670 F C -0.903 174.997 175.800 0.166 0.000 1.119 670 F CA -0.618 57.548 58.000 0.277 0.000 1.000 670 F CB 1.738 40.938 39.000 0.333 0.000 1.278 670 F HN 0.425 nan 8.300 nan 0.000 0.446 671 T N 4.004 118.198 114.554 -0.600 0.000 2.753 671 T HA 0.389 4.747 4.350 0.012 0.000 0.297 671 T C 0.025 174.165 174.700 -0.935 0.000 0.981 671 T CA -0.394 61.397 62.100 -0.515 0.000 0.956 671 T CB 0.487 69.199 68.868 -0.260 0.000 0.936 671 T HN 0.745 nan 8.240 nan 0.000 0.463 672 T N 3.201 117.396 114.554 -0.598 0.000 2.926 672 T HA 0.309 4.666 4.350 0.012 0.000 0.307 672 T C -2.220 172.361 174.700 -0.197 0.000 1.059 672 T CA -1.508 60.370 62.100 -0.371 0.000 1.122 672 T CB 0.239 69.080 68.868 -0.045 0.000 0.972 672 T HN 0.242 nan 8.240 nan 0.000 0.545 673 P HA 0.125 nan 4.420 nan 0.000 0.272 673 P C 1.095 178.393 177.300 -0.004 0.000 1.240 673 P CA -0.342 62.747 63.100 -0.020 0.000 0.791 673 P CB 0.533 32.258 31.700 0.043 0.000 0.978 674 T N -2.732 111.823 114.554 0.002 0.000 3.043 674 T HA 0.077 4.435 4.350 0.012 0.000 0.263 674 T C 0.846 175.559 174.700 0.021 0.000 1.094 674 T CA 0.546 62.650 62.100 0.007 0.000 1.127 674 T CB -0.410 68.460 68.868 0.003 0.000 0.905 674 T HN 0.662 nan 8.240 nan 0.000 0.490 675 S N -1.122 114.599 115.700 0.035 0.000 2.615 675 S HA 0.694 5.172 4.470 0.012 0.000 0.269 675 S C 0.146 174.790 174.600 0.072 0.000 1.161 675 S CA -0.499 57.730 58.200 0.050 0.000 0.817 675 S CB 1.327 64.551 63.200 0.041 0.000 1.131 675 S HN 1.410 nan 8.310 nan 0.000 0.467 676 G N 0.594 109.453 108.800 0.098 0.000 2.681 676 G HA2 0.233 4.201 3.960 0.012 0.000 0.220 676 G HA3 0.233 4.201 3.960 0.012 0.000 0.220 676 G C -0.124 174.859 174.900 0.138 0.000 1.353 676 G CA 0.188 45.358 45.100 0.117 0.000 0.872 676 G HN 2.163 nan 8.290 nan 0.000 0.557 677 T N -2.341 112.298 114.554 0.141 0.000 2.905 677 T HA 1.044 5.401 4.350 0.012 0.000 0.283 677 T C 0.127 174.909 174.700 0.137 0.000 1.031 677 T CA 0.483 62.677 62.100 0.157 0.000 1.002 677 T CB 1.892 70.866 68.868 0.177 0.000 1.200 677 T HN 2.618 nan 8.240 nan 0.000 0.560 678 A N 0.123 123.022 122.820 0.132 0.000 2.612 678 A HA 0.736 5.064 4.320 0.012 0.000 0.293 678 A C -0.622 176.964 177.584 0.004 0.000 1.075 678 A CA -0.902 51.209 52.037 0.124 0.000 0.680 678 A CB 1.440 20.614 19.000 0.290 0.000 1.279 678 A HN 0.887 nan 8.150 nan 0.000 0.411 679 T N 0.798 115.320 114.554 -0.054 0.000 2.841 679 T HA 0.589 4.947 4.350 0.012 0.000 0.283 679 T C -1.011 173.512 174.700 -0.294 0.000 1.000 679 T CA -0.361 61.660 62.100 -0.132 0.000 0.977 679 T CB 1.468 70.335 68.868 -0.002 0.000 0.979 679 T HN 0.673 nan 8.240 nan 0.000 0.446 680 V N 4.375 124.023 119.914 -0.442 0.000 2.378 680 V HA 0.504 4.631 4.120 0.012 0.000 0.288 680 V C -0.233 175.774 176.094 -0.146 0.000 1.016 680 V CA -0.892 61.141 62.300 -0.446 0.000 0.840 680 V CB 1.458 32.806 31.823 -0.792 0.000 0.994 680 V HN 0.759 nan 8.190 nan 0.000 0.431 681 N N 3.940 122.603 118.700 -0.062 0.000 2.372 681 N HA 0.716 5.464 4.740 0.012 0.000 0.285 681 N C -1.478 174.042 175.510 0.017 0.000 1.008 681 N CA -0.059 52.968 53.050 -0.039 0.000 0.880 681 N CB 2.249 40.710 38.487 -0.044 0.000 1.239 681 N HN 0.437 nan 8.380 nan 0.000 0.484 682 V N 2.866 122.793 119.914 0.022 0.000 3.188 682 V HA 0.443 4.570 4.120 0.012 0.000 0.305 682 V C -1.026 175.075 176.094 0.012 0.000 1.232 682 V CA -0.857 61.480 62.300 0.061 0.000 1.043 682 V CB 2.633 34.579 31.823 0.205 0.000 1.068 682 V HN 0.686 nan 8.190 nan 0.000 0.439 683 N N 1.648 120.368 118.700 0.033 0.000 2.399 683 N HA 0.334 5.081 4.740 0.012 0.000 0.295 683 N C -0.988 174.565 175.510 0.071 0.000 1.048 683 N CA -0.488 52.592 53.050 0.049 0.000 0.886 683 N CB 1.420 39.938 38.487 0.052 0.000 1.185 683 N HN 0.739 nan 8.380 nan 0.000 0.487 684 W N 3.499 124.763 121.300 -0.060 0.000 2.489 684 W HA 0.040 4.708 4.660 0.012 0.000 0.327 684 W C -0.755 175.769 176.519 0.010 0.000 1.436 684 W CA 0.015 57.339 57.345 -0.035 0.000 1.315 684 W CB 0.184 29.612 29.460 -0.054 0.000 1.373 684 W HN 0.459 nan 8.180 nan 0.000 0.557 685 Q N 7.640 127.196 119.800 -0.407 0.000 2.294 685 Q HA 0.199 4.547 4.340 0.012 0.000 0.257 685 Q C -1.927 173.853 176.000 -0.366 0.000 0.955 685 Q CA -1.592 54.055 55.803 -0.260 0.000 0.936 685 Q CB 0.910 29.514 28.738 -0.224 0.000 1.188 685 Q HN 0.215 nan 8.270 nan 0.000 0.420 686 P HA 0.000 nan 4.420 nan 0.000 0.216 686 P CA 0.000 63.177 63.100 0.128 0.000 0.800 686 P CB 0.000 31.819 31.700 0.198 0.000 0.726