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 1goh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASAPIGSAIS RNNWAVTcDS AQSGNEcNKA IDGNKDTFWH TFYGANGDPK DATA SEQUENCE PPHTYTIDMK TTQNVNGLSM LPRQDGNQNG WIGRHEVYLS SDGTNWGSPV DATA SEQUENCE ASGSWFADST TKYSNFETRP ARYVRLVAIT EANGQPWTSI AEINVFQASS DATA SEQUENCE YTAPQPGLGR WGPTIDLPIV PAAAAIEPTS GRVLMWSSYR NDAFGGSPGG DATA SEQUENCE ITLTSSWDPS TGIVSDRTVT VTKHDMFCPG ISMDGNGQIV VTGGNDAKKT DATA SEQUENCE SLYDSSSDSW IPGPDMQVAR GYQSSATMSD GRVFTIGGSW SGGVFEKNGE DATA SEQUENCE VYSPSSKTWT SLPNAKVNPM LTADKQGLYR SDNHAWLFGW KKGSVFQAGP DATA SEQUENCE STAMNWYYTS GSGDVKSAGK RQSNRGVAPD AMCGNAVMYD AVKGKILTFG DATA SEQUENCE GSPDYQDSDA TTNAHIITLG EPGTSPNTVF ASNGLYFART FHTSVVLPDG DATA SEQUENCE STFITGGQRR GIPFEDSTPV FTPEIYVPEQ DTFYKQNPNS IVRVYHSISL DATA SEQUENCE LLPDGRVFNG GGGLCGDCTT NHFDAQIFTP NYLYNSNGNL ATRPKITRTS DATA SEQUENCE TQSVKVGGRI TISTDSSISK ASLIRYGTAT HTVNTDQRRI PLTLTNNGGN DATA SEQUENCE SYSFQVPSDS GVALPGYWML FVMNSAGVPS VASTIRVTQ 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 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.078 52.037 0.069 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 S N -1.351 114.396 115.700 0.080 0.000 2.841 2 S HA 0.997 5.465 4.470 -0.004 0.000 0.318 2 S C -0.544 173.773 174.600 -0.471 0.000 1.127 2 S CA 0.349 58.479 58.200 -0.117 0.000 0.883 2 S CB 1.676 64.916 63.200 0.067 0.000 1.271 2 S HN 2.579 nan 8.310 nan 0.000 0.567 3 A N 1.380 123.641 122.820 -0.931 0.000 2.608 3 A HA 0.807 5.125 4.320 -0.004 0.000 0.292 3 A C -3.148 173.763 177.584 -1.122 0.000 1.066 3 A CA -1.206 50.254 52.037 -0.961 0.000 0.676 3 A CB 1.326 20.057 19.000 -0.449 0.000 1.277 3 A HN 0.546 nan 8.150 nan 0.000 0.413 4 P HA 0.461 nan 4.420 nan 0.000 0.281 4 P C 0.527 177.536 177.300 -0.485 0.000 1.264 4 P CA -0.543 62.095 63.100 -0.771 0.000 0.824 4 P CB 0.825 31.703 31.700 -1.370 0.000 1.092 5 I N -2.646 117.707 120.570 -0.363 0.000 3.578 5 I HA 0.340 4.507 4.170 -0.004 0.000 0.295 5 I C 0.743 176.772 176.117 -0.146 0.000 1.280 5 I CA 0.131 61.306 61.300 -0.208 0.000 1.347 5 I CB -0.272 37.627 38.000 -0.168 0.000 1.051 5 I HN 0.241 nan 8.210 nan 0.000 0.460 6 G N 0.948 109.673 108.800 -0.125 0.000 3.176 6 G HA2 0.570 4.528 3.960 -0.004 0.000 0.272 6 G HA3 0.570 4.528 3.960 -0.004 0.000 0.272 6 G C -1.080 173.945 174.900 0.208 0.000 1.349 6 G CA -0.231 44.897 45.100 0.046 0.000 0.953 6 G HN 0.282 nan 8.290 nan 0.000 0.559 7 S N -0.728 115.121 115.700 0.248 0.000 2.525 7 S HA 0.694 5.161 4.470 -0.004 0.000 0.290 7 S C 0.320 175.070 174.600 0.251 0.000 1.152 7 S CA -0.033 58.322 58.200 0.259 0.000 1.072 7 S CB 1.522 64.796 63.200 0.124 0.000 1.027 7 S HN 1.493 nan 8.310 nan 0.000 0.500 8 A N 3.114 126.033 122.820 0.165 0.000 2.540 8 A HA 0.413 4.731 4.320 -0.004 0.000 0.239 8 A C 0.152 177.661 177.584 -0.124 0.000 1.061 8 A CA -0.348 51.555 52.037 -0.223 0.000 0.758 8 A CB -0.469 18.421 19.000 -0.184 0.000 0.991 8 A HN 0.859 nan 8.150 nan 0.000 0.502 9 I N 1.948 122.429 120.570 -0.149 0.000 2.396 9 I HA 0.154 4.322 4.170 -0.004 0.000 0.292 9 I C 0.850 176.900 176.117 -0.112 0.000 0.999 9 I CA -0.132 61.174 61.300 0.010 0.000 1.310 9 I CB 1.655 39.789 38.000 0.224 0.000 1.404 9 I HN 0.755 nan 8.210 nan 0.000 0.496 10 S N 6.025 121.659 115.700 -0.110 0.000 2.515 10 S HA 0.170 4.637 4.470 -0.004 0.000 0.285 10 S C 0.659 174.921 174.600 -0.564 0.000 1.265 10 S CA -0.554 57.497 58.200 -0.249 0.000 1.079 10 S CB 0.414 63.531 63.200 -0.137 0.000 0.877 10 S HN 0.584 nan 8.310 nan 0.000 0.493 11 R N 2.056 122.034 120.500 -0.872 0.000 2.391 11 R HA 0.110 4.448 4.340 -0.004 0.000 0.249 11 R C 0.753 176.631 176.300 -0.704 0.000 0.957 11 R CA -0.265 54.958 56.100 -1.463 0.000 1.093 11 R CB -0.327 29.210 30.300 -1.271 0.000 1.156 11 R HN 0.573 nan 8.270 nan 0.000 0.526 12 N N 2.083 120.544 118.700 -0.399 0.000 2.002 12 N HA -0.199 4.538 4.740 -0.004 0.000 0.199 12 N C 1.107 176.563 175.510 -0.091 0.000 1.067 12 N CA 1.616 54.557 53.050 -0.181 0.000 0.870 12 N CB -0.427 37.995 38.487 -0.109 0.000 1.073 12 N HN 0.090 nan 8.380 nan 0.000 0.432 13 N N -0.394 118.296 118.700 -0.015 0.000 2.573 13 N HA -0.044 4.694 4.740 -0.004 0.000 0.187 13 N C -0.552 175.083 175.510 0.208 0.000 1.107 13 N CA 0.113 53.214 53.050 0.085 0.000 0.918 13 N CB -0.041 38.507 38.487 0.100 0.000 0.966 13 N HN 0.295 nan 8.380 nan 0.000 0.448 14 W N 0.894 122.178 121.300 -0.027 0.000 2.148 14 W HA 0.382 5.040 4.660 -0.003 0.000 0.347 14 W C 0.333 176.840 176.519 -0.021 0.000 1.288 14 W CA -1.451 55.878 57.345 -0.026 0.000 1.252 14 W CB -0.232 29.223 29.460 -0.009 0.000 1.156 14 W HN -0.163 nan 8.180 nan 0.000 0.580 15 A N 2.617 125.563 122.820 0.210 0.000 2.357 15 A HA 0.698 5.015 4.320 -0.004 0.000 0.295 15 A C -1.091 176.518 177.584 0.042 0.000 1.121 15 A CA -0.691 51.399 52.037 0.088 0.000 0.742 15 A CB 0.883 19.906 19.000 0.037 0.000 1.181 15 A HN 0.686 nan 8.150 nan 0.000 0.454 16 V N 0.158 120.080 119.914 0.013 0.000 2.680 16 V HA 0.949 5.066 4.120 -0.004 0.000 0.309 16 V C -0.333 175.613 176.094 -0.246 0.000 1.052 16 V CA -0.403 61.824 62.300 -0.122 0.000 0.908 16 V CB 1.489 33.276 31.823 -0.061 0.000 1.001 16 V HN 0.728 nan 8.190 nan 0.000 0.431 17 T N 3.088 117.414 114.554 -0.379 0.000 2.861 17 T HA 0.688 5.035 4.350 -0.004 0.000 0.287 17 T C -0.672 173.667 174.700 -0.603 0.000 1.003 17 T CA -0.291 61.593 62.100 -0.359 0.000 0.977 17 T CB 1.399 70.158 68.868 -0.180 0.000 0.996 17 T HN 1.022 nan 8.240 nan 0.000 0.448 18 c N 1.757 120.066 118.600 -0.485 0.000 2.889 18 c HA 0.484 5.051 4.570 -0.004 0.000 0.307 18 c C 1.494 175.497 174.090 -0.146 0.000 1.251 18 c CA -0.805 55.238 56.329 -0.476 0.000 1.593 18 c CB 2.027 44.127 42.510 -0.684 0.000 2.104 18 c HN 1.064 nan 8.230 nan 0.000 0.476 19 D N 0.584 120.996 120.400 0.019 0.000 2.213 19 D HA -0.008 4.630 4.640 -0.004 0.000 0.205 19 D C 0.316 176.600 176.300 -0.027 0.000 0.961 19 D CA 0.822 54.851 54.000 0.047 0.000 0.853 19 D CB 0.171 41.051 40.800 0.133 0.000 0.967 19 D HN 0.505 nan 8.370 nan 0.000 0.496 20 S N -1.220 114.481 115.700 0.001 0.000 2.596 20 S HA 0.735 5.202 4.470 -0.004 0.000 0.270 20 S C -1.316 173.407 174.600 0.206 0.000 1.155 20 S CA -0.548 57.448 58.200 -0.340 0.000 0.827 20 S CB 2.351 64.992 63.200 -0.931 0.000 1.130 20 S HN 0.556 nan 8.310 nan 0.000 0.467 21 A N 1.336 124.226 122.820 0.116 0.000 2.530 21 A HA 0.575 4.893 4.320 -0.004 0.000 0.297 21 A C -1.423 176.429 177.584 0.446 0.000 1.059 21 A CA -0.674 51.613 52.037 0.417 0.000 0.782 21 A CB 1.096 20.391 19.000 0.492 0.000 1.301 21 A HN 0.583 nan 8.150 nan 0.000 0.394 22 Q N 1.422 121.470 119.800 0.413 0.000 2.261 22 Q HA 0.390 4.728 4.340 -0.004 0.000 0.252 22 Q C -0.027 176.087 176.000 0.190 0.000 0.915 22 Q CA -0.258 55.739 55.803 0.323 0.000 0.915 22 Q CB 1.298 30.166 28.738 0.217 0.000 1.204 22 Q HN 0.815 nan 8.270 nan 0.000 0.421 23 S N 1.088 116.856 115.700 0.113 0.000 2.673 23 S HA 0.123 4.591 4.470 -0.004 0.000 0.308 23 S C 1.137 175.752 174.600 0.025 0.000 1.246 23 S CA 0.586 58.822 58.200 0.061 0.000 1.077 23 S CB 0.162 63.371 63.200 0.015 0.000 0.814 23 S HN 0.991 nan 8.310 nan 0.000 0.503 24 G N 3.682 112.495 108.800 0.022 0.000 2.279 24 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.223 24 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.223 24 G C 0.109 174.968 174.900 -0.068 0.000 1.015 24 G CA 0.021 45.101 45.100 -0.032 0.000 0.621 24 G HN 0.686 nan 8.290 nan 0.000 0.506 25 N N 1.272 119.980 118.700 0.013 0.000 2.467 25 N HA 0.419 5.156 4.740 -0.004 0.000 0.278 25 N C -0.516 175.165 175.510 0.284 0.000 1.306 25 N CA -0.430 52.653 53.050 0.054 0.000 0.905 25 N CB 0.643 39.182 38.487 0.086 0.000 1.236 25 N HN 0.335 nan 8.380 nan 0.000 0.509 26 E N 0.024 120.367 120.200 0.238 0.000 2.418 26 E HA -0.028 4.320 4.350 -0.004 0.000 0.261 26 E C 0.843 177.649 176.600 0.343 0.000 1.070 26 E CA -0.219 56.344 56.400 0.272 0.000 0.931 26 E CB 0.494 30.283 29.700 0.147 0.000 0.954 26 E HN 0.137 nan 8.360 nan 0.000 0.439 27 c N 2.677 121.387 118.600 0.184 0.000 2.336 27 c HA -0.261 4.306 4.570 -0.004 0.000 0.272 27 c C 2.183 176.356 174.090 0.137 0.000 1.160 27 c CA 1.892 58.148 56.329 -0.122 0.000 1.783 27 c CB -1.078 41.214 42.510 -0.363 0.000 2.050 27 c HN 0.943 nan 8.230 nan 0.000 0.443 28 N N 0.217 118.986 118.700 0.115 0.000 2.513 28 N HA -0.144 4.593 4.740 -0.004 0.000 0.187 28 N C 1.190 176.800 175.510 0.167 0.000 1.056 28 N CA 1.193 54.328 53.050 0.142 0.000 0.907 28 N CB -0.574 37.964 38.487 0.086 0.000 0.954 28 N HN 0.477 nan 8.380 nan 0.000 0.445 29 K N 0.948 121.471 120.400 0.204 0.000 2.209 29 K HA 0.087 4.405 4.320 -0.004 0.000 0.204 29 K C 1.951 178.676 176.600 0.208 0.000 1.048 29 K CA 1.065 57.457 56.287 0.176 0.000 0.940 29 K CB -0.663 31.941 32.500 0.172 0.000 0.729 29 K HN 0.397 nan 8.250 nan 0.000 0.451 30 A N 1.324 124.320 122.820 0.292 0.000 2.015 30 A HA -0.063 4.255 4.320 -0.004 0.000 0.219 30 A C 1.712 179.382 177.584 0.145 0.000 1.163 30 A CA 1.094 53.273 52.037 0.237 0.000 0.646 30 A CB -0.483 18.659 19.000 0.236 0.000 0.806 30 A HN 0.423 nan 8.150 nan 0.000 0.448 31 I N -3.290 117.378 120.570 0.163 0.000 3.424 31 I HA 0.311 4.479 4.170 -0.004 0.000 0.339 31 I C 0.356 176.484 176.117 0.018 0.000 1.549 31 I CA 0.038 61.388 61.300 0.083 0.000 1.049 31 I CB 0.611 38.708 38.000 0.162 0.000 1.439 31 I HN 0.057 nan 8.210 nan 0.000 0.500 32 D N 1.166 121.589 120.400 0.038 0.000 2.277 32 D HA 0.154 4.791 4.640 -0.004 0.000 0.209 32 D C 1.650 177.943 176.300 -0.011 0.000 0.970 32 D CA 1.184 55.192 54.000 0.013 0.000 0.874 32 D CB 0.089 40.910 40.800 0.034 0.000 0.982 32 D HN 0.482 nan 8.370 nan 0.000 0.504 33 G N -0.046 108.749 108.800 -0.008 0.000 2.184 33 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.206 33 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.206 33 G C -0.164 174.737 174.900 0.001 0.000 0.995 33 G CA -0.047 45.041 45.100 -0.020 0.000 0.651 33 G HN 0.495 nan 8.290 nan 0.000 0.511 34 N N 0.858 119.570 118.700 0.021 0.000 2.479 34 N HA 0.304 5.042 4.740 -0.004 0.000 0.261 34 N C 1.378 176.923 175.510 0.059 0.000 0.979 34 N CA -0.050 53.020 53.050 0.033 0.000 0.930 34 N CB 1.208 39.714 38.487 0.031 0.000 1.172 34 N HN 0.494 nan 8.380 nan 0.000 0.499 35 K N 1.925 122.355 120.400 0.051 0.000 2.519 35 K HA -0.046 4.271 4.320 -0.004 0.000 0.196 35 K C -0.157 176.508 176.600 0.109 0.000 1.041 35 K CA 1.122 57.449 56.287 0.066 0.000 0.954 35 K CB 0.342 32.864 32.500 0.036 0.000 0.774 35 K HN 0.262 nan 8.250 nan 0.000 0.480 36 D N 1.367 121.831 120.400 0.106 0.000 2.305 36 D HA -0.032 4.605 4.640 -0.004 0.000 0.206 36 D C 0.245 176.654 176.300 0.182 0.000 0.974 36 D CA 0.936 55.016 54.000 0.134 0.000 0.871 36 D CB 0.461 41.309 40.800 0.080 0.000 0.947 36 D HN 0.448 nan 8.370 nan 0.000 0.516 37 T N -0.762 113.875 114.554 0.139 0.000 2.823 37 T HA 0.595 4.942 4.350 -0.004 0.000 0.279 37 T C -0.318 174.501 174.700 0.197 0.000 0.998 37 T CA -0.956 61.182 62.100 0.063 0.000 0.994 37 T CB 1.230 70.099 68.868 0.001 0.000 0.960 37 T HN -0.006 nan 8.240 nan 0.000 0.448 38 F N -0.051 119.971 119.950 0.120 0.000 2.599 38 F HA 0.780 5.304 4.527 -0.004 0.000 0.311 38 F C -0.999 174.952 175.800 0.251 0.000 1.076 38 F CA -2.284 55.818 58.000 0.169 0.000 0.937 38 F CB 0.853 39.922 39.000 0.116 0.000 1.282 38 F HN 0.826 nan 8.300 nan 0.000 0.460 39 W N 4.208 125.717 121.300 0.348 0.000 2.218 39 W HA 0.540 5.197 4.660 -0.006 0.000 0.326 39 W C -1.359 175.420 176.519 0.434 0.000 1.276 39 W CA -0.058 57.473 57.345 0.310 0.000 1.210 39 W CB 0.436 30.101 29.460 0.340 0.000 1.143 39 W HN 0.801 nan 8.180 nan 0.000 0.563 40 H N 3.305 122.127 119.070 -0.414 0.000 2.974 40 H HA 0.256 4.810 4.556 -0.004 0.000 0.366 40 H C -0.347 174.709 175.328 -0.454 0.000 1.155 40 H CA -0.095 55.693 56.048 -0.433 0.000 1.186 40 H CB 1.749 31.520 29.762 0.016 0.000 1.799 40 H HN 0.544 nan 8.280 nan 0.000 0.541 41 T N 0.900 115.228 114.554 -0.377 0.000 2.788 41 T HA 0.265 4.613 4.350 -0.004 0.000 0.287 41 T C 0.588 175.530 174.700 0.403 0.000 1.007 41 T CA -0.641 61.377 62.100 -0.136 0.000 1.005 41 T CB 0.390 68.921 68.868 -0.561 0.000 1.012 41 T HN 0.193 nan 8.240 nan 0.000 0.530 42 F N 2.364 122.485 119.950 0.284 0.000 2.635 42 F HA 0.313 4.838 4.527 -0.004 0.000 0.379 42 F C 0.381 176.474 175.800 0.487 0.000 1.094 42 F CA -0.602 57.580 58.000 0.303 0.000 1.300 42 F CB -0.966 38.167 39.000 0.221 0.000 1.035 42 F HN 0.722 nan 8.300 nan 0.000 0.581 43 Y N -0.660 119.835 120.300 0.325 0.000 2.597 43 Y HA 0.672 5.220 4.550 -0.004 0.000 0.340 43 Y C 0.368 176.300 175.900 0.052 0.000 1.097 43 Y CA -1.469 56.729 58.100 0.165 0.000 1.037 43 Y CB 0.822 39.137 38.460 -0.241 0.000 1.305 43 Y HN 0.870 nan 8.280 nan 0.000 0.463 44 G N 1.403 110.307 108.800 0.173 0.000 2.793 44 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.334 44 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.334 44 G C 1.264 176.155 174.900 -0.016 0.000 1.186 44 G CA 1.807 46.928 45.100 0.036 0.000 0.960 44 G HN 1.898 nan 8.290 nan 0.000 0.562 45 A N 0.275 123.021 122.820 -0.124 0.000 2.121 45 A HA 0.150 4.467 4.320 -0.004 0.000 0.218 45 A C 1.983 179.468 177.584 -0.166 0.000 1.154 45 A CA 2.018 53.976 52.037 -0.131 0.000 0.679 45 A CB -0.391 18.513 19.000 -0.161 0.000 0.795 45 A HN 0.655 nan 8.150 nan 0.000 0.458 46 N N -1.266 117.309 118.700 -0.208 0.000 2.325 46 N HA 0.331 5.069 4.740 -0.004 0.000 0.182 46 N C 0.646 176.067 175.510 -0.149 0.000 1.088 46 N CA 0.323 53.147 53.050 -0.377 0.000 0.879 46 N CB 0.453 38.466 38.487 -0.789 0.000 0.983 46 N HN 0.569 nan 8.380 nan 0.000 0.471 47 G N 0.998 109.819 108.800 0.035 0.000 2.661 47 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.685 47 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.685 47 G C -1.641 173.458 174.900 0.331 0.000 1.298 47 G CA -0.811 44.385 45.100 0.159 0.000 0.855 47 G HN 0.169 nan 8.290 nan 0.000 0.560 48 D N 1.776 122.364 120.400 0.313 0.000 2.551 48 D HA 0.385 5.023 4.640 -0.004 0.000 0.294 48 D C -2.320 174.111 176.300 0.218 0.000 1.201 48 D CA -0.826 53.396 54.000 0.369 0.000 0.941 48 D CB 1.154 42.181 40.800 0.378 0.000 0.995 48 D HN 0.255 nan 8.370 nan 0.000 0.502 49 P HA 0.066 nan 4.420 nan 0.000 0.267 49 P C 0.169 177.590 177.300 0.201 0.000 1.209 49 P CA 0.017 63.260 63.100 0.239 0.000 0.763 49 P CB 1.086 32.977 31.700 0.318 0.000 0.816 50 K N 4.680 125.108 120.400 0.046 0.000 2.138 50 K HA 0.345 4.662 4.320 -0.004 0.000 0.251 50 K C -2.008 174.430 176.600 -0.269 0.000 1.015 50 K CA -1.553 54.699 56.287 -0.058 0.000 0.917 50 K CB -0.358 32.091 32.500 -0.085 0.000 1.021 50 K HN 0.365 nan 8.250 nan 0.000 0.485 51 P HA 0.191 nan 4.420 nan 0.000 0.274 51 P C -2.554 174.571 177.300 -0.293 0.000 1.256 51 P CA -1.393 61.383 63.100 -0.539 0.000 0.795 51 P CB -0.369 31.219 31.700 -0.186 0.000 1.038 52 P HA 0.129 nan 4.420 nan 0.000 0.269 52 P C -0.511 176.567 177.300 -0.370 0.000 1.209 52 P CA 0.708 63.681 63.100 -0.211 0.000 0.776 52 P CB 0.176 31.819 31.700 -0.095 0.000 0.876 53 H N 0.031 119.155 119.070 0.090 0.000 2.747 53 H HA 0.555 5.109 4.556 -0.003 0.000 0.371 53 H C -0.429 175.018 175.328 0.199 0.000 1.161 53 H CA -0.260 55.887 56.048 0.165 0.000 1.167 53 H CB 2.106 32.002 29.762 0.222 0.000 1.732 53 H HN 0.259 nan 8.280 nan 0.000 0.544 54 T N 1.789 116.543 114.554 0.334 0.000 2.912 54 T HA 0.242 4.590 4.350 -0.004 0.000 0.299 54 T C -1.387 173.355 174.700 0.070 0.000 1.052 54 T CA -0.624 61.569 62.100 0.156 0.000 0.996 54 T CB 1.585 70.447 68.868 -0.010 0.000 1.070 54 T HN 0.403 nan 8.240 nan 0.000 0.465 55 Y N 2.151 122.402 120.300 -0.081 0.000 2.332 55 Y HA 0.489 5.036 4.550 -0.005 0.000 0.326 55 Y C -0.301 175.513 175.900 -0.142 0.000 0.978 55 Y CA -0.483 57.482 58.100 -0.226 0.000 1.205 55 Y CB 1.141 39.480 38.460 -0.202 0.000 1.131 55 Y HN 0.616 nan 8.280 nan 0.000 0.462 56 T N 7.028 121.455 114.554 -0.211 0.000 2.824 56 T HA 0.627 4.974 4.350 -0.004 0.000 0.280 56 T C -0.516 174.172 174.700 -0.021 0.000 0.995 56 T CA -0.454 61.618 62.100 -0.047 0.000 1.009 56 T CB 1.016 69.861 68.868 -0.038 0.000 0.955 56 T HN 0.441 nan 8.240 nan 0.000 0.452 57 I N 2.447 123.048 120.570 0.053 0.000 2.509 57 I HA 0.381 4.548 4.170 -0.004 0.000 0.293 57 I C -0.645 175.381 176.117 -0.151 0.000 1.020 57 I CA -0.751 60.487 61.300 -0.103 0.000 1.088 57 I CB 1.955 39.751 38.000 -0.339 0.000 1.267 57 I HN 0.502 nan 8.210 nan 0.000 0.430 58 D N 6.648 126.899 120.400 -0.249 0.000 2.453 58 D HA 0.354 4.991 4.640 -0.004 0.000 0.238 58 D C 0.169 176.200 176.300 -0.449 0.000 1.088 58 D CA -0.419 53.320 54.000 -0.435 0.000 0.854 58 D CB 1.332 41.958 40.800 -0.290 0.000 1.076 58 D HN 0.452 nan 8.370 nan 0.000 0.533 59 M N 2.644 121.900 119.600 -0.572 0.000 2.561 59 M HA 0.031 4.509 4.480 -0.004 0.000 0.238 59 M C 0.975 177.187 176.300 -0.147 0.000 1.131 59 M CA -0.087 54.941 55.300 -0.454 0.000 1.046 59 M CB 0.098 32.423 32.600 -0.458 0.000 1.532 59 M HN 0.311 nan 8.290 nan 0.000 0.497 60 K N -1.220 119.038 120.400 -0.236 0.000 3.507 60 K HA -0.196 4.121 4.320 -0.004 0.000 0.287 60 K C 0.680 177.213 176.600 -0.112 0.000 0.922 60 K CA 2.053 58.256 56.287 -0.139 0.000 1.216 60 K CB -1.656 30.832 32.500 -0.018 0.000 1.428 60 K HN 0.506 nan 8.250 nan 0.000 0.453 61 T N -0.234 114.261 114.554 -0.097 0.000 2.888 61 T HA 0.463 4.811 4.350 -0.004 0.000 0.288 61 T C -0.888 173.765 174.700 -0.078 0.000 1.063 61 T CA -0.162 61.904 62.100 -0.058 0.000 1.010 61 T CB 1.973 70.837 68.868 -0.007 0.000 1.214 61 T HN 0.054 nan 8.240 nan 0.000 0.533 62 T N 3.657 118.184 114.554 -0.045 0.000 2.744 62 T HA 0.515 4.862 4.350 -0.004 0.000 0.291 62 T C -0.610 174.078 174.700 -0.019 0.000 0.957 62 T CA -0.624 61.453 62.100 -0.040 0.000 1.002 62 T CB 0.745 69.593 68.868 -0.032 0.000 0.919 62 T HN 0.477 nan 8.240 nan 0.000 0.468 63 Q N 2.323 122.115 119.800 -0.014 0.000 2.433 63 Q HA 0.376 4.713 4.340 -0.004 0.000 0.279 63 Q C -0.696 175.311 176.000 0.012 0.000 1.105 63 Q CA -1.119 54.693 55.803 0.015 0.000 0.815 63 Q CB 1.370 30.136 28.738 0.046 0.000 1.403 63 Q HN 0.380 nan 8.270 nan 0.000 0.435 64 N N 1.188 119.905 118.700 0.029 0.000 2.819 64 N HA 0.110 4.847 4.740 -0.004 0.000 0.284 64 N C -0.480 175.080 175.510 0.083 0.000 1.196 64 N CA 0.139 53.210 53.050 0.036 0.000 1.114 64 N CB 0.023 38.555 38.487 0.074 0.000 1.437 64 N HN 0.264 nan 8.380 nan 0.000 0.518 65 V N 2.164 122.145 119.914 0.110 0.000 2.715 65 V HA 0.083 4.201 4.120 -0.004 0.000 0.299 65 V C 1.312 177.517 176.094 0.185 0.000 1.054 65 V CA -0.316 62.096 62.300 0.186 0.000 1.077 65 V CB 1.077 33.062 31.823 0.270 0.000 0.972 65 V HN 0.627 nan 8.190 nan 0.000 0.484 66 N N 1.623 120.329 118.700 0.010 0.000 2.143 66 N HA 0.351 5.089 4.740 -0.004 0.000 0.229 66 N C -0.093 174.919 175.510 -0.829 0.000 1.294 66 N CA 0.538 53.416 53.050 -0.286 0.000 0.883 66 N CB 1.503 39.916 38.487 -0.123 0.000 1.148 66 N HN 0.884 nan 8.380 nan 0.000 0.511 67 G N 0.102 108.493 108.800 -0.681 0.000 2.322 67 G HA2 0.478 4.435 3.960 -0.004 0.000 0.295 67 G HA3 0.478 4.435 3.960 -0.004 0.000 0.295 67 G C -2.533 172.580 174.900 0.355 0.000 1.369 67 G CA -0.362 44.442 45.100 -0.495 0.000 0.821 67 G HN 0.533 nan 8.290 nan 0.000 0.536 68 L N -1.205 120.299 121.223 0.469 0.000 2.518 68 L HA 0.974 5.311 4.340 -0.004 0.000 0.257 68 L C -0.440 176.736 176.870 0.510 0.000 0.980 68 L CA -1.121 54.081 54.840 0.602 0.000 0.837 68 L CB 1.524 43.874 42.059 0.485 0.000 1.410 68 L HN 1.356 nan 8.230 nan 0.000 0.410 69 S N 2.844 118.800 115.700 0.426 0.000 2.542 69 S HA 0.896 5.364 4.470 -0.004 0.000 0.293 69 S C -0.607 173.920 174.600 -0.123 0.000 1.089 69 S CA -0.658 57.526 58.200 -0.025 0.000 0.961 69 S CB 1.912 65.063 63.200 -0.081 0.000 1.062 69 S HN 1.027 nan 8.310 nan 0.000 0.483 70 M N 3.335 122.697 119.600 -0.397 0.000 2.067 70 M HA 0.443 4.921 4.480 -0.004 0.000 0.286 70 M C -2.205 173.849 176.300 -0.410 0.000 0.922 70 M CA -1.031 54.071 55.300 -0.329 0.000 0.937 70 M CB 1.149 33.542 32.600 -0.345 0.000 1.550 70 M HN 0.855 nan 8.290 nan 0.000 0.433 71 L N 9.304 130.378 121.223 -0.249 0.000 2.265 71 L HA 0.650 4.987 4.340 -0.004 0.000 0.288 71 L C -2.371 174.404 176.870 -0.159 0.000 1.058 71 L CA -1.068 53.634 54.840 -0.230 0.000 0.809 71 L CB 0.904 42.877 42.059 -0.144 0.000 1.179 71 L HN 0.429 nan 8.230 nan 0.000 0.429 72 P HA 0.129 nan 4.420 nan 0.000 0.273 72 P C -1.276 176.005 177.300 -0.032 0.000 1.250 72 P CA -0.522 62.507 63.100 -0.117 0.000 0.793 72 P CB 0.239 31.754 31.700 -0.307 0.000 1.011 73 R N 1.433 121.920 120.500 -0.021 0.000 2.502 73 R HA 0.016 4.353 4.340 -0.004 0.000 0.292 73 R C 0.134 176.418 176.300 -0.027 0.000 0.998 73 R CA 0.281 56.251 56.100 -0.217 0.000 1.056 73 R CB -0.271 29.619 30.300 -0.685 0.000 0.939 73 R HN 0.359 nan 8.270 nan 0.000 0.411 74 Q N 2.259 122.055 119.800 -0.006 0.000 2.204 74 Q HA -0.025 4.313 4.340 -0.004 0.000 0.209 74 Q C -0.094 175.930 176.000 0.040 0.000 0.861 74 Q CA 0.223 56.048 55.803 0.036 0.000 0.971 74 Q CB 0.703 29.462 28.738 0.036 0.000 1.095 74 Q HN 0.816 nan 8.270 nan 0.000 0.486 75 D N -0.752 119.655 120.400 0.012 0.000 2.325 75 D HA 0.043 4.680 4.640 -0.004 0.000 0.234 75 D C 1.137 177.434 176.300 -0.004 0.000 1.122 75 D CA 0.548 54.563 54.000 0.024 0.000 0.850 75 D CB 0.070 40.908 40.800 0.065 0.000 0.921 75 D HN 0.278 nan 8.370 nan 0.000 0.513 76 G N 0.667 109.471 108.800 0.006 0.000 2.205 76 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.261 76 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.261 76 G C 0.127 174.981 174.900 -0.077 0.000 0.980 76 G CA 0.213 45.312 45.100 -0.003 0.000 0.632 76 G HN 0.640 nan 8.290 nan 0.000 0.533 77 N N 0.144 118.754 118.700 -0.150 0.000 2.443 77 N HA 0.367 5.105 4.740 -0.004 0.000 0.295 77 N C 1.149 176.323 175.510 -0.560 0.000 1.076 77 N CA -0.274 52.600 53.050 -0.293 0.000 0.919 77 N CB 0.870 39.206 38.487 -0.252 0.000 1.176 77 N HN 0.370 nan 8.380 nan 0.000 0.487 78 Q N 1.019 120.311 119.800 -0.847 0.000 2.354 78 Q HA 0.066 4.403 4.340 -0.004 0.000 0.203 78 Q C -0.339 174.951 176.000 -1.183 0.000 0.933 78 Q CA 0.232 55.014 55.803 -1.702 0.000 0.901 78 Q CB 0.053 27.997 28.738 -1.323 0.000 1.007 78 Q HN 0.542 nan 8.270 nan 0.000 0.495 79 N N 1.041 119.397 118.700 -0.573 0.000 2.315 79 N HA 0.005 4.742 4.740 -0.004 0.000 0.270 79 N C 0.744 176.136 175.510 -0.198 0.000 1.329 79 N CA 1.449 54.373 53.050 -0.209 0.000 0.860 79 N CB 0.570 38.926 38.487 -0.218 0.000 1.095 79 N HN 0.456 nan 8.380 nan 0.000 0.487 80 G N 1.064 109.853 108.800 -0.019 0.000 2.176 80 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.232 80 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.232 80 G C -0.505 174.441 174.900 0.077 0.000 0.986 80 G CA -0.570 44.483 45.100 -0.078 0.000 0.643 80 G HN 0.475 nan 8.290 nan 0.000 0.522 81 W N 1.722 122.986 121.300 -0.060 0.000 2.489 81 W HA 0.517 5.174 4.660 -0.005 0.000 0.327 81 W C 1.031 177.571 176.519 0.035 0.000 1.436 81 W CA -1.092 56.231 57.345 -0.036 0.000 1.315 81 W CB -0.430 29.000 29.460 -0.050 0.000 1.373 81 W HN 0.166 nan 8.180 nan 0.000 0.557 82 I N 4.637 125.387 120.570 0.301 0.000 2.517 82 I HA 0.114 4.281 4.170 -0.004 0.000 0.285 82 I C 1.307 177.624 176.117 0.334 0.000 1.106 82 I CA 0.380 61.864 61.300 0.306 0.000 1.402 82 I CB 0.245 38.469 38.000 0.373 0.000 1.399 82 I HN 0.537 nan 8.210 nan 0.000 0.535 83 G N 6.648 115.597 108.800 0.247 0.000 2.756 83 G HA2 0.193 4.151 3.960 -0.004 0.000 0.203 83 G HA3 0.193 4.151 3.960 -0.004 0.000 0.203 83 G C 0.377 175.401 174.900 0.206 0.000 2.015 83 G CA -0.515 44.715 45.100 0.216 0.000 0.835 83 G HN 0.504 nan 8.290 nan 0.000 0.648 84 R N 1.566 122.133 120.500 0.111 0.000 2.570 84 R HA 0.311 4.649 4.340 -0.004 0.000 0.277 84 R C -0.137 176.180 176.300 0.029 0.000 1.039 84 R CA 0.271 56.378 56.100 0.012 0.000 1.065 84 R CB 0.229 30.525 30.300 -0.007 0.000 0.964 84 R HN 0.772 nan 8.270 nan 0.000 0.428 85 H N -0.095 118.859 119.070 -0.194 0.000 2.960 85 H HA 0.486 5.041 4.556 -0.002 0.000 0.323 85 H C -1.159 174.063 175.328 -0.177 0.000 1.326 85 H CA -1.148 54.782 56.048 -0.198 0.000 1.124 85 H CB 1.782 31.303 29.762 -0.401 0.000 1.853 85 H HN 0.546 nan 8.280 nan 0.000 0.536 86 E N 0.779 120.947 120.200 -0.054 0.000 2.308 86 E HA 0.468 4.815 4.350 -0.004 0.000 0.275 86 E C -1.280 175.283 176.600 -0.061 0.000 0.890 86 E CA -0.986 55.333 56.400 -0.135 0.000 0.754 86 E CB 3.575 33.237 29.700 -0.064 0.000 1.207 86 E HN 0.299 nan 8.360 nan 0.000 0.426 87 V N 2.736 122.523 119.914 -0.212 0.000 2.555 87 V HA 0.487 4.605 4.120 -0.004 0.000 0.302 87 V C -1.228 174.669 176.094 -0.328 0.000 1.038 87 V CA -0.695 61.541 62.300 -0.106 0.000 0.887 87 V CB 0.761 32.566 31.823 -0.031 0.000 0.991 87 V HN 0.570 nan 8.190 nan 0.000 0.434 88 Y N 3.689 123.969 120.300 -0.032 0.000 2.545 88 Y HA 0.751 5.296 4.550 -0.008 0.000 0.348 88 Y C -0.226 175.831 175.900 0.262 0.000 1.002 88 Y CA -0.907 57.246 58.100 0.088 0.000 1.039 88 Y CB 1.929 40.466 38.460 0.128 0.000 1.271 88 Y HN 0.370 nan 8.280 nan 0.000 0.467 89 L N 1.344 122.842 121.223 0.460 0.000 2.354 89 L HA 0.803 5.140 4.340 -0.004 0.000 0.264 89 L C -0.566 176.429 176.870 0.207 0.000 1.008 89 L CA -0.832 54.203 54.840 0.325 0.000 0.819 89 L CB 2.333 44.466 42.059 0.123 0.000 1.339 89 L HN 0.617 nan 8.230 nan 0.000 0.420 90 S N -0.538 115.123 115.700 -0.066 0.000 2.533 90 S HA 0.284 4.752 4.470 -0.004 0.000 0.271 90 S C -0.038 174.445 174.600 -0.194 0.000 1.143 90 S CA -0.333 57.586 58.200 -0.468 0.000 0.891 90 S CB 2.082 64.331 63.200 -1.585 0.000 1.105 90 S HN 0.574 nan 8.310 nan 0.000 0.468 91 S N 1.234 116.815 115.700 -0.198 0.000 2.517 91 S HA 0.058 4.525 4.470 -0.004 0.000 0.214 91 S C 0.936 175.513 174.600 -0.038 0.000 0.991 91 S CA 0.969 59.146 58.200 -0.038 0.000 0.906 91 S CB -0.028 63.134 63.200 -0.063 0.000 0.789 91 S HN 0.837 nan 8.310 nan 0.000 0.513 92 D N -1.385 118.796 120.400 -0.364 0.000 2.473 92 D HA 0.254 4.891 4.640 -0.004 0.000 0.242 92 D C 1.299 177.001 176.300 -0.998 0.000 1.106 92 D CA 1.051 54.771 54.000 -0.467 0.000 0.854 92 D CB -0.393 40.223 40.800 -0.308 0.000 1.192 92 D HN 0.319 nan 8.370 nan 0.000 0.503 93 G N -0.553 107.348 108.800 -1.499 0.000 2.213 93 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.236 93 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.236 93 G C 1.125 175.609 174.900 -0.694 0.000 0.991 93 G CA 0.838 45.075 45.100 -1.438 0.000 0.629 93 G HN 0.442 nan 8.290 nan 0.000 0.517 94 T N -0.043 114.121 114.554 -0.649 0.000 3.085 94 T HA 0.203 4.551 4.350 -0.004 0.000 0.241 94 T C 0.728 175.222 174.700 -0.342 0.000 0.988 94 T CA 0.482 62.396 62.100 -0.311 0.000 1.117 94 T CB 0.163 68.916 68.868 -0.192 0.000 0.978 94 T HN 0.412 nan 8.240 nan 0.000 0.454 95 N N 0.666 119.078 118.700 -0.480 0.000 2.462 95 N HA 0.174 4.911 4.740 -0.004 0.000 0.242 95 N C -0.577 174.622 175.510 -0.518 0.000 1.010 95 N CA -0.238 52.618 53.050 -0.322 0.000 0.939 95 N CB 1.203 39.570 38.487 -0.200 0.000 1.127 95 N HN 0.366 nan 8.380 nan 0.000 0.509 96 W N 2.251 123.512 121.300 -0.065 0.000 2.640 96 W HA 0.199 4.854 4.660 -0.008 0.000 0.271 96 W C 1.675 178.259 176.519 0.109 0.000 1.218 96 W CA 0.802 58.146 57.345 -0.002 0.000 1.382 96 W CB 0.104 29.493 29.460 -0.118 0.000 1.067 96 W HN 0.719 nan 8.180 nan 0.000 0.590 97 G N 0.608 109.582 108.800 0.289 0.000 2.539 97 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.256 97 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.256 97 G C -0.068 175.023 174.900 0.319 0.000 1.233 97 G CA -0.126 45.108 45.100 0.223 0.000 0.936 97 G HN 0.059 nan 8.290 nan 0.000 0.571 98 S N 2.486 118.302 115.700 0.194 0.000 2.586 98 S HA 0.632 5.100 4.470 -0.004 0.000 0.274 98 S C -2.032 172.537 174.600 -0.051 0.000 1.281 98 S CA -0.550 57.721 58.200 0.118 0.000 1.035 98 S CB 1.167 64.407 63.200 0.066 0.000 0.962 98 S HN 0.607 nan 8.310 nan 0.000 0.512 99 P HA 0.015 nan 4.420 nan 0.000 0.265 99 P C 0.854 177.952 177.300 -0.336 0.000 1.193 99 P CA -0.194 62.486 63.100 -0.700 0.000 0.765 99 P CB 0.295 31.570 31.700 -0.707 0.000 0.823 100 V N 0.213 119.902 119.914 -0.375 0.000 2.951 100 V HA 0.380 4.497 4.120 -0.004 0.000 0.255 100 V C 0.653 176.600 176.094 -0.245 0.000 1.088 100 V CA 1.176 63.279 62.300 -0.328 0.000 1.109 100 V CB -1.063 30.399 31.823 -0.602 0.000 0.724 100 V HN 0.628 nan 8.190 nan 0.000 0.471 101 A N -0.154 122.512 122.820 -0.257 0.000 2.604 101 A HA 0.844 5.161 4.320 -0.004 0.000 0.295 101 A C -0.433 177.045 177.584 -0.177 0.000 1.067 101 A CA 0.208 52.186 52.037 -0.099 0.000 0.683 101 A CB 1.513 20.573 19.000 0.099 0.000 1.281 101 A HN 1.379 nan 8.150 nan 0.000 0.407 102 S N -0.341 115.242 115.700 -0.194 0.000 2.615 102 S HA 0.973 5.440 4.470 -0.004 0.000 0.268 102 S C -0.037 174.322 174.600 -0.403 0.000 1.146 102 S CA 0.385 58.365 58.200 -0.367 0.000 0.818 102 S CB 0.863 63.922 63.200 -0.235 0.000 1.111 102 S HN 2.911 nan 8.310 nan 0.000 0.465 103 G N 0.492 108.952 108.800 -0.565 0.000 2.288 103 G HA2 0.417 4.374 3.960 -0.004 0.000 0.227 103 G HA3 0.417 4.374 3.960 -0.004 0.000 0.227 103 G C -1.176 173.462 174.900 -0.437 0.000 1.339 103 G CA -0.104 44.800 45.100 -0.327 0.000 1.057 103 G HN 1.551 nan 8.290 nan 0.000 0.470 104 S N -0.711 114.913 115.700 -0.128 0.000 2.549 104 S HA 0.727 5.194 4.470 -0.004 0.000 0.280 104 S C -1.514 173.226 174.600 0.232 0.000 1.109 104 S CA -0.499 57.726 58.200 0.042 0.000 0.905 104 S CB 1.689 64.964 63.200 0.125 0.000 1.081 104 S HN 0.553 nan 8.310 nan 0.000 0.477 105 W N 1.940 123.391 121.300 0.252 0.000 2.496 105 W HA 0.502 5.163 4.660 0.000 0.000 0.327 105 W C -0.218 176.356 176.519 0.091 0.000 1.086 105 W CA -1.956 55.461 57.345 0.121 0.000 1.222 105 W CB 0.593 30.043 29.460 -0.016 0.000 1.304 105 W HN 0.614 nan 8.180 nan 0.000 0.547 106 F N 2.296 122.345 119.950 0.166 0.000 2.506 106 F HA 0.387 4.911 4.527 -0.005 0.000 0.351 106 F C 0.718 176.484 175.800 -0.056 0.000 1.136 106 F CA -0.260 57.762 58.000 0.036 0.000 1.298 106 F CB 0.762 39.741 39.000 -0.034 0.000 1.145 106 F HN 0.365 nan 8.300 nan 0.000 0.593 107 A N 5.300 127.660 122.820 -0.767 0.000 2.805 107 A HA 0.400 4.717 4.320 -0.004 0.000 0.301 107 A C -0.849 176.357 177.584 -0.630 0.000 1.557 107 A CA 0.127 51.867 52.037 -0.495 0.000 1.254 107 A CB -1.140 17.734 19.000 -0.211 0.000 1.114 107 A HN 0.763 nan 8.150 nan 0.000 0.553 108 D N -0.538 119.360 120.400 -0.837 0.000 2.692 108 D HA 0.233 4.871 4.640 -0.004 0.000 0.303 108 D C 0.117 175.605 176.300 -1.353 0.000 1.278 108 D CA 0.196 53.703 54.000 -0.823 0.000 0.852 108 D CB 0.174 40.904 40.800 -0.115 0.000 1.375 108 D HN 0.197 nan 8.370 nan 0.000 0.453 109 S N -1.484 113.762 115.700 -0.756 0.000 2.582 109 S HA 0.249 4.717 4.470 -0.004 0.000 0.234 109 S C 0.576 174.959 174.600 -0.362 0.000 0.961 109 S CA 0.078 57.952 58.200 -0.544 0.000 0.953 109 S CB -1.113 62.037 63.200 -0.084 0.000 0.800 109 S HN 0.746 nan 8.310 nan 0.000 0.471 110 T N 0.478 114.807 114.554 -0.374 0.000 2.868 110 T HA 0.367 4.714 4.350 -0.004 0.000 0.292 110 T C 0.161 174.616 174.700 -0.408 0.000 1.028 110 T CA -0.437 61.481 62.100 -0.304 0.000 1.059 110 T CB 0.505 69.219 68.868 -0.257 0.000 0.991 110 T HN 0.185 nan 8.240 nan 0.000 0.531 111 T N 3.704 118.035 114.554 -0.372 0.000 2.902 111 T HA 0.230 4.578 4.350 -0.004 0.000 0.301 111 T C 0.227 174.485 174.700 -0.737 0.000 1.012 111 T CA -0.511 61.266 62.100 -0.539 0.000 1.151 111 T CB 0.145 68.712 68.868 -0.501 0.000 0.946 111 T HN 0.425 nan 8.240 nan 0.000 0.542 112 K N 2.430 122.235 120.400 -0.992 0.000 2.156 112 K HA 0.551 4.868 4.320 -0.004 0.000 0.254 112 K C -0.891 175.068 176.600 -1.068 0.000 0.950 112 K CA -0.584 54.972 56.287 -1.219 0.000 0.849 112 K CB 1.414 32.593 32.500 -2.201 0.000 1.100 112 K HN 0.567 nan 8.250 nan 0.000 0.434 113 Y N -1.036 119.059 120.300 -0.342 0.000 2.602 113 Y HA 0.400 4.947 4.550 -0.005 0.000 0.342 113 Y C -0.038 176.088 175.900 0.377 0.000 1.029 113 Y CA -0.904 57.200 58.100 0.007 0.000 1.080 113 Y CB 2.258 40.684 38.460 -0.057 0.000 1.284 113 Y HN 0.331 nan 8.280 nan 0.000 0.485 114 S N 1.983 118.012 115.700 0.549 0.000 2.774 114 S HA 0.377 4.845 4.470 -0.004 0.000 0.297 114 S C -1.240 173.545 174.600 0.308 0.000 1.143 114 S CA -0.972 57.555 58.200 0.545 0.000 1.090 114 S CB 0.214 63.806 63.200 0.654 0.000 1.019 114 S HN 0.457 nan 8.310 nan 0.000 0.482 115 N N 3.156 121.975 118.700 0.198 0.000 2.421 115 N HA 0.701 5.438 4.740 -0.004 0.000 0.285 115 N C -0.810 174.732 175.510 0.054 0.000 1.027 115 N CA -0.237 52.774 53.050 -0.065 0.000 0.918 115 N CB 1.135 39.590 38.487 -0.052 0.000 1.152 115 N HN 0.570 nan 8.380 nan 0.000 0.485 116 F N -1.529 118.469 119.950 0.081 0.000 2.685 116 F HA 0.519 5.044 4.527 -0.002 0.000 0.315 116 F C 0.151 175.987 175.800 0.061 0.000 1.126 116 F CA -1.263 56.781 58.000 0.074 0.000 0.950 116 F CB 0.737 39.791 39.000 0.090 0.000 1.360 116 F HN -0.013 nan 8.300 nan 0.000 0.469 117 E N 0.979 121.381 120.200 0.336 0.000 2.398 117 E HA 0.160 4.508 4.350 -0.004 0.000 0.263 117 E C -0.339 176.429 176.600 0.281 0.000 1.046 117 E CA -0.033 56.496 56.400 0.215 0.000 0.908 117 E CB 0.873 30.704 29.700 0.219 0.000 0.963 117 E HN 0.642 nan 8.360 nan 0.000 0.431 118 T N 3.014 117.690 114.554 0.204 0.000 2.934 118 T HA 0.132 4.480 4.350 -0.004 0.000 0.306 118 T C 0.582 175.468 174.700 0.309 0.000 1.042 118 T CA 0.434 62.684 62.100 0.250 0.000 1.145 118 T CB 0.339 69.356 68.868 0.248 0.000 0.982 118 T HN 0.285 nan 8.240 nan 0.000 0.544 119 R N 3.449 124.057 120.500 0.179 0.000 2.510 119 R HA 0.323 4.660 4.340 -0.004 0.000 0.287 119 R C -3.059 173.168 176.300 -0.122 0.000 1.084 119 R CA -1.994 54.101 56.100 -0.007 0.000 0.934 119 R CB 1.524 31.885 30.300 0.103 0.000 1.201 119 R HN 0.305 nan 8.270 nan 0.000 0.431 120 P HA 0.124 nan 4.420 nan 0.000 0.262 120 P C -1.371 175.868 177.300 -0.103 0.000 1.199 120 P CA 0.234 63.187 63.100 -0.245 0.000 0.763 120 P CB 1.198 32.699 31.700 -0.333 0.000 0.790 121 A N 3.474 126.270 122.820 -0.039 0.000 2.612 121 A HA 0.564 4.881 4.320 -0.004 0.000 0.293 121 A C 0.555 178.127 177.584 -0.019 0.000 1.075 121 A CA -0.636 51.399 52.037 -0.003 0.000 0.680 121 A CB 1.488 20.514 19.000 0.042 0.000 1.279 121 A HN 0.452 nan 8.150 nan 0.000 0.411 122 R N -0.614 119.874 120.500 -0.020 0.000 2.191 122 R HA 0.241 4.579 4.340 -0.004 0.000 0.196 122 R C -0.839 175.250 176.300 -0.352 0.000 0.991 122 R CA 0.661 56.653 56.100 -0.180 0.000 1.075 122 R CB 0.170 30.355 30.300 -0.193 0.000 1.040 122 R HN 0.677 nan 8.270 nan 0.000 0.526 123 Y N 0.234 120.475 120.300 -0.099 0.000 2.409 123 Y HA 0.518 5.066 4.550 -0.004 0.000 0.339 123 Y C -0.288 175.702 175.900 0.151 0.000 1.033 123 Y CA -1.068 57.022 58.100 -0.018 0.000 1.094 123 Y CB 2.048 40.480 38.460 -0.047 0.000 1.210 123 Y HN -0.306 nan 8.280 nan 0.000 0.456 124 V N 3.257 123.382 119.914 0.351 0.000 2.823 124 V HA 0.677 4.794 4.120 -0.004 0.000 0.312 124 V C -0.784 175.487 176.094 0.295 0.000 1.072 124 V CA -1.212 61.281 62.300 0.322 0.000 0.937 124 V CB 2.357 34.257 31.823 0.128 0.000 1.013 124 V HN 0.759 nan 8.190 nan 0.000 0.430 125 R N 2.765 123.370 120.500 0.175 0.000 2.522 125 R HA 0.654 4.992 4.340 -0.004 0.000 0.283 125 R C -2.327 174.031 176.300 0.097 0.000 1.074 125 R CA -0.639 55.434 56.100 -0.045 0.000 0.925 125 R CB 1.733 31.637 30.300 -0.661 0.000 1.205 125 R HN 0.628 nan 8.270 nan 0.000 0.436 126 L N 5.346 126.651 121.223 0.136 0.000 2.305 126 L HA 0.523 4.860 4.340 -0.004 0.000 0.284 126 L C -1.487 175.492 176.870 0.181 0.000 1.013 126 L CA -0.482 54.472 54.840 0.190 0.000 0.819 126 L CB 1.964 44.158 42.059 0.225 0.000 1.227 126 L HN 0.399 nan 8.230 nan 0.000 0.417 127 V N 4.905 124.926 119.914 0.179 0.000 2.370 127 V HA 0.713 4.830 4.120 -0.004 0.000 0.279 127 V C 0.486 176.687 176.094 0.178 0.000 1.029 127 V CA -0.460 61.932 62.300 0.154 0.000 0.870 127 V CB 1.138 33.035 31.823 0.125 0.000 0.984 127 V HN 0.930 nan 8.190 nan 0.000 0.451 128 A N 5.606 128.550 122.820 0.206 0.000 2.294 128 A HA 0.580 4.897 4.320 -0.004 0.000 0.316 128 A C 0.852 178.509 177.584 0.121 0.000 1.359 128 A CA -0.381 51.779 52.037 0.205 0.000 0.956 128 A CB 0.020 19.184 19.000 0.273 0.000 1.155 128 A HN 0.698 nan 8.150 nan 0.000 0.544 129 I N 1.614 122.233 120.570 0.081 0.000 2.480 129 I HA -0.001 4.167 4.170 -0.004 0.000 0.251 129 I C 1.478 177.605 176.117 0.018 0.000 1.124 129 I CA 1.750 63.066 61.300 0.026 0.000 1.444 129 I CB -1.119 36.888 38.000 0.011 0.000 1.098 129 I HN 0.709 nan 8.210 nan 0.000 0.428 130 T N -1.812 112.773 114.554 0.051 0.000 2.865 130 T HA 0.458 4.805 4.350 -0.004 0.000 0.294 130 T C -0.515 174.235 174.700 0.085 0.000 1.119 130 T CA -0.745 61.382 62.100 0.045 0.000 1.007 130 T CB 3.240 72.128 68.868 0.034 0.000 1.225 130 T HN 0.023 nan 8.240 nan 0.000 0.515 131 E N 0.007 120.241 120.200 0.056 0.000 2.183 131 E HA 0.531 4.879 4.350 -0.004 0.000 0.271 131 E C 1.222 177.875 176.600 0.088 0.000 0.919 131 E CA -0.550 55.897 56.400 0.078 0.000 0.781 131 E CB 1.861 31.572 29.700 0.019 0.000 1.140 131 E HN 0.863 nan 8.360 nan 0.000 0.402 132 A N 4.296 127.207 122.820 0.152 0.000 2.009 132 A HA -0.249 4.068 4.320 -0.004 0.000 0.222 132 A C 1.261 178.899 177.584 0.090 0.000 1.175 132 A CA 2.262 54.391 52.037 0.153 0.000 0.651 132 A CB -0.305 18.861 19.000 0.278 0.000 0.815 132 A HN 0.684 nan 8.150 nan 0.000 0.459 133 N N -2.546 116.189 118.700 0.059 0.000 2.177 133 N HA 0.382 5.119 4.740 -0.004 0.000 0.218 133 N C 0.679 176.185 175.510 -0.006 0.000 1.182 133 N CA 0.773 53.836 53.050 0.021 0.000 0.882 133 N CB 0.960 39.449 38.487 0.003 0.000 1.052 133 N HN 0.586 nan 8.380 nan 0.000 0.519 134 G N 0.250 109.040 108.800 -0.017 0.000 2.132 134 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.228 134 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.228 134 G C -0.251 174.581 174.900 -0.114 0.000 1.000 134 G CA -0.254 44.818 45.100 -0.047 0.000 0.693 134 G HN 0.116 nan 8.290 nan 0.000 0.515 135 Q N -0.842 118.859 119.800 -0.166 0.000 2.212 135 Q HA 0.492 4.829 4.340 -0.004 0.000 0.238 135 Q C -1.431 174.274 176.000 -0.491 0.000 0.955 135 Q CA -2.130 53.440 55.803 -0.388 0.000 0.906 135 Q CB 1.221 29.734 28.738 -0.375 0.000 1.215 135 Q HN 0.167 nan 8.270 nan 0.000 0.478 136 P HA -0.039 nan 4.420 nan 0.000 0.224 136 P C -0.212 176.787 177.300 -0.501 0.000 1.157 136 P CA 0.805 63.497 63.100 -0.679 0.000 0.799 136 P CB 0.251 31.451 31.700 -0.834 0.000 0.809 137 W N -0.299 121.001 121.300 0.000 0.000 2.089 137 W HA 0.460 5.119 4.660 -0.003 0.000 0.362 137 W C -0.061 176.297 176.519 -0.269 0.000 1.362 137 W CA 0.201 57.406 57.345 -0.233 0.000 1.460 137 W CB -0.611 28.625 29.460 -0.374 0.000 1.204 137 W HN -0.312 nan 8.180 nan 0.000 0.657 138 T N 1.170 115.527 114.554 -0.327 0.000 3.071 138 T HA 0.347 4.695 4.350 -0.004 0.000 0.311 138 T C -0.816 173.428 174.700 -0.761 0.000 1.042 138 T CA -0.579 61.309 62.100 -0.354 0.000 1.028 138 T CB 1.500 70.285 68.868 -0.138 0.000 1.068 138 T HN 0.359 nan 8.240 nan 0.000 0.451 139 S N 2.687 118.094 115.700 -0.489 0.000 2.541 139 S HA 0.881 5.348 4.470 -0.004 0.000 0.280 139 S C -1.023 173.552 174.600 -0.041 0.000 1.112 139 S CA -0.896 57.078 58.200 -0.376 0.000 0.925 139 S CB 1.370 64.360 63.200 -0.351 0.000 1.067 139 S HN 0.638 nan 8.310 nan 0.000 0.479 140 I N 1.665 122.340 120.570 0.176 0.000 2.571 140 I HA 0.426 4.594 4.170 -0.004 0.000 0.286 140 I C 0.851 177.143 176.117 0.291 0.000 1.134 140 I CA -1.008 60.428 61.300 0.227 0.000 1.052 140 I CB 1.829 40.005 38.000 0.294 0.000 1.237 140 I HN 0.850 nan 8.210 nan 0.000 0.435 141 A N 4.776 127.711 122.820 0.192 0.000 1.841 141 A HA 0.108 4.425 4.320 -0.004 0.000 0.214 141 A C 0.729 178.409 177.584 0.160 0.000 1.195 141 A CA 1.496 53.674 52.037 0.235 0.000 0.611 141 A CB 0.091 19.174 19.000 0.138 0.000 0.835 141 A HN 0.643 nan 8.150 nan 0.000 0.443 142 E N -1.652 118.589 120.200 0.069 0.000 2.331 142 E HA 0.610 4.957 4.350 -0.004 0.000 0.275 142 E C -1.630 174.956 176.600 -0.022 0.000 0.895 142 E CA -0.359 56.058 56.400 0.028 0.000 0.753 142 E CB 1.966 31.670 29.700 0.007 0.000 1.216 142 E HN 0.354 nan 8.360 nan 0.000 0.434 143 I N 2.213 122.769 120.570 -0.023 0.000 2.499 143 I HA 0.394 4.561 4.170 -0.004 0.000 0.288 143 I C -1.163 174.999 176.117 0.075 0.000 1.048 143 I CA -0.411 60.875 61.300 -0.023 0.000 1.062 143 I CB 0.892 38.797 38.000 -0.158 0.000 1.238 143 I HN 0.249 nan 8.210 nan 0.000 0.426 144 N N 5.652 124.397 118.700 0.075 0.000 2.265 144 N HA 0.616 5.354 4.740 -0.004 0.000 0.300 144 N C -1.530 173.961 175.510 -0.031 0.000 1.148 144 N CA -0.464 52.581 53.050 -0.009 0.000 0.772 144 N CB 2.891 41.263 38.487 -0.192 0.000 1.434 144 N HN 0.226 nan 8.380 nan 0.000 0.481 145 V N 1.923 121.745 119.914 -0.152 0.000 2.656 145 V HA 0.578 4.695 4.120 -0.004 0.000 0.307 145 V C -0.975 174.828 176.094 -0.486 0.000 1.051 145 V CA -0.667 61.586 62.300 -0.079 0.000 0.893 145 V CB 1.220 33.115 31.823 0.120 0.000 0.999 145 V HN 0.451 nan 8.190 nan 0.000 0.426 146 F N 2.072 122.098 119.950 0.127 0.000 2.523 146 F HA 0.772 5.296 4.527 -0.005 0.000 0.329 146 F C 0.239 176.068 175.800 0.047 0.000 1.061 146 F CA -0.834 57.209 58.000 0.071 0.000 0.967 146 F CB 1.731 40.743 39.000 0.020 0.000 1.218 146 F HN 0.564 nan 8.300 nan 0.000 0.480 147 Q N 1.096 121.022 119.800 0.209 0.000 2.413 147 Q HA 0.886 5.223 4.340 -0.004 0.000 0.276 147 Q C -1.317 174.743 176.000 0.101 0.000 1.099 147 Q CA -1.449 54.431 55.803 0.128 0.000 0.814 147 Q CB 2.312 31.109 28.738 0.098 0.000 1.379 147 Q HN 0.778 nan 8.270 nan 0.000 0.436 148 A N 1.220 124.084 122.820 0.073 0.000 2.287 148 A HA 0.362 4.680 4.320 -0.004 0.000 0.273 148 A C 0.978 178.589 177.584 0.045 0.000 1.091 148 A CA -0.015 52.047 52.037 0.042 0.000 0.817 148 A CB 0.430 19.458 19.000 0.046 0.000 1.069 148 A HN 0.980 nan 8.150 nan 0.000 0.492 149 S N 0.011 115.725 115.700 0.022 0.000 2.402 149 S HA 0.078 4.545 4.470 -0.004 0.000 0.229 149 S C 0.776 175.397 174.600 0.034 0.000 1.021 149 S CA 0.930 59.144 58.200 0.023 0.000 0.974 149 S CB -0.691 62.512 63.200 0.004 0.000 0.800 149 S HN 1.956 nan 8.310 nan 0.000 0.484 150 S N -0.933 114.793 115.700 0.043 0.000 2.611 150 S HA 0.588 5.055 4.470 -0.004 0.000 0.268 150 S C -1.676 172.998 174.600 0.124 0.000 1.156 150 S CA -1.026 57.216 58.200 0.070 0.000 0.817 150 S CB 0.970 64.190 63.200 0.032 0.000 1.122 150 S HN 0.332 nan 8.310 nan 0.000 0.466 151 Y N 1.054 121.354 120.300 0.001 0.000 2.350 151 Y HA 0.669 5.215 4.550 -0.006 0.000 0.338 151 Y C -0.960 174.942 175.900 0.003 0.000 0.961 151 Y CA -0.246 57.858 58.100 0.006 0.000 1.100 151 Y CB 2.112 40.583 38.460 0.019 0.000 1.179 151 Y HN 0.875 nan 8.280 nan 0.000 0.454 152 T N 5.885 120.057 114.554 -0.636 0.000 2.864 152 T HA 0.661 5.009 4.350 -0.004 0.000 0.299 152 T C -0.308 173.891 174.700 -0.834 0.000 1.011 152 T CA -0.566 61.200 62.100 -0.556 0.000 0.975 152 T CB 0.886 69.605 68.868 -0.248 0.000 0.962 152 T HN 0.892 nan 8.240 nan 0.000 0.448 153 A N 5.313 127.686 122.820 -0.746 0.000 2.540 153 A HA 0.484 4.801 4.320 -0.004 0.000 0.239 153 A C -1.852 175.599 177.584 -0.222 0.000 1.061 153 A CA -0.903 50.867 52.037 -0.446 0.000 0.758 153 A CB -0.540 18.373 19.000 -0.143 0.000 0.991 153 A HN 0.544 nan 8.150 nan 0.000 0.502 154 P HA 0.089 nan 4.420 nan 0.000 0.267 154 P C -0.493 176.773 177.300 -0.057 0.000 1.200 154 P CA 0.132 63.203 63.100 -0.048 0.000 0.772 154 P CB 0.377 32.078 31.700 0.002 0.000 0.855 155 Q N 2.791 122.567 119.800 -0.039 0.000 2.299 155 Q HA 0.292 4.629 4.340 -0.004 0.000 0.246 155 Q C -2.068 173.895 176.000 -0.061 0.000 0.935 155 Q CA -1.737 54.041 55.803 -0.041 0.000 0.887 155 Q CB 0.097 28.822 28.738 -0.022 0.000 1.223 155 Q HN 0.358 nan 8.270 nan 0.000 0.439 156 P HA 0.043 nan 4.420 nan 0.000 0.271 156 P C 0.393 177.643 177.300 -0.083 0.000 1.216 156 P CA 0.438 63.478 63.100 -0.099 0.000 0.776 156 P CB 0.644 32.298 31.700 -0.077 0.000 0.881 157 G N 2.052 110.783 108.800 -0.115 0.000 2.176 157 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.253 157 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.253 157 G C 0.243 175.103 174.900 -0.066 0.000 0.979 157 G CA -0.024 45.026 45.100 -0.083 0.000 0.641 157 G HN 0.507 nan 8.290 nan 0.000 0.530 158 L N 0.988 122.178 121.223 -0.054 0.000 3.094 158 L HA 0.525 4.863 4.340 -0.004 0.000 0.254 158 L C 1.429 178.331 176.870 0.053 0.000 1.298 158 L CA -0.067 54.789 54.840 0.026 0.000 1.050 158 L CB -0.129 41.968 42.059 0.064 0.000 1.420 158 L HN 0.932 nan 8.230 nan 0.000 0.548 159 G N 1.280 110.008 108.800 -0.121 0.000 2.888 159 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.441 159 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.441 159 G C -0.568 174.137 174.900 -0.326 0.000 1.461 159 G CA -0.740 44.113 45.100 -0.412 0.000 0.897 159 G HN 0.318 nan 8.290 nan 0.000 0.547 160 R N -1.216 118.977 120.500 -0.511 0.000 2.673 160 R HA 0.441 4.778 4.340 -0.004 0.000 0.281 160 R C -1.181 174.996 176.300 -0.205 0.000 0.991 160 R CA -0.716 55.266 56.100 -0.197 0.000 0.896 160 R CB 1.606 31.838 30.300 -0.112 0.000 1.201 160 R HN 0.520 nan 8.270 nan 0.000 0.457 161 W N 0.694 122.066 121.300 0.120 0.000 2.438 161 W HA 0.581 5.240 4.660 -0.000 0.000 0.324 161 W C 0.714 177.292 176.519 0.098 0.000 1.119 161 W CA 0.543 57.990 57.345 0.171 0.000 1.221 161 W CB 1.944 31.521 29.460 0.195 0.000 1.253 161 W HN 0.876 nan 8.180 nan 0.000 0.555 162 G N 3.191 112.200 108.800 0.349 0.000 2.428 162 G HA2 0.022 3.979 3.960 -0.004 0.000 0.681 162 G HA3 0.022 3.979 3.960 -0.004 0.000 0.681 162 G C -2.922 172.055 174.900 0.129 0.000 1.340 162 G CA -1.453 43.781 45.100 0.222 0.000 0.915 162 G HN 0.267 nan 8.290 nan 0.000 0.645 163 P HA 0.500 nan 4.420 nan 0.000 0.297 163 P C -0.034 177.310 177.300 0.073 0.000 1.303 163 P CA -0.023 63.123 63.100 0.076 0.000 0.753 163 P CB 0.642 32.355 31.700 0.022 0.000 1.281 164 T N 0.724 115.316 114.554 0.063 0.000 2.837 164 T HA 0.410 4.757 4.350 -0.004 0.000 0.285 164 T C 0.002 174.672 174.700 -0.051 0.000 0.984 164 T CA -0.175 61.952 62.100 0.045 0.000 1.049 164 T CB 0.066 69.030 68.868 0.160 0.000 0.947 164 T HN 0.119 nan 8.240 nan 0.000 0.472 165 I N 3.746 124.228 120.570 -0.147 0.000 2.328 165 I HA 0.296 4.464 4.170 -0.004 0.000 0.287 165 I C 0.124 176.190 176.117 -0.085 0.000 1.012 165 I CA -1.350 59.810 61.300 -0.233 0.000 1.195 165 I CB 0.842 38.511 38.000 -0.553 0.000 1.350 165 I HN 0.509 nan 8.210 nan 0.000 0.464 166 D N 7.185 127.570 120.400 -0.025 0.000 2.350 166 D HA 0.507 5.145 4.640 -0.004 0.000 0.249 166 D C 0.052 176.427 176.300 0.125 0.000 1.119 166 D CA 0.069 54.147 54.000 0.130 0.000 0.886 166 D CB 1.842 42.746 40.800 0.173 0.000 1.195 166 D HN 0.302 nan 8.370 nan 0.000 0.437 167 L N 2.704 124.082 121.223 0.258 0.000 2.333 167 L HA 0.322 4.659 4.340 -0.004 0.000 0.263 167 L C -1.662 175.445 176.870 0.395 0.000 1.014 167 L CA -1.895 53.114 54.840 0.282 0.000 0.820 167 L CB 2.664 44.874 42.059 0.252 0.000 1.352 167 L HN 0.119 nan 8.230 nan 0.000 0.421 168 P HA 0.023 nan 4.420 nan 0.000 0.229 168 P C -0.155 177.375 177.300 0.384 0.000 1.160 168 P CA 0.978 64.333 63.100 0.424 0.000 0.777 168 P CB 0.216 32.186 31.700 0.449 0.000 0.814 169 I N -5.819 114.973 120.570 0.371 0.000 3.264 169 I HA 0.494 4.661 4.170 -0.004 0.000 0.315 169 I C -0.850 175.355 176.117 0.146 0.000 1.154 169 I CA -1.756 59.701 61.300 0.263 0.000 0.962 169 I CB 2.372 40.455 38.000 0.138 0.000 1.265 169 I HN -0.515 nan 8.210 nan 0.000 0.463 170 V N 3.398 123.246 119.914 -0.110 0.000 2.389 170 V HA 0.308 4.426 4.120 -0.004 0.000 0.264 170 V C -2.074 173.964 176.094 -0.094 0.000 1.049 170 V CA -1.290 60.879 62.300 -0.218 0.000 0.932 170 V CB 0.539 32.147 31.823 -0.359 0.000 1.011 170 V HN 0.594 nan 8.190 nan 0.000 0.475 171 P HA 0.206 nan 4.420 nan 0.000 0.252 171 P C 0.379 177.582 177.300 -0.161 0.000 1.727 171 P CA -0.035 63.037 63.100 -0.047 0.000 1.134 171 P CB 0.901 32.634 31.700 0.054 0.000 1.876 172 A N 2.573 125.248 122.820 -0.243 0.000 2.218 172 A HA 0.493 4.810 4.320 -0.004 0.000 0.209 172 A C 0.987 178.277 177.584 -0.489 0.000 1.168 172 A CA 0.405 52.221 52.037 -0.368 0.000 0.804 172 A CB 0.103 18.838 19.000 -0.441 0.000 0.834 172 A HN 0.499 nan 8.150 nan 0.000 0.482 173 A N -0.778 121.680 122.820 -0.603 0.000 2.459 173 A HA 0.767 5.084 4.320 -0.004 0.000 0.296 173 A C -0.491 176.543 177.584 -0.917 0.000 1.039 173 A CA 0.192 51.659 52.037 -0.950 0.000 0.698 173 A CB 0.975 19.031 19.000 -1.574 0.000 1.261 173 A HN 1.483 nan 8.150 nan 0.000 0.405 174 A N 0.658 123.103 122.820 -0.626 0.000 2.587 174 A HA 1.048 5.365 4.320 -0.004 0.000 0.293 174 A C -0.480 177.040 177.584 -0.107 0.000 1.087 174 A CA -0.032 51.837 52.037 -0.279 0.000 0.692 174 A CB 1.412 20.370 19.000 -0.071 0.000 1.291 174 A HN 2.653 nan 8.150 nan 0.000 0.407 175 A N 0.573 123.422 122.820 0.049 0.000 2.587 175 A HA 0.717 5.034 4.320 -0.004 0.000 0.293 175 A C -1.381 176.244 177.584 0.069 0.000 1.087 175 A CA -0.455 51.649 52.037 0.111 0.000 0.692 175 A CB 0.908 20.038 19.000 0.218 0.000 1.291 175 A HN 0.745 nan 8.150 nan 0.000 0.407 176 I N 1.538 122.164 120.570 0.093 0.000 2.331 176 I HA 0.240 4.408 4.170 -0.004 0.000 0.292 176 I C 0.098 176.215 176.117 0.000 0.000 0.998 176 I CA -0.145 61.205 61.300 0.084 0.000 1.267 176 I CB 0.936 39.086 38.000 0.250 0.000 1.386 176 I HN 0.724 nan 8.210 nan 0.000 0.476 177 E N 8.131 128.300 120.200 -0.052 0.000 2.129 177 E HA 0.151 4.499 4.350 -0.004 0.000 0.283 177 E C -1.696 174.727 176.600 -0.296 0.000 1.080 177 E CA -1.410 54.938 56.400 -0.088 0.000 0.867 177 E CB 0.681 30.385 29.700 0.006 0.000 1.056 177 E HN 0.356 nan 8.360 nan 0.000 0.404 178 P HA -0.224 nan 4.420 nan 0.000 0.216 178 P C 1.469 178.306 177.300 -0.772 0.000 1.150 178 P CA 1.444 63.856 63.100 -1.147 0.000 0.837 178 P CB 0.151 30.935 31.700 -1.526 0.000 0.786 179 T N -3.610 110.600 114.554 -0.574 0.000 2.896 179 T HA -0.071 4.277 4.350 -0.004 0.000 0.263 179 T C 1.951 176.526 174.700 -0.209 0.000 1.050 179 T CA 1.488 63.373 62.100 -0.360 0.000 1.140 179 T CB -1.095 67.606 68.868 -0.279 0.000 0.877 179 T HN 0.171 nan 8.240 nan 0.000 0.457 180 S N 0.424 116.016 115.700 -0.180 0.000 2.470 180 S HA 0.441 4.909 4.470 -0.004 0.000 0.222 180 S C 2.128 176.661 174.600 -0.111 0.000 1.024 180 S CA 0.628 58.757 58.200 -0.118 0.000 0.931 180 S CB -0.552 62.597 63.200 -0.084 0.000 0.791 180 S HN 1.256 nan 8.310 nan 0.000 0.513 181 G N 1.573 110.305 108.800 -0.113 0.000 2.179 181 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.260 181 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.260 181 G C 0.165 175.006 174.900 -0.099 0.000 0.977 181 G CA 0.106 45.170 45.100 -0.060 0.000 0.641 181 G HN 0.598 nan 8.290 nan 0.000 0.533 182 R N -0.194 120.238 120.500 -0.112 0.000 2.539 182 R HA 0.459 4.796 4.340 -0.004 0.000 0.275 182 R C 0.249 176.494 176.300 -0.092 0.000 1.077 182 R CA -0.324 55.698 56.100 -0.131 0.000 1.097 182 R CB 1.246 31.488 30.300 -0.097 0.000 1.018 182 R HN 0.091 nan 8.270 nan 0.000 0.483 183 V N 4.587 124.438 119.914 -0.105 0.000 2.385 183 V HA 0.136 4.254 4.120 -0.004 0.000 0.269 183 V C -0.151 175.927 176.094 -0.027 0.000 1.043 183 V CA -0.528 61.698 62.300 -0.124 0.000 0.906 183 V CB 0.841 32.433 31.823 -0.385 0.000 0.995 183 V HN 0.452 nan 8.190 nan 0.000 0.467 184 L N 7.276 128.501 121.223 0.004 0.000 2.282 184 L HA 0.711 5.049 4.340 -0.004 0.000 0.288 184 L C -0.324 176.647 176.870 0.168 0.000 1.033 184 L CA 0.262 55.151 54.840 0.080 0.000 0.807 184 L CB 1.124 43.170 42.059 -0.021 0.000 1.209 184 L HN 0.643 nan 8.230 nan 0.000 0.423 185 M N 5.094 124.825 119.600 0.218 0.000 2.530 185 M HA 0.568 5.046 4.480 -0.004 0.000 0.307 185 M C -1.572 174.931 176.300 0.337 0.000 1.161 185 M CA -0.366 55.030 55.300 0.160 0.000 0.903 185 M CB 2.024 34.710 32.600 0.143 0.000 1.711 185 M HN 0.750 nan 8.290 nan 0.000 0.451 186 W N 0.310 121.642 121.300 0.053 0.000 3.083 186 W HA 0.808 5.464 4.660 -0.006 0.000 0.333 186 W C -0.391 176.145 176.519 0.028 0.000 1.217 186 W CA -0.577 56.786 57.345 0.030 0.000 1.170 186 W CB 0.378 29.835 29.460 -0.004 0.000 1.437 186 W HN 0.728 nan 8.180 nan 0.000 0.557 187 S N 0.635 116.497 115.700 0.270 0.000 3.169 187 S HA 0.704 5.171 4.470 -0.004 0.000 0.174 187 S C 0.410 175.158 174.600 0.247 0.000 0.696 187 S CA 0.729 59.011 58.200 0.136 0.000 0.819 187 S CB 0.494 63.712 63.200 0.031 0.000 0.867 187 S HN 0.874 nan 8.310 nan 0.000 0.680 188 S N -0.942 114.853 115.700 0.159 0.000 3.497 188 S HA 0.347 4.814 4.470 -0.004 0.000 0.319 188 S C 0.210 174.910 174.600 0.166 0.000 1.195 188 S CA 0.187 58.520 58.200 0.222 0.000 1.118 188 S CB -0.536 62.758 63.200 0.156 0.000 1.495 188 S HN 0.708 nan 8.310 nan 0.000 0.655 189 Y N 1.751 122.092 120.300 0.070 0.000 2.439 189 Y HA 0.482 5.029 4.550 -0.004 0.000 0.292 189 Y C 0.742 176.661 175.900 0.031 0.000 1.130 189 Y CA 0.590 58.720 58.100 0.049 0.000 1.254 189 Y CB -0.110 38.384 38.460 0.057 0.000 1.000 189 Y HN 0.199 nan 8.280 nan 0.000 0.554 190 R N 1.141 121.261 120.500 -0.633 0.000 2.854 190 R HA 0.177 4.514 4.340 -0.004 0.000 0.271 190 R C 0.862 176.980 176.300 -0.304 0.000 0.996 190 R CA -0.127 55.639 56.100 -0.557 0.000 0.961 190 R CB 0.827 30.651 30.300 -0.793 0.000 1.182 190 R HN 0.288 nan 8.270 nan 0.000 0.479 191 N N 0.637 119.141 118.700 -0.325 0.000 2.331 191 N HA -0.150 4.587 4.740 -0.004 0.000 0.180 191 N C 0.239 175.658 175.510 -0.151 0.000 1.019 191 N CA 1.445 54.338 53.050 -0.261 0.000 0.881 191 N CB 0.134 38.249 38.487 -0.620 0.000 0.972 191 N HN 0.642 nan 8.380 nan 0.000 0.435 192 D N -1.251 119.036 120.400 -0.187 0.000 2.582 192 D HA 0.426 5.064 4.640 -0.004 0.000 0.246 192 D C -0.294 175.903 176.300 -0.171 0.000 1.334 192 D CA -0.491 53.425 54.000 -0.140 0.000 0.805 192 D CB 0.245 41.071 40.800 0.043 0.000 1.087 192 D HN 0.351 nan 8.370 nan 0.000 0.499 193 A N -0.361 122.329 122.820 -0.216 0.000 2.608 193 A HA 0.547 4.864 4.320 -0.004 0.000 0.292 193 A C -0.922 176.577 177.584 -0.142 0.000 1.066 193 A CA -0.721 51.188 52.037 -0.213 0.000 0.676 193 A CB 0.350 19.207 19.000 -0.238 0.000 1.277 193 A HN 0.119 nan 8.150 nan 0.000 0.413 194 F N -0.214 119.640 119.950 -0.160 0.000 2.640 194 F HA 0.535 5.059 4.527 -0.005 0.000 0.285 194 F C 1.054 176.948 175.800 0.156 0.000 1.031 194 F CA 0.125 58.046 58.000 -0.132 0.000 1.240 194 F CB -0.452 37.968 39.000 -0.967 0.000 1.011 194 F HN 0.783 nan 8.300 nan 0.000 0.656 195 G N 0.431 108.752 108.800 -0.798 0.000 2.432 195 G HA2 0.352 4.310 3.960 -0.004 0.000 0.239 195 G HA3 0.352 4.310 3.960 -0.004 0.000 0.239 195 G C 1.010 175.842 174.900 -0.112 0.000 1.291 195 G CA 0.115 44.946 45.100 -0.449 0.000 0.863 195 G HN 1.430 nan 8.290 nan 0.000 0.560 196 G N 0.112 108.842 108.800 -0.115 0.000 2.176 196 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.252 196 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.252 196 G C 0.630 175.253 174.900 -0.462 0.000 1.024 196 G CA 0.656 45.656 45.100 -0.167 0.000 0.755 196 G HN 1.495 nan 8.290 nan 0.000 0.507 197 S N 0.545 115.856 115.700 -0.649 0.000 2.564 197 S HA 0.557 5.024 4.470 -0.004 0.000 0.278 197 S C 0.131 174.442 174.600 -0.482 0.000 1.333 197 S CA -0.354 57.164 58.200 -1.138 0.000 1.048 197 S CB 1.184 64.014 63.200 -0.616 0.000 0.900 197 S HN 0.246 nan 8.310 nan 0.000 0.505 198 P HA 0.234 nan 4.420 nan 0.000 0.249 198 P C 0.789 178.042 177.300 -0.077 0.000 1.229 198 P CA 0.465 63.471 63.100 -0.158 0.000 0.788 198 P CB -0.722 30.924 31.700 -0.089 0.000 1.072 199 G N -0.013 108.742 108.800 -0.076 0.000 2.888 199 G HA2 0.068 4.025 3.960 -0.004 0.000 0.441 199 G HA3 0.068 4.025 3.960 -0.004 0.000 0.441 199 G C 0.601 175.536 174.900 0.058 0.000 1.461 199 G CA -0.006 45.113 45.100 0.032 0.000 0.897 199 G HN 0.693 nan 8.290 nan 0.000 0.547 200 G N -1.460 107.394 108.800 0.090 0.000 2.176 200 G HA2 0.003 3.960 3.960 -0.004 0.000 0.253 200 G HA3 0.003 3.960 3.960 -0.004 0.000 0.253 200 G C 0.440 175.378 174.900 0.064 0.000 0.979 200 G CA 1.088 46.233 45.100 0.076 0.000 0.641 200 G HN 2.168 nan 8.290 nan 0.000 0.530 201 I N 0.489 121.109 120.570 0.084 0.000 2.686 201 I HA 0.683 4.850 4.170 -0.004 0.000 0.295 201 I C -1.099 175.058 176.117 0.067 0.000 1.114 201 I CA -0.625 60.715 61.300 0.066 0.000 1.038 201 I CB 2.204 40.269 38.000 0.109 0.000 1.238 201 I HN -0.007 nan 8.210 nan 0.000 0.420 202 T N 7.485 122.022 114.554 -0.028 0.000 2.937 202 T HA 0.471 4.819 4.350 -0.004 0.000 0.297 202 T C -0.795 173.881 174.700 -0.040 0.000 0.991 202 T CA -0.392 61.675 62.100 -0.054 0.000 0.990 202 T CB 1.361 70.075 68.868 -0.256 0.000 0.991 202 T HN 0.244 nan 8.240 nan 0.000 0.440 203 L N 3.959 125.209 121.223 0.045 0.000 2.305 203 L HA 0.584 4.921 4.340 -0.004 0.000 0.281 203 L C 1.074 178.019 176.870 0.126 0.000 1.085 203 L CA 0.051 54.935 54.840 0.074 0.000 0.813 203 L CB 1.029 43.143 42.059 0.091 0.000 1.157 203 L HN 0.835 nan 8.230 nan 0.000 0.436 204 T N -0.279 114.347 114.554 0.121 0.000 2.942 204 T HA 0.843 5.191 4.350 -0.004 0.000 0.289 204 T C -0.388 174.433 174.700 0.202 0.000 1.044 204 T CA -0.753 61.467 62.100 0.199 0.000 1.023 204 T CB 1.846 70.825 68.868 0.184 0.000 1.123 204 T HN 0.489 nan 8.240 nan 0.000 0.512 205 S N 0.252 116.086 115.700 0.224 0.000 2.535 205 S HA 0.626 5.093 4.470 -0.004 0.000 0.272 205 S C -1.423 173.298 174.600 0.201 0.000 1.149 205 S CA -0.654 57.671 58.200 0.208 0.000 0.888 205 S CB 1.577 64.908 63.200 0.219 0.000 1.110 205 S HN 0.874 nan 8.310 nan 0.000 0.463 206 S N 2.783 118.592 115.700 0.182 0.000 2.500 206 S HA 0.648 5.115 4.470 -0.004 0.000 0.301 206 S C -1.668 173.061 174.600 0.215 0.000 1.092 206 S CA -0.517 57.776 58.200 0.153 0.000 1.030 206 S CB 0.956 64.209 63.200 0.089 0.000 1.031 206 S HN 0.667 nan 8.310 nan 0.000 0.483 207 W N 3.510 124.801 121.300 -0.015 0.000 2.587 207 W HA 0.516 5.175 4.660 -0.001 0.000 0.324 207 W C -1.233 175.257 176.519 -0.047 0.000 1.040 207 W CA -0.653 56.684 57.345 -0.013 0.000 1.222 207 W CB 0.979 30.446 29.460 0.013 0.000 1.381 207 W HN 0.447 nan 8.180 nan 0.000 0.483 208 D N 7.730 127.678 120.400 -0.753 0.000 2.454 208 D HA 0.284 4.922 4.640 -0.004 0.000 0.225 208 D C -1.659 173.951 176.300 -1.150 0.000 1.081 208 D CA -2.330 51.251 54.000 -0.699 0.000 0.864 208 D CB 2.228 42.821 40.800 -0.345 0.000 1.040 208 D HN 0.088 nan 8.370 nan 0.000 0.517 209 P HA -0.170 nan 4.420 nan 0.000 0.217 209 P C 1.457 178.483 177.300 -0.458 0.000 1.148 209 P CA 1.150 63.594 63.100 -1.093 0.000 0.828 209 P CB 0.235 31.563 31.700 -0.620 0.000 0.783 210 S N -1.158 114.338 115.700 -0.340 0.000 2.368 210 S HA -0.130 4.337 4.470 -0.004 0.000 0.224 210 S C 1.939 176.455 174.600 -0.141 0.000 1.029 210 S CA 2.066 60.157 58.200 -0.181 0.000 0.988 210 S CB -1.841 61.271 63.200 -0.146 0.000 0.838 210 S HN 0.305 nan 8.310 nan 0.000 0.462 211 T N -3.638 110.812 114.554 -0.173 0.000 3.015 211 T HA 0.488 4.836 4.350 -0.004 0.000 0.250 211 T C 1.639 176.298 174.700 -0.068 0.000 1.057 211 T CA 0.820 62.859 62.100 -0.101 0.000 1.066 211 T CB -0.217 68.596 68.868 -0.091 0.000 0.959 211 T HN 1.355 nan 8.240 nan 0.000 0.488 212 G N 1.557 110.282 108.800 -0.125 0.000 2.143 212 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.248 212 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.248 212 G C -0.029 174.959 174.900 0.146 0.000 0.991 212 G CA 0.193 45.352 45.100 0.099 0.000 0.689 212 G HN 0.669 nan 8.290 nan 0.000 0.522 213 I N 0.849 121.421 120.570 0.004 0.000 2.371 213 I HA 0.357 4.525 4.170 -0.004 0.000 0.290 213 I C 0.601 176.799 176.117 0.136 0.000 1.028 213 I CA -0.680 60.656 61.300 0.060 0.000 1.345 213 I CB 1.625 39.629 38.000 0.007 0.000 1.407 213 I HN -0.102 nan 8.210 nan 0.000 0.501 214 V N 6.205 126.240 119.914 0.201 0.000 2.348 214 V HA 0.276 4.394 4.120 -0.004 0.000 0.270 214 V C 0.120 176.308 176.094 0.155 0.000 1.037 214 V CA -0.373 62.071 62.300 0.240 0.000 0.872 214 V CB 1.012 32.980 31.823 0.242 0.000 1.002 214 V HN 0.842 nan 8.190 nan 0.000 0.464 215 S N 2.725 118.511 115.700 0.143 0.000 2.454 215 S HA 0.748 5.215 4.470 -0.004 0.000 0.306 215 S C -0.854 173.832 174.600 0.143 0.000 1.100 215 S CA -1.012 57.260 58.200 0.120 0.000 1.087 215 S CB 1.654 64.908 63.200 0.090 0.000 1.019 215 S HN 0.819 nan 8.310 nan 0.000 0.480 216 D N 0.769 121.255 120.400 0.143 0.000 2.299 216 D HA 0.733 5.371 4.640 -0.004 0.000 0.243 216 D C -0.334 176.051 176.300 0.143 0.000 0.982 216 D CA -0.926 53.170 54.000 0.161 0.000 0.924 216 D CB 1.017 41.933 40.800 0.193 0.000 1.238 216 D HN 0.719 nan 8.370 nan 0.000 0.484 217 R N 0.047 120.635 120.500 0.146 0.000 2.563 217 R HA 0.391 4.728 4.340 -0.004 0.000 0.262 217 R C -1.639 174.716 176.300 0.091 0.000 1.128 217 R CA -0.557 55.618 56.100 0.124 0.000 0.969 217 R CB 1.680 32.070 30.300 0.149 0.000 1.251 217 R HN 0.523 nan 8.270 nan 0.000 0.442 218 T N 3.385 117.981 114.554 0.070 0.000 2.817 218 T HA 0.361 4.709 4.350 -0.004 0.000 0.293 218 T C -0.576 174.104 174.700 -0.033 0.000 0.964 218 T CA -0.294 61.824 62.100 0.029 0.000 1.085 218 T CB 1.179 70.080 68.868 0.054 0.000 0.921 218 T HN 0.272 nan 8.240 nan 0.000 0.502 219 V N 4.092 123.924 119.914 -0.137 0.000 2.448 219 V HA 0.456 4.573 4.120 -0.004 0.000 0.295 219 V C 1.059 177.061 176.094 -0.153 0.000 1.025 219 V CA -0.618 61.541 62.300 -0.235 0.000 0.859 219 V CB 1.444 32.870 31.823 -0.662 0.000 0.988 219 V HN 1.143 nan 8.190 nan 0.000 0.431 220 T N 0.231 114.744 114.554 -0.068 0.000 2.969 220 T HA 0.009 4.356 4.350 -0.004 0.000 0.258 220 T C 1.472 176.178 174.700 0.010 0.000 0.962 220 T CA 0.741 62.832 62.100 -0.016 0.000 0.903 220 T CB 0.594 69.472 68.868 0.018 0.000 1.177 220 T HN 0.271 nan 8.240 nan 0.000 0.511 221 V N 3.672 123.598 119.914 0.020 0.000 2.568 221 V HA -0.103 4.014 4.120 -0.004 0.000 0.253 221 V C 2.394 178.529 176.094 0.068 0.000 1.072 221 V CA 2.562 64.896 62.300 0.057 0.000 1.084 221 V CB -0.719 31.158 31.823 0.089 0.000 0.676 221 V HN 0.867 nan 8.190 nan 0.000 0.469 222 T N -4.084 110.503 114.554 0.056 0.000 3.069 222 T HA 0.177 4.524 4.350 -0.004 0.000 0.252 222 T C 0.813 175.563 174.700 0.083 0.000 1.053 222 T CA 0.153 62.307 62.100 0.090 0.000 0.964 222 T CB -0.183 68.769 68.868 0.139 0.000 1.005 222 T HN 0.433 nan 8.240 nan 0.000 0.532 223 K N 1.211 121.646 120.400 0.059 0.000 3.156 223 K HA -0.224 4.093 4.320 -0.004 0.000 0.266 223 K C -0.307 176.357 176.600 0.107 0.000 0.966 223 K CA 0.728 57.051 56.287 0.061 0.000 0.719 223 K CB -2.300 30.225 32.500 0.041 0.000 1.333 223 K HN 0.895 nan 8.250 nan 0.000 0.468 224 H N -0.330 118.719 119.070 -0.034 0.000 2.759 224 H HA 0.207 4.761 4.556 -0.004 0.000 0.354 224 H C -1.336 173.974 175.328 -0.031 0.000 1.074 224 H CA -1.080 54.950 56.048 -0.029 0.000 1.226 224 H CB 1.362 31.090 29.762 -0.056 0.000 1.648 224 H HN 0.140 nan 8.280 nan 0.000 0.529 225 D N 5.708 126.237 120.400 0.215 0.000 2.441 225 D HA 0.074 4.712 4.640 -0.004 0.000 0.221 225 D C 0.481 176.825 176.300 0.072 0.000 1.156 225 D CA -0.329 53.757 54.000 0.144 0.000 0.896 225 D CB 0.677 41.619 40.800 0.237 0.000 1.028 225 D HN 0.622 nan 8.370 nan 0.000 0.509 226 M N 3.561 123.046 119.600 -0.191 0.000 2.726 226 M HA 0.071 4.548 4.480 -0.004 0.000 0.211 226 M C 0.296 176.772 176.300 0.293 0.000 1.190 226 M CA -0.215 54.940 55.300 -0.241 0.000 1.000 226 M CB -0.310 31.895 32.600 -0.657 0.000 1.790 226 M HN 0.277 nan 8.290 nan 0.000 0.467 227 F N -0.225 119.835 119.950 0.183 0.000 2.429 227 F HA 0.149 4.673 4.527 -0.005 0.000 0.348 227 F C 0.882 176.711 175.800 0.048 0.000 1.109 227 F CA -0.411 57.672 58.000 0.138 0.000 1.232 227 F CB 0.519 39.615 39.000 0.160 0.000 1.157 227 F HN 0.233 nan 8.300 nan 0.000 0.564 228 C N 4.929 123.636 119.300 -0.989 0.000 4.300 228 C HA -0.125 4.333 4.460 -0.004 0.000 0.304 228 C C -2.274 172.543 174.990 -0.288 0.000 1.367 228 C CA 0.085 58.577 59.018 -0.876 0.000 2.032 228 C CB -2.880 24.136 27.740 -1.207 0.000 1.285 228 C HN 0.734 nan 8.230 nan 0.000 0.737 229 P HA 0.596 nan 4.420 nan 0.000 0.293 229 P C -0.064 177.242 177.300 0.010 0.000 1.305 229 P CA 0.158 63.270 63.100 0.019 0.000 0.874 229 P CB 1.198 32.994 31.700 0.160 0.000 1.288 230 G N -0.075 108.758 108.800 0.056 0.000 2.377 230 G HA2 0.634 4.592 3.960 -0.004 0.000 0.299 230 G HA3 0.634 4.592 3.960 -0.004 0.000 0.299 230 G C -0.526 174.457 174.900 0.138 0.000 1.150 230 G CA -0.715 44.423 45.100 0.063 0.000 0.847 230 G HN 0.386 nan 8.290 nan 0.000 0.501 231 I N 0.564 121.216 120.570 0.137 0.000 2.582 231 I HA 0.522 4.690 4.170 -0.004 0.000 0.292 231 I C -0.493 175.715 176.117 0.151 0.000 1.066 231 I CA -0.687 60.726 61.300 0.189 0.000 1.053 231 I CB 2.480 40.621 38.000 0.234 0.000 1.241 231 I HN 0.359 nan 8.210 nan 0.000 0.421 232 S N 5.582 121.381 115.700 0.166 0.000 2.535 232 S HA 0.463 4.930 4.470 -0.004 0.000 0.272 232 S C -0.787 173.905 174.600 0.153 0.000 1.149 232 S CA -0.688 57.602 58.200 0.150 0.000 0.888 232 S CB 2.272 65.570 63.200 0.164 0.000 1.110 232 S HN 0.726 nan 8.310 nan 0.000 0.463 233 M N 3.951 123.635 119.600 0.139 0.000 2.084 233 M HA 0.328 4.805 4.480 -0.004 0.000 0.351 233 M C -0.356 176.028 176.300 0.139 0.000 1.240 233 M CA -0.428 54.957 55.300 0.141 0.000 1.083 233 M CB 0.140 32.823 32.600 0.138 0.000 1.593 233 M HN 0.766 nan 8.290 nan 0.000 0.463 234 D N 3.857 124.344 120.400 0.145 0.000 2.393 234 D HA 0.163 4.800 4.640 -0.004 0.000 0.246 234 D C 1.151 177.513 176.300 0.103 0.000 1.275 234 D CA 0.003 54.088 54.000 0.142 0.000 0.979 234 D CB 0.297 41.207 40.800 0.183 0.000 1.101 234 D HN 0.714 nan 8.370 nan 0.000 0.505 235 G N -0.577 108.272 108.800 0.081 0.000 2.501 235 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.220 235 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.220 235 G C 1.171 176.081 174.900 0.017 0.000 1.114 235 G CA 0.317 45.449 45.100 0.053 0.000 0.757 235 G HN 0.476 nan 8.290 nan 0.000 0.559 236 N N 0.134 118.849 118.700 0.025 0.000 2.392 236 N HA 0.113 4.850 4.740 -0.004 0.000 0.177 236 N C 1.736 177.254 175.510 0.014 0.000 1.066 236 N CA 0.992 54.044 53.050 0.003 0.000 0.895 236 N CB 0.352 38.849 38.487 0.017 0.000 0.988 236 N HN 0.404 nan 8.380 nan 0.000 0.457 237 G N 0.363 109.203 108.800 0.068 0.000 2.159 237 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.227 237 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.227 237 G C -0.200 174.812 174.900 0.187 0.000 0.986 237 G CA -0.364 44.866 45.100 0.217 0.000 0.651 237 G HN 0.327 nan 8.290 nan 0.000 0.523 238 Q N -0.185 119.676 119.800 0.102 0.000 2.243 238 Q HA 0.609 4.947 4.340 -0.004 0.000 0.252 238 Q C 0.248 176.300 176.000 0.086 0.000 0.909 238 Q CA -0.443 55.387 55.803 0.045 0.000 0.922 238 Q CB 1.694 30.456 28.738 0.040 0.000 1.215 238 Q HN 0.450 nan 8.270 nan 0.000 0.427 239 I N 2.510 123.125 120.570 0.074 0.000 2.352 239 I HA 0.118 4.286 4.170 -0.004 0.000 0.290 239 I C -0.369 175.817 176.117 0.115 0.000 1.036 239 I CA -0.610 60.763 61.300 0.123 0.000 1.336 239 I CB 1.043 39.138 38.000 0.157 0.000 1.407 239 I HN 0.245 nan 8.210 nan 0.000 0.497 240 V N 7.825 127.819 119.914 0.133 0.000 2.348 240 V HA 0.230 4.348 4.120 -0.004 0.000 0.270 240 V C 0.135 176.333 176.094 0.174 0.000 1.037 240 V CA -0.584 61.782 62.300 0.110 0.000 0.872 240 V CB 1.176 33.029 31.823 0.048 0.000 1.002 240 V HN 0.385 nan 8.190 nan 0.000 0.464 241 V N 4.891 124.924 119.914 0.198 0.000 2.370 241 V HA 0.591 4.708 4.120 -0.004 0.000 0.283 241 V C 0.356 176.608 176.094 0.262 0.000 1.023 241 V CA -0.320 62.114 62.300 0.222 0.000 0.857 241 V CB 1.745 33.646 31.823 0.130 0.000 0.985 241 V HN 1.002 nan 8.190 nan 0.000 0.443 242 T N 1.370 116.055 114.554 0.218 0.000 2.841 242 T HA 0.803 5.151 4.350 -0.004 0.000 0.283 242 T C 0.453 175.240 174.700 0.145 0.000 1.000 242 T CA 0.128 62.322 62.100 0.156 0.000 0.977 242 T CB 1.618 70.487 68.868 0.002 0.000 0.979 242 T HN 1.631 nan 8.240 nan 0.000 0.446 243 G N 1.876 110.748 108.800 0.121 0.000 2.564 243 G HA2 0.246 4.204 3.960 -0.004 0.000 0.273 243 G HA3 0.246 4.204 3.960 -0.004 0.000 0.273 243 G C 0.626 175.690 174.900 0.274 0.000 1.242 243 G CA 0.828 45.998 45.100 0.117 0.000 0.951 243 G HN 2.609 nan 8.290 nan 0.000 0.564 244 G N -1.209 107.707 108.800 0.193 0.000 2.603 244 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.245 244 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.245 244 G C 0.918 176.058 174.900 0.399 0.000 1.195 244 G CA 0.829 46.076 45.100 0.245 0.000 0.953 244 G HN 1.697 nan 8.290 nan 0.000 0.566 245 N N 1.919 120.887 118.700 0.447 0.000 2.166 245 N HA 0.044 4.781 4.740 -0.004 0.000 0.186 245 N C 0.346 176.019 175.510 0.271 0.000 1.019 245 N CA 1.623 54.935 53.050 0.438 0.000 0.856 245 N CB -0.052 38.714 38.487 0.465 0.000 0.993 245 N HN 0.520 nan 8.380 nan 0.000 0.426 246 D N 0.032 120.598 120.400 0.277 0.000 2.485 246 D HA 0.242 4.879 4.640 -0.004 0.000 0.256 246 D C 0.442 176.769 176.300 0.045 0.000 1.141 246 D CA -0.178 53.905 54.000 0.138 0.000 0.942 246 D CB 1.033 41.905 40.800 0.120 0.000 1.003 246 D HN 0.048 nan 8.370 nan 0.000 0.507 247 A N 2.037 124.886 122.820 0.047 0.000 2.093 247 A HA -0.224 4.093 4.320 -0.004 0.000 0.222 247 A C 1.852 179.391 177.584 -0.075 0.000 1.162 247 A CA 1.467 53.509 52.037 0.009 0.000 0.655 247 A CB 0.047 19.054 19.000 0.011 0.000 0.805 247 A HN 0.277 nan 8.150 nan 0.000 0.461 248 K N -1.183 119.145 120.400 -0.119 0.000 2.402 248 K HA 0.096 4.413 4.320 -0.004 0.000 0.203 248 K C -0.165 176.296 176.600 -0.231 0.000 1.077 248 K CA -0.205 55.981 56.287 -0.167 0.000 1.051 248 K CB 0.407 32.838 32.500 -0.114 0.000 0.907 248 K HN 0.182 nan 8.250 nan 0.000 0.554 249 K N 1.131 121.335 120.400 -0.326 0.000 2.138 249 K HA 0.190 4.507 4.320 -0.004 0.000 0.251 249 K C -0.095 176.272 176.600 -0.389 0.000 1.015 249 K CA 0.176 56.189 56.287 -0.458 0.000 0.917 249 K CB 1.192 33.168 32.500 -0.874 0.000 1.021 249 K HN -0.169 nan 8.250 nan 0.000 0.485 250 T N 0.379 114.832 114.554 -0.169 0.000 2.921 250 T HA 0.348 4.695 4.350 -0.004 0.000 0.297 250 T C -0.734 174.062 174.700 0.160 0.000 1.013 250 T CA -0.662 61.480 62.100 0.070 0.000 0.990 250 T CB 1.426 70.409 68.868 0.191 0.000 1.023 250 T HN 0.344 nan 8.240 nan 0.000 0.447 251 S N 2.384 118.258 115.700 0.291 0.000 2.521 251 S HA 0.687 5.155 4.470 -0.004 0.000 0.295 251 S C -0.884 173.902 174.600 0.310 0.000 1.098 251 S CA -0.776 57.628 58.200 0.341 0.000 0.999 251 S CB 0.840 64.274 63.200 0.389 0.000 1.034 251 S HN 0.493 nan 8.310 nan 0.000 0.483 252 L N 3.268 124.657 121.223 0.276 0.000 2.333 252 L HA 0.505 4.843 4.340 -0.004 0.000 0.280 252 L C -1.204 175.661 176.870 -0.009 0.000 1.004 252 L CA -0.845 54.071 54.840 0.128 0.000 0.820 252 L CB 1.059 43.168 42.059 0.083 0.000 1.247 252 L HN 0.670 nan 8.230 nan 0.000 0.416 253 Y N 2.457 122.536 120.300 -0.368 0.000 2.335 253 Y HA 0.343 4.889 4.550 -0.006 0.000 0.339 253 Y C -0.557 175.091 175.900 -0.420 0.000 0.987 253 Y CA -0.790 56.812 58.100 -0.831 0.000 1.140 253 Y CB 1.447 39.039 38.460 -1.447 0.000 1.173 253 Y HN 0.561 nan 8.280 nan 0.000 0.486 254 D N 3.728 123.432 120.400 -1.159 0.000 2.454 254 D HA 0.146 4.783 4.640 -0.004 0.000 0.225 254 D C 0.804 176.447 176.300 -1.094 0.000 1.081 254 D CA 0.010 53.537 54.000 -0.787 0.000 0.864 254 D CB 1.439 41.987 40.800 -0.419 0.000 1.040 254 D HN 0.568 nan 8.370 nan 0.000 0.517 255 S N 2.449 117.641 115.700 -0.846 0.000 2.387 255 S HA -0.200 4.268 4.470 -0.004 0.000 0.230 255 S C 1.908 176.319 174.600 -0.316 0.000 1.035 255 S CA 1.766 59.682 58.200 -0.472 0.000 1.014 255 S CB -0.080 62.971 63.200 -0.247 0.000 0.836 255 S HN 0.480 nan 8.310 nan 0.000 0.466 256 S N 0.756 116.293 115.700 -0.272 0.000 2.359 256 S HA -0.114 4.354 4.470 -0.004 0.000 0.223 256 S C 2.077 176.588 174.600 -0.149 0.000 1.039 256 S CA 1.846 59.946 58.200 -0.167 0.000 1.042 256 S CB -0.432 62.704 63.200 -0.107 0.000 0.915 256 S HN 0.871 nan 8.310 nan 0.000 0.439 257 S N -0.067 115.520 115.700 -0.188 0.000 2.556 257 S HA 0.135 4.602 4.470 -0.004 0.000 0.216 257 S C 0.305 174.824 174.600 -0.135 0.000 0.970 257 S CA 0.853 58.971 58.200 -0.137 0.000 0.912 257 S CB -0.100 63.029 63.200 -0.118 0.000 0.790 257 S HN 0.410 nan 8.310 nan 0.000 0.504 258 D N 1.375 121.650 120.400 -0.208 0.000 2.699 258 D HA -0.163 4.474 4.640 -0.004 0.000 0.239 258 D C -0.265 175.991 176.300 -0.073 0.000 1.136 258 D CA 1.002 54.942 54.000 -0.100 0.000 0.668 258 D CB -1.453 39.381 40.800 0.056 0.000 1.060 258 D HN 0.700 nan 8.370 nan 0.000 0.429 259 S N -0.798 114.696 115.700 -0.342 0.000 2.569 259 S HA 0.754 5.221 4.470 -0.004 0.000 0.280 259 S C -0.750 173.697 174.600 -0.255 0.000 1.111 259 S CA -0.993 57.120 58.200 -0.144 0.000 0.887 259 S CB 1.083 64.251 63.200 -0.052 0.000 1.095 259 S HN 0.235 nan 8.310 nan 0.000 0.476 260 W N 1.837 123.176 121.300 0.065 0.000 2.335 260 W HA 0.684 5.342 4.660 -0.004 0.000 0.307 260 W C -0.499 176.043 176.519 0.038 0.000 1.117 260 W CA -0.607 56.786 57.345 0.079 0.000 1.228 260 W CB 0.961 30.474 29.460 0.088 0.000 1.240 260 W HN 0.508 nan 8.180 nan 0.000 0.468 261 I N 5.410 126.130 120.570 0.251 0.000 2.498 261 I HA 0.329 4.497 4.170 -0.004 0.000 0.290 261 I C -2.241 173.986 176.117 0.184 0.000 1.032 261 I CA -2.662 58.735 61.300 0.162 0.000 1.073 261 I CB 2.065 40.112 38.000 0.079 0.000 1.251 261 I HN 0.031 nan 8.210 nan 0.000 0.426 262 P HA 0.149 nan 4.420 nan 0.000 0.268 262 P C -0.099 177.280 177.300 0.131 0.000 1.204 262 P CA -0.044 63.138 63.100 0.136 0.000 0.768 262 P CB 0.720 32.482 31.700 0.103 0.000 0.842 263 G N 3.282 112.163 108.800 0.135 0.000 2.601 263 G HA2 0.628 4.585 3.960 -0.004 0.000 0.317 263 G HA3 0.628 4.585 3.960 -0.004 0.000 0.317 263 G C -2.694 172.310 174.900 0.174 0.000 1.246 263 G CA -1.679 43.511 45.100 0.150 0.000 1.012 263 G HN 0.293 nan 8.290 nan 0.000 0.494 264 P HA 0.232 nan 4.420 nan 0.000 0.274 264 P C -0.958 176.531 177.300 0.315 0.000 1.237 264 P CA -0.384 62.892 63.100 0.293 0.000 0.793 264 P CB 1.066 32.993 31.700 0.378 0.000 0.977 265 D N 1.033 121.546 120.400 0.188 0.000 2.341 265 D HA 0.218 4.855 4.640 -0.004 0.000 0.245 265 D C 0.789 177.064 176.300 -0.043 0.000 1.106 265 D CA 0.087 54.105 54.000 0.030 0.000 0.905 265 D CB 0.310 41.112 40.800 0.003 0.000 1.202 265 D HN 0.255 nan 8.370 nan 0.000 0.426 266 M N 1.546 120.904 119.600 -0.403 0.000 2.198 266 M HA -0.010 4.468 4.480 -0.004 0.000 0.315 266 M C 1.510 177.661 176.300 -0.249 0.000 1.134 266 M CA -0.277 54.568 55.300 -0.758 0.000 1.171 266 M CB 0.615 32.686 32.600 -0.883 0.000 1.413 266 M HN 0.231 nan 8.290 nan 0.000 0.467 267 Q N 0.464 120.177 119.800 -0.144 0.000 2.123 267 Q HA 0.056 4.393 4.340 -0.004 0.000 0.199 267 Q C -0.089 175.889 176.000 -0.036 0.000 0.966 267 Q CA 0.970 56.762 55.803 -0.018 0.000 0.845 267 Q CB -0.021 28.747 28.738 0.050 0.000 0.907 267 Q HN 0.527 nan 8.270 nan 0.000 0.439 268 V N 0.392 120.252 119.914 -0.090 0.000 2.604 268 V HA 0.591 4.709 4.120 -0.004 0.000 0.305 268 V C -0.458 175.570 176.094 -0.110 0.000 1.043 268 V CA -1.202 61.079 62.300 -0.032 0.000 0.888 268 V CB 1.640 33.465 31.823 0.003 0.000 0.995 268 V HN 0.102 nan 8.190 nan 0.000 0.429 269 A N 5.350 128.147 122.820 -0.038 0.000 2.409 269 A HA 0.774 5.091 4.320 -0.004 0.000 0.267 269 A C 0.176 177.695 177.584 -0.109 0.000 1.127 269 A CA -0.188 51.808 52.037 -0.068 0.000 0.795 269 A CB 0.188 19.183 19.000 -0.008 0.000 1.061 269 A HN 0.886 nan 8.150 nan 0.000 0.502 270 R N 0.939 121.366 120.500 -0.121 0.000 2.774 270 R HA 0.691 5.029 4.340 -0.004 0.000 0.272 270 R C -0.368 175.911 176.300 -0.036 0.000 1.000 270 R CA -0.552 55.473 56.100 -0.125 0.000 0.906 270 R CB 2.712 32.910 30.300 -0.171 0.000 1.227 270 R HN 0.902 nan 8.270 nan 0.000 0.468 271 G N 0.417 109.211 108.800 -0.009 0.000 2.731 271 G HA2 0.464 4.421 3.960 -0.004 0.000 0.298 271 G HA3 0.464 4.421 3.960 -0.004 0.000 0.298 271 G C -1.127 173.809 174.900 0.059 0.000 1.424 271 G CA -0.303 44.862 45.100 0.108 0.000 1.029 271 G HN 0.572 nan 8.290 nan 0.000 0.518 272 Y N -0.455 119.677 120.300 -0.279 0.000 4.490 272 Y HA -0.209 4.339 4.550 -0.004 0.000 0.233 272 Y C 1.380 177.051 175.900 -0.382 0.000 1.101 272 Y CA 0.391 58.220 58.100 -0.452 0.000 2.010 272 Y CB -2.087 36.015 38.460 -0.597 0.000 1.622 272 Y HN 0.851 nan 8.280 nan 0.000 0.675 273 Q N -0.388 119.354 119.800 -0.098 0.000 2.249 273 Q HA 0.658 4.995 4.340 -0.004 0.000 0.226 273 Q C -0.039 175.921 176.000 -0.067 0.000 0.983 273 Q CA -0.379 55.353 55.803 -0.119 0.000 0.930 273 Q CB 2.060 30.717 28.738 -0.135 0.000 1.193 273 Q HN 0.233 nan 8.270 nan 0.000 0.508 274 S N 0.330 115.998 115.700 -0.053 0.000 2.593 274 S HA 0.617 5.084 4.470 -0.004 0.000 0.297 274 S C -0.865 173.735 174.600 -0.001 0.000 1.112 274 S CA -0.498 57.698 58.200 -0.007 0.000 1.043 274 S CB 1.275 64.478 63.200 0.004 0.000 1.054 274 S HN 0.731 nan 8.310 nan 0.000 0.516 275 S N 0.699 116.426 115.700 0.046 0.000 2.570 275 S HA 0.915 5.383 4.470 -0.004 0.000 0.286 275 S C -0.966 173.718 174.600 0.139 0.000 1.099 275 S CA -0.907 57.358 58.200 0.108 0.000 0.913 275 S CB 1.786 65.077 63.200 0.152 0.000 1.085 275 S HN 0.949 nan 8.310 nan 0.000 0.480 276 A N 1.429 124.380 122.820 0.218 0.000 2.455 276 A HA 0.760 5.078 4.320 -0.004 0.000 0.300 276 A C -0.140 177.582 177.584 0.230 0.000 1.040 276 A CA -0.804 51.348 52.037 0.192 0.000 0.697 276 A CB 1.186 20.305 19.000 0.199 0.000 1.265 276 A HN 0.796 nan 8.150 nan 0.000 0.407 277 T N 3.218 117.887 114.554 0.191 0.000 2.901 277 T HA 0.401 4.749 4.350 -0.004 0.000 0.301 277 T C 0.499 175.318 174.700 0.198 0.000 1.012 277 T CA 0.504 62.717 62.100 0.187 0.000 1.135 277 T CB 0.093 69.057 68.868 0.160 0.000 0.936 277 T HN 0.569 nan 8.240 nan 0.000 0.539 278 M N 1.574 121.283 119.600 0.181 0.000 2.494 278 M HA 0.228 4.705 4.480 -0.004 0.000 0.300 278 M C 1.840 178.225 176.300 0.142 0.000 1.189 278 M CA -0.674 54.724 55.300 0.164 0.000 0.982 278 M CB 1.165 33.852 32.600 0.144 0.000 1.534 278 M HN 0.755 nan 8.290 nan 0.000 0.488 279 S N -0.574 115.201 115.700 0.125 0.000 2.465 279 S HA -0.148 4.320 4.470 -0.004 0.000 0.241 279 S C 0.656 175.297 174.600 0.067 0.000 1.000 279 S CA 1.418 59.673 58.200 0.091 0.000 0.964 279 S CB -0.767 62.461 63.200 0.046 0.000 0.763 279 S HN 0.816 nan 8.310 nan 0.000 0.512 280 D N -0.417 120.022 120.400 0.065 0.000 2.424 280 D HA 0.373 5.010 4.640 -0.004 0.000 0.220 280 D C 1.259 177.580 176.300 0.035 0.000 1.150 280 D CA 0.208 54.232 54.000 0.039 0.000 0.831 280 D CB -0.408 40.408 40.800 0.027 0.000 0.981 280 D HN 0.402 nan 8.370 nan 0.000 0.500 281 G N 0.383 109.220 108.800 0.061 0.000 2.205 281 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.261 281 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.261 281 G C 0.478 175.409 174.900 0.051 0.000 0.980 281 G CA 0.061 45.196 45.100 0.058 0.000 0.632 281 G HN 0.466 nan 8.290 nan 0.000 0.533 282 R N -0.528 119.998 120.500 0.044 0.000 2.649 282 R HA 0.552 4.889 4.340 -0.004 0.000 0.270 282 R C -0.111 176.266 176.300 0.128 0.000 1.105 282 R CA -0.111 56.007 56.100 0.030 0.000 1.193 282 R CB 1.038 31.343 30.300 0.008 0.000 1.120 282 R HN 0.127 nan 8.270 nan 0.000 0.561 283 V N 2.257 122.266 119.914 0.158 0.000 2.487 283 V HA 0.317 4.434 4.120 -0.004 0.000 0.298 283 V C -0.831 175.455 176.094 0.321 0.000 1.028 283 V CA -0.688 61.758 62.300 0.243 0.000 0.860 283 V CB 1.215 33.191 31.823 0.256 0.000 0.991 283 V HN 0.522 nan 8.190 nan 0.000 0.427 284 F N 3.500 123.569 119.950 0.197 0.000 2.469 284 F HA 0.782 5.306 4.527 -0.005 0.000 0.332 284 F C 0.051 175.967 175.800 0.193 0.000 1.103 284 F CA 0.115 58.238 58.000 0.205 0.000 0.979 284 F CB 2.037 41.121 39.000 0.141 0.000 1.137 284 F HN 0.522 nan 8.300 nan 0.000 0.463 285 T N 6.968 121.231 114.554 -0.486 0.000 2.909 285 T HA 0.694 5.041 4.350 -0.004 0.000 0.299 285 T C -1.719 172.527 174.700 -0.757 0.000 1.073 285 T CA -0.544 61.297 62.100 -0.432 0.000 0.999 285 T CB 1.193 69.980 68.868 -0.135 0.000 1.098 285 T HN 0.716 nan 8.240 nan 0.000 0.477 286 I N 2.143 122.420 120.570 -0.487 0.000 2.918 286 I HA 0.625 4.792 4.170 -0.004 0.000 0.301 286 I C 0.384 176.346 176.117 -0.259 0.000 1.312 286 I CA 0.527 61.577 61.300 -0.416 0.000 1.007 286 I CB 1.678 39.397 38.000 -0.468 0.000 1.281 286 I HN 1.043 nan 8.210 nan 0.000 0.440 287 G N 3.815 112.482 108.800 -0.221 0.000 2.562 287 G HA2 0.271 4.229 3.960 -0.004 0.000 0.250 287 G HA3 0.271 4.229 3.960 -0.004 0.000 0.250 287 G C 0.450 175.224 174.900 -0.211 0.000 1.269 287 G CA -0.123 44.860 45.100 -0.195 0.000 0.919 287 G HN 2.354 nan 8.290 nan 0.000 0.574 288 G N -3.170 105.514 108.800 -0.194 0.000 3.026 288 G HA2 0.239 4.196 3.960 -0.004 0.000 0.252 288 G HA3 0.239 4.196 3.960 -0.004 0.000 0.252 288 G C 0.465 175.246 174.900 -0.199 0.000 1.070 288 G CA 0.705 45.701 45.100 -0.173 0.000 1.183 288 G HN 1.834 nan 8.290 nan 0.000 0.571 289 S N -0.647 114.927 115.700 -0.211 0.000 2.605 289 S HA 0.107 4.575 4.470 -0.004 0.000 0.217 289 S C 1.558 176.040 174.600 -0.195 0.000 0.958 289 S CA 0.617 58.687 58.200 -0.217 0.000 0.919 289 S CB -0.112 62.977 63.200 -0.184 0.000 0.780 289 S HN 0.732 nan 8.310 nan 0.000 0.507 290 W N 3.636 124.639 121.300 -0.496 0.000 2.342 290 W HA -0.064 4.594 4.660 -0.003 0.000 0.297 290 W C 0.965 177.325 176.519 -0.266 0.000 1.213 290 W CA 1.373 58.308 57.345 -0.682 0.000 1.251 290 W CB -0.009 28.701 29.460 -1.250 0.000 1.136 290 W HN 0.300 nan 8.180 nan 0.000 0.526 291 S N -2.473 113.165 115.700 -0.103 0.000 2.651 291 S HA 0.591 5.058 4.470 -0.004 0.000 0.279 291 S C 0.478 175.026 174.600 -0.086 0.000 1.148 291 S CA -0.228 57.888 58.200 -0.140 0.000 0.837 291 S CB 1.255 64.438 63.200 -0.028 0.000 1.138 291 S HN 0.923 nan 8.310 nan 0.000 0.478 292 G N -0.378 108.387 108.800 -0.059 0.000 2.162 292 G HA2 0.342 4.299 3.960 -0.004 0.000 0.260 292 G HA3 0.342 4.299 3.960 -0.004 0.000 0.260 292 G C 1.332 176.268 174.900 0.061 0.000 0.976 292 G CA 0.480 45.574 45.100 -0.009 0.000 0.655 292 G HN 2.661 nan 8.290 nan 0.000 0.533 293 G N -2.900 105.904 108.800 0.007 0.000 2.497 293 G HA2 0.368 4.325 3.960 -0.004 0.000 0.686 293 G HA3 0.368 4.325 3.960 -0.004 0.000 0.686 293 G C -0.743 174.119 174.900 -0.063 0.000 1.288 293 G CA -0.017 45.145 45.100 0.105 0.000 0.899 293 G HN 1.495 nan 8.290 nan 0.000 0.608 294 V N 1.735 121.683 119.914 0.057 0.000 2.349 294 V HA 0.817 4.934 4.120 -0.004 0.000 0.284 294 V C -0.021 176.141 176.094 0.112 0.000 1.014 294 V CA 0.270 62.555 62.300 -0.026 0.000 0.826 294 V CB -0.137 31.714 31.823 0.046 0.000 1.009 294 V HN 1.451 nan 8.190 nan 0.000 0.431 295 F N 0.902 120.846 119.950 -0.011 0.000 2.877 295 F HA 0.594 5.119 4.527 -0.004 0.000 0.319 295 F C -0.429 175.364 175.800 -0.012 0.000 1.174 295 F CA -1.433 56.561 58.000 -0.011 0.000 0.903 295 F CB 1.145 40.137 39.000 -0.015 0.000 1.357 295 F HN 0.185 nan 8.300 nan 0.000 0.472 296 E N 1.576 121.915 120.200 0.232 0.000 2.265 296 E HA 0.175 4.522 4.350 -0.004 0.000 0.272 296 E C -1.082 175.589 176.600 0.119 0.000 1.067 296 E CA -0.193 56.269 56.400 0.104 0.000 0.900 296 E CB 0.664 30.433 29.700 0.115 0.000 1.017 296 E HN 0.391 nan 8.360 nan 0.000 0.431 297 K N 3.681 124.031 120.400 -0.084 0.000 2.354 297 K HA 0.226 4.544 4.320 -0.004 0.000 0.257 297 K C -0.495 176.065 176.600 -0.067 0.000 1.062 297 K CA -0.352 55.870 56.287 -0.108 0.000 0.971 297 K CB 0.696 33.023 32.500 -0.288 0.000 1.305 297 K HN 0.393 nan 8.250 nan 0.000 0.449 298 N N 0.364 119.067 118.700 0.005 0.000 2.327 298 N HA 0.129 4.866 4.740 -0.004 0.000 0.257 298 N C 0.566 176.038 175.510 -0.064 0.000 1.281 298 N CA -0.371 52.689 53.050 0.017 0.000 0.942 298 N CB 0.410 38.951 38.487 0.089 0.000 1.199 298 N HN 0.502 nan 8.380 nan 0.000 0.532 299 G N -0.796 107.973 108.800 -0.053 0.000 2.569 299 G HA2 0.327 4.284 3.960 -0.004 0.000 0.249 299 G HA3 0.327 4.284 3.960 -0.004 0.000 0.249 299 G C -0.684 174.157 174.900 -0.097 0.000 1.216 299 G CA -0.239 44.710 45.100 -0.252 0.000 0.845 299 G HN 0.706 nan 8.290 nan 0.000 0.568 300 E N -1.556 118.546 120.200 -0.163 0.000 2.390 300 E HA 0.578 4.926 4.350 -0.004 0.000 0.277 300 E C -1.846 174.925 176.600 0.285 0.000 0.939 300 E CA -1.066 55.412 56.400 0.129 0.000 0.769 300 E CB 2.374 32.181 29.700 0.178 0.000 1.251 300 E HN 0.546 nan 8.360 nan 0.000 0.450 301 V N 2.210 122.363 119.914 0.398 0.000 2.709 301 V HA 0.459 4.577 4.120 -0.004 0.000 0.308 301 V C -1.899 174.233 176.094 0.063 0.000 1.062 301 V CA -0.651 61.837 62.300 0.314 0.000 0.901 301 V CB 1.645 33.645 31.823 0.296 0.000 1.003 301 V HN 0.754 nan 8.190 nan 0.000 0.425 302 Y N 4.943 124.914 120.300 -0.547 0.000 2.326 302 Y HA 0.671 5.219 4.550 -0.005 0.000 0.337 302 Y C 0.228 175.861 175.900 -0.446 0.000 1.023 302 Y CA -0.042 57.441 58.100 -1.028 0.000 1.143 302 Y CB 1.802 39.178 38.460 -1.807 0.000 1.183 302 Y HN 0.680 nan 8.280 nan 0.000 0.485 303 S N 8.525 123.705 115.700 -0.866 0.000 2.461 303 S HA 0.369 4.836 4.470 -0.004 0.000 0.322 303 S C -1.960 172.029 174.600 -1.018 0.000 1.063 303 S CA -1.817 55.973 58.200 -0.684 0.000 1.120 303 S CB 0.848 63.845 63.200 -0.338 0.000 0.968 303 S HN 0.644 nan 8.310 nan 0.000 0.467 304 P HA -0.100 nan 4.420 nan 0.000 0.221 304 P C 1.344 178.457 177.300 -0.312 0.000 1.145 304 P CA 0.979 63.712 63.100 -0.612 0.000 0.795 304 P CB -0.047 31.526 31.700 -0.210 0.000 0.775 305 S N -0.382 115.161 115.700 -0.261 0.000 2.348 305 S HA -0.091 4.376 4.470 -0.004 0.000 0.219 305 S C 2.063 176.584 174.600 -0.131 0.000 1.033 305 S CA 1.349 59.460 58.200 -0.148 0.000 0.974 305 S CB -1.428 61.707 63.200 -0.109 0.000 0.868 305 S HN 0.280 nan 8.310 nan 0.000 0.459 306 S N 0.695 116.297 115.700 -0.164 0.000 2.524 306 S HA 0.217 4.684 4.470 -0.004 0.000 0.216 306 S C 0.401 174.942 174.600 -0.099 0.000 0.987 306 S CA -0.154 57.982 58.200 -0.107 0.000 0.909 306 S CB -0.487 62.658 63.200 -0.090 0.000 0.781 306 S HN 0.273 nan 8.310 nan 0.000 0.521 307 K N 2.115 122.406 120.400 -0.183 0.000 3.244 307 K HA -0.114 4.203 4.320 -0.004 0.000 0.270 307 K C -0.150 176.454 176.600 0.007 0.000 1.016 307 K CA 1.234 57.472 56.287 -0.081 0.000 0.754 307 K CB -2.763 29.762 32.500 0.042 0.000 1.326 307 K HN 0.882 nan 8.250 nan 0.000 0.465 308 T N -3.550 110.943 114.554 -0.101 0.000 2.906 308 T HA 0.683 5.030 4.350 -0.004 0.000 0.295 308 T C -0.601 174.074 174.700 -0.042 0.000 1.061 308 T CA -0.887 61.221 62.100 0.014 0.000 1.000 308 T CB 1.629 70.504 68.868 0.012 0.000 1.103 308 T HN 0.269 nan 8.240 nan 0.000 0.486 309 W N 1.129 122.529 121.300 0.166 0.000 2.475 309 W HA 0.583 5.240 4.660 -0.005 0.000 0.317 309 W C -0.288 176.291 176.519 0.099 0.000 1.046 309 W CA -0.375 57.066 57.345 0.161 0.000 1.215 309 W CB 2.255 31.791 29.460 0.127 0.000 1.335 309 W HN 0.710 nan 8.180 nan 0.000 0.471 310 T N 2.330 117.080 114.554 0.327 0.000 2.848 310 T HA 0.250 4.597 4.350 -0.004 0.000 0.285 310 T C -0.308 174.532 174.700 0.233 0.000 0.995 310 T CA -0.667 61.563 62.100 0.218 0.000 0.970 310 T CB 1.676 70.629 68.868 0.141 0.000 0.976 310 T HN 0.213 nan 8.240 nan 0.000 0.441 311 S N 2.254 118.061 115.700 0.179 0.000 2.564 311 S HA 0.415 4.883 4.470 -0.004 0.000 0.278 311 S C -0.183 174.509 174.600 0.153 0.000 1.333 311 S CA -0.512 57.777 58.200 0.148 0.000 1.048 311 S CB -0.131 63.137 63.200 0.112 0.000 0.900 311 S HN 0.517 nan 8.310 nan 0.000 0.505 312 L N 7.388 128.708 121.223 0.161 0.000 2.495 312 L HA 0.327 4.664 4.340 -0.004 0.000 0.248 312 L C -1.627 175.350 176.870 0.178 0.000 1.229 312 L CA -1.464 53.493 54.840 0.195 0.000 0.942 312 L CB 1.517 43.748 42.059 0.287 0.000 1.242 312 L HN 0.519 nan 8.230 nan 0.000 0.484 313 P HA -0.109 nan 4.420 nan 0.000 0.222 313 P C 0.515 177.904 177.300 0.148 0.000 1.147 313 P CA 1.109 64.286 63.100 0.129 0.000 0.790 313 P CB 0.297 32.057 31.700 0.101 0.000 0.780 314 N N -0.063 118.736 118.700 0.165 0.000 2.398 314 N HA 0.087 4.825 4.740 -0.004 0.000 0.188 314 N C 0.589 176.244 175.510 0.241 0.000 1.122 314 N CA 0.148 53.300 53.050 0.169 0.000 0.866 314 N CB 0.058 38.626 38.487 0.136 0.000 0.970 314 N HN 0.090 nan 8.380 nan 0.000 0.462 315 A N 1.484 124.486 122.820 0.304 0.000 3.016 315 A HA 0.178 4.495 4.320 -0.004 0.000 0.303 315 A C 0.120 177.960 177.584 0.426 0.000 1.507 315 A CA -0.490 51.842 52.037 0.491 0.000 1.196 315 A CB 0.040 19.395 19.000 0.592 0.000 1.169 315 A HN -0.173 nan 8.150 nan 0.000 0.544 316 K N 1.295 121.931 120.400 0.393 0.000 2.379 316 K HA 0.054 4.371 4.320 -0.004 0.000 0.284 316 K C 1.155 177.950 176.600 0.325 0.000 1.044 316 K CA -0.120 56.335 56.287 0.280 0.000 0.974 316 K CB 1.583 34.201 32.500 0.197 0.000 0.962 316 K HN 0.313 nan 8.250 nan 0.000 0.474 317 V N 3.755 123.777 119.914 0.181 0.000 2.667 317 V HA -0.202 3.915 4.120 -0.004 0.000 0.252 317 V C 2.099 178.265 176.094 0.118 0.000 1.065 317 V CA 1.459 63.836 62.300 0.128 0.000 1.083 317 V CB -0.358 31.476 31.823 0.019 0.000 0.692 317 V HN 0.775 nan 8.190 nan 0.000 0.468 318 N N 1.160 119.920 118.700 0.100 0.000 2.069 318 N HA -0.166 4.572 4.740 -0.004 0.000 0.196 318 N C -0.588 174.954 175.510 0.054 0.000 1.024 318 N CA 2.487 55.577 53.050 0.066 0.000 0.869 318 N CB -1.135 37.389 38.487 0.061 0.000 1.035 318 N HN 0.428 nan 8.380 nan 0.000 0.434 319 P HA -0.059 nan 4.420 nan 0.000 0.230 319 P C 1.269 178.574 177.300 0.009 0.000 1.158 319 P CA 1.019 64.135 63.100 0.027 0.000 0.769 319 P CB -0.303 31.402 31.700 0.009 0.000 0.807 320 M N -3.669 115.955 119.600 0.041 0.000 2.382 320 M HA 0.213 4.690 4.480 -0.004 0.000 0.247 320 M C 0.371 176.637 176.300 -0.057 0.000 1.104 320 M CA 0.236 55.531 55.300 -0.008 0.000 1.030 320 M CB -0.306 32.329 32.600 0.059 0.000 1.424 320 M HN -0.307 nan 8.290 nan 0.000 0.486 321 L N 3.426 124.629 121.223 -0.032 0.000 2.499 321 L HA 0.141 4.478 4.340 -0.004 0.000 0.273 321 L C 1.030 177.865 176.870 -0.059 0.000 1.195 321 L CA -0.125 54.689 54.840 -0.042 0.000 0.882 321 L CB 0.528 42.577 42.059 -0.016 0.000 1.133 321 L HN 0.452 nan 8.230 nan 0.000 0.483 322 T N 0.045 114.559 114.554 -0.066 0.000 2.729 322 T HA 0.363 4.710 4.350 -0.004 0.000 0.298 322 T C 0.630 175.312 174.700 -0.030 0.000 1.013 322 T CA -0.228 61.833 62.100 -0.066 0.000 0.957 322 T CB 1.157 69.982 68.868 -0.072 0.000 1.130 322 T HN 0.647 nan 8.240 nan 0.000 0.526 323 A N 0.153 122.960 122.820 -0.023 0.000 2.833 323 A HA 0.254 4.572 4.320 -0.004 0.000 0.293 323 A C 0.562 178.152 177.584 0.011 0.000 1.338 323 A CA -0.534 51.500 52.037 -0.005 0.000 0.959 323 A CB -0.897 18.098 19.000 -0.007 0.000 1.094 323 A HN 0.894 nan 8.150 nan 0.000 0.569 324 D N 0.694 121.107 120.400 0.023 0.000 2.571 324 D HA -0.037 4.600 4.640 -0.004 0.000 0.231 324 D C 0.851 177.182 176.300 0.051 0.000 1.133 324 D CA 0.590 54.621 54.000 0.051 0.000 0.862 324 D CB 0.717 41.566 40.800 0.082 0.000 1.179 324 D HN 0.338 nan 8.370 nan 0.000 0.474 325 K N 1.984 122.417 120.400 0.055 0.000 2.147 325 K HA -0.165 4.152 4.320 -0.004 0.000 0.205 325 K C 1.668 178.300 176.600 0.054 0.000 1.049 325 K CA 1.058 57.374 56.287 0.047 0.000 0.936 325 K CB 0.133 32.660 32.500 0.045 0.000 0.722 325 K HN 0.512 nan 8.250 nan 0.000 0.446 326 Q N -0.114 119.734 119.800 0.080 0.000 2.444 326 Q HA 0.077 4.415 4.340 -0.004 0.000 0.206 326 Q C 0.673 176.728 176.000 0.093 0.000 0.948 326 Q CA 0.213 56.071 55.803 0.091 0.000 0.946 326 Q CB 0.515 29.340 28.738 0.144 0.000 1.027 326 Q HN 0.396 nan 8.270 nan 0.000 0.513 327 G N 1.079 109.924 108.800 0.074 0.000 2.642 327 G HA2 -0.328 3.629 3.960 -0.004 0.000 0.231 327 G HA3 -0.328 3.629 3.960 -0.004 0.000 0.231 327 G C 0.177 175.121 174.900 0.073 0.000 1.338 327 G CA -0.187 44.950 45.100 0.061 0.000 0.883 327 G HN 0.231 nan 8.290 nan 0.000 0.570 328 L N -0.451 120.806 121.223 0.056 0.000 2.189 328 L HA -0.024 4.313 4.340 -0.004 0.000 0.214 328 L C 2.476 179.366 176.870 0.033 0.000 1.097 328 L CA 2.993 57.852 54.840 0.031 0.000 0.764 328 L CB -0.868 41.202 42.059 0.019 0.000 0.900 328 L HN 0.791 nan 8.230 nan 0.000 0.436 329 Y N -0.166 120.100 120.300 -0.056 0.000 2.241 329 Y HA -0.251 4.296 4.550 -0.004 0.000 0.286 329 Y C 2.082 177.952 175.900 -0.050 0.000 1.166 329 Y CA 1.758 59.809 58.100 -0.080 0.000 1.203 329 Y CB 0.007 38.415 38.460 -0.088 0.000 0.977 329 Y HN 0.142 nan 8.280 nan 0.000 0.529 330 R N -1.208 119.268 120.500 -0.040 0.000 2.342 330 R HA 0.118 4.456 4.340 -0.004 0.000 0.204 330 R C 2.359 178.675 176.300 0.027 0.000 0.882 330 R CA 0.911 56.980 56.100 -0.051 0.000 1.041 330 R CB -0.821 29.539 30.300 0.100 0.000 1.188 330 R HN 0.405 nan 8.270 nan 0.000 0.598 331 S N 1.722 117.432 115.700 0.016 0.000 2.469 331 S HA -0.126 4.341 4.470 -0.004 0.000 0.238 331 S C 1.024 175.600 174.600 -0.040 0.000 0.998 331 S CA 1.498 59.698 58.200 0.000 0.000 0.957 331 S CB -0.156 63.045 63.200 0.002 0.000 0.764 331 S HN 0.301 nan 8.310 nan 0.000 0.514 332 D N 0.199 120.558 120.400 -0.068 0.000 2.402 332 D HA 0.147 4.785 4.640 -0.004 0.000 0.216 332 D C -0.175 176.048 176.300 -0.128 0.000 1.128 332 D CA -0.521 53.421 54.000 -0.098 0.000 0.833 332 D CB -1.064 39.672 40.800 -0.108 0.000 0.971 332 D HN 0.473 nan 8.370 nan 0.000 0.503 333 N N 0.823 119.446 118.700 -0.129 0.000 2.483 333 N HA 0.036 4.773 4.740 -0.004 0.000 0.269 333 N C -0.365 175.041 175.510 -0.174 0.000 1.209 333 N CA -0.583 52.317 53.050 -0.251 0.000 0.969 333 N CB 0.297 38.614 38.487 -0.284 0.000 1.173 333 N HN 0.115 nan 8.380 nan 0.000 0.475 334 H N -1.110 117.948 119.070 -0.020 0.000 2.284 334 H HA -0.193 4.361 4.556 -0.004 0.000 0.322 334 H C -0.051 175.269 175.328 -0.012 0.000 0.973 334 H CA 0.226 56.254 56.048 -0.034 0.000 1.076 334 H CB -1.731 28.014 29.762 -0.029 0.000 1.596 334 H HN 0.590 nan 8.280 nan 0.000 0.361 335 A N 0.745 123.579 122.820 0.024 0.000 2.483 335 A HA 0.145 4.462 4.320 -0.004 0.000 0.238 335 A C 0.304 177.944 177.584 0.093 0.000 1.070 335 A CA -0.266 51.744 52.037 -0.045 0.000 0.770 335 A CB 0.286 19.244 19.000 -0.069 0.000 1.008 335 A HN 0.440 nan 8.150 nan 0.000 0.497 336 W N 3.180 124.406 121.300 -0.123 0.000 2.072 336 W HA 0.420 5.079 4.660 -0.003 0.000 0.413 336 W C -0.521 175.856 176.519 -0.236 0.000 0.865 336 W CA -0.592 56.645 57.345 -0.181 0.000 1.579 336 W CB -0.946 28.478 29.460 -0.060 0.000 1.720 336 W HN 0.340 nan 8.180 nan 0.000 0.301 337 L N 2.618 123.762 121.223 -0.132 0.000 2.343 337 L HA 0.599 4.936 4.340 -0.004 0.000 0.275 337 L C -0.565 176.084 176.870 -0.368 0.000 1.056 337 L CA -0.728 54.053 54.840 -0.097 0.000 0.804 337 L CB 0.819 42.892 42.059 0.025 0.000 1.203 337 L HN -0.090 nan 8.230 nan 0.000 0.440 338 F N -0.063 119.988 119.950 0.167 0.000 2.562 338 F HA 0.434 4.958 4.527 -0.005 0.000 0.319 338 F C 0.690 176.641 175.800 0.252 0.000 1.154 338 F CA -0.753 57.361 58.000 0.190 0.000 0.931 338 F CB 1.685 40.778 39.000 0.156 0.000 1.198 338 F HN 0.414 nan 8.300 nan 0.000 0.444 339 G N 2.676 111.720 108.800 0.407 0.000 2.378 339 G HA2 0.210 4.168 3.960 -0.004 0.000 0.255 339 G HA3 0.210 4.168 3.960 -0.004 0.000 0.255 339 G C -0.883 174.345 174.900 0.547 0.000 1.270 339 G CA -0.195 45.129 45.100 0.374 0.000 0.876 339 G HN 0.754 nan 8.290 nan 0.000 0.521 340 W N 1.643 123.078 121.300 0.225 0.000 3.878 340 W HA 0.465 5.121 4.660 -0.005 0.000 0.372 340 W C -0.246 176.364 176.519 0.152 0.000 1.166 340 W CA -0.907 56.569 57.345 0.218 0.000 0.923 340 W CB 1.115 30.768 29.460 0.322 0.000 1.827 340 W HN 0.307 nan 8.180 nan 0.000 0.625 341 K N 1.896 122.105 120.400 -0.318 0.000 2.355 341 K HA 0.012 4.329 4.320 -0.004 0.000 0.270 341 K C -0.182 176.379 176.600 -0.065 0.000 1.003 341 K CA 0.509 56.589 56.287 -0.345 0.000 0.957 341 K CB 0.281 32.441 32.500 -0.566 0.000 0.939 341 K HN 0.278 nan 8.250 nan 0.000 0.482 342 K N 1.019 121.385 120.400 -0.056 0.000 3.278 342 K HA -0.267 4.051 4.320 -0.004 0.000 0.270 342 K C 0.547 177.187 176.600 0.066 0.000 0.955 342 K CA 0.469 56.759 56.287 0.006 0.000 0.723 342 K CB -1.821 30.683 32.500 0.008 0.000 1.382 342 K HN 1.132 nan 8.250 nan 0.000 0.461 343 G N -0.519 108.325 108.800 0.073 0.000 2.175 343 G HA2 -0.402 3.555 3.960 -0.004 0.000 0.265 343 G HA3 -0.402 3.555 3.960 -0.004 0.000 0.265 343 G C 0.139 175.097 174.900 0.095 0.000 0.979 343 G CA 0.655 45.811 45.100 0.093 0.000 0.663 343 G HN 0.936 nan 8.290 nan 0.000 0.533 344 S N -1.238 114.536 115.700 0.124 0.000 2.617 344 S HA 0.736 5.204 4.470 -0.004 0.000 0.269 344 S C -0.073 174.642 174.600 0.191 0.000 1.292 344 S CA -0.228 58.038 58.200 0.110 0.000 1.010 344 S CB 2.689 65.969 63.200 0.133 0.000 0.944 344 S HN 1.010 nan 8.310 nan 0.000 0.536 345 V N 2.488 122.471 119.914 0.114 0.000 2.531 345 V HA 0.494 4.611 4.120 -0.004 0.000 0.301 345 V C -0.918 175.334 176.094 0.264 0.000 1.034 345 V CA -0.722 61.654 62.300 0.127 0.000 0.865 345 V CB 1.229 32.908 31.823 -0.240 0.000 0.995 345 V HN 0.880 nan 8.190 nan 0.000 0.424 346 F N 4.131 124.137 119.950 0.092 0.000 2.404 346 F HA 0.507 5.032 4.527 -0.005 0.000 0.339 346 F C 0.147 175.937 175.800 -0.016 0.000 1.105 346 F CA -0.232 57.627 58.000 -0.236 0.000 1.087 346 F CB 1.464 40.161 39.000 -0.505 0.000 1.143 346 F HN 0.504 nan 8.300 nan 0.000 0.491 347 Q N 5.663 124.962 119.800 -0.836 0.000 2.425 347 Q HA 0.441 4.779 4.340 -0.004 0.000 0.254 347 Q C -0.420 175.048 176.000 -0.887 0.000 1.032 347 Q CA -0.248 55.256 55.803 -0.498 0.000 0.798 347 Q CB 1.615 30.273 28.738 -0.134 0.000 1.210 347 Q HN 0.954 nan 8.270 nan 0.000 0.491 348 A N 2.844 125.419 122.820 -0.407 0.000 2.208 348 A HA 0.462 4.780 4.320 -0.004 0.000 0.209 348 A C 0.814 178.365 177.584 -0.054 0.000 1.161 348 A CA 1.039 53.025 52.037 -0.086 0.000 0.782 348 A CB 0.157 19.481 19.000 0.540 0.000 0.816 348 A HN 0.880 nan 8.150 nan 0.000 0.477 349 G N -1.559 106.996 108.800 -0.409 0.000 2.356 349 G HA2 0.212 4.169 3.960 -0.004 0.000 0.266 349 G HA3 0.212 4.169 3.960 -0.004 0.000 0.266 349 G C -2.554 171.601 174.900 -1.243 0.000 1.312 349 G CA 0.096 44.612 45.100 -0.972 0.000 0.922 349 G HN -0.162 nan 8.290 nan 0.000 0.480 350 P HA 0.033 nan 4.420 nan 0.000 0.228 350 P C 1.185 178.043 177.300 -0.736 0.000 1.151 350 P CA 1.392 63.649 63.100 -1.406 0.000 0.770 350 P CB -0.253 31.025 31.700 -0.703 0.000 0.786 351 S N -1.035 114.350 115.700 -0.525 0.000 2.573 351 S HA 0.065 4.532 4.470 -0.004 0.000 0.277 351 S C 1.391 175.816 174.600 -0.293 0.000 1.346 351 S CA -0.081 57.935 58.200 -0.307 0.000 1.034 351 S CB -0.065 63.005 63.200 -0.217 0.000 0.879 351 S HN -0.022 nan 8.310 nan 0.000 0.528 352 T N 1.644 116.086 114.554 -0.187 0.000 2.788 352 T HA 0.029 4.376 4.350 -0.004 0.000 0.268 352 T C 0.998 175.615 174.700 -0.139 0.000 1.044 352 T CA 1.389 63.403 62.100 -0.143 0.000 1.139 352 T CB -0.604 68.213 68.868 -0.086 0.000 0.867 352 T HN 0.954 nan 8.240 nan 0.000 0.454 353 A N 1.840 124.581 122.820 -0.132 0.000 2.409 353 A HA 0.564 4.881 4.320 -0.004 0.000 0.267 353 A C 0.121 177.597 177.584 -0.181 0.000 1.127 353 A CA -0.148 51.818 52.037 -0.120 0.000 0.795 353 A CB -0.129 18.817 19.000 -0.089 0.000 1.061 353 A HN 0.398 nan 8.150 nan 0.000 0.502 354 M N 2.925 122.411 119.600 -0.191 0.000 2.423 354 M HA 0.376 4.853 4.480 -0.004 0.000 0.335 354 M C -0.259 175.835 176.300 -0.343 0.000 1.177 354 M CA -0.297 54.802 55.300 -0.334 0.000 1.038 354 M CB 1.407 33.857 32.600 -0.250 0.000 1.641 354 M HN 0.749 nan 8.290 nan 0.000 0.455 355 N N 0.795 119.173 118.700 -0.537 0.000 2.416 355 N HA 0.421 5.158 4.740 -0.004 0.000 0.276 355 N C -2.105 173.076 175.510 -0.548 0.000 1.261 355 N CA -0.533 52.267 53.050 -0.417 0.000 0.790 355 N CB 1.921 40.191 38.487 -0.361 0.000 1.554 355 N HN 0.589 nan 8.380 nan 0.000 0.481 356 W N 0.918 122.070 121.300 -0.247 0.000 2.391 356 W HA 0.438 5.095 4.660 -0.005 0.000 0.311 356 W C -0.587 175.598 176.519 -0.557 0.000 1.087 356 W CA -0.456 56.737 57.345 -0.252 0.000 1.209 356 W CB 0.741 30.098 29.460 -0.171 0.000 1.273 356 W HN 0.357 nan 8.180 nan 0.000 0.482 357 Y N 2.468 122.704 120.300 -0.106 0.000 2.377 357 Y HA 0.410 4.958 4.550 -0.004 0.000 0.339 357 Y C -0.556 175.101 175.900 -0.404 0.000 1.011 357 Y CA -1.028 56.964 58.100 -0.180 0.000 1.093 357 Y CB 1.200 39.502 38.460 -0.262 0.000 1.201 357 Y HN 0.248 nan 8.280 nan 0.000 0.455 358 Y N -0.066 120.340 120.300 0.177 0.000 2.468 358 Y HA 0.330 4.877 4.550 -0.004 0.000 0.342 358 Y C 0.930 176.902 175.900 0.120 0.000 1.021 358 Y CA -1.034 57.137 58.100 0.119 0.000 1.079 358 Y CB 2.121 40.644 38.460 0.104 0.000 1.226 358 Y HN 0.615 nan 8.280 nan 0.000 0.460 359 T N -3.244 111.453 114.554 0.238 0.000 3.085 359 T HA 0.168 4.516 4.350 -0.004 0.000 0.264 359 T C 0.112 174.927 174.700 0.191 0.000 1.019 359 T CA -0.242 61.988 62.100 0.216 0.000 0.910 359 T CB -0.492 68.479 68.868 0.173 0.000 1.059 359 T HN 0.460 nan 8.240 nan 0.000 0.542 360 S N 0.588 116.397 115.700 0.181 0.000 2.584 360 S HA 0.645 5.112 4.470 -0.004 0.000 0.273 360 S C 1.253 175.924 174.600 0.117 0.000 1.311 360 S CA -0.100 58.174 58.200 0.124 0.000 1.034 360 S CB 0.572 63.827 63.200 0.091 0.000 0.939 360 S HN 1.193 nan 8.310 nan 0.000 0.513 361 G N 2.318 111.173 108.800 0.092 0.000 2.596 361 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.295 361 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.295 361 G C 0.581 175.547 174.900 0.110 0.000 1.240 361 G CA 0.153 45.303 45.100 0.083 0.000 0.985 361 G HN 1.391 nan 8.290 nan 0.000 0.555 362 S N 2.061 117.826 115.700 0.109 0.000 2.710 362 S HA 0.485 4.952 4.470 -0.004 0.000 0.224 362 S C 1.105 175.808 174.600 0.171 0.000 0.948 362 S CA 1.364 59.641 58.200 0.129 0.000 0.949 362 S CB -0.523 62.740 63.200 0.105 0.000 0.778 362 S HN 2.412 nan 8.310 nan 0.000 0.498 363 G N 1.208 110.123 108.800 0.192 0.000 2.795 363 G HA2 0.028 3.985 3.960 -0.004 0.000 0.664 363 G HA3 0.028 3.985 3.960 -0.004 0.000 0.664 363 G C -1.206 173.843 174.900 0.248 0.000 1.381 363 G CA -0.413 44.844 45.100 0.263 0.000 0.853 363 G HN 0.378 nan 8.290 nan 0.000 0.545 364 D N -2.318 118.283 120.400 0.335 0.000 2.653 364 D HA 0.654 5.291 4.640 -0.004 0.000 0.258 364 D C -1.211 175.306 176.300 0.361 0.000 1.252 364 D CA 0.608 54.786 54.000 0.296 0.000 0.777 364 D CB 2.033 42.941 40.800 0.180 0.000 1.339 364 D HN 1.376 nan 8.370 nan 0.000 0.422 365 V N 1.257 121.296 119.914 0.208 0.000 2.808 365 V HA 0.707 4.824 4.120 -0.004 0.000 0.308 365 V C -1.757 174.375 176.094 0.062 0.000 1.099 365 V CA -0.453 61.807 62.300 -0.066 0.000 0.920 365 V CB 1.857 33.494 31.823 -0.309 0.000 1.014 365 V HN 0.523 nan 8.190 nan 0.000 0.425 366 K N 3.285 123.744 120.400 0.099 0.000 2.422 366 K HA 0.515 4.833 4.320 -0.004 0.000 0.251 366 K C -0.660 176.027 176.600 0.145 0.000 0.933 366 K CA -0.388 56.013 56.287 0.191 0.000 0.798 366 K CB 2.161 34.907 32.500 0.410 0.000 1.238 366 K HN 0.822 nan 8.250 nan 0.000 0.428 367 S N 1.471 117.238 115.700 0.112 0.000 2.549 367 S HA 0.316 4.784 4.470 -0.004 0.000 0.279 367 S C 0.411 175.124 174.600 0.188 0.000 1.321 367 S CA 0.103 58.352 58.200 0.082 0.000 1.054 367 S CB 0.725 63.954 63.200 0.049 0.000 0.899 367 S HN 0.593 nan 8.310 nan 0.000 0.497 368 A N 3.864 126.759 122.820 0.126 0.000 2.535 368 A HA 0.659 4.976 4.320 -0.004 0.000 0.273 368 A C 1.111 178.770 177.584 0.125 0.000 1.267 368 A CA 0.268 52.430 52.037 0.209 0.000 0.940 368 A CB -1.036 17.997 19.000 0.055 0.000 1.101 368 A HN 1.985 nan 8.150 nan 0.000 0.521 369 G N 0.006 108.849 108.800 0.072 0.000 2.615 369 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.218 369 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.218 369 G C -0.520 174.383 174.900 0.004 0.000 1.339 369 G CA -0.282 44.846 45.100 0.047 0.000 0.884 369 G HN 0.509 nan 8.290 nan 0.000 0.559 370 K N -0.189 120.213 120.400 0.002 0.000 2.259 370 K HA 0.552 4.870 4.320 -0.004 0.000 0.249 370 K C 0.338 176.917 176.600 -0.035 0.000 0.942 370 K CA -0.868 55.403 56.287 -0.027 0.000 0.816 370 K CB 2.130 34.619 32.500 -0.018 0.000 1.155 370 K HN 0.600 nan 8.250 nan 0.000 0.428 371 R N 3.116 123.564 120.500 -0.085 0.000 2.370 371 R HA 0.013 4.350 4.340 -0.004 0.000 0.309 371 R C -0.499 175.711 176.300 -0.150 0.000 1.059 371 R CA 0.409 56.415 56.100 -0.158 0.000 0.981 371 R CB 0.372 30.533 30.300 -0.232 0.000 0.972 371 R HN 0.743 nan 8.270 nan 0.000 0.437 372 Q N 1.709 121.463 119.800 -0.076 0.000 2.685 372 Q HA 0.511 4.849 4.340 -0.004 0.000 0.301 372 Q C -1.704 174.441 176.000 0.242 0.000 0.924 372 Q CA -1.006 54.849 55.803 0.087 0.000 0.755 372 Q CB 1.863 30.641 28.738 0.068 0.000 1.470 372 Q HN 0.642 nan 8.270 nan 0.000 0.434 373 S N -0.600 115.254 115.700 0.257 0.000 2.757 373 S HA 0.318 4.786 4.470 -0.004 0.000 0.285 373 S C -0.049 174.621 174.600 0.117 0.000 1.196 373 S CA -0.043 58.301 58.200 0.239 0.000 0.856 373 S CB 0.367 63.798 63.200 0.385 0.000 1.212 373 S HN 0.855 nan 8.310 nan 0.000 0.516 374 N N 0.821 119.564 118.700 0.071 0.000 2.453 374 N HA -0.070 4.667 4.740 -0.004 0.000 0.183 374 N C 1.083 176.572 175.510 -0.034 0.000 1.041 374 N CA 0.773 53.831 53.050 0.014 0.000 0.900 374 N CB -0.629 37.862 38.487 0.007 0.000 0.961 374 N HN 0.618 nan 8.380 nan 0.000 0.443 375 R N -0.510 119.946 120.500 -0.074 0.000 2.310 375 R HA 0.327 4.664 4.340 -0.004 0.000 0.202 375 R C 0.527 176.795 176.300 -0.053 0.000 0.933 375 R CA 0.439 56.451 56.100 -0.148 0.000 1.054 375 R CB 0.105 30.168 30.300 -0.394 0.000 0.985 375 R HN 0.340 nan 8.270 nan 0.000 0.489 376 G N 0.112 108.923 108.800 0.018 0.000 2.353 376 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.615 376 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.615 376 G C -1.053 173.902 174.900 0.093 0.000 1.280 376 G CA -1.027 44.099 45.100 0.043 0.000 1.000 376 G HN -0.067 nan 8.290 nan 0.000 0.516 377 V N 1.237 121.190 119.914 0.064 0.000 2.555 377 V HA 0.535 4.652 4.120 -0.004 0.000 0.286 377 V C 1.314 177.451 176.094 0.072 0.000 1.044 377 V CA 0.434 62.766 62.300 0.053 0.000 1.026 377 V CB 0.851 32.689 31.823 0.024 0.000 0.981 377 V HN 1.828 nan 8.190 nan 0.000 0.480 378 A N 8.497 131.356 122.820 0.065 0.000 2.388 378 A HA 0.699 5.016 4.320 -0.004 0.000 0.257 378 A C -2.295 175.306 177.584 0.029 0.000 1.095 378 A CA -1.181 50.911 52.037 0.091 0.000 0.791 378 A CB 0.160 19.155 19.000 -0.008 0.000 1.029 378 A HN 0.683 nan 8.150 nan 0.000 0.489 379 P HA 0.277 nan 4.420 nan 0.000 0.280 379 P C -0.920 176.367 177.300 -0.021 0.000 1.272 379 P CA -0.724 62.381 63.100 0.007 0.000 0.819 379 P CB 0.402 32.115 31.700 0.021 0.000 1.122 380 D N -0.132 120.237 120.400 -0.051 0.000 2.548 380 D HA 0.193 4.830 4.640 -0.004 0.000 0.231 380 D C 0.195 176.460 176.300 -0.059 0.000 1.142 380 D CA 0.858 54.801 54.000 -0.094 0.000 0.866 380 D CB -0.033 40.717 40.800 -0.083 0.000 1.190 380 D HN 0.339 nan 8.370 nan 0.000 0.469 381 A N 2.545 125.305 122.820 -0.101 0.000 3.355 381 A HA 0.238 4.556 4.320 -0.004 0.000 0.290 381 A C 0.054 177.664 177.584 0.044 0.000 0.973 381 A CA -0.692 51.362 52.037 0.028 0.000 0.933 381 A CB 0.026 19.144 19.000 0.197 0.000 1.138 381 A HN 0.422 nan 8.150 nan 0.000 0.490 382 M N 0.534 120.109 119.600 -0.041 0.000 2.261 382 M HA 0.199 4.676 4.480 -0.004 0.000 0.350 382 M C 0.791 177.058 176.300 -0.055 0.000 1.343 382 M CA 1.130 56.402 55.300 -0.047 0.000 1.003 382 M CB -0.954 31.623 32.600 -0.037 0.000 1.848 382 M HN 0.907 nan 8.290 nan 0.000 0.456 383 C N 3.187 122.482 119.300 -0.007 0.000 4.400 383 C HA -0.126 4.332 4.460 -0.004 0.000 0.275 383 C C 1.072 176.031 174.990 -0.052 0.000 1.391 383 C CA 0.444 59.416 59.018 -0.076 0.000 1.816 383 C CB -2.792 24.838 27.740 -0.183 0.000 1.404 383 C HN 1.209 nan 8.230 nan 0.000 0.754 384 G N 0.195 109.091 108.800 0.161 0.000 2.599 384 G HA2 0.474 4.432 3.960 -0.004 0.000 0.264 384 G HA3 0.474 4.432 3.960 -0.004 0.000 0.264 384 G C -0.315 174.304 174.900 -0.468 0.000 1.200 384 G CA -0.161 44.963 45.100 0.040 0.000 0.896 384 G HN 0.674 nan 8.290 nan 0.000 0.536 385 N N -0.995 117.102 118.700 -1.005 0.000 2.443 385 N HA 0.601 5.339 4.740 -0.004 0.000 0.293 385 N C -0.710 173.873 175.510 -1.545 0.000 1.159 385 N CA -0.560 51.765 53.050 -1.207 0.000 0.904 385 N CB 1.982 39.797 38.487 -1.120 0.000 1.214 385 N HN 0.651 nan 8.380 nan 0.000 0.513 386 A N 1.127 123.327 122.820 -1.033 0.000 2.402 386 A HA 0.523 4.841 4.320 -0.004 0.000 0.291 386 A C -1.230 176.335 177.584 -0.032 0.000 1.051 386 A CA -0.478 51.199 52.037 -0.599 0.000 0.716 386 A CB 0.966 19.598 19.000 -0.613 0.000 1.223 386 A HN 0.352 nan 8.150 nan 0.000 0.425 387 V N 3.418 123.411 119.914 0.132 0.000 2.444 387 V HA 0.433 4.550 4.120 -0.004 0.000 0.294 387 V C 0.082 176.319 176.094 0.238 0.000 1.022 387 V CA -0.297 62.164 62.300 0.268 0.000 0.850 387 V CB 1.734 33.736 31.823 0.299 0.000 0.992 387 V HN 0.968 nan 8.190 nan 0.000 0.426 388 M N 6.055 125.785 119.600 0.217 0.000 2.664 388 M HA 0.258 4.735 4.480 -0.004 0.000 0.332 388 M C 0.489 176.835 176.300 0.075 0.000 1.354 388 M CA -0.473 54.804 55.300 -0.038 0.000 1.399 388 M CB 0.046 32.600 32.600 -0.077 0.000 1.224 388 M HN 0.862 nan 8.290 nan 0.000 0.479 389 Y N 0.646 120.979 120.300 0.055 0.000 2.523 389 Y HA 0.325 4.872 4.550 -0.005 0.000 0.279 389 Y C -0.030 175.919 175.900 0.083 0.000 1.139 389 Y CA -0.299 57.851 58.100 0.084 0.000 1.296 389 Y CB 0.152 38.666 38.460 0.090 0.000 1.045 389 Y HN 0.468 nan 8.280 nan 0.000 0.538 390 D N 0.809 121.027 120.400 -0.303 0.000 2.330 390 D HA 0.349 4.986 4.640 -0.004 0.000 0.249 390 D C 0.540 176.801 176.300 -0.065 0.000 1.306 390 D CA -0.032 53.898 54.000 -0.118 0.000 0.956 390 D CB 1.416 42.127 40.800 -0.148 0.000 1.261 390 D HN 0.213 nan 8.370 nan 0.000 0.544 391 A N 2.473 125.347 122.820 0.090 0.000 2.067 391 A HA -0.019 4.299 4.320 -0.004 0.000 0.219 391 A C 1.992 179.717 177.584 0.234 0.000 1.158 391 A CA 0.932 53.093 52.037 0.208 0.000 0.661 391 A CB 0.034 19.233 19.000 0.332 0.000 0.801 391 A HN 0.431 nan 8.150 nan 0.000 0.452 392 V N 0.285 120.276 119.914 0.128 0.000 2.307 392 V HA -0.153 3.964 4.120 -0.004 0.000 0.245 392 V C 2.006 178.168 176.094 0.114 0.000 1.045 392 V CA 1.863 64.223 62.300 0.100 0.000 1.024 392 V CB -0.404 31.450 31.823 0.052 0.000 0.651 392 V HN 0.389 nan 8.190 nan 0.000 0.449 393 K N 0.315 120.751 120.400 0.060 0.000 2.444 393 K HA 0.211 4.529 4.320 -0.004 0.000 0.193 393 K C 1.369 177.975 176.600 0.011 0.000 1.024 393 K CA 0.703 57.011 56.287 0.035 0.000 1.077 393 K CB -0.406 32.088 32.500 -0.009 0.000 0.833 393 K HN 0.554 nan 8.250 nan 0.000 0.517 394 G N 2.699 111.523 108.800 0.041 0.000 2.295 394 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.287 394 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.287 394 G C -0.378 174.295 174.900 -0.379 0.000 1.055 394 G CA 0.094 45.084 45.100 -0.184 0.000 0.922 394 G HN 0.085 nan 8.290 nan 0.000 0.503 395 K N -0.001 120.156 120.400 -0.406 0.000 2.248 395 K HA 0.585 4.902 4.320 -0.004 0.000 0.281 395 K C 0.470 176.682 176.600 -0.647 0.000 1.054 395 K CA -0.357 55.592 56.287 -0.564 0.000 0.903 395 K CB 1.331 33.295 32.500 -0.894 0.000 1.077 395 K HN 0.381 nan 8.250 nan 0.000 0.474 396 I N 3.681 124.001 120.570 -0.417 0.000 2.466 396 I HA 0.220 4.387 4.170 -0.004 0.000 0.289 396 I C -0.672 175.457 176.117 0.020 0.000 1.026 396 I CA -1.205 59.925 61.300 -0.282 0.000 1.078 396 I CB 1.750 39.463 38.000 -0.478 0.000 1.249 396 I HN 0.240 nan 8.210 nan 0.000 0.429 397 L N 6.996 128.348 121.223 0.216 0.000 2.275 397 L HA 0.610 4.948 4.340 -0.004 0.000 0.288 397 L C 0.115 177.069 176.870 0.140 0.000 1.046 397 L CA 0.316 55.282 54.840 0.210 0.000 0.805 397 L CB 1.410 43.582 42.059 0.190 0.000 1.193 397 L HN 0.724 nan 8.230 nan 0.000 0.426 398 T N 2.271 116.864 114.554 0.065 0.000 2.829 398 T HA 0.842 5.189 4.350 -0.004 0.000 0.280 398 T C -0.691 173.986 174.700 -0.037 0.000 0.999 398 T CA -0.509 61.444 62.100 -0.245 0.000 0.983 398 T CB 1.093 69.871 68.868 -0.151 0.000 0.968 398 T HN 0.532 nan 8.240 nan 0.000 0.446 399 F N -0.748 119.115 119.950 -0.145 0.000 2.703 399 F HA 0.768 5.293 4.527 -0.005 0.000 0.308 399 F C 0.320 176.149 175.800 0.049 0.000 1.126 399 F CA -0.363 57.605 58.000 -0.053 0.000 0.959 399 F CB 0.671 39.626 39.000 -0.074 0.000 1.297 399 F HN 1.202 nan 8.300 nan 0.000 0.441 400 G N 0.374 109.268 108.800 0.156 0.000 2.697 400 G HA2 0.468 4.425 3.960 -0.004 0.000 0.240 400 G HA3 0.468 4.425 3.960 -0.004 0.000 0.240 400 G C 0.286 175.272 174.900 0.142 0.000 1.346 400 G CA 0.418 45.559 45.100 0.067 0.000 0.887 400 G HN 3.227 nan 8.290 nan 0.000 0.569 401 G N -2.541 106.336 108.800 0.128 0.000 2.710 401 G HA2 0.495 4.452 3.960 -0.004 0.000 0.668 401 G HA3 0.495 4.452 3.960 -0.004 0.000 0.668 401 G C 0.062 174.943 174.900 -0.031 0.000 1.320 401 G CA 0.795 45.922 45.100 0.046 0.000 0.860 401 G HN 3.003 nan 8.290 nan 0.000 0.538 402 S N -1.013 114.645 115.700 -0.071 0.000 2.607 402 S HA 0.826 5.293 4.470 -0.004 0.000 0.273 402 S C -2.005 172.569 174.600 -0.043 0.000 1.148 402 S CA -0.534 57.625 58.200 -0.068 0.000 0.833 402 S CB 2.639 65.768 63.200 -0.118 0.000 1.130 402 S HN 0.513 nan 8.310 nan 0.000 0.470 403 P HA 0.027 nan 4.420 nan 0.000 0.216 403 P C -0.350 176.952 177.300 0.004 0.000 1.150 403 P CA 1.420 64.512 63.100 -0.013 0.000 0.837 403 P CB -0.097 31.599 31.700 -0.005 0.000 0.786 404 D N -2.977 117.434 120.400 0.017 0.000 2.350 404 D HA 0.087 4.724 4.640 -0.004 0.000 0.238 404 D C 0.523 176.888 176.300 0.108 0.000 0.989 404 D CA -0.715 53.329 54.000 0.074 0.000 0.921 404 D CB 1.098 41.947 40.800 0.082 0.000 1.297 404 D HN -0.095 nan 8.370 nan 0.000 0.490 405 Y N 0.859 121.199 120.300 0.066 0.000 2.165 405 Y HA -0.225 4.323 4.550 -0.004 0.000 0.286 405 Y C 1.074 177.049 175.900 0.125 0.000 1.155 405 Y CA 1.735 59.913 58.100 0.131 0.000 1.164 405 Y CB 0.421 38.987 38.460 0.176 0.000 0.978 405 Y HN 0.425 nan 8.280 nan 0.000 0.513 406 Q N -2.229 117.749 119.800 0.296 0.000 2.565 406 Q HA 0.269 4.606 4.340 -0.004 0.000 0.294 406 Q C -1.024 175.038 176.000 0.102 0.000 1.005 406 Q CA -0.403 55.520 55.803 0.200 0.000 0.771 406 Q CB 1.850 30.718 28.738 0.217 0.000 1.486 406 Q HN 0.086 nan 8.270 nan 0.000 0.422 407 D N -0.390 120.050 120.400 0.067 0.000 2.800 407 D HA -0.132 4.505 4.640 -0.004 0.000 0.232 407 D C -1.144 175.168 176.300 0.021 0.000 1.137 407 D CA 1.626 55.651 54.000 0.041 0.000 0.718 407 D CB -1.181 39.649 40.800 0.050 0.000 1.084 407 D HN 0.489 nan 8.370 nan 0.000 0.432 408 S N -0.664 115.035 115.700 -0.001 0.000 2.569 408 S HA 0.383 4.851 4.470 -0.004 0.000 0.280 408 S C -1.301 173.269 174.600 -0.050 0.000 1.111 408 S CA -0.809 57.380 58.200 -0.019 0.000 0.887 408 S CB 1.638 64.828 63.200 -0.016 0.000 1.095 408 S HN -0.024 nan 8.310 nan 0.000 0.476 409 D N 2.616 122.990 120.400 -0.042 0.000 2.308 409 D HA 0.494 5.131 4.640 -0.004 0.000 0.251 409 D C 0.387 176.646 176.300 -0.068 0.000 1.127 409 D CA 0.064 54.032 54.000 -0.053 0.000 0.876 409 D CB 1.466 42.245 40.800 -0.035 0.000 1.176 409 D HN 0.654 nan 8.370 nan 0.000 0.446 410 A N 2.205 124.969 122.820 -0.093 0.000 2.386 410 A HA 0.400 4.718 4.320 -0.004 0.000 0.246 410 A C 0.615 178.162 177.584 -0.061 0.000 1.089 410 A CA -0.117 51.859 52.037 -0.102 0.000 0.790 410 A CB 0.563 19.478 19.000 -0.142 0.000 1.042 410 A HN 0.449 nan 8.150 nan 0.000 0.497 411 T N -1.493 113.035 114.554 -0.044 0.000 2.950 411 T HA 0.490 4.837 4.350 -0.004 0.000 0.288 411 T C 1.206 175.880 174.700 -0.042 0.000 1.035 411 T CA 0.253 62.343 62.100 -0.016 0.000 1.028 411 T CB 1.058 69.947 68.868 0.036 0.000 1.109 411 T HN 0.976 nan 8.240 nan 0.000 0.514 412 T N 0.114 114.647 114.554 -0.036 0.000 3.040 412 T HA 0.254 4.602 4.350 -0.004 0.000 0.250 412 T C 0.608 175.263 174.700 -0.075 0.000 1.058 412 T CA -0.225 61.820 62.100 -0.091 0.000 0.988 412 T CB -0.642 68.155 68.868 -0.118 0.000 0.993 412 T HN 0.641 nan 8.240 nan 0.000 0.519 413 N N 1.895 120.617 118.700 0.037 0.000 2.356 413 N HA 0.403 5.140 4.740 -0.004 0.000 0.252 413 N C -0.542 174.850 175.510 -0.197 0.000 1.241 413 N CA 0.162 53.230 53.050 0.030 0.000 0.861 413 N CB 0.295 38.923 38.487 0.234 0.000 1.075 413 N HN 0.582 nan 8.380 nan 0.000 0.461 414 A N 2.097 124.469 122.820 -0.747 0.000 2.488 414 A HA 0.588 4.905 4.320 -0.004 0.000 0.298 414 A C -1.566 175.437 177.584 -0.969 0.000 1.044 414 A CA -0.609 51.103 52.037 -0.541 0.000 0.693 414 A CB 1.057 19.860 19.000 -0.329 0.000 1.272 414 A HN 0.800 nan 8.150 nan 0.000 0.402 415 H N 0.551 119.470 119.070 -0.251 0.000 2.895 415 H HA 0.638 5.192 4.556 -0.005 0.000 0.373 415 H C -0.851 174.439 175.328 -0.063 0.000 1.174 415 H CA -0.658 55.301 56.048 -0.149 0.000 1.144 415 H CB 1.563 31.321 29.762 -0.007 0.000 1.793 415 H HN 0.498 nan 8.280 nan 0.000 0.551 416 I N 2.960 123.594 120.570 0.106 0.000 2.354 416 I HA 0.293 4.460 4.170 -0.004 0.000 0.292 416 I C -0.106 176.060 176.117 0.080 0.000 0.989 416 I CA -0.350 61.008 61.300 0.098 0.000 1.188 416 I CB 0.584 38.654 38.000 0.118 0.000 1.342 416 I HN 0.460 nan 8.210 nan 0.000 0.457 417 I N 5.264 125.839 120.570 0.009 0.000 2.404 417 I HA 0.323 4.491 4.170 -0.004 0.000 0.293 417 I C -0.014 176.003 176.117 -0.168 0.000 0.992 417 I CA -0.272 60.991 61.300 -0.061 0.000 1.149 417 I CB 1.967 39.926 38.000 -0.068 0.000 1.315 417 I HN 0.473 nan 8.210 nan 0.000 0.446 418 T N 6.991 121.455 114.554 -0.149 0.000 2.791 418 T HA 0.503 4.850 4.350 -0.004 0.000 0.288 418 T C -0.056 174.501 174.700 -0.239 0.000 0.999 418 T CA -0.486 61.504 62.100 -0.183 0.000 0.952 418 T CB 0.663 69.487 68.868 -0.073 0.000 0.938 418 T HN 0.257 nan 8.240 nan 0.000 0.444 419 L N 2.322 123.305 121.223 -0.400 0.000 2.399 419 L HA 0.678 5.016 4.340 -0.004 0.000 0.266 419 L C 1.194 178.045 176.870 -0.032 0.000 1.114 419 L CA -0.332 54.257 54.840 -0.420 0.000 0.804 419 L CB 0.849 42.293 42.059 -1.026 0.000 1.146 419 L HN 0.784 nan 8.230 nan 0.000 0.451 420 G N 0.551 109.435 108.800 0.140 0.000 3.407 420 G HA2 0.278 4.236 3.960 -0.004 0.000 0.187 420 G HA3 0.278 4.236 3.960 -0.004 0.000 0.187 420 G C -0.619 174.516 174.900 0.392 0.000 1.262 420 G CA -0.227 45.019 45.100 0.242 0.000 0.808 420 G HN 0.418 nan 8.290 nan 0.000 0.687 421 E N 1.467 121.759 120.200 0.154 0.000 2.301 421 E HA 0.386 4.734 4.350 -0.004 0.000 0.275 421 E C -2.251 174.163 176.600 -0.309 0.000 1.030 421 E CA -2.128 54.277 56.400 0.010 0.000 0.852 421 E CB 1.229 30.900 29.700 -0.048 0.000 1.060 421 E HN 0.007 nan 8.360 nan 0.000 0.401 422 P HA 0.031 nan 4.420 nan 0.000 0.265 422 P C 0.735 177.447 177.300 -0.980 0.000 1.187 422 P CA 1.002 63.329 63.100 -1.289 0.000 0.766 422 P CB 0.505 31.917 31.700 -0.481 0.000 0.820 423 G N 1.203 109.090 108.800 -1.522 0.000 2.258 423 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.233 423 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.233 423 G C 0.353 175.130 174.900 -0.204 0.000 1.006 423 G CA 0.326 45.144 45.100 -0.469 0.000 0.620 423 G HN 0.846 nan 8.290 nan 0.000 0.511 424 T N -0.767 113.673 114.554 -0.190 0.000 2.922 424 T HA 0.648 4.995 4.350 -0.004 0.000 0.285 424 T C 0.343 175.263 174.700 0.367 0.000 1.005 424 T CA 0.477 62.637 62.100 0.099 0.000 1.061 424 T CB 1.860 70.762 68.868 0.057 0.000 1.007 424 T HN 0.465 nan 8.240 nan 0.000 0.502 425 S N 4.207 120.060 115.700 0.255 0.000 2.405 425 S HA 0.319 4.787 4.470 -0.004 0.000 0.291 425 S C -1.766 172.936 174.600 0.170 0.000 1.137 425 S CA -0.901 57.442 58.200 0.237 0.000 1.061 425 S CB -0.154 63.140 63.200 0.157 0.000 1.001 425 S HN 0.682 nan 8.310 nan 0.000 0.507 426 P HA 0.108 nan 4.420 nan 0.000 0.272 426 P C -0.484 176.837 177.300 0.035 0.000 1.230 426 P CA -0.482 62.640 63.100 0.036 0.000 0.788 426 P CB 0.438 32.060 31.700 -0.131 0.000 0.949 427 N N 0.472 119.180 118.700 0.012 0.000 2.472 427 N HA 0.313 5.050 4.740 -0.004 0.000 0.277 427 N C -0.830 174.701 175.510 0.034 0.000 1.081 427 N CA -0.225 52.845 53.050 0.033 0.000 0.973 427 N CB 0.440 38.947 38.487 0.033 0.000 1.105 427 N HN 0.433 nan 8.380 nan 0.000 0.470 428 T N 0.298 114.893 114.554 0.069 0.000 2.886 428 T HA 0.650 4.998 4.350 -0.004 0.000 0.292 428 T C -0.272 174.523 174.700 0.159 0.000 1.012 428 T CA -0.796 61.367 62.100 0.106 0.000 0.982 428 T CB 0.761 69.686 68.868 0.095 0.000 1.018 428 T HN 0.401 nan 8.240 nan 0.000 0.451 429 V N 0.003 120.033 119.914 0.195 0.000 3.160 429 V HA 0.834 4.951 4.120 -0.004 0.000 0.310 429 V C -0.742 175.501 176.094 0.248 0.000 1.181 429 V CA -1.531 60.896 62.300 0.212 0.000 1.047 429 V CB 1.604 33.516 31.823 0.148 0.000 1.068 429 V HN 0.875 nan 8.190 nan 0.000 0.441 430 F N 1.717 121.689 119.950 0.037 0.000 2.418 430 F HA 0.715 5.240 4.527 -0.004 0.000 0.341 430 F C 0.820 176.598 175.800 -0.037 0.000 1.120 430 F CA 0.352 58.282 58.000 -0.117 0.000 1.232 430 F CB 1.091 40.011 39.000 -0.133 0.000 1.175 430 F HN 0.927 nan 8.300 nan 0.000 0.569 431 A N 4.663 127.244 122.820 -0.400 0.000 2.279 431 A HA 0.493 4.810 4.320 -0.004 0.000 0.306 431 A C 0.677 178.354 177.584 0.154 0.000 1.300 431 A CA 0.459 52.427 52.037 -0.116 0.000 0.925 431 A CB 0.289 19.099 19.000 -0.317 0.000 1.152 431 A HN 1.126 nan 8.150 nan 0.000 0.544 432 S N 1.979 117.840 115.700 0.268 0.000 4.110 432 S HA -0.350 4.117 4.470 -0.004 0.000 0.573 432 S C 1.127 175.899 174.600 0.287 0.000 1.936 432 S CA 2.154 60.518 58.200 0.274 0.000 4.227 432 S CB -0.998 62.438 63.200 0.393 0.000 0.327 432 S HN 1.348 nan 8.310 nan 0.000 0.532 433 N N 1.842 120.666 118.700 0.207 0.000 2.275 433 N HA 0.420 5.157 4.740 -0.004 0.000 0.236 433 N C 0.135 175.709 175.510 0.107 0.000 1.154 433 N CA 1.606 54.737 53.050 0.136 0.000 0.866 433 N CB 0.464 38.925 38.487 -0.044 0.000 1.093 433 N HN 1.253 nan 8.380 nan 0.000 0.515 434 G N 0.125 108.943 108.800 0.030 0.000 2.828 434 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.463 434 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.463 434 G C -0.591 173.822 174.900 -0.811 0.000 1.394 434 G CA -0.407 44.496 45.100 -0.329 0.000 0.862 434 G HN 0.233 nan 8.290 nan 0.000 0.540 435 L N -0.409 120.349 121.223 -0.775 0.000 2.464 435 L HA 0.282 4.620 4.340 -0.004 0.000 0.264 435 L C 1.643 178.168 176.870 -0.574 0.000 1.199 435 L CA -0.516 53.821 54.840 -0.839 0.000 0.818 435 L CB 0.368 42.150 42.059 -0.461 0.000 1.102 435 L HN 0.637 nan 8.230 nan 0.000 0.473 436 Y N 0.590 120.568 120.300 -0.538 0.000 2.293 436 Y HA -0.042 4.505 4.550 -0.004 0.000 0.291 436 Y C 0.320 175.715 175.900 -0.842 0.000 1.137 436 Y CA 1.206 58.913 58.100 -0.655 0.000 1.202 436 Y CB 0.113 38.127 38.460 -0.743 0.000 0.990 436 Y HN 0.232 nan 8.280 nan 0.000 0.537 437 F N -0.840 119.070 119.950 -0.066 0.000 2.536 437 F HA 0.582 5.106 4.527 -0.005 0.000 0.322 437 F C 0.135 175.830 175.800 -0.174 0.000 1.144 437 F CA -1.858 56.079 58.000 -0.105 0.000 0.924 437 F CB 0.708 39.647 39.000 -0.100 0.000 1.181 437 F HN -0.280 nan 8.300 nan 0.000 0.438 438 A N 4.767 127.591 122.820 0.006 0.000 2.540 438 A HA 0.619 4.936 4.320 -0.004 0.000 0.239 438 A C 0.134 177.654 177.584 -0.107 0.000 1.061 438 A CA -0.125 51.872 52.037 -0.067 0.000 0.758 438 A CB 0.115 19.084 19.000 -0.052 0.000 0.991 438 A HN 0.902 nan 8.150 nan 0.000 0.502 439 R N 0.368 120.746 120.500 -0.204 0.000 2.629 439 R HA 0.740 5.077 4.340 -0.004 0.000 0.266 439 R C -1.147 175.001 176.300 -0.253 0.000 1.051 439 R CA -0.618 55.318 56.100 -0.274 0.000 0.895 439 R CB 1.358 31.425 30.300 -0.388 0.000 1.246 439 R HN 0.547 nan 8.270 nan 0.000 0.459 440 T N 1.068 115.517 114.554 -0.175 0.000 2.909 440 T HA 0.568 4.915 4.350 -0.004 0.000 0.299 440 T C -0.747 173.853 174.700 -0.168 0.000 1.073 440 T CA -0.238 61.726 62.100 -0.226 0.000 0.999 440 T CB 0.524 69.059 68.868 -0.555 0.000 1.098 440 T HN 0.573 nan 8.240 nan 0.000 0.477 441 F N 1.803 121.782 119.950 0.048 0.000 2.746 441 F HA -0.168 4.356 4.527 -0.005 0.000 0.315 441 F C 0.780 176.525 175.800 -0.091 0.000 0.666 441 F CA 0.644 58.595 58.000 -0.082 0.000 1.381 441 F CB -2.904 36.063 39.000 -0.055 0.000 1.739 441 F HN 0.808 nan 8.300 nan 0.000 0.322 442 H N 0.079 119.138 119.070 -0.018 0.000 2.581 442 H HA 0.744 5.297 4.556 -0.005 0.000 0.369 442 H C 0.641 175.934 175.328 -0.059 0.000 1.351 442 H CA 0.359 56.374 56.048 -0.056 0.000 1.434 442 H CB 0.771 30.505 29.762 -0.047 0.000 1.558 442 H HN 0.223 nan 8.280 nan 0.000 0.608 443 T N -1.964 112.566 114.554 -0.040 0.000 2.883 443 T HA 0.631 4.978 4.350 -0.004 0.000 0.296 443 T C -0.643 174.073 174.700 0.026 0.000 1.117 443 T CA -0.660 61.388 62.100 -0.086 0.000 1.006 443 T CB 1.634 70.461 68.868 -0.069 0.000 1.191 443 T HN 0.958 nan 8.240 nan 0.000 0.508 444 S N -0.411 115.326 115.700 0.060 0.000 2.570 444 S HA 0.829 5.297 4.470 -0.004 0.000 0.270 444 S C -0.829 173.876 174.600 0.176 0.000 1.149 444 S CA -0.456 57.842 58.200 0.163 0.000 0.837 444 S CB 1.211 64.626 63.200 0.360 0.000 1.124 444 S HN 2.047 nan 8.310 nan 0.000 0.465 445 V N -1.642 118.412 119.914 0.234 0.000 2.971 445 V HA 0.911 5.028 4.120 -0.004 0.000 0.309 445 V C -0.606 175.607 176.094 0.199 0.000 1.130 445 V CA -0.877 61.544 62.300 0.201 0.000 0.964 445 V CB 1.344 33.288 31.823 0.202 0.000 1.029 445 V HN 1.200 nan 8.190 nan 0.000 0.427 446 V N 5.308 125.321 119.914 0.165 0.000 2.432 446 V HA 0.549 4.666 4.120 -0.004 0.000 0.275 446 V C -0.041 176.114 176.094 0.101 0.000 1.043 446 V CA -0.230 62.163 62.300 0.155 0.000 0.925 446 V CB 0.894 32.828 31.823 0.185 0.000 0.985 446 V HN 0.858 nan 8.190 nan 0.000 0.466 447 L N 7.796 129.069 121.223 0.084 0.000 2.431 447 L HA 0.445 4.782 4.340 -0.004 0.000 0.260 447 L C -1.324 175.492 176.870 -0.090 0.000 1.098 447 L CA -1.840 53.015 54.840 0.026 0.000 0.800 447 L CB 1.142 43.287 42.059 0.143 0.000 1.210 447 L HN 0.407 nan 8.230 nan 0.000 0.465 448 P HA -0.195 nan 4.420 nan 0.000 0.216 448 P C 0.559 177.713 177.300 -0.244 0.000 1.150 448 P CA 1.287 64.085 63.100 -0.504 0.000 0.843 448 P CB -0.022 31.046 31.700 -1.055 0.000 0.787 449 D N -2.234 118.057 120.400 -0.181 0.000 2.349 449 D HA 0.069 4.707 4.640 -0.004 0.000 0.224 449 D C 1.443 177.733 176.300 -0.017 0.000 1.029 449 D CA 0.785 54.732 54.000 -0.089 0.000 0.879 449 D CB -0.951 39.813 40.800 -0.059 0.000 0.906 449 D HN 0.263 nan 8.370 nan 0.000 0.528 450 G N -0.024 108.788 108.800 0.020 0.000 2.175 450 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.244 450 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.244 450 G C 0.420 175.332 174.900 0.019 0.000 0.982 450 G CA 0.396 45.545 45.100 0.082 0.000 0.641 450 G HN 0.844 nan 8.290 nan 0.000 0.527 451 S N -0.222 115.480 115.700 0.003 0.000 2.603 451 S HA 0.668 5.135 4.470 -0.004 0.000 0.268 451 S C 0.040 174.662 174.600 0.037 0.000 1.317 451 S CA 0.546 58.730 58.200 -0.027 0.000 1.012 451 S CB 1.886 65.082 63.200 -0.007 0.000 0.926 451 S HN 0.580 nan 8.310 nan 0.000 0.539 452 T N 2.798 117.369 114.554 0.027 0.000 2.770 452 T HA 0.405 4.753 4.350 -0.004 0.000 0.283 452 T C -0.882 173.886 174.700 0.113 0.000 0.988 452 T CA -0.284 61.861 62.100 0.075 0.000 0.957 452 T CB 0.199 69.082 68.868 0.025 0.000 0.930 452 T HN 0.543 nan 8.240 nan 0.000 0.443 453 F N 5.041 124.989 119.950 -0.003 0.000 2.411 453 F HA 0.621 5.149 4.527 0.001 0.000 0.350 453 F C -0.683 175.107 175.800 -0.016 0.000 1.114 453 F CA -1.451 56.527 58.000 -0.035 0.000 1.135 453 F CB 0.274 39.244 39.000 -0.051 0.000 1.120 453 F HN 0.424 nan 8.300 nan 0.000 0.495 454 I N 5.885 126.096 120.570 -0.599 0.000 2.436 454 I HA 0.352 4.519 4.170 -0.004 0.000 0.289 454 I C -0.245 175.470 176.117 -0.670 0.000 1.010 454 I CA -0.468 60.580 61.300 -0.422 0.000 1.098 454 I CB 1.978 39.798 38.000 -0.300 0.000 1.266 454 I HN 0.551 nan 8.210 nan 0.000 0.434 455 T N 3.451 117.738 114.554 -0.445 0.000 2.883 455 T HA 0.746 5.093 4.350 -0.004 0.000 0.301 455 T C 0.002 174.628 174.700 -0.124 0.000 1.158 455 T CA 0.651 62.543 62.100 -0.347 0.000 1.007 455 T CB 1.689 70.341 68.868 -0.360 0.000 1.186 455 T HN 1.109 nan 8.240 nan 0.000 0.499 456 G N 1.385 110.090 108.800 -0.158 0.000 2.562 456 G HA2 0.353 4.310 3.960 -0.004 0.000 0.250 456 G HA3 0.353 4.310 3.960 -0.004 0.000 0.250 456 G C 0.675 175.496 174.900 -0.132 0.000 1.269 456 G CA 0.311 45.309 45.100 -0.170 0.000 0.919 456 G HN 2.455 nan 8.290 nan 0.000 0.574 457 G N -1.742 107.005 108.800 -0.088 0.000 2.796 457 G HA2 0.508 4.465 3.960 -0.004 0.000 0.571 457 G HA3 0.508 4.465 3.960 -0.004 0.000 0.571 457 G C -0.293 174.521 174.900 -0.143 0.000 1.370 457 G CA 0.990 46.072 45.100 -0.031 0.000 0.856 457 G HN 2.516 nan 8.290 nan 0.000 0.538 458 Q N -1.425 118.304 119.800 -0.118 0.000 2.456 458 Q HA 0.680 5.018 4.340 -0.004 0.000 0.284 458 Q C 0.963 176.878 176.000 -0.141 0.000 1.061 458 Q CA -0.637 55.082 55.803 -0.140 0.000 0.799 458 Q CB 1.755 30.447 28.738 -0.077 0.000 1.445 458 Q HN 0.778 nan 8.270 nan 0.000 0.411 459 R N 0.462 120.890 120.500 -0.120 0.000 2.115 459 R HA 0.043 4.380 4.340 -0.004 0.000 0.226 459 R C 0.143 176.385 176.300 -0.096 0.000 1.100 459 R CA 0.939 56.982 56.100 -0.096 0.000 0.980 459 R CB 0.433 30.697 30.300 -0.061 0.000 0.875 459 R HN 0.659 nan 8.270 nan 0.000 0.445 460 R N -0.251 120.198 120.500 -0.086 0.000 2.532 460 R HA 0.281 4.618 4.340 -0.004 0.000 0.297 460 R C -1.200 175.056 176.300 -0.073 0.000 0.984 460 R CA -0.436 55.618 56.100 -0.077 0.000 0.884 460 R CB 1.830 32.106 30.300 -0.040 0.000 1.182 460 R HN 0.193 nan 8.270 nan 0.000 0.442 461 G N 4.922 113.647 108.800 -0.126 0.000 2.367 461 G HA2 0.381 4.338 3.960 -0.004 0.000 0.280 461 G HA3 0.381 4.338 3.960 -0.004 0.000 0.280 461 G C -0.291 174.681 174.900 0.120 0.000 1.175 461 G CA -0.249 44.797 45.100 -0.090 0.000 1.001 461 G HN 0.587 nan 8.290 nan 0.000 0.437 462 I N 4.437 125.128 120.570 0.202 0.000 2.649 462 I HA 0.190 4.357 4.170 -0.004 0.000 0.275 462 I C -2.407 173.715 176.117 0.009 0.000 1.153 462 I CA -1.775 59.583 61.300 0.097 0.000 1.069 462 I CB 2.703 40.740 38.000 0.061 0.000 1.227 462 I HN 0.263 nan 8.210 nan 0.000 0.505 463 P HA 0.067 nan 4.420 nan 0.000 0.264 463 P C -0.073 176.958 177.300 -0.448 0.000 1.179 463 P CA 0.515 63.125 63.100 -0.817 0.000 0.763 463 P CB 0.100 30.977 31.700 -1.373 0.000 0.806 464 F N -1.339 118.579 119.950 -0.053 0.000 2.794 464 F HA -0.224 4.300 4.527 -0.005 0.000 0.335 464 F C 0.621 176.436 175.800 0.024 0.000 0.653 464 F CA 0.974 58.989 58.000 0.025 0.000 1.266 464 F CB -2.027 37.004 39.000 0.051 0.000 1.666 464 F HN 0.337 nan 8.300 nan 0.000 0.314 465 E N 0.890 121.163 120.200 0.121 0.000 2.187 465 E HA 0.326 4.673 4.350 -0.004 0.000 0.268 465 E C -0.174 176.464 176.600 0.062 0.000 0.896 465 E CA -0.566 55.889 56.400 0.092 0.000 0.766 465 E CB 0.944 30.690 29.700 0.077 0.000 1.142 465 E HN 0.044 nan 8.360 nan 0.000 0.408 466 D N 2.902 123.337 120.400 0.058 0.000 2.663 466 D HA 0.031 4.668 4.640 -0.004 0.000 0.243 466 D C -0.106 176.194 176.300 0.000 0.000 1.218 466 D CA 0.249 54.271 54.000 0.036 0.000 0.846 466 D CB -0.098 40.749 40.800 0.077 0.000 1.014 466 D HN 0.331 nan 8.370 nan 0.000 0.476 467 S N -0.874 114.827 115.700 0.001 0.000 2.652 467 S HA 0.292 4.759 4.470 -0.004 0.000 0.270 467 S C 0.780 175.346 174.600 -0.056 0.000 1.243 467 S CA -0.309 57.882 58.200 -0.015 0.000 0.999 467 S CB 1.159 64.361 63.200 0.004 0.000 0.973 467 S HN 0.281 nan 8.310 nan 0.000 0.544 468 T N -2.124 112.393 114.554 -0.062 0.000 3.558 468 T HA -0.118 4.230 4.350 -0.004 0.000 0.391 468 T C -1.973 172.616 174.700 -0.185 0.000 0.766 468 T CA 0.357 62.402 62.100 -0.092 0.000 1.951 468 T CB -2.412 66.418 68.868 -0.062 0.000 1.743 468 T HN 0.670 nan 8.240 nan 0.000 0.688 469 P HA 0.502 nan 4.420 nan 0.000 0.275 469 P C -0.166 176.709 177.300 -0.708 0.000 1.228 469 P CA -0.535 62.225 63.100 -0.567 0.000 0.786 469 P CB 1.382 32.582 31.700 -0.833 0.000 0.927 470 V N 3.974 123.480 119.914 -0.681 0.000 2.328 470 V HA 0.189 4.307 4.120 -0.004 0.000 0.278 470 V C 0.718 176.407 176.094 -0.675 0.000 1.021 470 V CA -0.037 61.877 62.300 -0.644 0.000 0.838 470 V CB 0.258 31.784 31.823 -0.496 0.000 0.999 470 V HN 0.421 nan 8.190 nan 0.000 0.447 471 F N 1.086 120.808 119.950 -0.380 0.000 2.746 471 F HA 0.134 4.658 4.527 -0.005 0.000 0.297 471 F C 1.414 177.030 175.800 -0.306 0.000 1.113 471 F CA 0.026 57.828 58.000 -0.330 0.000 1.367 471 F CB 0.161 38.993 39.000 -0.279 0.000 1.111 471 F HN 0.364 nan 8.300 nan 0.000 0.590 472 T N 4.009 118.412 114.554 -0.252 0.000 2.727 472 T HA 0.261 4.609 4.350 -0.004 0.000 0.298 472 T C -2.420 172.195 174.700 -0.142 0.000 0.942 472 T CA -1.544 60.449 62.100 -0.179 0.000 0.997 472 T CB 0.945 69.691 68.868 -0.203 0.000 0.917 472 T HN -0.209 nan 8.240 nan 0.000 0.487 473 P HA 0.362 nan 4.420 nan 0.000 0.274 473 P C -0.426 176.846 177.300 -0.046 0.000 1.246 473 P CA -0.544 62.462 63.100 -0.155 0.000 0.795 473 P CB 0.944 32.510 31.700 -0.222 0.000 1.006 474 E N 0.273 120.414 120.200 -0.099 0.000 2.343 474 E HA 0.613 4.960 4.350 -0.004 0.000 0.270 474 E C -0.757 175.891 176.600 0.081 0.000 0.895 474 E CA -0.726 55.728 56.400 0.090 0.000 0.767 474 E CB 1.920 31.734 29.700 0.191 0.000 1.248 474 E HN 0.305 nan 8.360 nan 0.000 0.440 475 I N 2.151 122.851 120.570 0.217 0.000 2.436 475 I HA 0.231 4.398 4.170 -0.004 0.000 0.289 475 I C -1.277 174.924 176.117 0.139 0.000 1.010 475 I CA -0.930 60.483 61.300 0.188 0.000 1.098 475 I CB 1.127 39.248 38.000 0.201 0.000 1.266 475 I HN 0.498 nan 8.210 nan 0.000 0.434 476 Y N 7.004 127.168 120.300 -0.227 0.000 2.326 476 Y HA 0.500 5.047 4.550 -0.005 0.000 0.337 476 Y C -0.609 175.076 175.900 -0.359 0.000 1.023 476 Y CA -0.605 57.124 58.100 -0.619 0.000 1.143 476 Y CB 1.201 39.134 38.460 -0.877 0.000 1.183 476 Y HN 0.228 nan 8.280 nan 0.000 0.485 477 V N 10.589 129.973 119.914 -0.884 0.000 2.294 477 V HA 0.206 4.323 4.120 -0.004 0.000 0.272 477 V C -1.706 173.855 176.094 -0.888 0.000 1.027 477 V CA -1.573 60.385 62.300 -0.570 0.000 0.823 477 V CB 1.130 32.845 31.823 -0.180 0.000 1.030 477 V HN 0.747 nan 8.190 nan 0.000 0.457 478 P HA -0.144 nan 4.420 nan 0.000 0.215 478 P C 1.268 178.425 177.300 -0.238 0.000 1.157 478 P CA 1.171 64.005 63.100 -0.444 0.000 0.868 478 P CB 0.486 32.056 31.700 -0.216 0.000 0.788 479 E N -0.063 120.041 120.200 -0.160 0.000 2.118 479 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 479 E C 2.081 178.629 176.600 -0.088 0.000 0.992 479 E CA 1.338 57.691 56.400 -0.080 0.000 0.804 479 E CB -0.902 28.766 29.700 -0.054 0.000 0.741 479 E HN 0.467 nan 8.360 nan 0.000 0.458 480 Q N -0.093 119.621 119.800 -0.143 0.000 2.408 480 Q HA 0.017 4.354 4.340 -0.004 0.000 0.205 480 Q C -0.237 175.665 176.000 -0.162 0.000 0.919 480 Q CA 0.333 56.070 55.803 -0.110 0.000 0.932 480 Q CB 0.412 29.123 28.738 -0.046 0.000 1.058 480 Q HN 0.146 nan 8.270 nan 0.000 0.517 481 D N 0.950 121.177 120.400 -0.288 0.000 2.697 481 D HA -0.141 4.496 4.640 -0.004 0.000 0.235 481 D C -1.338 174.820 176.300 -0.236 0.000 1.167 481 D CA 0.968 54.826 54.000 -0.237 0.000 0.656 481 D CB -0.797 40.008 40.800 0.009 0.000 1.025 481 D HN 0.086 nan 8.370 nan 0.000 0.419 482 T N 0.895 115.139 114.554 -0.517 0.000 2.933 482 T HA 0.529 4.877 4.350 -0.004 0.000 0.305 482 T C -0.405 174.000 174.700 -0.492 0.000 1.092 482 T CA -0.598 61.284 62.100 -0.364 0.000 1.008 482 T CB 0.703 69.348 68.868 -0.372 0.000 1.102 482 T HN 0.032 nan 8.240 nan 0.000 0.469 483 F N 1.975 121.809 119.950 -0.193 0.000 2.404 483 F HA 0.587 5.111 4.527 -0.004 0.000 0.339 483 F C -0.384 175.349 175.800 -0.112 0.000 1.105 483 F CA -0.526 57.467 58.000 -0.012 0.000 1.087 483 F CB 0.940 39.989 39.000 0.082 0.000 1.143 483 F HN 0.480 nan 8.300 nan 0.000 0.491 484 Y N 2.032 122.524 120.300 0.320 0.000 2.338 484 Y HA 0.348 4.896 4.550 -0.003 0.000 0.333 484 Y C -0.039 175.896 175.900 0.058 0.000 0.968 484 Y CA -1.250 56.946 58.100 0.161 0.000 1.123 484 Y CB 1.478 39.979 38.460 0.068 0.000 1.165 484 Y HN 0.413 nan 8.280 nan 0.000 0.452 485 K N 3.036 123.406 120.400 -0.051 0.000 2.355 485 K HA 0.174 4.491 4.320 -0.004 0.000 0.270 485 K C -0.182 176.473 176.600 0.092 0.000 1.003 485 K CA -0.393 55.855 56.287 -0.066 0.000 0.957 485 K CB 0.551 32.878 32.500 -0.288 0.000 0.939 485 K HN 0.559 nan 8.250 nan 0.000 0.482 486 Q N 1.046 120.930 119.800 0.141 0.000 2.385 486 Q HA 0.272 4.609 4.340 -0.004 0.000 0.262 486 Q C -0.324 175.815 176.000 0.231 0.000 1.050 486 Q CA -0.883 55.051 55.803 0.219 0.000 0.903 486 Q CB 0.737 29.657 28.738 0.304 0.000 1.325 486 Q HN 0.486 nan 8.270 nan 0.000 0.485 487 N N 2.344 121.229 118.700 0.308 0.000 2.492 487 N HA 0.187 4.925 4.740 -0.004 0.000 0.260 487 N C -2.235 173.508 175.510 0.388 0.000 1.215 487 N CA -0.743 52.476 53.050 0.282 0.000 0.923 487 N CB 0.176 38.825 38.487 0.270 0.000 1.092 487 N HN 0.223 nan 8.380 nan 0.000 0.448 488 P HA 0.079 nan 4.420 nan 0.000 0.274 488 P C -0.394 176.897 177.300 -0.014 0.000 1.231 488 P CA -0.360 62.804 63.100 0.106 0.000 0.790 488 P CB 0.773 32.478 31.700 0.008 0.000 0.951 489 N N -0.191 118.317 118.700 -0.320 0.000 2.563 489 N HA 0.201 4.939 4.740 -0.004 0.000 0.288 489 N C 0.058 175.338 175.510 -0.382 0.000 1.246 489 N CA -0.679 51.958 53.050 -0.688 0.000 0.946 489 N CB 0.844 38.316 38.487 -1.692 0.000 1.213 489 N HN 0.174 nan 8.380 nan 0.000 0.578 490 S N -1.117 114.370 115.700 -0.356 0.000 2.540 490 S HA 0.415 4.882 4.470 -0.004 0.000 0.222 490 S C 0.316 174.799 174.600 -0.194 0.000 1.008 490 S CA -0.403 57.592 58.200 -0.341 0.000 0.939 490 S CB -0.104 62.965 63.200 -0.219 0.000 0.865 490 S HN 0.487 nan 8.310 nan 0.000 0.499 491 I N 1.744 122.240 120.570 -0.123 0.000 2.404 491 I HA 0.336 4.504 4.170 -0.004 0.000 0.293 491 I C -0.418 175.645 176.117 -0.091 0.000 0.992 491 I CA -0.804 60.449 61.300 -0.078 0.000 1.149 491 I CB 1.940 39.845 38.000 -0.159 0.000 1.315 491 I HN -0.195 nan 8.210 nan 0.000 0.446 492 V N 7.057 126.928 119.914 -0.071 0.000 2.585 492 V HA 0.157 4.275 4.120 -0.004 0.000 0.296 492 V C 0.304 176.148 176.094 -0.416 0.000 1.035 492 V CA -0.071 62.090 62.300 -0.231 0.000 1.084 492 V CB 0.265 32.015 31.823 -0.121 0.000 0.953 492 V HN 0.589 nan 8.190 nan 0.000 0.483 493 R N 4.417 124.717 120.500 -0.333 0.000 2.472 493 R HA 0.466 4.803 4.340 -0.004 0.000 0.294 493 R C -0.404 175.788 176.300 -0.180 0.000 1.243 493 R CA -0.188 55.744 56.100 -0.280 0.000 1.023 493 R CB 1.267 31.426 30.300 -0.235 0.000 1.157 493 R HN 0.638 nan 8.270 nan 0.000 0.530 494 V N -0.850 118.983 119.914 -0.135 0.000 6.168 494 V HA 0.485 4.602 4.120 -0.004 0.000 0.275 494 V C 0.322 176.366 176.094 -0.083 0.000 1.598 494 V CA -1.000 61.290 62.300 -0.017 0.000 0.646 494 V CB -0.212 31.628 31.823 0.028 0.000 1.463 494 V HN 0.428 nan 8.190 nan 0.000 0.394 495 Y N 1.787 121.858 120.300 -0.381 0.000 2.895 495 Y HA 0.075 4.623 4.550 -0.004 0.000 0.334 495 Y C 1.105 176.697 175.900 -0.513 0.000 1.261 495 Y CA 1.746 59.339 58.100 -0.846 0.000 1.560 495 Y CB -1.084 36.636 38.460 -1.234 0.000 1.253 495 Y HN 0.802 nan 8.280 nan 0.000 0.582 496 H N 1.054 119.481 119.070 -1.071 0.000 3.049 496 H HA -0.179 4.375 4.556 -0.004 0.000 0.250 496 H C 0.235 175.263 175.328 -0.501 0.000 1.219 496 H CA 0.108 55.640 56.048 -0.860 0.000 1.117 496 H CB -1.359 28.083 29.762 -0.533 0.000 1.251 496 H HN 0.582 nan 8.280 nan 0.000 0.338 497 S N 0.584 116.099 115.700 -0.308 0.000 2.730 497 S HA 0.762 5.230 4.470 -0.004 0.000 0.284 497 S C 0.208 174.672 174.600 -0.226 0.000 1.153 497 S CA -0.366 57.702 58.200 -0.220 0.000 0.995 497 S CB 2.603 65.695 63.200 -0.181 0.000 1.058 497 S HN 0.433 nan 8.310 nan 0.000 0.552 498 I N -2.808 117.671 120.570 -0.152 0.000 2.994 498 I HA 0.847 5.014 4.170 -0.004 0.000 0.306 498 I C -1.025 175.091 176.117 -0.002 0.000 1.195 498 I CA -0.717 60.523 61.300 -0.100 0.000 1.001 498 I CB 2.196 40.142 38.000 -0.089 0.000 1.244 498 I HN 0.549 nan 8.210 nan 0.000 0.437 499 S N 4.022 119.752 115.700 0.050 0.000 2.548 499 S HA 0.847 5.314 4.470 -0.004 0.000 0.276 499 S C -0.960 173.742 174.600 0.170 0.000 1.129 499 S CA -0.598 57.692 58.200 0.150 0.000 0.931 499 S CB 1.592 64.906 63.200 0.190 0.000 1.068 499 S HN 0.597 nan 8.310 nan 0.000 0.480 500 L N 2.289 123.661 121.223 0.249 0.000 2.434 500 L HA 0.566 4.904 4.340 -0.004 0.000 0.260 500 L C -1.229 175.770 176.870 0.215 0.000 0.983 500 L CA -0.948 54.017 54.840 0.208 0.000 0.820 500 L CB 1.858 44.033 42.059 0.192 0.000 1.361 500 L HN 0.495 nan 8.230 nan 0.000 0.410 501 L N 3.074 124.391 121.223 0.158 0.000 2.331 501 L HA 0.441 4.779 4.340 -0.004 0.000 0.278 501 L C -0.690 176.272 176.870 0.152 0.000 1.106 501 L CA 0.341 55.266 54.840 0.142 0.000 0.824 501 L CB 0.709 42.831 42.059 0.105 0.000 1.142 501 L HN 0.367 nan 8.230 nan 0.000 0.443 502 L N 6.831 128.159 121.223 0.175 0.000 2.357 502 L HA 0.397 4.735 4.340 -0.004 0.000 0.273 502 L C -1.342 175.638 176.870 0.183 0.000 1.080 502 L CA -1.706 53.236 54.840 0.171 0.000 0.803 502 L CB 0.615 42.794 42.059 0.200 0.000 1.174 502 L HN 0.495 nan 8.230 nan 0.000 0.443 503 P HA -0.182 nan 4.420 nan 0.000 0.222 503 P C 0.406 177.799 177.300 0.156 0.000 1.142 503 P CA 1.094 64.252 63.100 0.097 0.000 0.788 503 P CB -0.017 31.718 31.700 0.058 0.000 0.767 504 D N -2.721 117.780 120.400 0.168 0.000 2.339 504 D HA 0.143 4.780 4.640 -0.004 0.000 0.217 504 D C 1.374 177.803 176.300 0.215 0.000 1.050 504 D CA 0.485 54.583 54.000 0.163 0.000 0.856 504 D CB -0.850 40.002 40.800 0.087 0.000 0.922 504 D HN 0.164 nan 8.370 nan 0.000 0.518 505 G N -0.087 108.866 108.800 0.255 0.000 2.157 505 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.248 505 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.248 505 G C 0.268 175.244 174.900 0.127 0.000 0.979 505 G CA -0.127 45.050 45.100 0.129 0.000 0.650 505 G HN 0.437 nan 8.290 nan 0.000 0.529 506 R N -0.762 119.792 120.500 0.089 0.000 2.596 506 R HA 0.657 4.995 4.340 -0.004 0.000 0.267 506 R C -0.133 176.193 176.300 0.044 0.000 1.026 506 R CA -0.615 55.488 56.100 0.004 0.000 1.087 506 R CB 1.699 32.013 30.300 0.023 0.000 1.132 506 R HN 0.079 nan 8.270 nan 0.000 0.531 507 V N 2.328 122.228 119.914 -0.024 0.000 2.435 507 V HA 0.282 4.400 4.120 -0.004 0.000 0.290 507 V C -0.724 175.471 176.094 0.169 0.000 1.030 507 V CA -0.644 61.684 62.300 0.047 0.000 0.881 507 V CB 1.356 33.076 31.823 -0.171 0.000 0.983 507 V HN 0.526 nan 8.190 nan 0.000 0.445 508 F N 5.337 125.351 119.950 0.106 0.000 2.371 508 F HA 0.434 4.956 4.527 -0.007 0.000 0.363 508 F C 0.287 176.172 175.800 0.142 0.000 1.122 508 F CA -0.074 58.000 58.000 0.123 0.000 1.129 508 F CB 0.481 39.576 39.000 0.158 0.000 1.173 508 F HN 0.592 nan 8.300 nan 0.000 0.489 509 N N 4.579 123.198 118.700 -0.135 0.000 2.407 509 N HA 0.679 5.416 4.740 -0.004 0.000 0.277 509 N C -0.720 174.639 175.510 -0.252 0.000 0.995 509 N CA -0.283 52.761 53.050 -0.011 0.000 0.903 509 N CB 1.534 40.226 38.487 0.342 0.000 1.218 509 N HN 0.859 nan 8.380 nan 0.000 0.487 510 G N 0.968 109.638 108.800 -0.216 0.000 2.606 510 G HA2 0.676 4.633 3.960 -0.004 0.000 0.300 510 G HA3 0.676 4.633 3.960 -0.004 0.000 0.300 510 G C -0.285 174.522 174.900 -0.156 0.000 1.360 510 G CA -0.039 44.918 45.100 -0.239 0.000 0.783 510 G HN 0.873 nan 8.290 nan 0.000 0.484 511 G N -1.722 107.003 108.800 -0.127 0.000 2.681 511 G HA2 0.542 4.499 3.960 -0.004 0.000 0.220 511 G HA3 0.542 4.499 3.960 -0.004 0.000 0.220 511 G C 0.743 175.570 174.900 -0.121 0.000 1.353 511 G CA 0.989 46.021 45.100 -0.113 0.000 0.872 511 G HN 3.013 nan 8.290 nan 0.000 0.557 512 G N -2.233 106.518 108.800 -0.081 0.000 2.841 512 G HA2 0.585 4.543 3.960 -0.004 0.000 0.684 512 G HA3 0.585 4.543 3.960 -0.004 0.000 0.684 512 G C 0.851 175.816 174.900 0.109 0.000 1.273 512 G CA 0.719 45.806 45.100 -0.022 0.000 0.811 512 G HN 3.190 nan 8.290 nan 0.000 0.631 513 G N 0.099 109.014 108.800 0.192 0.000 2.594 513 G HA2 0.395 4.353 3.960 -0.004 0.000 0.217 513 G HA3 0.395 4.353 3.960 -0.004 0.000 0.217 513 G C 0.404 175.577 174.900 0.454 0.000 1.163 513 G CA 0.709 45.978 45.100 0.281 0.000 1.074 513 G HN 2.588 nan 8.290 nan 0.000 0.589 514 L N -1.282 120.056 121.223 0.192 0.000 3.471 514 L HA -0.142 4.196 4.340 -0.004 0.000 0.454 514 L C 1.057 178.016 176.870 0.149 0.000 1.286 514 L CA 1.568 56.495 54.840 0.146 0.000 0.872 514 L CB -1.529 40.647 42.059 0.194 0.000 1.842 514 L HN 2.058 nan 8.230 nan 0.000 0.801 515 C N -1.783 117.491 119.300 -0.043 0.000 2.624 515 C HA 0.808 5.266 4.460 -0.004 0.000 0.263 515 C C 2.043 176.886 174.990 -0.245 0.000 1.587 515 C CA -0.358 58.475 59.018 -0.307 0.000 1.718 515 C CB -0.675 26.738 27.740 -0.545 0.000 3.050 515 C HN 1.561 nan 8.230 nan 0.000 0.517 516 G N 2.520 111.206 108.800 -0.190 0.000 2.672 516 G HA2 -0.385 3.573 3.960 -0.004 0.000 0.332 516 G HA3 -0.385 3.573 3.960 -0.004 0.000 0.332 516 G C 0.739 175.584 174.900 -0.091 0.000 1.213 516 G CA 1.316 46.328 45.100 -0.147 0.000 0.980 516 G HN 0.445 nan 8.290 nan 0.000 0.548 517 D N 1.598 121.942 120.400 -0.094 0.000 2.309 517 D HA -0.026 4.611 4.640 -0.004 0.000 0.212 517 D C 2.036 178.304 176.300 -0.053 0.000 0.968 517 D CA 1.262 55.224 54.000 -0.063 0.000 0.882 517 D CB -1.038 39.724 40.800 -0.063 0.000 0.918 517 D HN 0.906 nan 8.370 nan 0.000 0.503 518 C N 0.861 120.118 119.300 -0.071 0.000 2.796 518 C HA 0.169 4.626 4.460 -0.004 0.000 0.394 518 C C 2.027 176.991 174.990 -0.043 0.000 1.276 518 C CA 0.049 59.035 59.018 -0.053 0.000 2.038 518 C CB -0.196 27.514 27.740 -0.050 0.000 2.709 518 C HN 0.354 nan 8.230 nan 0.000 0.709 519 T N -3.196 111.330 114.554 -0.046 0.000 3.145 519 T HA 0.125 4.473 4.350 -0.004 0.000 0.255 519 T C 0.828 175.444 174.700 -0.140 0.000 1.039 519 T CA 0.531 62.582 62.100 -0.082 0.000 0.928 519 T CB -0.779 68.046 68.868 -0.071 0.000 1.029 519 T HN 1.031 nan 8.240 nan 0.000 0.554 520 T N -0.504 113.994 114.554 -0.093 0.000 3.186 520 T HA 0.263 4.611 4.350 -0.004 0.000 0.257 520 T C 0.283 174.898 174.700 -0.142 0.000 1.029 520 T CA -0.723 61.320 62.100 -0.095 0.000 0.916 520 T CB -0.345 68.561 68.868 0.063 0.000 1.041 520 T HN 0.155 nan 8.240 nan 0.000 0.562 521 N N 2.502 121.073 118.700 -0.215 0.000 2.514 521 N HA 0.244 4.982 4.740 -0.004 0.000 0.277 521 N C -1.074 174.180 175.510 -0.427 0.000 1.126 521 N CA -0.091 52.772 53.050 -0.313 0.000 0.978 521 N CB 0.653 38.858 38.487 -0.470 0.000 1.106 521 N HN 0.475 nan 8.380 nan 0.000 0.461 522 H N 0.976 119.861 119.070 -0.307 0.000 2.860 522 H HA 0.288 4.841 4.556 -0.004 0.000 0.312 522 H C -0.568 174.665 175.328 -0.157 0.000 0.995 522 H CA -0.448 55.523 56.048 -0.129 0.000 1.311 522 H CB 0.260 29.964 29.762 -0.096 0.000 1.478 522 H HN 0.429 nan 8.280 nan 0.000 0.508 523 F N 2.947 122.964 119.950 0.111 0.000 2.759 523 F HA 0.214 4.738 4.527 -0.006 0.000 0.322 523 F C 0.005 175.890 175.800 0.141 0.000 1.199 523 F CA -0.602 57.469 58.000 0.120 0.000 1.272 523 F CB -0.317 38.767 39.000 0.140 0.000 1.467 523 F HN 0.539 nan 8.300 nan 0.000 0.561 524 D N -0.221 120.300 120.400 0.202 0.000 2.768 524 D HA 0.776 5.414 4.640 -0.004 0.000 0.327 524 D C -1.309 174.962 176.300 -0.048 0.000 1.302 524 D CA -1.001 53.064 54.000 0.107 0.000 0.897 524 D CB 1.350 42.249 40.800 0.165 0.000 1.420 524 D HN 0.087 nan 8.370 nan 0.000 0.494 525 A N -0.773 121.950 122.820 -0.162 0.000 2.606 525 A HA 0.713 5.030 4.320 -0.004 0.000 0.293 525 A C -1.536 175.865 177.584 -0.305 0.000 1.082 525 A CA -0.749 51.051 52.037 -0.395 0.000 0.685 525 A CB 1.723 20.173 19.000 -0.916 0.000 1.284 525 A HN 0.483 nan 8.150 nan 0.000 0.408 526 Q N 0.282 119.948 119.800 -0.223 0.000 2.451 526 Q HA 0.593 4.931 4.340 -0.004 0.000 0.281 526 Q C -1.219 174.830 176.000 0.082 0.000 1.099 526 Q CA -0.950 54.878 55.803 0.041 0.000 0.806 526 Q CB 2.346 31.272 28.738 0.313 0.000 1.419 526 Q HN 0.607 nan 8.270 nan 0.000 0.427 527 I N 1.667 122.318 120.570 0.134 0.000 2.359 527 I HA 0.312 4.479 4.170 -0.004 0.000 0.294 527 I C -0.652 175.458 176.117 -0.011 0.000 0.987 527 I CA -0.373 60.976 61.300 0.082 0.000 1.225 527 I CB 0.514 38.571 38.000 0.096 0.000 1.366 527 I HN 0.549 nan 8.210 nan 0.000 0.466 528 F N 5.508 125.163 119.950 -0.492 0.000 2.427 528 F HA 0.468 4.995 4.527 0.001 0.000 0.346 528 F C -0.010 175.449 175.800 -0.568 0.000 1.120 528 F CA -0.257 57.166 58.000 -0.961 0.000 1.033 528 F CB 1.299 39.374 39.000 -1.542 0.000 1.126 528 F HN 0.365 nan 8.300 nan 0.000 0.462 529 T N 8.160 122.092 114.554 -1.038 0.000 2.770 529 T HA 0.367 4.715 4.350 -0.004 0.000 0.297 529 T C -2.649 171.360 174.700 -1.152 0.000 0.997 529 T CA -1.371 60.267 62.100 -0.769 0.000 0.949 529 T CB 1.130 69.787 68.868 -0.352 0.000 0.941 529 T HN 0.313 nan 8.240 nan 0.000 0.457 530 P HA 0.197 nan 4.420 nan 0.000 0.272 530 P C 0.809 177.735 177.300 -0.623 0.000 1.223 530 P CA -0.441 62.077 63.100 -0.970 0.000 0.784 530 P CB 0.632 31.634 31.700 -1.163 0.000 0.923 531 N N 1.698 120.183 118.700 -0.358 0.000 2.334 531 N HA -0.237 4.500 4.740 -0.004 0.000 0.187 531 N C 1.344 176.831 175.510 -0.039 0.000 1.016 531 N CA 1.301 54.316 53.050 -0.058 0.000 0.879 531 N CB -0.766 37.675 38.487 -0.076 0.000 0.965 531 N HN 0.466 nan 8.380 nan 0.000 0.438 532 Y N -0.989 119.256 120.300 -0.092 0.000 2.651 532 Y HA 0.110 4.655 4.550 -0.009 0.000 0.296 532 Y C 1.126 176.928 175.900 -0.164 0.000 1.150 532 Y CA 0.281 58.311 58.100 -0.116 0.000 1.348 532 Y CB -0.950 37.431 38.460 -0.131 0.000 0.983 532 Y HN 0.098 nan 8.280 nan 0.000 0.555 533 L N -1.056 120.139 121.223 -0.046 0.000 2.640 533 L HA 0.218 4.556 4.340 -0.004 0.000 0.230 533 L C -0.586 175.962 176.870 -0.536 0.000 1.123 533 L CA -0.194 54.485 54.840 -0.267 0.000 0.900 533 L CB -0.064 41.780 42.059 -0.358 0.000 1.146 533 L HN 0.044 nan 8.230 nan 0.000 0.484 534 Y N 0.000 120.272 120.300 -0.047 0.000 2.549 534 Y HA 0.337 4.890 4.550 0.005 0.000 0.339 534 Y C 0.339 176.219 175.900 -0.033 0.000 1.053 534 Y CA -1.643 56.426 58.100 -0.051 0.000 1.105 534 Y CB 1.044 39.455 38.460 -0.082 0.000 1.258 534 Y HN 0.028 nan 8.280 nan 0.000 0.478 535 N N -1.754 117.034 118.700 0.148 0.000 2.530 535 N HA 0.285 5.022 4.740 -0.004 0.000 0.283 535 N C 0.386 175.937 175.510 0.068 0.000 1.238 535 N CA -0.457 52.637 53.050 0.074 0.000 0.971 535 N CB 0.485 39.000 38.487 0.046 0.000 1.195 535 N HN 0.424 nan 8.380 nan 0.000 0.583 536 S N -0.377 115.343 115.700 0.034 0.000 2.387 536 S HA -0.220 4.247 4.470 -0.004 0.000 0.230 536 S C 1.025 175.628 174.600 0.005 0.000 1.035 536 S CA 1.517 59.724 58.200 0.013 0.000 1.014 536 S CB -0.937 62.267 63.200 0.006 0.000 0.836 536 S HN 0.672 nan 8.310 nan 0.000 0.466 537 N N 0.906 119.615 118.700 0.015 0.000 2.573 537 N HA 0.156 4.893 4.740 -0.004 0.000 0.187 537 N C 1.202 176.713 175.510 0.002 0.000 1.107 537 N CA 0.344 53.400 53.050 0.009 0.000 0.918 537 N CB -0.102 38.396 38.487 0.018 0.000 0.966 537 N HN 0.563 nan 8.380 nan 0.000 0.448 538 G N 0.248 109.049 108.800 0.001 0.000 2.159 538 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.256 538 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.256 538 G C -0.233 174.699 174.900 0.054 0.000 0.977 538 G CA -0.235 44.827 45.100 -0.064 0.000 0.652 538 G HN 0.295 nan 8.290 nan 0.000 0.531 539 N N -0.154 118.625 118.700 0.131 0.000 2.476 539 N HA 0.559 5.297 4.740 -0.004 0.000 0.276 539 N C 0.594 176.259 175.510 0.258 0.000 1.204 539 N CA -0.623 52.529 53.050 0.170 0.000 0.974 539 N CB 0.803 39.341 38.487 0.085 0.000 1.204 539 N HN 0.199 nan 8.380 nan 0.000 0.543 540 L N 1.217 122.526 121.223 0.143 0.000 2.455 540 L HA 0.191 4.528 4.340 -0.004 0.000 0.272 540 L C 1.059 177.912 176.870 -0.028 0.000 1.174 540 L CA -0.419 54.391 54.840 -0.050 0.000 0.869 540 L CB 0.261 42.261 42.059 -0.098 0.000 1.130 540 L HN 0.534 nan 8.230 nan 0.000 0.474 541 A N 3.086 125.868 122.820 -0.063 0.000 2.406 541 A HA 0.398 4.715 4.320 -0.004 0.000 0.243 541 A C 0.281 177.842 177.584 -0.039 0.000 1.082 541 A CA -0.317 51.700 52.037 -0.034 0.000 0.786 541 A CB 0.133 19.112 19.000 -0.036 0.000 1.029 541 A HN 0.709 nan 8.150 nan 0.000 0.495 542 T N 2.045 116.586 114.554 -0.022 0.000 2.856 542 T HA 0.452 4.799 4.350 -0.004 0.000 0.292 542 T C 0.099 174.786 174.700 -0.023 0.000 0.980 542 T CA -0.209 61.880 62.100 -0.019 0.000 1.091 542 T CB 0.471 69.334 68.868 -0.008 0.000 0.936 542 T HN 0.601 nan 8.240 nan 0.000 0.503 543 R N 2.867 123.353 120.500 -0.023 0.000 2.460 543 R HA 0.426 4.764 4.340 -0.004 0.000 0.303 543 R C -2.530 173.762 176.300 -0.014 0.000 0.968 543 R CA -2.079 54.008 56.100 -0.023 0.000 0.889 543 R CB 0.672 30.959 30.300 -0.021 0.000 1.123 543 R HN 0.419 nan 8.270 nan 0.000 0.455 544 P HA 0.046 nan 4.420 nan 0.000 0.270 544 P C -0.879 176.419 177.300 -0.003 0.000 1.223 544 P CA -0.027 63.068 63.100 -0.008 0.000 0.785 544 P CB 0.753 32.442 31.700 -0.019 0.000 0.923 545 K N 1.405 121.808 120.400 0.005 0.000 2.316 545 K HA 0.537 4.855 4.320 -0.004 0.000 0.251 545 K C -0.385 176.225 176.600 0.016 0.000 0.934 545 K CA -0.842 55.449 56.287 0.006 0.000 0.802 545 K CB 1.779 34.283 32.500 0.007 0.000 1.171 545 K HN 0.383 nan 8.250 nan 0.000 0.426 546 I N 2.584 123.160 120.570 0.011 0.000 2.306 546 I HA 0.035 4.203 4.170 -0.004 0.000 0.288 546 I C 1.569 177.700 176.117 0.023 0.000 1.036 546 I CA -0.250 61.065 61.300 0.024 0.000 1.221 546 I CB 1.237 39.248 38.000 0.018 0.000 1.385 546 I HN 0.793 nan 8.210 nan 0.000 0.472 547 T N 2.884 117.458 114.554 0.032 0.000 3.014 547 T HA 0.107 4.454 4.350 -0.004 0.000 0.263 547 T C 0.958 175.673 174.700 0.024 0.000 1.078 547 T CA 0.523 62.638 62.100 0.024 0.000 1.135 547 T CB 0.301 69.184 68.868 0.026 0.000 0.895 547 T HN 0.507 nan 8.240 nan 0.000 0.480 548 R N 0.890 121.410 120.500 0.034 0.000 2.604 548 R HA 0.459 4.796 4.340 -0.004 0.000 0.270 548 R C -1.618 174.702 176.300 0.034 0.000 1.052 548 R CA -0.355 55.761 56.100 0.027 0.000 0.902 548 R CB 2.180 32.492 30.300 0.020 0.000 1.233 548 R HN 0.398 nan 8.270 nan 0.000 0.455 549 T N -0.922 113.646 114.554 0.023 0.000 2.879 549 T HA 0.157 4.505 4.350 -0.004 0.000 0.290 549 T C 1.014 175.714 174.700 -0.001 0.000 0.993 549 T CA -0.497 61.615 62.100 0.021 0.000 0.975 549 T CB 1.729 70.619 68.868 0.037 0.000 0.981 549 T HN 0.562 nan 8.240 nan 0.000 0.439 550 S N 2.046 117.732 115.700 -0.023 0.000 2.447 550 S HA 0.132 4.599 4.470 -0.004 0.000 0.233 550 S C 0.894 175.476 174.600 -0.031 0.000 1.006 550 S CA 0.865 59.044 58.200 -0.036 0.000 0.957 550 S CB -0.391 62.771 63.200 -0.063 0.000 0.773 550 S HN 1.151 nan 8.310 nan 0.000 0.507 551 T N -0.773 113.767 114.554 -0.024 0.000 2.827 551 T HA 0.313 4.661 4.350 -0.004 0.000 0.328 551 T C -1.359 173.347 174.700 0.010 0.000 1.598 551 T CA -0.642 61.450 62.100 -0.013 0.000 1.043 551 T CB 1.522 70.372 68.868 -0.030 0.000 1.447 551 T HN 0.091 nan 8.240 nan 0.000 0.491 552 Q N 0.886 120.700 119.800 0.023 0.000 2.171 552 Q HA 0.303 4.641 4.340 -0.004 0.000 0.218 552 Q C -0.336 175.701 176.000 0.060 0.000 0.822 552 Q CA -0.157 55.678 55.803 0.055 0.000 0.987 552 Q CB 1.293 30.069 28.738 0.063 0.000 1.144 552 Q HN 0.430 nan 8.270 nan 0.000 0.494 553 S N 0.512 116.228 115.700 0.027 0.000 2.776 553 S HA 0.471 4.938 4.470 -0.004 0.000 0.284 553 S C -1.460 173.131 174.600 -0.015 0.000 1.160 553 S CA -0.471 57.733 58.200 0.006 0.000 1.051 553 S CB 1.505 64.705 63.200 -0.001 0.000 1.037 553 S HN 0.063 nan 8.310 nan 0.000 0.485 554 V N 4.962 124.862 119.914 -0.022 0.000 2.914 554 V HA 0.655 4.772 4.120 -0.004 0.000 0.314 554 V C -0.652 175.415 176.094 -0.044 0.000 1.084 554 V CA -0.772 61.505 62.300 -0.039 0.000 0.963 554 V CB 2.089 33.883 31.823 -0.047 0.000 1.025 554 V HN 0.884 nan 8.190 nan 0.000 0.432 555 K N 2.188 122.560 120.400 -0.047 0.000 2.087 555 K HA 0.527 4.844 4.320 -0.004 0.000 0.255 555 K C -0.584 175.984 176.600 -0.053 0.000 0.988 555 K CA -0.488 55.773 56.287 -0.044 0.000 0.915 555 K CB 1.804 34.281 32.500 -0.040 0.000 1.043 555 K HN 0.730 nan 8.250 nan 0.000 0.457 556 V N -0.344 119.540 119.914 -0.050 0.000 2.694 556 V HA 0.246 4.364 4.120 -0.004 0.000 0.306 556 V C 1.003 177.065 176.094 -0.053 0.000 1.054 556 V CA 0.715 62.979 62.300 -0.060 0.000 1.161 556 V CB 0.083 31.875 31.823 -0.052 0.000 0.916 556 V HN 1.098 nan 8.190 nan 0.000 0.490 557 G N 2.493 111.260 108.800 -0.055 0.000 2.234 557 G HA2 -0.101 3.856 3.960 -0.004 0.000 0.235 557 G HA3 -0.101 3.856 3.960 -0.004 0.000 0.235 557 G C 0.754 175.625 174.900 -0.048 0.000 0.997 557 G CA 0.076 45.148 45.100 -0.046 0.000 0.623 557 G HN 1.904 nan 8.290 nan 0.000 0.514 558 G N 0.110 108.876 108.800 -0.056 0.000 2.559 558 G HA2 0.469 4.426 3.960 -0.004 0.000 0.235 558 G HA3 0.469 4.426 3.960 -0.004 0.000 0.235 558 G C 0.086 174.929 174.900 -0.096 0.000 1.266 558 G CA 0.042 45.100 45.100 -0.071 0.000 0.847 558 G HN 0.602 nan 8.290 nan 0.000 0.583 559 R N 0.098 120.519 120.500 -0.132 0.000 2.562 559 R HA 0.573 4.910 4.340 -0.004 0.000 0.298 559 R C -0.539 175.586 176.300 -0.291 0.000 0.961 559 R CA -0.570 55.402 56.100 -0.213 0.000 0.881 559 R CB 1.964 32.170 30.300 -0.157 0.000 1.159 559 R HN 0.424 nan 8.270 nan 0.000 0.450 560 I N 1.052 121.295 120.570 -0.546 0.000 2.545 560 I HA 0.389 4.557 4.170 -0.004 0.000 0.292 560 I C -0.502 175.247 176.117 -0.612 0.000 1.040 560 I CA -0.702 60.239 61.300 -0.599 0.000 1.068 560 I CB 2.675 40.271 38.000 -0.673 0.000 1.251 560 I HN 0.493 nan 8.210 nan 0.000 0.424 561 T N 6.263 120.640 114.554 -0.295 0.000 2.824 561 T HA 0.759 5.106 4.350 -0.004 0.000 0.282 561 T C -0.445 174.229 174.700 -0.044 0.000 0.993 561 T CA -0.487 61.527 62.100 -0.145 0.000 0.967 561 T CB 1.675 70.489 68.868 -0.090 0.000 0.960 561 T HN 0.535 nan 8.240 nan 0.000 0.441 562 I N -0.953 119.651 120.570 0.056 0.000 2.969 562 I HA 0.881 5.048 4.170 -0.004 0.000 0.307 562 I C -0.710 175.495 176.117 0.146 0.000 1.149 562 I CA -0.971 60.394 61.300 0.110 0.000 1.008 562 I CB 2.556 40.663 38.000 0.177 0.000 1.232 562 I HN 0.478 nan 8.210 nan 0.000 0.435 563 S N 1.586 117.354 115.700 0.113 0.000 2.532 563 S HA 0.829 5.296 4.470 -0.004 0.000 0.301 563 S C -0.268 174.406 174.600 0.124 0.000 1.083 563 S CA -0.602 57.663 58.200 0.110 0.000 1.025 563 S CB 1.752 64.982 63.200 0.049 0.000 1.056 563 S HN 0.914 nan 8.310 nan 0.000 0.494 564 T N -2.112 112.534 114.554 0.153 0.000 2.907 564 T HA 0.494 4.841 4.350 -0.004 0.000 0.290 564 T C 0.107 174.861 174.700 0.090 0.000 1.066 564 T CA -0.730 61.441 62.100 0.119 0.000 1.012 564 T CB 1.392 70.348 68.868 0.147 0.000 1.184 564 T HN 0.509 nan 8.240 nan 0.000 0.522 565 D N -0.086 120.350 120.400 0.062 0.000 2.348 565 D HA 0.105 4.742 4.640 -0.004 0.000 0.211 565 D C 0.721 177.050 176.300 0.048 0.000 0.998 565 D CA 0.254 54.280 54.000 0.043 0.000 0.873 565 D CB -0.105 40.711 40.800 0.027 0.000 0.925 565 D HN 0.693 nan 8.370 nan 0.000 0.524 566 S N -1.060 114.680 115.700 0.066 0.000 2.638 566 S HA 0.518 4.986 4.470 -0.004 0.000 0.274 566 S C -0.549 174.117 174.600 0.110 0.000 1.157 566 S CA -0.717 57.522 58.200 0.065 0.000 0.826 566 S CB 1.324 64.545 63.200 0.035 0.000 1.139 566 S HN 0.165 nan 8.310 nan 0.000 0.474 567 S N 0.942 116.707 115.700 0.108 0.000 2.510 567 S HA 0.525 4.992 4.470 -0.004 0.000 0.279 567 S C 0.151 174.795 174.600 0.072 0.000 1.284 567 S CA -0.733 57.569 58.200 0.170 0.000 1.059 567 S CB -0.778 62.502 63.200 0.134 0.000 0.901 567 S HN 1.078 nan 8.310 nan 0.000 0.491 568 I N 0.194 120.764 120.570 0.001 0.000 2.441 568 I HA 0.612 4.779 4.170 -0.004 0.000 0.295 568 I C 0.825 176.830 176.117 -0.186 0.000 0.994 568 I CA -0.733 60.454 61.300 -0.187 0.000 1.144 568 I CB 2.089 39.895 38.000 -0.323 0.000 1.314 568 I HN 0.656 nan 8.210 nan 0.000 0.445 569 S N 3.889 119.517 115.700 -0.120 0.000 2.468 569 S HA 0.344 4.811 4.470 -0.004 0.000 0.226 569 S C 0.622 175.166 174.600 -0.094 0.000 1.051 569 S CA 0.211 58.365 58.200 -0.076 0.000 0.943 569 S CB 0.011 63.184 63.200 -0.044 0.000 0.810 569 S HN 0.760 nan 8.310 nan 0.000 0.509 570 K N -0.143 120.184 120.400 -0.122 0.000 2.509 570 K HA 0.800 5.118 4.320 -0.004 0.000 0.266 570 K C -1.719 174.797 176.600 -0.141 0.000 0.987 570 K CA -0.487 55.732 56.287 -0.113 0.000 0.868 570 K CB 2.398 34.845 32.500 -0.088 0.000 1.421 570 K HN 0.276 nan 8.250 nan 0.000 0.444 571 A N 0.615 123.353 122.820 -0.137 0.000 2.574 571 A HA 0.747 5.065 4.320 -0.004 0.000 0.297 571 A C -1.404 176.092 177.584 -0.146 0.000 1.062 571 A CA -0.627 51.312 52.037 -0.164 0.000 0.686 571 A CB 1.669 20.516 19.000 -0.254 0.000 1.285 571 A HN 0.651 nan 8.150 nan 0.000 0.403 572 S N 0.800 116.445 115.700 -0.092 0.000 2.579 572 S HA 0.818 5.285 4.470 -0.004 0.000 0.272 572 S C -1.324 173.295 174.600 0.032 0.000 1.141 572 S CA -0.671 57.509 58.200 -0.033 0.000 0.843 572 S CB 1.223 64.433 63.200 0.017 0.000 1.122 572 S HN 0.841 nan 8.310 nan 0.000 0.468 573 L N 2.008 123.277 121.223 0.077 0.000 2.341 573 L HA 0.633 4.971 4.340 -0.004 0.000 0.278 573 L C -1.012 176.158 176.870 0.500 0.000 1.005 573 L CA -0.831 54.141 54.840 0.220 0.000 0.818 573 L CB 1.529 43.606 42.059 0.030 0.000 1.259 573 L HN 0.664 nan 8.230 nan 0.000 0.418 574 I N 3.684 124.558 120.570 0.507 0.000 2.418 574 I HA 0.380 4.547 4.170 -0.004 0.000 0.287 574 I C -0.029 176.119 176.117 0.051 0.000 1.008 574 I CA -0.672 60.822 61.300 0.323 0.000 1.104 574 I CB 2.031 40.182 38.000 0.252 0.000 1.264 574 I HN 0.608 nan 8.210 nan 0.000 0.438 575 R N 4.664 124.879 120.500 -0.475 0.000 2.491 575 R HA 0.188 4.526 4.340 -0.004 0.000 0.283 575 R C -0.886 175.219 176.300 -0.326 0.000 1.072 575 R CA -0.211 55.336 56.100 -0.921 0.000 1.048 575 R CB 0.517 29.904 30.300 -1.522 0.000 0.983 575 R HN 0.371 nan 8.270 nan 0.000 0.450 576 Y N 1.499 121.683 120.300 -0.193 0.000 2.811 576 Y HA 0.042 4.588 4.550 -0.008 0.000 0.334 576 Y C 1.243 177.120 175.900 -0.038 0.000 1.247 576 Y CA 1.484 59.560 58.100 -0.039 0.000 1.526 576 Y CB 0.687 39.160 38.460 0.022 0.000 1.284 576 Y HN 0.710 nan 8.280 nan 0.000 0.586 577 G N 1.227 110.110 108.800 0.139 0.000 2.491 577 G HA2 0.612 4.569 3.960 -0.004 0.000 0.327 577 G HA3 0.612 4.569 3.960 -0.004 0.000 0.327 577 G C -0.909 174.056 174.900 0.109 0.000 1.189 577 G CA -0.603 44.552 45.100 0.091 0.000 0.956 577 G HN 0.632 nan 8.290 nan 0.000 0.491 578 T N -3.034 111.565 114.554 0.075 0.000 2.912 578 T HA 0.782 5.129 4.350 -0.004 0.000 0.299 578 T C -0.618 174.087 174.700 0.009 0.000 1.052 578 T CA -0.331 61.811 62.100 0.071 0.000 0.996 578 T CB 1.941 70.881 68.868 0.121 0.000 1.070 578 T HN 1.716 nan 8.240 nan 0.000 0.465 579 A N 1.440 124.231 122.820 -0.049 0.000 2.549 579 A HA 0.915 5.233 4.320 -0.004 0.000 0.297 579 A C -0.400 177.062 177.584 -0.204 0.000 1.061 579 A CA -0.841 51.133 52.037 -0.105 0.000 0.690 579 A CB 1.978 20.931 19.000 -0.078 0.000 1.287 579 A HN 1.282 nan 8.150 nan 0.000 0.402 580 T N 0.149 114.574 114.554 -0.214 0.000 3.289 580 T HA 0.484 4.832 4.350 -0.004 0.000 0.370 580 T C -0.678 173.859 174.700 -0.272 0.000 1.546 580 T CA -0.061 61.876 62.100 -0.271 0.000 1.144 580 T CB 0.212 68.933 68.868 -0.245 0.000 1.379 580 T HN 1.492 nan 8.240 nan 0.000 0.478 581 H N 2.371 121.115 119.070 -0.542 0.000 2.741 581 H HA -0.233 4.320 4.556 -0.004 0.000 0.305 581 H C 1.344 176.251 175.328 -0.701 0.000 1.169 581 H CA 2.657 58.268 56.048 -0.728 0.000 1.144 581 H CB -1.729 27.441 29.762 -0.986 0.000 1.397 581 H HN 1.387 nan 8.280 nan 0.000 0.409 582 T N -6.271 108.037 114.554 -0.410 0.000 7.880 582 T HA -0.266 4.082 4.350 -0.004 0.000 0.303 582 T C 0.372 174.889 174.700 -0.305 0.000 2.087 582 T CA 0.769 62.656 62.100 -0.354 0.000 3.396 582 T CB -1.980 66.672 68.868 -0.360 0.000 1.703 582 T HN 0.457 nan 8.240 nan 0.000 0.997 583 V N 2.780 122.532 119.914 -0.269 0.000 2.530 583 V HA 0.685 4.802 4.120 -0.004 0.000 0.282 583 V C 0.463 176.469 176.094 -0.148 0.000 1.048 583 V CA 0.018 62.209 62.300 -0.182 0.000 0.997 583 V CB 1.404 33.161 31.823 -0.111 0.000 0.987 583 V HN 0.667 nan 8.190 nan 0.000 0.477 584 N N 2.613 121.229 118.700 -0.140 0.000 2.653 584 N HA 0.132 4.870 4.740 -0.004 0.000 0.261 584 N C 0.501 175.947 175.510 -0.107 0.000 1.216 584 N CA 0.176 53.173 53.050 -0.088 0.000 0.784 584 N CB 1.817 40.270 38.487 -0.056 0.000 1.327 584 N HN 0.724 nan 8.380 nan 0.000 0.539 585 T N -1.761 112.737 114.554 -0.093 0.000 3.081 585 T HA 0.118 4.465 4.350 -0.004 0.000 0.250 585 T C 0.698 175.383 174.700 -0.025 0.000 1.100 585 T CA 0.536 62.561 62.100 -0.126 0.000 1.038 585 T CB 0.312 69.126 68.868 -0.090 0.000 0.962 585 T HN 0.192 nan 8.240 nan 0.000 0.516 586 D N 1.908 122.310 120.400 0.003 0.000 2.183 586 D HA -0.000 4.637 4.640 -0.004 0.000 0.205 586 D C 1.263 177.541 176.300 -0.036 0.000 0.962 586 D CA 0.468 54.474 54.000 0.010 0.000 0.849 586 D CB -0.003 40.818 40.800 0.035 0.000 0.978 586 D HN 0.729 nan 8.370 nan 0.000 0.488 587 Q N 1.524 121.318 119.800 -0.011 0.000 2.340 587 Q HA 0.340 4.678 4.340 -0.004 0.000 0.249 587 Q C -0.108 175.916 176.000 0.040 0.000 0.957 587 Q CA -0.304 55.487 55.803 -0.021 0.000 0.882 587 Q CB 1.052 29.809 28.738 0.031 0.000 1.235 587 Q HN 0.061 nan 8.270 nan 0.000 0.439 588 R N 0.199 120.705 120.500 0.010 0.000 2.825 588 R HA 0.479 4.816 4.340 -0.004 0.000 0.274 588 R C -1.850 174.551 176.300 0.170 0.000 1.026 588 R CA -1.089 55.086 56.100 0.125 0.000 0.867 588 R CB 1.170 31.586 30.300 0.193 0.000 1.268 588 R HN 0.782 nan 8.270 nan 0.000 0.491 589 R N 1.741 122.396 120.500 0.259 0.000 2.621 589 R HA 0.607 4.944 4.340 -0.004 0.000 0.292 589 R C -1.225 175.256 176.300 0.301 0.000 0.969 589 R CA -0.712 55.568 56.100 0.300 0.000 0.887 589 R CB 1.748 32.175 30.300 0.213 0.000 1.180 589 R HN 0.684 nan 8.270 nan 0.000 0.450 590 I N 5.720 126.471 120.570 0.303 0.000 2.418 590 I HA 0.377 4.545 4.170 -0.004 0.000 0.287 590 I C -2.227 173.922 176.117 0.053 0.000 1.008 590 I CA -2.583 58.800 61.300 0.139 0.000 1.104 590 I CB 2.446 40.451 38.000 0.007 0.000 1.264 590 I HN 0.472 nan 8.210 nan 0.000 0.438 591 P HA 0.328 nan 4.420 nan 0.000 0.287 591 P C -0.934 176.338 177.300 -0.046 0.000 1.281 591 P CA -0.209 62.891 63.100 -0.000 0.000 0.781 591 P CB 0.709 32.424 31.700 0.026 0.000 0.903 592 L N 2.677 123.836 121.223 -0.106 0.000 2.344 592 L HA 0.564 4.902 4.340 -0.004 0.000 0.272 592 L C 0.709 177.544 176.870 -0.058 0.000 1.035 592 L CA -0.565 54.196 54.840 -0.133 0.000 0.807 592 L CB 1.438 43.272 42.059 -0.375 0.000 1.237 592 L HN 0.331 nan 8.230 nan 0.000 0.442 593 T N 0.443 115.000 114.554 0.006 0.000 2.758 593 T HA 0.619 4.967 4.350 -0.004 0.000 0.285 593 T C -0.421 174.338 174.700 0.098 0.000 0.981 593 T CA -0.681 61.442 62.100 0.039 0.000 0.965 593 T CB 0.803 69.693 68.868 0.038 0.000 0.927 593 T HN 0.264 nan 8.240 nan 0.000 0.448 594 L N 2.806 124.086 121.223 0.094 0.000 2.307 594 L HA 0.456 4.794 4.340 -0.004 0.000 0.282 594 L C 0.582 177.559 176.870 0.177 0.000 1.051 594 L CA -0.751 54.191 54.840 0.169 0.000 0.804 594 L CB 1.484 43.617 42.059 0.124 0.000 1.197 594 L HN 0.669 nan 8.230 nan 0.000 0.431 595 T N 2.118 116.790 114.554 0.196 0.000 2.733 595 T HA 0.135 4.482 4.350 -0.004 0.000 0.294 595 T C 0.015 174.815 174.700 0.168 0.000 0.956 595 T CA -0.361 61.820 62.100 0.135 0.000 0.987 595 T CB 0.359 69.272 68.868 0.075 0.000 0.920 595 T HN 0.382 nan 8.240 nan 0.000 0.470 596 N N 3.267 122.042 118.700 0.126 0.000 2.401 596 N HA 0.125 4.862 4.740 -0.004 0.000 0.255 596 N C 0.475 175.921 175.510 -0.107 0.000 1.110 596 N CA -0.088 52.960 53.050 -0.002 0.000 0.949 596 N CB 0.209 38.721 38.487 0.041 0.000 1.110 596 N HN 0.528 nan 8.380 nan 0.000 0.490 597 N N 2.159 120.731 118.700 -0.215 0.000 2.336 597 N HA 0.178 4.916 4.740 -0.004 0.000 0.189 597 N C 0.240 175.648 175.510 -0.171 0.000 1.113 597 N CA 0.076 53.033 53.050 -0.155 0.000 0.858 597 N CB 0.217 38.624 38.487 -0.134 0.000 0.970 597 N HN 0.724 nan 8.380 nan 0.000 0.471 598 G N 0.093 108.760 108.800 -0.222 0.000 2.757 598 G HA2 0.023 3.981 3.960 -0.004 0.000 0.686 598 G HA3 0.023 3.981 3.960 -0.004 0.000 0.686 598 G C 0.586 175.376 174.900 -0.182 0.000 1.452 598 G CA -0.517 44.480 45.100 -0.170 0.000 0.922 598 G HN 0.522 nan 8.290 nan 0.000 0.588 599 G N 0.064 108.782 108.800 -0.137 0.000 2.198 599 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.257 599 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.257 599 G C 0.517 175.351 174.900 -0.110 0.000 1.042 599 G CA 0.968 46.008 45.100 -0.099 0.000 0.791 599 G HN 2.417 nan 8.290 nan 0.000 0.502 600 N N -1.550 117.046 118.700 -0.172 0.000 2.738 600 N HA -0.177 4.560 4.740 -0.004 0.000 0.249 600 N C 0.046 175.449 175.510 -0.180 0.000 1.047 600 N CA 0.906 53.882 53.050 -0.124 0.000 0.707 600 N CB -0.890 37.642 38.487 0.075 0.000 0.937 600 N HN 0.978 nan 8.380 nan 0.000 0.545 601 S N 0.333 115.742 115.700 -0.485 0.000 2.500 601 S HA 0.765 5.233 4.470 -0.004 0.000 0.301 601 S C -1.232 173.053 174.600 -0.524 0.000 1.092 601 S CA -0.502 57.531 58.200 -0.278 0.000 1.030 601 S CB 0.980 64.084 63.200 -0.161 0.000 1.031 601 S HN 0.274 nan 8.310 nan 0.000 0.483 602 Y N 0.894 121.209 120.300 0.026 0.000 2.562 602 Y HA 0.648 5.194 4.550 -0.005 0.000 0.345 602 Y C 0.140 176.056 175.900 0.026 0.000 1.045 602 Y CA -0.925 57.202 58.100 0.046 0.000 1.028 602 Y CB 2.049 40.564 38.460 0.091 0.000 1.297 602 Y HN 0.566 nan 8.280 nan 0.000 0.463 603 S N 1.836 117.651 115.700 0.192 0.000 2.570 603 S HA 0.861 5.328 4.470 -0.004 0.000 0.286 603 S C -1.588 173.074 174.600 0.102 0.000 1.099 603 S CA -0.772 57.428 58.200 0.001 0.000 0.913 603 S CB 1.510 64.685 63.200 -0.042 0.000 1.085 603 S HN 0.526 nan 8.310 nan 0.000 0.480 604 F N -0.383 119.581 119.950 0.024 0.000 2.668 604 F HA 0.637 5.161 4.527 -0.006 0.000 0.309 604 F C -1.002 174.786 175.800 -0.020 0.000 1.117 604 F CA -0.971 57.030 58.000 0.002 0.000 0.951 604 F CB 1.278 40.274 39.000 -0.006 0.000 1.323 604 F HN 0.435 nan 8.300 nan 0.000 0.451 605 Q N 1.903 121.824 119.800 0.201 0.000 2.293 605 Q HA 0.636 4.973 4.340 -0.004 0.000 0.261 605 Q C -1.430 174.677 176.000 0.178 0.000 0.960 605 Q CA -1.039 54.819 55.803 0.091 0.000 0.882 605 Q CB 2.504 31.263 28.738 0.035 0.000 1.275 605 Q HN 0.766 nan 8.270 nan 0.000 0.445 606 V N 6.091 126.063 119.914 0.097 0.000 2.530 606 V HA 0.211 4.329 4.120 -0.004 0.000 0.282 606 V C -2.101 173.967 176.094 -0.043 0.000 1.048 606 V CA -1.537 60.772 62.300 0.014 0.000 0.997 606 V CB 0.940 32.740 31.823 -0.038 0.000 0.987 606 V HN 0.769 nan 8.190 nan 0.000 0.477 607 P HA -0.007 nan 4.420 nan 0.000 0.264 607 P C 0.718 177.976 177.300 -0.071 0.000 1.179 607 P CA 0.307 63.367 63.100 -0.066 0.000 0.763 607 P CB 0.421 32.077 31.700 -0.073 0.000 0.806 608 S N -0.070 115.594 115.700 -0.060 0.000 2.527 608 S HA -0.027 4.441 4.470 -0.004 0.000 0.222 608 S C 0.672 175.231 174.600 -0.069 0.000 0.985 608 S CA 0.312 58.477 58.200 -0.059 0.000 0.921 608 S CB -0.338 62.832 63.200 -0.049 0.000 0.772 608 S HN 0.403 nan 8.310 nan 0.000 0.529 609 D N 2.595 122.943 120.400 -0.088 0.000 2.347 609 D HA 0.262 4.899 4.640 -0.004 0.000 0.235 609 D C 1.050 177.295 176.300 -0.093 0.000 1.149 609 D CA 0.044 53.975 54.000 -0.115 0.000 0.850 609 D CB 1.599 42.291 40.800 -0.179 0.000 1.061 609 D HN 0.305 nan 8.370 nan 0.000 0.487 610 S N 1.729 117.393 115.700 -0.060 0.000 2.507 610 S HA -0.052 4.415 4.470 -0.004 0.000 0.235 610 S C 1.755 176.364 174.600 0.016 0.000 0.988 610 S CA 0.582 58.778 58.200 -0.007 0.000 0.944 610 S CB 0.112 63.316 63.200 0.008 0.000 0.762 610 S HN 0.455 nan 8.310 nan 0.000 0.526 611 G N 0.492 109.248 108.800 -0.073 0.000 2.683 611 G HA2 0.184 4.141 3.960 -0.004 0.000 0.213 611 G HA3 0.184 4.141 3.960 -0.004 0.000 0.213 611 G C 1.132 175.986 174.900 -0.075 0.000 1.142 611 G CA 0.523 45.574 45.100 -0.082 0.000 0.793 611 G HN 0.458 nan 8.290 nan 0.000 0.534 612 V N 0.872 120.717 119.914 -0.115 0.000 2.391 612 V HA 0.314 4.431 4.120 -0.004 0.000 0.237 612 V C 1.994 178.207 176.094 0.198 0.000 1.046 612 V CA 1.265 63.574 62.300 0.016 0.000 1.053 612 V CB -0.272 31.504 31.823 -0.078 0.000 0.704 612 V HN 0.286 nan 8.190 nan 0.000 0.475 613 A N 1.263 124.132 122.820 0.082 0.000 3.056 613 A HA 0.412 4.729 4.320 -0.004 0.000 0.274 613 A C 0.131 177.877 177.584 0.270 0.000 1.661 613 A CA -0.126 51.955 52.037 0.073 0.000 1.363 613 A CB -0.980 17.904 19.000 -0.193 0.000 1.139 613 A HN 0.464 nan 8.150 nan 0.000 0.598 614 L N 3.272 124.795 121.223 0.501 0.000 2.540 614 L HA 0.094 4.432 4.340 -0.004 0.000 0.276 614 L C -1.557 175.590 176.870 0.463 0.000 1.212 614 L CA -1.023 54.053 54.840 0.392 0.000 0.893 614 L CB 0.661 42.937 42.059 0.362 0.000 1.138 614 L HN 0.426 nan 8.230 nan 0.000 0.491 615 P HA 0.218 nan 4.420 nan 0.000 0.270 615 P C 0.097 177.540 177.300 0.237 0.000 1.223 615 P CA 0.183 63.421 63.100 0.231 0.000 0.785 615 P CB 1.096 32.861 31.700 0.108 0.000 0.923 616 G N 0.142 109.044 108.800 0.170 0.000 2.270 616 G HA2 0.012 3.969 3.960 -0.004 0.000 0.268 616 G HA3 0.012 3.969 3.960 -0.004 0.000 0.268 616 G C -1.870 173.070 174.900 0.066 0.000 1.312 616 G CA -0.826 44.311 45.100 0.061 0.000 1.050 616 G HN 0.334 nan 8.290 nan 0.000 0.474 617 Y N -0.320 120.111 120.300 0.218 0.000 2.334 617 Y HA 0.687 5.235 4.550 -0.003 0.000 0.328 617 Y C 0.072 176.236 175.900 0.440 0.000 1.130 617 Y CA 0.098 58.389 58.100 0.317 0.000 1.163 617 Y CB 1.396 39.904 38.460 0.080 0.000 1.207 617 Y HN 0.602 nan 8.280 nan 0.000 0.471 618 W N 2.610 124.193 121.300 0.471 0.000 2.962 618 W HA 0.691 5.346 4.660 -0.007 0.000 0.341 618 W C -1.051 175.575 176.519 0.178 0.000 1.155 618 W CA -1.068 56.443 57.345 0.277 0.000 1.165 618 W CB 1.272 30.822 29.460 0.150 0.000 1.435 618 W HN 0.215 nan 8.180 nan 0.000 0.546 619 M N 2.624 122.308 119.600 0.141 0.000 2.268 619 M HA 0.398 4.876 4.480 -0.004 0.000 0.344 619 M C -0.934 175.320 176.300 -0.076 0.000 1.106 619 M CA -1.085 54.133 55.300 -0.137 0.000 1.010 619 M CB 1.308 33.662 32.600 -0.409 0.000 1.649 619 M HN 0.244 nan 8.290 nan 0.000 0.443 620 L N 4.290 125.400 121.223 -0.189 0.000 2.272 620 L HA 0.631 4.968 4.340 -0.004 0.000 0.289 620 L C -1.869 174.786 176.870 -0.358 0.000 1.032 620 L CA 0.260 55.007 54.840 -0.156 0.000 0.810 620 L CB 0.366 42.397 42.059 -0.047 0.000 1.205 620 L HN 0.455 nan 8.230 nan 0.000 0.422 621 F N 4.698 124.597 119.950 -0.086 0.000 2.520 621 F HA 0.656 5.176 4.527 -0.011 0.000 0.322 621 F C -0.066 175.646 175.800 -0.145 0.000 1.103 621 F CA -0.692 57.242 58.000 -0.111 0.000 0.926 621 F CB 2.207 41.128 39.000 -0.131 0.000 1.154 621 F HN 0.414 nan 8.300 nan 0.000 0.453 622 V N 1.175 121.119 119.914 0.050 0.000 2.667 622 V HA 0.805 4.922 4.120 -0.004 0.000 0.308 622 V C -0.654 175.405 176.094 -0.059 0.000 1.048 622 V CA -0.826 61.442 62.300 -0.054 0.000 0.928 622 V CB 1.829 33.594 31.823 -0.096 0.000 1.004 622 V HN 0.729 nan 8.190 nan 0.000 0.444 623 M N 4.531 124.069 119.600 -0.103 0.000 2.465 623 M HA 0.532 5.009 4.480 -0.004 0.000 0.316 623 M C -0.221 176.020 176.300 -0.099 0.000 1.121 623 M CA -0.277 54.955 55.300 -0.113 0.000 0.934 623 M CB 1.844 34.365 32.600 -0.131 0.000 1.692 623 M HN 1.044 nan 8.290 nan 0.000 0.444 624 N N 0.117 118.771 118.700 -0.077 0.000 2.405 624 N HA 0.315 5.052 4.740 -0.004 0.000 0.269 624 N C 0.491 175.973 175.510 -0.047 0.000 1.249 624 N CA -0.211 52.807 53.050 -0.053 0.000 0.974 624 N CB 0.056 38.523 38.487 -0.034 0.000 1.204 624 N HN 0.629 nan 8.380 nan 0.000 0.565 625 S N -1.794 113.889 115.700 -0.029 0.000 2.419 625 S HA -0.111 4.356 4.470 -0.004 0.000 0.233 625 S C 1.802 176.388 174.600 -0.023 0.000 1.016 625 S CA 0.697 58.884 58.200 -0.022 0.000 0.974 625 S CB -0.993 62.202 63.200 -0.008 0.000 0.786 625 S HN 0.775 nan 8.310 nan 0.000 0.492 626 A N 1.383 124.190 122.820 -0.022 0.000 2.015 626 A HA 0.417 4.735 4.320 -0.004 0.000 0.219 626 A C 2.000 179.569 177.584 -0.025 0.000 1.163 626 A CA 1.169 53.195 52.037 -0.019 0.000 0.646 626 A CB -1.200 17.792 19.000 -0.014 0.000 0.806 626 A HN 1.539 nan 8.150 nan 0.000 0.448 627 G N -2.414 106.360 108.800 -0.043 0.000 2.159 627 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.227 627 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.227 627 G C 0.063 174.907 174.900 -0.093 0.000 0.986 627 G CA -0.014 45.050 45.100 -0.061 0.000 0.651 627 G HN 0.842 nan 8.290 nan 0.000 0.523 628 V N 2.986 122.852 119.914 -0.080 0.000 2.432 628 V HA 0.475 4.593 4.120 -0.004 0.000 0.271 628 V C -1.273 174.732 176.094 -0.149 0.000 1.046 628 V CA -1.223 61.017 62.300 -0.099 0.000 0.945 628 V CB 1.354 33.145 31.823 -0.053 0.000 0.992 628 V HN 0.260 nan 8.190 nan 0.000 0.471 629 P HA 0.269 nan 4.420 nan 0.000 0.282 629 P C -0.185 177.087 177.300 -0.046 0.000 1.249 629 P CA -0.305 62.676 63.100 -0.198 0.000 0.806 629 P CB 1.404 32.823 31.700 -0.468 0.000 0.984 630 S N 1.697 117.422 115.700 0.041 0.000 2.626 630 S HA 0.316 4.783 4.470 -0.004 0.000 0.257 630 S C 0.731 175.407 174.600 0.127 0.000 1.288 630 S CA -0.630 57.599 58.200 0.049 0.000 0.980 630 S CB -0.027 63.183 63.200 0.017 0.000 0.975 630 S HN 0.486 nan 8.310 nan 0.000 0.577 631 V N -1.262 118.675 119.914 0.038 0.000 2.904 631 V HA 0.797 4.915 4.120 -0.004 0.000 0.305 631 V C 0.538 176.521 176.094 -0.184 0.000 1.067 631 V CA -0.682 61.633 62.300 0.025 0.000 1.044 631 V CB 0.025 31.853 31.823 0.008 0.000 1.050 631 V HN 1.282 nan 8.190 nan 0.000 0.475 632 A N 3.364 125.922 122.820 -0.437 0.000 2.406 632 A HA 0.608 4.926 4.320 -0.004 0.000 0.243 632 A C 0.547 177.937 177.584 -0.324 0.000 1.082 632 A CA -0.059 51.516 52.037 -0.771 0.000 0.786 632 A CB -0.076 18.360 19.000 -0.940 0.000 1.029 632 A HN 1.170 nan 8.150 nan 0.000 0.495 633 S N 0.037 115.582 115.700 -0.258 0.000 2.509 633 S HA 0.539 5.007 4.470 -0.004 0.000 0.297 633 S C -0.128 174.466 174.600 -0.010 0.000 1.118 633 S CA -0.448 57.704 58.200 -0.080 0.000 1.074 633 S CB 1.539 64.727 63.200 -0.021 0.000 1.038 633 S HN 0.720 nan 8.310 nan 0.000 0.498 634 T N 3.920 118.525 114.554 0.085 0.000 2.771 634 T HA 0.470 4.817 4.350 -0.004 0.000 0.291 634 T C -0.351 174.491 174.700 0.238 0.000 0.954 634 T CA -0.335 61.903 62.100 0.230 0.000 1.045 634 T CB 0.069 69.079 68.868 0.237 0.000 0.917 634 T HN 0.322 nan 8.240 nan 0.000 0.484 635 I N 2.977 123.736 120.570 0.315 0.000 2.498 635 I HA 0.429 4.596 4.170 -0.004 0.000 0.290 635 I C 0.222 176.514 176.117 0.292 0.000 1.032 635 I CA -0.850 60.599 61.300 0.248 0.000 1.073 635 I CB 1.976 40.096 38.000 0.199 0.000 1.251 635 I HN 0.492 nan 8.210 nan 0.000 0.426 636 R N 4.774 125.363 120.500 0.149 0.000 2.229 636 R HA 0.607 4.945 4.340 -0.004 0.000 0.328 636 R C -1.361 174.934 176.300 -0.009 0.000 1.009 636 R CA -0.394 55.671 56.100 -0.058 0.000 0.864 636 R CB 1.267 31.429 30.300 -0.229 0.000 1.085 636 R HN 0.443 nan 8.270 nan 0.000 0.453 637 V N 4.719 124.651 119.914 0.030 0.000 2.370 637 V HA 0.278 4.395 4.120 -0.004 0.000 0.283 637 V C 0.297 176.394 176.094 0.005 0.000 1.023 637 V CA -0.471 61.829 62.300 -0.001 0.000 0.857 637 V CB 1.494 33.275 31.823 -0.071 0.000 0.985 637 V HN 0.959 nan 8.190 nan 0.000 0.443 638 T N 2.450 116.990 114.554 -0.022 0.000 2.932 638 T HA 0.716 5.064 4.350 -0.004 0.000 0.289 638 T C -0.350 174.343 174.700 -0.012 0.000 1.039 638 T CA -0.847 61.240 62.100 -0.021 0.000 1.024 638 T CB 1.906 70.751 68.868 -0.038 0.000 1.090 638 T HN 0.631 nan 8.240 nan 0.000 0.496 639 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 639 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 639 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 639 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 639 Q HN 0.000 nan 8.270 nan 0.000 0.481