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 2jfe_1_X DATA FIRST_RESID 3 DATA SEQUENCE FPAGFGWAAA TAAYQVEGGW DADGKGPCVW DTFTHQGGER VFKNQTGDVA DATA SEQUENCE CGSYTLWEED LKCIKQLGLT HYRFSLSWSR LLPDGTTGFI NQKGIDYYNK DATA SEQUENCE IIDDLLKNGV TPIVTLYHFD LPQTLEDQGG WLSEAIIESF DKYAQFCFST DATA SEQUENCE FGDRVKQWIT INEANVLSVM SYDLGMFPPG IPHFGTGGYQ AAHNLIKAHA DATA SEQUENCE RSWHSYDSLF RKKQKGMVSL SLFAVWLEPA DPNSVSDQEA AKRAITFHLD DATA SEQUENCE LFAKPIFIDG DYPEVVKSQI ASMSQKQGYP SSRLPEFTEE EKKMIKGTAD DATA SEQUENCE FFAVQYYTTR LIKYQENKKG ELGILQDAEI EFFPDPSWIN VDWIYVVPWG DATA SEQUENCE VCKLLKYIKD TYNNPVIYIT ENGFPQSDPA PLDDTQRWEY FRQTFQELFK DATA SEQUENCE AIQLDKVNLQ VYCAWSLLDN FEWNQGYSSR FGLFHVDFED PARPRVPYTS DATA SEQUENCE AKEYAKIIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.802 175.800 0.003 0.000 0.967 3 F CA 0.000 57.913 58.000 -0.145 0.000 1.383 3 F CB 0.000 39.117 39.000 0.194 0.000 1.145 4 P HA 0.863 nan 4.420 nan 0.000 0.346 4 P C 1.146 178.525 177.300 0.131 0.000 1.325 4 P CA 1.173 64.311 63.100 0.065 0.000 0.803 4 P CB 0.676 32.402 31.700 0.043 0.000 1.856 5 A N -0.480 122.409 122.820 0.115 0.000 5.499 5 A HA -0.128 4.192 4.320 -0.001 0.000 0.547 5 A C 1.207 178.866 177.584 0.125 0.000 1.592 5 A CA 1.866 53.970 52.037 0.111 0.000 1.643 5 A CB -2.204 16.860 19.000 0.107 0.000 1.539 5 A HN 0.857 nan 8.150 nan 0.000 0.645 6 G N -2.346 106.520 108.800 0.110 0.000 4.420 6 G HA2 0.477 4.436 3.960 -0.001 0.000 0.299 6 G HA3 0.477 4.436 3.960 -0.001 0.000 0.299 6 G C -0.064 174.904 174.900 0.113 0.000 1.343 6 G CA 0.251 45.419 45.100 0.114 0.000 1.272 6 G HN 0.823 nan 8.290 nan 0.000 0.610 7 F N 1.679 121.600 119.950 -0.048 0.000 2.637 7 F HA 0.290 4.817 4.527 -0.001 0.000 0.372 7 F C 1.081 176.716 175.800 -0.275 0.000 1.107 7 F CA 0.511 58.386 58.000 -0.209 0.000 1.325 7 F CB 0.948 39.773 39.000 -0.292 0.000 1.016 7 F HN 0.206 nan 8.300 nan 0.000 0.593 8 G N 5.146 113.438 108.800 -0.847 0.000 2.322 8 G HA2 0.361 4.320 3.960 -0.001 0.000 0.309 8 G HA3 0.361 4.320 3.960 -0.001 0.000 0.309 8 G C -1.981 172.591 174.900 -0.548 0.000 1.121 8 G CA -0.566 44.216 45.100 -0.529 0.000 0.886 8 G HN 0.707 nan 8.290 nan 0.000 0.447 9 W N 1.510 122.925 121.300 0.191 0.000 2.529 9 W HA 0.679 5.338 4.660 -0.001 0.000 0.321 9 W C 0.155 176.855 176.519 0.301 0.000 1.047 9 W CA -0.527 57.014 57.345 0.327 0.000 1.216 9 W CB 2.300 31.910 29.460 0.250 0.000 1.357 9 W HN 0.780 nan 8.180 nan 0.000 0.489 10 A N 1.629 124.802 122.820 0.589 0.000 2.594 10 A HA 0.986 5.306 4.320 -0.001 0.000 0.291 10 A C -1.633 176.247 177.584 0.492 0.000 1.105 10 A CA -0.900 51.414 52.037 0.462 0.000 0.694 10 A CB 1.294 20.465 19.000 0.285 0.000 1.291 10 A HN 0.904 nan 8.150 nan 0.000 0.410 11 A N -0.025 123.077 122.820 0.469 0.000 2.371 11 A HA 0.857 5.176 4.320 -0.001 0.000 0.311 11 A C -0.061 177.720 177.584 0.329 0.000 1.068 11 A CA 0.077 52.355 52.037 0.400 0.000 0.744 11 A CB 1.183 20.444 19.000 0.435 0.000 1.239 11 A HN 2.389 nan 8.150 nan 0.000 0.435 12 A N 1.216 124.143 122.820 0.179 0.000 2.303 12 A HA 0.808 5.127 4.320 -0.001 0.000 0.317 12 A C 0.282 177.853 177.584 -0.023 0.000 1.149 12 A CA -0.127 51.974 52.037 0.106 0.000 0.822 12 A CB 0.977 20.171 19.000 0.323 0.000 1.131 12 A HN 1.032 nan 8.150 nan 0.000 0.493 13 T N -0.414 114.170 114.554 0.051 0.000 2.905 13 T HA 0.762 5.111 4.350 -0.001 0.000 0.283 13 T C -0.625 174.149 174.700 0.123 0.000 1.031 13 T CA 0.200 62.355 62.100 0.092 0.000 1.002 13 T CB 1.365 70.395 68.868 0.269 0.000 1.200 13 T HN 1.735 nan 8.240 nan 0.000 0.560 14 A N 0.513 123.388 122.820 0.092 0.000 2.488 14 A HA 0.760 5.079 4.320 -0.001 0.000 0.298 14 A C 0.999 178.645 177.584 0.103 0.000 1.044 14 A CA 0.019 52.016 52.037 -0.067 0.000 0.693 14 A CB 0.909 19.564 19.000 -0.574 0.000 1.272 14 A HN 1.138 nan 8.150 nan 0.000 0.402 15 A N 1.251 124.200 122.820 0.216 0.000 1.882 15 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 15 A C 1.825 179.590 177.584 0.302 0.000 1.253 15 A CA 2.664 54.905 52.037 0.340 0.000 0.664 15 A CB -1.171 18.084 19.000 0.425 0.000 0.838 15 A HN 1.687 nan 8.150 nan 0.000 0.460 16 Y N 0.538 120.949 120.300 0.186 0.000 2.439 16 Y HA -0.073 4.476 4.550 -0.001 0.000 0.292 16 Y C 2.415 178.284 175.900 -0.051 0.000 1.130 16 Y CA 1.814 59.981 58.100 0.112 0.000 1.254 16 Y CB -0.212 38.359 38.460 0.185 0.000 1.000 16 Y HN 0.499 nan 8.280 nan 0.000 0.554 17 Q N -1.002 118.692 119.800 -0.178 0.000 2.378 17 Q HA -0.008 4.332 4.340 -0.001 0.000 0.205 17 Q C 1.710 177.669 176.000 -0.068 0.000 0.954 17 Q CA 1.447 57.083 55.803 -0.279 0.000 0.901 17 Q CB 0.325 28.883 28.738 -0.300 0.000 0.981 17 Q HN 0.525 nan 8.270 nan 0.000 0.483 18 V N -4.905 115.020 119.914 0.018 0.000 3.426 18 V HA 0.152 4.272 4.120 -0.001 0.000 0.271 18 V C 1.401 177.584 176.094 0.149 0.000 1.530 18 V CA -0.026 62.348 62.300 0.123 0.000 1.021 18 V CB 0.298 32.221 31.823 0.167 0.000 0.824 18 V HN 0.013 nan 8.190 nan 0.000 0.432 19 E N 1.952 122.236 120.200 0.140 0.000 2.033 19 E HA 0.332 4.682 4.350 -0.001 0.000 0.189 19 E C 1.521 178.217 176.600 0.159 0.000 0.979 19 E CA 1.072 57.591 56.400 0.197 0.000 0.802 19 E CB -0.233 29.606 29.700 0.231 0.000 0.763 19 E HN 0.893 nan 8.360 nan 0.000 0.449 20 G N -0.238 108.620 108.800 0.098 0.000 2.697 20 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.240 20 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.240 20 G C 0.646 175.627 174.900 0.134 0.000 1.346 20 G CA -0.150 45.031 45.100 0.136 0.000 0.887 20 G HN 0.845 nan 8.290 nan 0.000 0.569 21 G N -1.013 107.878 108.800 0.152 0.000 2.249 21 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.273 21 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.273 21 G C 1.266 176.098 174.900 -0.113 0.000 1.036 21 G CA 1.367 46.451 45.100 -0.026 0.000 0.824 21 G HN 2.279 nan 8.290 nan 0.000 0.504 22 W N 0.993 122.297 121.300 0.006 0.000 2.341 22 W HA -0.066 4.593 4.660 -0.001 0.000 0.283 22 W C 0.640 177.178 176.519 0.031 0.000 1.215 22 W CA 1.600 58.983 57.345 0.064 0.000 1.211 22 W CB -0.449 29.110 29.460 0.166 0.000 1.131 22 W HN 0.590 nan 8.180 nan 0.000 0.552 23 D N -0.178 119.568 120.400 -1.090 0.000 2.650 23 D HA 0.363 5.002 4.640 -0.001 0.000 0.265 23 D C -0.007 175.980 176.300 -0.521 0.000 1.339 23 D CA -0.390 53.044 54.000 -0.944 0.000 0.816 23 D CB -0.458 39.431 40.800 -1.518 0.000 1.091 23 D HN 0.027 nan 8.370 nan 0.000 0.483 24 A N 0.528 123.114 122.820 -0.390 0.000 2.328 24 A HA 0.456 4.775 4.320 -0.001 0.000 0.284 24 A C 0.357 177.834 177.584 -0.178 0.000 1.160 24 A CA -0.210 51.688 52.037 -0.231 0.000 0.818 24 A CB 0.258 19.161 19.000 -0.162 0.000 1.087 24 A HN 0.148 nan 8.150 nan 0.000 0.504 25 D N 0.990 121.352 120.400 -0.063 0.000 2.870 25 D HA -0.185 4.454 4.640 -0.001 0.000 0.228 25 D C 0.978 177.273 176.300 -0.009 0.000 1.147 25 D CA 2.602 56.606 54.000 0.008 0.000 0.757 25 D CB -1.339 39.522 40.800 0.100 0.000 1.091 25 D HN 1.927 nan 8.370 nan 0.000 0.429 26 G N -0.103 108.673 108.800 -0.040 0.000 2.179 26 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.220 26 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.220 26 G C 0.296 175.132 174.900 -0.106 0.000 0.990 26 G CA 0.428 45.513 45.100 -0.024 0.000 0.646 26 G HN 0.589 nan 8.290 nan 0.000 0.517 27 K N 1.103 121.421 120.400 -0.137 0.000 2.401 27 K HA 0.492 4.812 4.320 -0.001 0.000 0.278 27 K C 1.053 177.591 176.600 -0.104 0.000 1.018 27 K CA 0.292 56.502 56.287 -0.129 0.000 0.981 27 K CB 0.183 32.592 32.500 -0.153 0.000 0.933 27 K HN 0.336 nan 8.250 nan 0.000 0.477 28 G N 4.170 112.925 108.800 -0.075 0.000 2.507 28 G HA2 0.295 4.254 3.960 -0.001 0.000 0.271 28 G HA3 0.295 4.254 3.960 -0.001 0.000 0.271 28 G C -2.469 172.450 174.900 0.031 0.000 1.189 28 G CA -1.386 43.692 45.100 -0.036 0.000 0.859 28 G HN 0.549 nan 8.290 nan 0.000 0.542 29 P HA 0.197 nan 4.420 nan 0.000 0.271 29 P C 0.469 177.811 177.300 0.070 0.000 1.216 29 P CA -0.338 62.858 63.100 0.160 0.000 0.776 29 P CB 0.842 32.654 31.700 0.186 0.000 0.881 30 C N 1.567 120.919 119.300 0.086 0.000 2.493 30 C HA 0.490 4.949 4.460 -0.001 0.000 0.402 30 C C 2.158 177.133 174.990 -0.025 0.000 1.341 30 C CA -0.118 58.920 59.018 0.034 0.000 1.890 30 C CB 0.450 28.254 27.740 0.107 0.000 2.121 30 C HN 0.491 nan 8.230 nan 0.000 0.515 31 V N -2.343 117.541 119.914 -0.051 0.000 2.667 31 V HA 0.002 4.122 4.120 -0.001 0.000 0.252 31 V C 1.820 177.759 176.094 -0.259 0.000 1.065 31 V CA 1.413 63.615 62.300 -0.163 0.000 1.083 31 V CB -1.264 30.422 31.823 -0.228 0.000 0.692 31 V HN 0.976 nan 8.190 nan 0.000 0.468 32 W N 0.975 122.098 121.300 -0.295 0.000 2.436 32 W HA 0.046 4.705 4.660 -0.001 0.000 0.284 32 W C 2.307 178.611 176.519 -0.358 0.000 1.225 32 W CA 1.166 58.291 57.345 -0.368 0.000 1.271 32 W CB -0.220 28.733 29.460 -0.845 0.000 1.114 32 W HN 0.228 nan 8.180 nan 0.000 0.559 33 D N -0.321 119.944 120.400 -0.226 0.000 2.106 33 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 33 D C 1.929 177.887 176.300 -0.571 0.000 0.997 33 D CA 2.460 56.191 54.000 -0.449 0.000 0.834 33 D CB -0.963 39.748 40.800 -0.149 0.000 0.956 33 D HN 0.116 nan 8.370 nan 0.000 0.448 34 T N 0.623 115.036 114.554 -0.234 0.000 2.821 34 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 34 T C 1.734 176.400 174.700 -0.057 0.000 1.046 34 T CA 0.564 62.590 62.100 -0.123 0.000 1.139 34 T CB -0.420 68.418 68.868 -0.049 0.000 0.871 34 T HN 0.075 nan 8.240 nan 0.000 0.454 35 F N 2.613 122.431 119.950 -0.220 0.000 2.060 35 F HA -0.156 4.371 4.527 -0.001 0.000 0.295 35 F C 2.795 178.568 175.800 -0.045 0.000 1.120 35 F CA 1.905 59.789 58.000 -0.193 0.000 1.205 35 F CB -0.941 37.810 39.000 -0.416 0.000 0.986 35 F HN 0.220 nan 8.300 nan 0.000 0.470 36 T N -2.628 112.002 114.554 0.127 0.000 2.867 36 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 36 T C 1.787 176.563 174.700 0.126 0.000 1.057 36 T CA 1.905 64.097 62.100 0.155 0.000 1.136 36 T CB -1.215 67.853 68.868 0.333 0.000 0.874 36 T HN 0.592 nan 8.240 nan 0.000 0.466 37 H N 0.573 119.592 119.070 -0.086 0.000 2.491 37 H HA 0.092 4.647 4.556 -0.001 0.000 0.290 37 H C 2.390 177.658 175.328 -0.101 0.000 1.050 37 H CA 0.802 56.780 56.048 -0.116 0.000 1.309 37 H CB 0.066 29.734 29.762 -0.157 0.000 1.392 37 H HN 0.460 nan 8.280 nan 0.000 0.554 38 Q N 0.298 120.088 119.800 -0.018 0.000 2.435 38 Q HA 0.045 4.384 4.340 -0.001 0.000 0.207 38 Q C 1.383 177.322 176.000 -0.103 0.000 0.956 38 Q CA 0.299 56.055 55.803 -0.079 0.000 0.917 38 Q CB 0.423 29.076 28.738 -0.143 0.000 0.997 38 Q HN 0.552 nan 8.270 nan 0.000 0.497 39 G N 0.082 108.820 108.800 -0.104 0.000 2.596 39 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.295 39 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.295 39 G C 0.485 175.309 174.900 -0.126 0.000 1.240 39 G CA -0.261 44.786 45.100 -0.090 0.000 0.985 39 G HN 0.982 nan 8.290 nan 0.000 0.555 40 G N -1.458 107.293 108.800 -0.082 0.000 2.698 40 G HA2 0.031 3.990 3.960 -0.001 0.000 0.233 40 G HA3 0.031 3.990 3.960 -0.001 0.000 0.233 40 G C 0.135 175.001 174.900 -0.057 0.000 1.352 40 G CA 0.845 45.902 45.100 -0.073 0.000 0.879 40 G HN 1.526 nan 8.290 nan 0.000 0.567 41 E N 0.181 120.362 120.200 -0.032 0.000 2.651 41 E HA 0.192 4.541 4.350 -0.001 0.000 0.213 41 E C 1.950 178.574 176.600 0.041 0.000 1.028 41 E CA -0.403 55.998 56.400 0.001 0.000 1.183 41 E CB 0.436 30.143 29.700 0.010 0.000 1.188 41 E HN 0.469 nan 8.360 nan 0.000 0.444 42 R N -0.051 120.449 120.500 0.000 0.000 2.073 42 R HA 0.012 4.351 4.340 -0.001 0.000 0.229 42 R C 0.873 177.303 176.300 0.218 0.000 1.120 42 R CA 0.772 56.908 56.100 0.060 0.000 0.967 42 R CB 0.231 30.388 30.300 -0.238 0.000 0.862 42 R HN -0.051 nan 8.270 nan 0.000 0.436 43 V N 1.419 121.449 119.914 0.192 0.000 2.532 43 V HA 0.122 4.242 4.120 -0.001 0.000 0.295 43 V C -0.132 176.106 176.094 0.240 0.000 1.041 43 V CA -1.073 61.408 62.300 0.300 0.000 0.926 43 V CB 1.301 33.370 31.823 0.410 0.000 0.992 43 V HN 0.046 nan 8.190 nan 0.000 0.457 44 F N 4.798 124.811 119.950 0.106 0.000 2.579 44 F HA -0.006 4.521 4.527 -0.001 0.000 0.397 44 F C 1.410 177.269 175.800 0.098 0.000 1.027 44 F CA 0.601 58.650 58.000 0.082 0.000 1.217 44 F CB -0.259 38.771 39.000 0.051 0.000 0.986 44 F HN 0.741 nan 8.300 nan 0.000 0.551 45 K N 3.912 124.026 120.400 -0.477 0.000 3.104 45 K HA -0.409 3.911 4.320 -0.001 0.000 0.285 45 K C 0.261 176.822 176.600 -0.064 0.000 1.136 45 K CA 1.095 57.180 56.287 -0.336 0.000 0.842 45 K CB -1.104 31.137 32.500 -0.430 0.000 1.217 45 K HN 0.947 nan 8.250 nan 0.000 0.467 46 N N 0.079 118.790 118.700 0.018 0.000 2.747 46 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 46 N C -0.519 175.079 175.510 0.147 0.000 1.107 46 N CA 1.538 54.630 53.050 0.071 0.000 0.707 46 N CB -0.927 37.571 38.487 0.018 0.000 1.054 46 N HN 0.567 nan 8.380 nan 0.000 0.555 47 Q N 0.297 120.242 119.800 0.242 0.000 2.394 47 Q HA 0.354 4.694 4.340 -0.001 0.000 0.248 47 Q C 1.113 177.358 176.000 0.408 0.000 0.992 47 Q CA 0.425 56.440 55.803 0.355 0.000 0.888 47 Q CB 0.804 29.826 28.738 0.472 0.000 1.257 47 Q HN 0.426 nan 8.270 nan 0.000 0.462 48 T N -2.887 111.818 114.554 0.253 0.000 2.907 48 T HA 0.566 4.915 4.350 -0.001 0.000 0.290 48 T C 0.467 174.921 174.700 -0.410 0.000 1.066 48 T CA -0.595 61.491 62.100 -0.023 0.000 1.012 48 T CB 1.595 70.495 68.868 0.054 0.000 1.184 48 T HN 0.597 nan 8.240 nan 0.000 0.522 49 G N 0.180 108.481 108.800 -0.831 0.000 3.496 49 G HA2 0.222 4.181 3.960 -0.001 0.000 0.273 49 G HA3 0.222 4.181 3.960 -0.001 0.000 0.273 49 G C 0.366 175.062 174.900 -0.339 0.000 1.279 49 G CA -0.342 44.207 45.100 -0.917 0.000 1.041 49 G HN 0.752 nan 8.290 nan 0.000 0.539 50 D N 0.046 120.388 120.400 -0.096 0.000 2.182 50 D HA -0.104 4.536 4.640 -0.001 0.000 0.201 50 D C 2.257 178.683 176.300 0.210 0.000 0.986 50 D CA 0.936 54.990 54.000 0.089 0.000 0.847 50 D CB 0.404 41.231 40.800 0.045 0.000 0.942 50 D HN 0.312 nan 8.370 nan 0.000 0.467 51 V N -0.973 119.007 119.914 0.111 0.000 3.137 51 V HA 0.347 4.466 4.120 -0.001 0.000 0.236 51 V C 1.333 177.495 176.094 0.114 0.000 1.260 51 V CA 0.523 62.900 62.300 0.128 0.000 1.244 51 V CB -0.057 31.835 31.823 0.114 0.000 1.016 51 V HN 0.270 nan 8.190 nan 0.000 0.477 52 A N 0.352 123.242 122.820 0.116 0.000 5.395 52 A HA -0.410 3.910 4.320 -0.001 0.000 0.332 52 A C 1.574 179.346 177.584 0.313 0.000 1.754 52 A CA 2.194 54.369 52.037 0.230 0.000 0.716 52 A CB -1.990 17.063 19.000 0.088 0.000 1.411 52 A HN 0.624 nan 8.150 nan 0.000 0.398 53 C N 0.603 120.076 119.300 0.289 0.000 2.576 53 C HA 0.474 4.933 4.460 -0.001 0.000 0.267 53 C C 2.049 177.113 174.990 0.123 0.000 1.364 53 C CA 0.538 59.687 59.018 0.220 0.000 1.723 53 C CB -1.245 26.610 27.740 0.192 0.000 1.778 53 C HN 2.522 nan 8.230 nan 0.000 0.572 54 G N 1.369 110.251 108.800 0.136 0.000 2.258 54 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.274 54 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.274 54 G C 0.906 175.889 174.900 0.139 0.000 1.021 54 G CA 0.785 45.958 45.100 0.122 0.000 0.798 54 G HN 0.533 nan 8.290 nan 0.000 0.507 55 S N -1.241 114.569 115.700 0.182 0.000 2.469 55 S HA -0.088 4.381 4.470 -0.001 0.000 0.238 55 S C 1.699 176.491 174.600 0.321 0.000 0.998 55 S CA 1.268 59.618 58.200 0.251 0.000 0.957 55 S CB -0.203 63.174 63.200 0.295 0.000 0.764 55 S HN 0.722 nan 8.310 nan 0.000 0.514 56 Y N 2.481 122.806 120.300 0.042 0.000 2.509 56 Y HA -0.080 4.470 4.550 -0.001 0.000 0.293 56 Y C 1.935 177.751 175.900 -0.139 0.000 1.133 56 Y CA 1.314 59.235 58.100 -0.298 0.000 1.283 56 Y CB -0.224 38.002 38.460 -0.389 0.000 1.001 56 Y HN 0.217 nan 8.280 nan 0.000 0.555 57 T N -1.120 113.399 114.554 -0.058 0.000 2.978 57 T HA 0.236 4.585 4.350 -0.001 0.000 0.248 57 T C 0.638 175.340 174.700 0.003 0.000 1.018 57 T CA 0.114 62.163 62.100 -0.085 0.000 1.026 57 T CB 0.225 69.084 68.868 -0.014 0.000 1.032 57 T HN 0.095 nan 8.240 nan 0.000 0.485 58 L N 1.934 123.193 121.223 0.059 0.000 3.096 58 L HA 0.391 4.730 4.340 -0.001 0.000 0.272 58 L C 1.179 178.073 176.870 0.040 0.000 1.311 58 L CA -0.571 54.280 54.840 0.020 0.000 0.943 58 L CB 0.133 42.184 42.059 -0.013 0.000 1.348 58 L HN 0.389 nan 8.230 nan 0.000 0.562 59 W N 2.152 123.434 121.300 -0.029 0.000 2.418 59 W HA -0.123 4.536 4.660 -0.001 0.000 0.292 59 W C 1.628 178.077 176.519 -0.117 0.000 1.213 59 W CA 1.447 58.762 57.345 -0.049 0.000 1.283 59 W CB 0.268 29.709 29.460 -0.033 0.000 1.119 59 W HN 0.498 nan 8.180 nan 0.000 0.542 60 E N 0.903 120.699 120.200 -0.673 0.000 2.160 60 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 60 E C 1.500 177.738 176.600 -0.604 0.000 0.991 60 E CA 1.414 57.370 56.400 -0.740 0.000 0.810 60 E CB -0.998 28.486 29.700 -0.361 0.000 0.742 60 E HN 0.324 nan 8.360 nan 0.000 0.466 61 E N 1.397 121.346 120.200 -0.419 0.000 2.118 61 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 61 E C 1.649 177.969 176.600 -0.467 0.000 0.992 61 E CA 1.279 57.466 56.400 -0.355 0.000 0.804 61 E CB -0.252 29.309 29.700 -0.230 0.000 0.741 61 E HN 0.369 nan 8.360 nan 0.000 0.458 62 D N 0.608 120.690 120.400 -0.530 0.000 2.097 62 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 62 D C 2.089 177.910 176.300 -0.799 0.000 0.984 62 D CA 0.364 54.028 54.000 -0.561 0.000 0.826 62 D CB -0.416 40.222 40.800 -0.271 0.000 0.973 62 D HN 0.053 nan 8.370 nan 0.000 0.460 63 L N 1.370 121.854 121.223 -1.233 0.000 2.013 63 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 63 L C 1.966 178.495 176.870 -0.568 0.000 1.073 63 L CA 1.862 56.102 54.840 -1.000 0.000 0.753 63 L CB -0.327 41.076 42.059 -1.093 0.000 0.890 63 L HN -0.108 nan 8.230 nan 0.000 0.432 64 K N -1.249 118.844 120.400 -0.511 0.000 2.059 64 K HA -0.251 4.068 4.320 -0.001 0.000 0.212 64 K C 2.085 178.475 176.600 -0.351 0.000 1.050 64 K CA 2.036 58.108 56.287 -0.359 0.000 0.927 64 K CB -0.635 31.674 32.500 -0.318 0.000 0.714 64 K HN 0.496 nan 8.250 nan 0.000 0.447 65 C N 0.542 119.528 119.300 -0.524 0.000 2.413 65 C HA -0.100 4.360 4.460 -0.001 0.000 0.276 65 C C 2.574 177.363 174.990 -0.335 0.000 1.248 65 C CA 0.387 58.975 59.018 -0.717 0.000 1.742 65 C CB -0.758 26.172 27.740 -1.350 0.000 2.017 65 C HN 0.404 nan 8.230 nan 0.000 0.481 66 I N 0.643 121.010 120.570 -0.340 0.000 2.142 66 I HA -0.215 3.954 4.170 -0.001 0.000 0.240 66 I C 2.650 178.707 176.117 -0.100 0.000 1.078 66 I CA 1.581 62.761 61.300 -0.199 0.000 1.343 66 I CB -0.413 37.397 38.000 -0.317 0.000 1.046 66 I HN 0.306 nan 8.210 nan 0.000 0.405 67 K N 0.229 120.541 120.400 -0.146 0.000 2.063 67 K HA -0.254 4.065 4.320 -0.001 0.000 0.208 67 K C 2.192 178.760 176.600 -0.055 0.000 1.048 67 K CA 1.648 57.878 56.287 -0.095 0.000 0.928 67 K CB -0.178 32.248 32.500 -0.123 0.000 0.713 67 K HN 0.400 nan 8.250 nan 0.000 0.442 68 Q N 0.376 120.148 119.800 -0.046 0.000 2.124 68 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 68 Q C 2.051 178.081 176.000 0.050 0.000 0.977 68 Q CA 1.102 56.916 55.803 0.018 0.000 0.850 68 Q CB -0.022 28.768 28.738 0.088 0.000 0.901 68 Q HN 0.315 nan 8.270 nan 0.000 0.429 69 L N -0.790 120.490 121.223 0.095 0.000 2.291 69 L HA 0.032 4.371 4.340 -0.001 0.000 0.214 69 L C 1.162 178.021 176.870 -0.018 0.000 1.120 69 L CA 0.429 55.314 54.840 0.075 0.000 0.799 69 L CB -0.449 41.727 42.059 0.195 0.000 0.925 69 L HN 0.387 nan 8.230 nan 0.000 0.446 70 G N 1.413 110.208 108.800 -0.009 0.000 2.323 70 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.292 70 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.292 70 G C 0.105 175.021 174.900 0.026 0.000 1.040 70 G CA -0.121 44.971 45.100 -0.013 0.000 0.942 70 G HN 0.248 nan 8.290 nan 0.000 0.506 71 L N -0.053 121.216 121.223 0.077 0.000 2.456 71 L HA 0.302 4.642 4.340 -0.001 0.000 0.272 71 L C 2.206 179.175 176.870 0.165 0.000 1.189 71 L CA 0.227 55.170 54.840 0.172 0.000 0.846 71 L CB 0.576 42.786 42.059 0.252 0.000 1.111 71 L HN 0.451 nan 8.230 nan 0.000 0.475 72 T N -1.985 112.713 114.554 0.239 0.000 2.985 72 T HA 0.007 4.357 4.350 -0.001 0.000 0.266 72 T C 0.748 175.445 174.700 -0.005 0.000 1.076 72 T CA 0.682 62.876 62.100 0.156 0.000 1.135 72 T CB -0.106 68.930 68.868 0.279 0.000 0.890 72 T HN 0.540 nan 8.240 nan 0.000 0.480 73 H N -0.997 118.155 119.070 0.136 0.000 2.907 73 H HA 0.538 5.093 4.556 -0.001 0.000 0.361 73 H C -2.011 173.484 175.328 0.278 0.000 1.194 73 H CA -0.903 55.227 56.048 0.136 0.000 1.152 73 H CB 2.114 31.898 29.762 0.037 0.000 1.867 73 H HN 0.191 nan 8.280 nan 0.000 0.561 74 Y N 1.057 121.504 120.300 0.246 0.000 2.401 74 Y HA 0.261 4.810 4.550 -0.001 0.000 0.330 74 Y C -1.063 174.993 175.900 0.260 0.000 1.071 74 Y CA -0.833 57.421 58.100 0.257 0.000 1.049 74 Y CB 1.276 39.894 38.460 0.264 0.000 1.239 74 Y HN 0.547 nan 8.280 nan 0.000 0.437 75 R N 7.182 127.523 120.500 -0.265 0.000 2.255 75 R HA 0.582 4.921 4.340 -0.001 0.000 0.326 75 R C -1.538 174.465 176.300 -0.496 0.000 0.986 75 R CA -0.360 55.563 56.100 -0.295 0.000 0.847 75 R CB 0.378 30.647 30.300 -0.052 0.000 1.111 75 R HN 0.595 nan 8.270 nan 0.000 0.452 76 F N 0.892 120.547 119.950 -0.493 0.000 2.664 76 F HA 0.697 5.224 4.527 -0.001 0.000 0.329 76 F C -0.794 174.944 175.800 -0.103 0.000 1.090 76 F CA -1.150 56.668 58.000 -0.304 0.000 0.978 76 F CB 1.316 40.158 39.000 -0.264 0.000 1.378 76 F HN 0.407 nan 8.300 nan 0.000 0.495 77 S N 0.910 116.675 115.700 0.108 0.000 2.607 77 S HA 0.788 5.257 4.470 -0.001 0.000 0.303 77 S C -1.163 173.514 174.600 0.127 0.000 1.086 77 S CA -0.844 57.391 58.200 0.057 0.000 0.995 77 S CB 1.542 64.842 63.200 0.167 0.000 1.084 77 S HN 0.790 nan 8.310 nan 0.000 0.507 78 L N 1.984 123.206 121.223 -0.001 0.000 2.307 78 L HA 0.507 4.846 4.340 -0.001 0.000 0.282 78 L C 0.500 177.498 176.870 0.212 0.000 1.051 78 L CA -0.672 54.050 54.840 -0.197 0.000 0.804 78 L CB 1.754 43.671 42.059 -0.236 0.000 1.197 78 L HN 0.795 nan 8.230 nan 0.000 0.431 79 S N 2.096 117.979 115.700 0.304 0.000 2.416 79 S HA 0.013 4.483 4.470 -0.001 0.000 0.302 79 S C 0.759 175.650 174.600 0.485 0.000 1.120 79 S CA -0.484 57.997 58.200 0.468 0.000 1.067 79 S CB 0.050 63.553 63.200 0.506 0.000 1.057 79 S HN 0.651 nan 8.310 nan 0.000 0.518 80 W N 4.625 126.044 121.300 0.199 0.000 2.304 80 W HA -0.205 4.454 4.660 -0.001 0.000 0.315 80 W C 2.284 178.752 176.519 -0.085 0.000 1.233 80 W CA 2.171 59.405 57.345 -0.184 0.000 1.261 80 W CB -1.195 27.965 29.460 -0.501 0.000 1.150 80 W HN 0.813 nan 8.180 nan 0.000 0.494 81 S N -0.450 115.372 115.700 0.204 0.000 2.561 81 S HA -0.053 4.417 4.470 -0.001 0.000 0.225 81 S C 1.912 176.565 174.600 0.089 0.000 0.977 81 S CA 0.860 59.094 58.200 0.057 0.000 0.926 81 S CB -0.223 62.986 63.200 0.016 0.000 0.769 81 S HN 0.395 nan 8.310 nan 0.000 0.533 82 R N 0.717 121.337 120.500 0.200 0.000 2.080 82 R HA 0.231 4.570 4.340 -0.001 0.000 0.222 82 R C 2.077 178.503 176.300 0.210 0.000 1.107 82 R CA 0.887 57.091 56.100 0.173 0.000 0.980 82 R CB -0.302 30.159 30.300 0.269 0.000 0.879 82 R HN 0.422 nan 8.270 nan 0.000 0.439 83 L N 0.451 121.888 121.223 0.356 0.000 2.023 83 L HA -0.010 4.329 4.340 -0.001 0.000 0.205 83 L C 0.676 177.612 176.870 0.110 0.000 1.073 83 L CA 0.897 55.968 54.840 0.384 0.000 0.745 83 L CB 0.031 42.496 42.059 0.676 0.000 0.900 83 L HN 0.136 nan 8.230 nan 0.000 0.435 84 L N -0.019 121.257 121.223 0.089 0.000 2.387 84 L HA 0.240 4.579 4.340 -0.001 0.000 0.259 84 L C -1.789 174.999 176.870 -0.136 0.000 1.050 84 L CA -1.489 53.301 54.840 -0.083 0.000 0.922 84 L CB 1.051 43.109 42.059 -0.001 0.000 1.280 84 L HN -0.151 nan 8.230 nan 0.000 0.449 85 P HA -0.208 nan 4.420 nan 0.000 0.216 85 P C 0.722 177.933 177.300 -0.149 0.000 1.150 85 P CA 1.355 64.312 63.100 -0.238 0.000 0.843 85 P CB 0.146 31.594 31.700 -0.420 0.000 0.787 86 D N -2.922 117.406 120.400 -0.119 0.000 2.368 86 D HA 0.168 4.807 4.640 -0.001 0.000 0.218 86 D C 1.371 177.589 176.300 -0.136 0.000 1.112 86 D CA 0.233 54.190 54.000 -0.072 0.000 0.834 86 D CB -0.531 40.288 40.800 0.033 0.000 0.953 86 D HN 0.211 nan 8.370 nan 0.000 0.505 87 G N -0.076 108.608 108.800 -0.194 0.000 2.268 87 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.240 87 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.240 87 G C 0.567 175.474 174.900 0.012 0.000 1.010 87 G CA 0.613 45.550 45.100 -0.272 0.000 0.618 87 G HN 0.886 nan 8.290 nan 0.000 0.516 88 T N -2.429 112.126 114.554 0.001 0.000 2.937 88 T HA 0.610 4.959 4.350 -0.001 0.000 0.283 88 T C 1.495 176.186 174.700 -0.016 0.000 1.012 88 T CA 1.002 63.123 62.100 0.036 0.000 0.997 88 T CB 1.502 70.385 68.868 0.026 0.000 1.136 88 T HN 0.961 nan 8.240 nan 0.000 0.551 89 T N -2.715 111.822 114.554 -0.030 0.000 3.148 89 T HA 0.195 4.544 4.350 -0.001 0.000 0.253 89 T C 2.142 176.834 174.700 -0.012 0.000 1.134 89 T CA 0.608 62.647 62.100 -0.102 0.000 1.051 89 T CB -0.881 67.943 68.868 -0.074 0.000 0.959 89 T HN 0.843 nan 8.240 nan 0.000 0.525 90 G N 0.651 109.473 108.800 0.036 0.000 2.501 90 G HA2 0.027 3.986 3.960 -0.001 0.000 0.220 90 G HA3 0.027 3.986 3.960 -0.001 0.000 0.220 90 G C 0.120 175.126 174.900 0.176 0.000 1.114 90 G CA 0.237 45.385 45.100 0.079 0.000 0.757 90 G HN 0.572 nan 8.290 nan 0.000 0.559 91 F N 0.814 120.738 119.950 -0.044 0.000 2.831 91 F HA 0.535 5.061 4.527 -0.001 0.000 0.346 91 F C -1.223 174.551 175.800 -0.044 0.000 1.224 91 F CA -2.885 55.097 58.000 -0.030 0.000 1.048 91 F CB 0.619 39.608 39.000 -0.019 0.000 1.339 91 F HN -0.154 nan 8.300 nan 0.000 0.514 92 I N 4.753 125.438 120.570 0.192 0.000 2.359 92 I HA 0.257 4.427 4.170 -0.001 0.000 0.294 92 I C -0.137 175.993 176.117 0.022 0.000 0.987 92 I CA -0.797 60.497 61.300 -0.010 0.000 1.225 92 I CB 1.495 39.531 38.000 0.059 0.000 1.366 92 I HN 0.465 nan 8.210 nan 0.000 0.466 93 N N 4.890 123.555 118.700 -0.058 0.000 2.558 93 N HA 0.047 4.786 4.740 -0.001 0.000 0.233 93 N C 0.712 176.315 175.510 0.155 0.000 1.038 93 N CA -0.143 52.913 53.050 0.010 0.000 0.934 93 N CB 0.917 39.363 38.487 -0.069 0.000 1.175 93 N HN 0.459 nan 8.380 nan 0.000 0.512 94 Q N 3.099 123.003 119.800 0.172 0.000 2.197 94 Q HA -0.152 4.187 4.340 -0.001 0.000 0.207 94 Q C 0.973 177.092 176.000 0.197 0.000 0.984 94 Q CA 1.739 57.654 55.803 0.187 0.000 0.869 94 Q CB 0.174 29.005 28.738 0.155 0.000 0.906 94 Q HN 0.447 nan 8.270 nan 0.000 0.426 95 K N -1.001 119.507 120.400 0.179 0.000 2.057 95 K HA -0.017 4.302 4.320 -0.001 0.000 0.206 95 K C 2.044 178.799 176.600 0.259 0.000 1.050 95 K CA 1.178 57.581 56.287 0.193 0.000 0.935 95 K CB -0.852 31.753 32.500 0.174 0.000 0.715 95 K HN 0.393 nan 8.250 nan 0.000 0.439 96 G N 1.776 110.737 108.800 0.268 0.000 2.442 96 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.219 96 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.219 96 G C 1.689 176.889 174.900 0.501 0.000 1.141 96 G CA 0.678 46.001 45.100 0.370 0.000 0.763 96 G HN 0.190 nan 8.290 nan 0.000 0.554 97 I N 0.653 121.499 120.570 0.459 0.000 2.193 97 I HA -0.095 4.074 4.170 -0.001 0.000 0.240 97 I C 2.325 178.681 176.117 0.399 0.000 1.084 97 I CA 1.060 62.667 61.300 0.511 0.000 1.365 97 I CB -0.227 37.971 38.000 0.331 0.000 1.064 97 I HN 0.033 nan 8.210 nan 0.000 0.410 98 D N 0.248 120.808 120.400 0.267 0.000 2.172 98 D HA -0.275 4.365 4.640 -0.001 0.000 0.196 98 D C 1.862 178.245 176.300 0.138 0.000 0.999 98 D CA 1.625 55.735 54.000 0.182 0.000 0.856 98 D CB -0.391 40.496 40.800 0.144 0.000 0.934 98 D HN 0.388 nan 8.370 nan 0.000 0.453 99 Y N 0.259 120.554 120.300 -0.007 0.000 2.133 99 Y HA -0.246 4.303 4.550 -0.001 0.000 0.287 99 Y C 2.032 177.725 175.900 -0.345 0.000 1.134 99 Y CA 1.424 59.393 58.100 -0.219 0.000 1.133 99 Y CB -0.633 37.676 38.460 -0.252 0.000 0.987 99 Y HN -0.061 nan 8.280 nan 0.000 0.502 100 Y N 0.286 120.507 120.300 -0.131 0.000 2.314 100 Y HA -0.157 4.392 4.550 -0.001 0.000 0.293 100 Y C 2.369 178.079 175.900 -0.318 0.000 1.129 100 Y CA 1.257 59.105 58.100 -0.419 0.000 1.201 100 Y CB -0.832 37.386 38.460 -0.405 0.000 0.999 100 Y HN 0.175 nan 8.280 nan 0.000 0.541 101 N N 0.523 119.302 118.700 0.132 0.000 2.149 101 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 101 N C 1.855 177.339 175.510 -0.043 0.000 1.019 101 N CA 1.345 54.482 53.050 0.145 0.000 0.857 101 N CB -0.292 38.331 38.487 0.226 0.000 0.997 101 N HN 0.368 nan 8.380 nan 0.000 0.426 102 K N 0.764 121.068 120.400 -0.160 0.000 2.026 102 K HA -0.002 4.317 4.320 -0.001 0.000 0.208 102 K C 2.073 178.439 176.600 -0.391 0.000 1.048 102 K CA 0.771 56.931 56.287 -0.212 0.000 0.929 102 K CB -0.098 32.292 32.500 -0.183 0.000 0.713 102 K HN 0.061 nan 8.250 nan 0.000 0.439 103 I N 1.048 121.098 120.570 -0.867 0.000 2.118 103 I HA -0.343 3.826 4.170 -0.001 0.000 0.241 103 I C 2.212 178.049 176.117 -0.468 0.000 1.070 103 I CA 1.476 62.035 61.300 -1.234 0.000 1.327 103 I CB -0.294 36.693 38.000 -1.688 0.000 1.034 103 I HN 0.195 nan 8.210 nan 0.000 0.405 104 I N 0.449 120.852 120.570 -0.279 0.000 2.179 104 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 104 I C 2.121 178.237 176.117 -0.002 0.000 1.088 104 I CA 1.429 62.699 61.300 -0.049 0.000 1.357 104 I CB -0.563 37.447 38.000 0.016 0.000 1.051 104 I HN 0.239 nan 8.210 nan 0.000 0.409 105 D N 0.874 121.270 120.400 -0.007 0.000 2.097 105 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 105 D C 1.814 178.143 176.300 0.048 0.000 0.989 105 D CA 1.300 55.317 54.000 0.027 0.000 0.827 105 D CB -0.465 40.352 40.800 0.030 0.000 0.966 105 D HN 0.284 nan 8.370 nan 0.000 0.456 106 D N 0.506 120.953 120.400 0.078 0.000 2.123 106 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 106 D C 2.385 178.766 176.300 0.134 0.000 0.992 106 D CA 0.409 54.497 54.000 0.147 0.000 0.833 106 D CB -0.419 40.581 40.800 0.333 0.000 0.954 106 D HN 0.218 nan 8.370 nan 0.000 0.455 107 L N 0.154 121.467 121.223 0.150 0.000 2.042 107 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 107 L C 2.525 179.435 176.870 0.067 0.000 1.076 107 L CA 0.784 55.702 54.840 0.130 0.000 0.749 107 L CB -0.336 41.825 42.059 0.169 0.000 0.893 107 L HN 0.059 nan 8.230 nan 0.000 0.432 108 L N -0.083 121.169 121.223 0.048 0.000 2.156 108 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 108 L C 2.573 179.455 176.870 0.019 0.000 1.095 108 L CA 1.221 56.076 54.840 0.025 0.000 0.770 108 L CB -0.477 41.596 42.059 0.023 0.000 0.914 108 L HN 0.336 nan 8.230 nan 0.000 0.439 109 K N -0.452 119.964 120.400 0.026 0.000 2.365 109 K HA -0.082 4.237 4.320 -0.001 0.000 0.199 109 K C 1.114 177.719 176.600 0.008 0.000 1.045 109 K CA 1.399 57.696 56.287 0.017 0.000 0.962 109 K CB -0.221 32.291 32.500 0.020 0.000 0.759 109 K HN 0.205 nan 8.250 nan 0.000 0.469 110 N N 0.176 118.882 118.700 0.010 0.000 2.270 110 N HA 0.129 4.868 4.740 -0.001 0.000 0.198 110 N C 0.199 175.706 175.510 -0.004 0.000 1.117 110 N CA 0.549 53.597 53.050 -0.003 0.000 0.845 110 N CB 1.207 39.687 38.487 -0.012 0.000 0.980 110 N HN 0.460 nan 8.380 nan 0.000 0.486 111 G N -0.216 108.583 108.800 -0.003 0.000 2.143 111 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 111 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 111 G C -0.142 174.740 174.900 -0.030 0.000 0.991 111 G CA 0.205 45.297 45.100 -0.014 0.000 0.689 111 G HN 0.171 nan 8.290 nan 0.000 0.522 112 V N 0.974 120.878 119.914 -0.016 0.000 2.465 112 V HA 0.565 4.684 4.120 -0.001 0.000 0.279 112 V C 0.820 176.877 176.094 -0.061 0.000 1.045 112 V CA -0.043 62.242 62.300 -0.025 0.000 0.938 112 V CB 1.662 33.517 31.823 0.052 0.000 0.986 112 V HN 0.264 nan 8.190 nan 0.000 0.467 113 T N 7.754 122.175 114.554 -0.221 0.000 2.743 113 T HA 0.346 4.695 4.350 -0.001 0.000 0.293 113 T C -2.495 172.177 174.700 -0.046 0.000 0.945 113 T CA -0.920 61.032 62.100 -0.246 0.000 1.030 113 T CB 1.249 69.770 68.868 -0.579 0.000 0.912 113 T HN 0.468 nan 8.240 nan 0.000 0.483 114 P HA 0.386 nan 4.420 nan 0.000 0.275 114 P C -0.724 176.527 177.300 -0.081 0.000 1.227 114 P CA -0.394 62.739 63.100 0.056 0.000 0.781 114 P CB 0.495 32.222 31.700 0.045 0.000 0.906 115 I N 2.233 122.720 120.570 -0.139 0.000 2.410 115 I HA 0.290 4.459 4.170 -0.001 0.000 0.286 115 I C -0.615 175.234 176.117 -0.448 0.000 1.009 115 I CA -0.943 60.227 61.300 -0.217 0.000 1.111 115 I CB 1.942 39.911 38.000 -0.053 0.000 1.262 115 I HN -0.067 nan 8.210 nan 0.000 0.443 116 V N 4.986 124.585 119.914 -0.525 0.000 2.357 116 V HA 0.293 4.412 4.120 -0.001 0.000 0.284 116 V C 0.275 176.267 176.094 -0.170 0.000 1.018 116 V CA -0.441 61.478 62.300 -0.636 0.000 0.841 116 V CB 1.606 32.934 31.823 -0.825 0.000 0.991 116 V HN 0.713 nan 8.190 nan 0.000 0.437 117 T N 6.647 121.116 114.554 -0.142 0.000 2.794 117 T HA 0.360 4.709 4.350 -0.001 0.000 0.296 117 T C 1.294 176.072 174.700 0.130 0.000 0.949 117 T CA -0.218 61.929 62.100 0.078 0.000 1.101 117 T CB 1.149 70.102 68.868 0.142 0.000 0.905 117 T HN 0.411 nan 8.240 nan 0.000 0.516 118 L N 1.710 123.073 121.223 0.234 0.000 2.162 118 L HA 0.198 4.538 4.340 -0.001 0.000 0.205 118 L C 0.350 177.535 176.870 0.525 0.000 1.086 118 L CA 0.730 55.700 54.840 0.218 0.000 0.778 118 L CB -0.008 42.028 42.059 -0.038 0.000 0.928 118 L HN 0.601 nan 8.230 nan 0.000 0.446 119 Y N -0.483 120.071 120.300 0.423 0.000 2.386 119 Y HA 0.411 4.960 4.550 -0.001 0.000 0.334 119 Y C -1.107 175.004 175.900 0.351 0.000 1.002 119 Y CA -1.419 56.995 58.100 0.524 0.000 1.068 119 Y CB 0.976 39.895 38.460 0.764 0.000 1.203 119 Y HN -0.002 nan 8.280 nan 0.000 0.443 120 H N 7.665 126.643 119.070 -0.152 0.000 2.448 120 H HA 0.337 4.892 4.556 -0.001 0.000 0.237 120 H C -0.979 174.142 175.328 -0.345 0.000 1.391 120 H CA -0.594 55.226 56.048 -0.379 0.000 1.477 120 H CB -0.286 29.406 29.762 -0.117 0.000 1.520 120 H HN 0.635 nan 8.280 nan 0.000 0.502 121 F N 1.361 120.973 119.950 -0.562 0.000 3.093 121 F HA -0.260 4.266 4.527 -0.001 0.000 0.287 121 F C -0.037 175.809 175.800 0.075 0.000 0.882 121 F CA 1.171 58.980 58.000 -0.318 0.000 1.063 121 F CB -1.972 36.719 39.000 -0.514 0.000 1.097 121 F HN 0.665 nan 8.300 nan 0.000 0.604 122 D N -0.938 119.725 120.400 0.439 0.000 2.992 122 D HA 0.231 4.870 4.640 -0.001 0.000 0.372 122 D C 0.124 176.779 176.300 0.592 0.000 1.374 122 D CA -0.324 54.016 54.000 0.567 0.000 0.769 122 D CB -0.603 40.502 40.800 0.509 0.000 1.215 122 D HN 0.288 nan 8.370 nan 0.000 0.473 123 L N 0.772 122.373 121.223 0.629 0.000 2.615 123 L HA 0.043 4.382 4.340 -0.001 0.000 0.284 123 L C -1.805 175.013 176.870 -0.087 0.000 1.237 123 L CA -0.624 54.306 54.840 0.150 0.000 0.905 123 L CB 0.255 42.343 42.059 0.047 0.000 1.149 123 L HN -0.135 nan 8.230 nan 0.000 0.499 124 P HA -0.115 nan 4.420 nan 0.000 0.261 124 P C 0.082 177.232 177.300 -0.251 0.000 1.173 124 P CA 0.246 63.138 63.100 -0.346 0.000 0.760 124 P CB 0.542 31.870 31.700 -0.621 0.000 0.783 125 Q N 3.136 122.851 119.800 -0.141 0.000 2.133 125 Q HA -0.212 4.127 4.340 -0.001 0.000 0.208 125 Q C 1.726 177.652 176.000 -0.125 0.000 0.991 125 Q CA 2.513 58.252 55.803 -0.106 0.000 0.867 125 Q CB -1.211 27.497 28.738 -0.050 0.000 0.911 125 Q HN 0.417 nan 8.270 nan 0.000 0.417 126 T N 0.474 114.943 114.554 -0.141 0.000 2.624 126 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 126 T C 1.629 176.223 174.700 -0.176 0.000 1.041 126 T CA 1.675 63.693 62.100 -0.136 0.000 1.159 126 T CB -0.331 68.454 68.868 -0.137 0.000 0.863 126 T HN 0.273 nan 8.240 nan 0.000 0.434 127 L N 0.391 121.449 121.223 -0.275 0.000 2.141 127 L HA -0.045 4.294 4.340 -0.001 0.000 0.209 127 L C 2.715 179.436 176.870 -0.248 0.000 1.094 127 L CA 1.102 55.749 54.840 -0.322 0.000 0.763 127 L CB -0.399 41.329 42.059 -0.551 0.000 0.908 127 L HN 0.202 nan 8.230 nan 0.000 0.437 128 E N 0.452 120.535 120.200 -0.196 0.000 2.106 128 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 128 E C 1.621 178.180 176.600 -0.068 0.000 0.984 128 E CA 1.098 57.436 56.400 -0.104 0.000 0.806 128 E CB -0.048 29.608 29.700 -0.072 0.000 0.750 128 E HN 0.334 nan 8.360 nan 0.000 0.458 129 D N 0.228 120.582 120.400 -0.077 0.000 2.309 129 D HA -0.142 4.497 4.640 -0.001 0.000 0.212 129 D C 0.662 176.931 176.300 -0.052 0.000 0.968 129 D CA 0.805 54.774 54.000 -0.051 0.000 0.882 129 D CB -0.037 40.735 40.800 -0.048 0.000 0.918 129 D HN 0.375 nan 8.370 nan 0.000 0.503 130 Q N -0.963 118.790 119.800 -0.077 0.000 2.201 130 Q HA 0.394 4.733 4.340 -0.001 0.000 0.236 130 Q C 0.868 176.822 176.000 -0.077 0.000 0.857 130 Q CA 0.081 55.840 55.803 -0.074 0.000 1.025 130 Q CB 1.106 29.791 28.738 -0.089 0.000 1.124 130 Q HN 0.232 nan 8.270 nan 0.000 0.473 131 G N -0.827 107.937 108.800 -0.059 0.000 2.218 131 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 131 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 131 G C 0.688 175.559 174.900 -0.049 0.000 0.994 131 G CA -0.320 44.752 45.100 -0.047 0.000 0.637 131 G HN 0.741 nan 8.290 nan 0.000 0.505 132 G N -0.215 108.528 108.800 -0.095 0.000 2.602 132 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.306 132 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.306 132 G C 0.779 175.525 174.900 -0.257 0.000 1.301 132 G CA 1.081 46.093 45.100 -0.147 0.000 0.974 132 G HN 1.108 nan 8.290 nan 0.000 0.547 133 W N 0.865 122.110 121.300 -0.090 0.000 2.961 133 W HA 0.402 5.061 4.660 -0.001 0.000 0.240 133 W C 2.350 178.656 176.519 -0.355 0.000 1.305 133 W CA 0.082 57.304 57.345 -0.206 0.000 1.465 133 W CB -0.200 29.180 29.460 -0.133 0.000 1.135 133 W HN 0.292 nan 8.180 nan 0.000 0.688 134 L N -0.728 120.346 121.223 -0.249 0.000 2.341 134 L HA 0.046 4.386 4.340 -0.001 0.000 0.214 134 L C 1.463 178.284 176.870 -0.083 0.000 1.115 134 L CA 0.448 55.171 54.840 -0.196 0.000 0.820 134 L CB -0.424 41.509 42.059 -0.210 0.000 0.944 134 L HN -0.267 nan 8.230 nan 0.000 0.452 135 S N -0.221 115.434 115.700 -0.075 0.000 2.541 135 S HA 0.137 4.606 4.470 -0.001 0.000 0.283 135 S C 0.911 175.498 174.600 -0.022 0.000 1.196 135 S CA -0.682 57.488 58.200 -0.049 0.000 1.062 135 S CB 1.396 64.554 63.200 -0.069 0.000 1.009 135 S HN 0.398 nan 8.310 nan 0.000 0.502 136 E N 3.589 123.793 120.200 0.006 0.000 2.435 136 E HA 0.154 4.504 4.350 -0.001 0.000 0.195 136 E C 1.651 178.262 176.600 0.017 0.000 1.029 136 E CA 0.745 57.166 56.400 0.034 0.000 0.865 136 E CB -0.212 29.517 29.700 0.048 0.000 0.833 136 E HN 0.586 nan 8.360 nan 0.000 0.510 137 A N 1.397 124.210 122.820 -0.012 0.000 2.032 137 A HA -0.190 4.130 4.320 -0.001 0.000 0.221 137 A C 2.191 179.753 177.584 -0.036 0.000 1.165 137 A CA 1.352 53.377 52.037 -0.020 0.000 0.645 137 A CB -0.616 18.361 19.000 -0.038 0.000 0.807 137 A HN 0.376 nan 8.150 nan 0.000 0.453 138 I N -0.072 120.445 120.570 -0.088 0.000 2.286 138 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 138 I C 2.083 178.191 176.117 -0.015 0.000 1.115 138 I CA 1.198 62.387 61.300 -0.184 0.000 1.392 138 I CB -0.209 37.493 38.000 -0.496 0.000 1.065 138 I HN 0.403 nan 8.210 nan 0.000 0.418 139 I N 0.324 120.943 120.570 0.082 0.000 2.151 139 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 139 I C 2.295 178.527 176.117 0.191 0.000 1.080 139 I CA 1.568 62.979 61.300 0.185 0.000 1.339 139 I CB -0.578 37.511 38.000 0.149 0.000 1.039 139 I HN 0.195 nan 8.210 nan 0.000 0.409 140 E N 0.633 120.905 120.200 0.121 0.000 2.077 140 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 140 E C 2.334 179.013 176.600 0.133 0.000 0.989 140 E CA 1.389 57.853 56.400 0.108 0.000 0.800 140 E CB -0.349 29.391 29.700 0.066 0.000 0.746 140 E HN 0.303 nan 8.360 nan 0.000 0.452 141 S N 0.347 116.130 115.700 0.138 0.000 2.359 141 S HA -0.186 4.283 4.470 -0.001 0.000 0.223 141 S C 1.725 176.537 174.600 0.353 0.000 1.039 141 S CA 1.295 59.620 58.200 0.207 0.000 1.042 141 S CB -0.485 62.796 63.200 0.136 0.000 0.915 141 S HN 0.302 nan 8.310 nan 0.000 0.439 142 F N 2.285 122.368 119.950 0.223 0.000 2.134 142 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 142 F C 2.074 177.895 175.800 0.035 0.000 1.097 142 F CA 1.739 59.822 58.000 0.139 0.000 1.264 142 F CB -0.536 38.603 39.000 0.232 0.000 1.001 142 F HN 0.194 nan 8.300 nan 0.000 0.479 143 D N -0.179 120.312 120.400 0.152 0.000 2.117 143 D HA -0.193 4.446 4.640 -0.001 0.000 0.197 143 D C 2.093 178.346 176.300 -0.078 0.000 0.987 143 D CA 1.645 55.668 54.000 0.038 0.000 0.829 143 D CB -0.096 40.786 40.800 0.137 0.000 0.961 143 D HN 0.251 nan 8.370 nan 0.000 0.460 144 K N -1.050 119.350 120.400 0.000 0.000 2.057 144 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 144 K C 2.126 178.708 176.600 -0.031 0.000 1.049 144 K CA 1.114 57.408 56.287 0.013 0.000 0.931 144 K CB -0.390 32.151 32.500 0.069 0.000 0.714 144 K HN 0.265 nan 8.250 nan 0.000 0.440 145 Y N 1.709 121.859 120.300 -0.251 0.000 2.097 145 Y HA -0.266 4.284 4.550 -0.001 0.000 0.282 145 Y C 2.199 177.735 175.900 -0.607 0.000 1.152 145 Y CA 1.315 59.148 58.100 -0.444 0.000 1.136 145 Y CB -0.726 37.151 38.460 -0.972 0.000 0.975 145 Y HN 0.042 nan 8.280 nan 0.000 0.498 146 A N 0.311 122.475 122.820 -1.093 0.000 1.865 146 A HA -0.309 4.011 4.320 -0.001 0.000 0.217 146 A C 2.195 178.991 177.584 -1.313 0.000 1.191 146 A CA 2.164 53.360 52.037 -1.402 0.000 0.623 146 A CB -1.041 17.269 19.000 -1.150 0.000 0.826 146 A HN 0.682 nan 8.150 nan 0.000 0.444 147 Q N -1.898 117.535 119.800 -0.612 0.000 2.077 147 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 147 Q C 1.903 177.734 176.000 -0.281 0.000 0.989 147 Q CA 1.929 57.594 55.803 -0.230 0.000 0.853 147 Q CB -0.350 28.442 28.738 0.090 0.000 0.907 147 Q HN 0.777 nan 8.270 nan 0.000 0.418 148 F N 0.161 119.887 119.950 -0.373 0.000 2.126 148 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 148 F C 1.994 177.546 175.800 -0.414 0.000 1.096 148 F CA 1.280 59.106 58.000 -0.290 0.000 1.255 148 F CB -0.429 38.466 39.000 -0.176 0.000 0.997 148 F HN 0.100 nan 8.300 nan 0.000 0.479 149 C N 0.241 119.062 119.300 -0.799 0.000 2.446 149 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 149 C C 2.639 177.289 174.990 -0.567 0.000 1.275 149 C CA 0.516 59.106 59.018 -0.713 0.000 1.727 149 C CB -1.648 25.653 27.740 -0.733 0.000 2.010 149 C HN 0.477 nan 8.230 nan 0.000 0.486 150 F N 1.279 120.686 119.950 -0.905 0.000 2.102 150 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 150 F C 2.821 178.115 175.800 -0.843 0.000 1.105 150 F CA 1.583 58.926 58.000 -1.095 0.000 1.239 150 F CB -1.658 36.248 39.000 -1.823 0.000 0.991 150 F HN 0.149 nan 8.300 nan 0.000 0.474 151 S N -0.520 114.810 115.700 -0.617 0.000 2.359 151 S HA -0.194 4.275 4.470 -0.001 0.000 0.223 151 S C 2.118 176.552 174.600 -0.278 0.000 1.039 151 S CA 2.227 60.301 58.200 -0.209 0.000 1.042 151 S CB -0.512 62.658 63.200 -0.050 0.000 0.915 151 S HN 0.445 nan 8.310 nan 0.000 0.439 152 T N 0.307 114.502 114.554 -0.598 0.000 2.896 152 T HA 0.099 4.448 4.350 -0.001 0.000 0.263 152 T C 0.974 175.280 174.700 -0.657 0.000 1.050 152 T CA 1.057 62.664 62.100 -0.822 0.000 1.140 152 T CB -0.235 67.700 68.868 -1.555 0.000 0.877 152 T HN 0.445 nan 8.240 nan 0.000 0.457 153 F N 0.292 120.232 119.950 -0.015 0.000 2.724 153 F HA 0.446 4.973 4.527 -0.001 0.000 0.306 153 F C 2.246 178.167 175.800 0.201 0.000 1.100 153 F CA -0.861 57.206 58.000 0.111 0.000 1.255 153 F CB -0.399 38.701 39.000 0.167 0.000 1.072 153 F HN 0.159 nan 8.300 nan 0.000 0.589 154 G N -0.506 108.524 108.800 0.383 0.000 2.572 154 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.216 154 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.216 154 G C 1.167 176.220 174.900 0.255 0.000 1.133 154 G CA 0.469 45.842 45.100 0.454 0.000 0.791 154 G HN 0.126 nan 8.290 nan 0.000 0.538 155 D N 0.518 121.018 120.400 0.166 0.000 2.182 155 D HA -0.096 4.543 4.640 -0.001 0.000 0.201 155 D C 2.550 178.915 176.300 0.110 0.000 0.986 155 D CA 0.972 55.042 54.000 0.117 0.000 0.847 155 D CB 0.123 40.972 40.800 0.082 0.000 0.942 155 D HN 0.563 nan 8.370 nan 0.000 0.467 156 R N -0.789 119.785 120.500 0.122 0.000 2.541 156 R HA 0.170 4.510 4.340 -0.001 0.000 0.332 156 R C -0.469 175.852 176.300 0.036 0.000 0.951 156 R CA -0.061 56.087 56.100 0.079 0.000 1.136 156 R CB 0.316 30.656 30.300 0.067 0.000 1.449 156 R HN -0.088 nan 8.270 nan 0.000 0.531 157 V N 3.253 123.185 119.914 0.029 0.000 2.407 157 V HA 0.267 4.387 4.120 -0.001 0.000 0.278 157 V C 0.282 176.286 176.094 -0.149 0.000 1.037 157 V CA -0.378 61.798 62.300 -0.206 0.000 0.900 157 V CB 1.733 33.197 31.823 -0.598 0.000 0.983 157 V HN 0.164 nan 8.190 nan 0.000 0.459 158 K N 2.702 122.987 120.400 -0.191 0.000 2.402 158 K HA 0.299 4.618 4.320 -0.001 0.000 0.204 158 K C -0.048 176.501 176.600 -0.084 0.000 1.056 158 K CA 0.041 56.313 56.287 -0.025 0.000 1.069 158 K CB 0.883 33.407 32.500 0.040 0.000 0.888 158 K HN 0.553 nan 8.250 nan 0.000 0.546 159 Q N -0.008 119.589 119.800 -0.338 0.000 2.290 159 Q HA 0.289 4.629 4.340 -0.001 0.000 0.269 159 Q C -1.236 174.581 176.000 -0.305 0.000 1.016 159 Q CA -0.168 55.548 55.803 -0.146 0.000 0.754 159 Q CB 1.413 30.125 28.738 -0.043 0.000 1.247 159 Q HN 0.002 nan 8.270 nan 0.000 0.451 160 W N 2.870 124.229 121.300 0.097 0.000 2.785 160 W HA 0.619 5.278 4.660 -0.001 0.000 0.333 160 W C -0.243 176.361 176.519 0.141 0.000 1.062 160 W CA -0.457 56.926 57.345 0.063 0.000 1.233 160 W CB 1.342 30.796 29.460 -0.010 0.000 1.413 160 W HN 0.407 nan 8.180 nan 0.000 0.489 161 I N 2.662 123.438 120.570 0.343 0.000 2.362 161 I HA 0.200 4.369 4.170 -0.001 0.000 0.289 161 I C 1.311 177.594 176.117 0.277 0.000 0.994 161 I CA -0.207 61.242 61.300 0.247 0.000 1.158 161 I CB 1.963 40.067 38.000 0.173 0.000 1.315 161 I HN 0.657 nan 8.210 nan 0.000 0.451 162 T N 4.192 118.918 114.554 0.287 0.000 2.706 162 T HA 0.218 4.567 4.350 -0.001 0.000 0.255 162 T C 0.640 175.598 174.700 0.430 0.000 1.048 162 T CA 0.793 63.138 62.100 0.407 0.000 1.153 162 T CB -0.004 69.183 68.868 0.531 0.000 0.865 162 T HN 0.300 nan 8.240 nan 0.000 0.414 163 I N 2.377 123.090 120.570 0.239 0.000 2.389 163 I HA 0.315 4.485 4.170 -0.001 0.000 0.288 163 I C -0.211 175.883 176.117 -0.037 0.000 0.999 163 I CA -0.843 60.536 61.300 0.131 0.000 1.129 163 I CB 1.622 39.609 38.000 -0.022 0.000 1.288 163 I HN 0.301 nan 8.210 nan 0.000 0.444 164 N N 6.989 125.608 118.700 -0.134 0.000 2.470 164 N HA 0.017 4.757 4.740 -0.001 0.000 0.268 164 N C -0.302 175.037 175.510 -0.285 0.000 1.136 164 N CA 0.100 52.956 53.050 -0.324 0.000 0.961 164 N CB 0.650 38.673 38.487 -0.773 0.000 1.067 164 N HN 0.637 nan 8.380 nan 0.000 0.468 165 E N 1.648 121.737 120.200 -0.185 0.000 2.202 165 E HA -0.265 4.084 4.350 -0.001 0.000 0.169 165 E C 0.670 177.191 176.600 -0.133 0.000 1.536 165 E CA 0.270 56.612 56.400 -0.098 0.000 0.664 165 E CB -1.080 28.645 29.700 0.042 0.000 1.064 165 E HN 0.682 nan 8.360 nan 0.000 0.327 166 A N 2.161 124.793 122.820 -0.315 0.000 1.972 166 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 166 A C 1.924 179.211 177.584 -0.495 0.000 1.169 166 A CA 1.823 53.640 52.037 -0.367 0.000 0.635 166 A CB -0.565 18.223 19.000 -0.355 0.000 0.810 166 A HN 0.770 nan 8.150 nan 0.000 0.446 167 N N -0.328 117.888 118.700 -0.806 0.000 2.080 167 N HA -0.126 4.613 4.740 -0.001 0.000 0.189 167 N C 1.410 176.762 175.510 -0.264 0.000 1.036 167 N CA 1.437 54.149 53.050 -0.563 0.000 0.846 167 N CB -0.536 37.656 38.487 -0.492 0.000 1.015 167 N HN 0.133 nan 8.380 nan 0.000 0.423 168 V N 1.132 120.857 119.914 -0.315 0.000 2.392 168 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 168 V C 2.499 178.214 176.094 -0.632 0.000 1.059 168 V CA 1.318 63.312 62.300 -0.509 0.000 1.051 168 V CB -0.785 30.647 31.823 -0.651 0.000 0.658 168 V HN 0.311 nan 8.190 nan 0.000 0.455 169 L N 1.191 122.112 121.223 -0.504 0.000 1.989 169 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 169 L C 2.724 179.439 176.870 -0.258 0.000 1.071 169 L CA 2.715 57.272 54.840 -0.472 0.000 0.749 169 L CB -0.790 41.162 42.059 -0.178 0.000 0.890 169 L HN 0.501 nan 8.230 nan 0.000 0.431 170 S N -1.603 114.036 115.700 -0.102 0.000 2.368 170 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 170 S C 1.921 176.511 174.600 -0.018 0.000 1.030 170 S CA 1.387 59.630 58.200 0.072 0.000 0.999 170 S CB -1.279 62.008 63.200 0.145 0.000 0.844 170 S HN 0.297 nan 8.310 nan 0.000 0.459 171 V N 1.781 121.604 119.914 -0.152 0.000 2.358 171 V HA -0.059 4.061 4.120 -0.001 0.000 0.246 171 V C 2.617 178.522 176.094 -0.314 0.000 1.047 171 V CA 1.616 63.796 62.300 -0.200 0.000 1.035 171 V CB -0.681 31.013 31.823 -0.215 0.000 0.658 171 V HN 0.460 nan 8.190 nan 0.000 0.452 172 M N -0.799 118.463 119.600 -0.563 0.000 2.287 172 M HA 0.003 4.482 4.480 -0.001 0.000 0.266 172 M C 2.331 178.235 176.300 -0.660 0.000 1.079 172 M CA 1.235 56.026 55.300 -0.848 0.000 1.146 172 M CB -0.836 30.679 32.600 -1.808 0.000 1.374 172 M HN 0.306 nan 8.290 nan 0.000 0.435 173 S N -0.672 114.693 115.700 -0.558 0.000 2.395 173 S HA -0.023 4.447 4.470 -0.001 0.000 0.225 173 S C 1.321 175.516 174.600 -0.676 0.000 1.027 173 S CA 0.979 58.798 58.200 -0.635 0.000 0.965 173 S CB 0.067 62.792 63.200 -0.792 0.000 0.812 173 S HN 0.434 nan 8.310 nan 0.000 0.482 174 Y N -0.488 119.765 120.300 -0.078 0.000 2.572 174 Y HA 0.322 4.871 4.550 -0.001 0.000 0.274 174 Y C 1.937 177.867 175.900 0.051 0.000 1.135 174 Y CA -0.482 57.637 58.100 0.031 0.000 1.230 174 Y CB 0.035 38.525 38.460 0.049 0.000 1.293 174 Y HN 0.109 nan 8.280 nan 0.000 0.501 175 D N 0.064 120.530 120.400 0.111 0.000 2.202 175 D HA -0.034 4.605 4.640 -0.001 0.000 0.214 175 D C 1.751 178.149 176.300 0.164 0.000 0.967 175 D CA 0.971 55.030 54.000 0.099 0.000 0.871 175 D CB 0.429 41.219 40.800 -0.016 0.000 1.020 175 D HN 0.114 nan 8.370 nan 0.000 0.474 176 L N 0.187 121.441 121.223 0.053 0.000 2.509 176 L HA 0.131 4.471 4.340 -0.001 0.000 0.222 176 L C 1.489 178.373 176.870 0.023 0.000 1.123 176 L CA 1.002 55.933 54.840 0.152 0.000 0.856 176 L CB -0.553 41.491 42.059 -0.025 0.000 0.985 176 L HN 0.245 nan 8.230 nan 0.000 0.456 177 G N 0.194 108.929 108.800 -0.109 0.000 2.187 177 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.261 177 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.261 177 G C 1.113 175.941 174.900 -0.121 0.000 1.000 177 G CA 1.042 46.046 45.100 -0.159 0.000 0.718 177 G HN 0.364 nan 8.290 nan 0.000 0.519 178 M N -1.156 118.355 119.600 -0.149 0.000 2.248 178 M HA 0.381 4.861 4.480 -0.001 0.000 0.265 178 M C 0.784 177.065 176.300 -0.031 0.000 1.079 178 M CA 0.787 56.055 55.300 -0.053 0.000 1.150 178 M CB 0.110 32.646 32.600 -0.108 0.000 1.366 178 M HN 0.113 nan 8.290 nan 0.000 0.433 179 F N 1.420 121.063 119.950 -0.512 0.000 2.375 179 F HA 0.374 4.901 4.527 -0.001 0.000 0.313 179 F C -1.770 173.298 175.800 -1.220 0.000 1.176 179 F CA -3.413 54.023 58.000 -0.940 0.000 1.142 179 F CB -0.796 37.760 39.000 -0.740 0.000 1.275 179 F HN -0.019 nan 8.300 nan 0.000 0.544 180 P HA 0.005 nan 4.420 nan 0.000 0.267 180 P C -2.251 174.666 177.300 -0.639 0.000 1.201 180 P CA -0.832 61.673 63.100 -0.990 0.000 0.775 180 P CB 0.074 31.159 31.700 -1.025 0.000 0.854 181 P HA -0.018 nan 4.420 nan 0.000 0.249 181 P C 0.956 178.167 177.300 -0.149 0.000 1.241 181 P CA 0.902 63.864 63.100 -0.230 0.000 0.781 181 P CB -0.515 31.134 31.700 -0.086 0.000 1.088 182 G N 0.386 109.049 108.800 -0.228 0.000 2.168 182 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.257 182 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.257 182 G C 0.063 174.905 174.900 -0.096 0.000 0.997 182 G CA -0.148 44.898 45.100 -0.090 0.000 0.708 182 G HN 0.373 nan 8.290 nan 0.000 0.520 183 I N 0.585 121.058 120.570 -0.161 0.000 2.315 183 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 183 I C -0.590 175.234 176.117 -0.488 0.000 1.006 183 I CA -2.568 58.556 61.300 -0.295 0.000 1.265 183 I CB 1.646 39.476 38.000 -0.283 0.000 1.387 183 I HN -0.146 nan 8.210 nan 0.000 0.475 184 P HA -0.216 nan 4.420 nan 0.000 0.214 184 P C 0.102 177.100 177.300 -0.503 0.000 1.169 184 P CA 1.562 64.328 63.100 -0.558 0.000 0.908 184 P CB -0.126 31.127 31.700 -0.745 0.000 0.791 185 H N -3.616 115.307 119.070 -0.246 0.000 2.594 185 H HA -0.158 4.397 4.556 -0.001 0.000 0.316 185 H C -0.454 174.875 175.328 0.001 0.000 1.107 185 H CA -0.645 55.342 56.048 -0.101 0.000 1.133 185 H CB -2.741 27.016 29.762 -0.009 0.000 1.459 185 H HN 0.223 nan 8.280 nan 0.000 0.411 186 F N 0.855 120.831 119.950 0.042 0.000 2.569 186 F HA 0.005 4.531 4.527 -0.001 0.000 0.395 186 F C 1.839 177.639 175.800 0.001 0.000 1.028 186 F CA 0.615 58.614 58.000 -0.002 0.000 1.158 186 F CB 0.521 39.513 39.000 -0.012 0.000 1.023 186 F HN 0.592 nan 8.300 nan 0.000 0.547 187 G N 1.974 110.853 108.800 0.133 0.000 2.225 187 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.254 187 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.254 187 G C 0.780 175.678 174.900 -0.004 0.000 0.988 187 G CA 0.666 45.786 45.100 0.033 0.000 0.625 187 G HN 0.793 nan 8.290 nan 0.000 0.527 188 T N -3.243 111.309 114.554 -0.002 0.000 3.098 188 T HA 0.407 4.756 4.350 -0.001 0.000 0.246 188 T C 2.424 177.093 174.700 -0.052 0.000 0.983 188 T CA 1.462 63.549 62.100 -0.021 0.000 1.094 188 T CB -0.395 68.463 68.868 -0.017 0.000 1.035 188 T HN 1.189 nan 8.240 nan 0.000 0.456 189 G N 1.728 110.522 108.800 -0.010 0.000 2.491 189 G HA2 0.003 3.962 3.960 -0.001 0.000 0.218 189 G HA3 0.003 3.962 3.960 -0.001 0.000 0.218 189 G C 1.657 176.548 174.900 -0.015 0.000 1.180 189 G CA 1.003 46.112 45.100 0.017 0.000 0.774 189 G HN 0.688 nan 8.290 nan 0.000 0.562 190 G N 0.066 108.808 108.800 -0.098 0.000 2.459 190 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 190 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 190 G C 1.641 176.461 174.900 -0.134 0.000 1.183 190 G CA 1.177 46.190 45.100 -0.145 0.000 0.776 190 G HN 0.464 nan 8.290 nan 0.000 0.552 191 Y N 0.446 120.707 120.300 -0.064 0.000 2.293 191 Y HA -0.034 4.515 4.550 -0.001 0.000 0.291 191 Y C 2.881 178.702 175.900 -0.132 0.000 1.137 191 Y CA 1.061 59.062 58.100 -0.165 0.000 1.202 191 Y CB -0.761 37.541 38.460 -0.264 0.000 0.990 191 Y HN 0.313 nan 8.280 nan 0.000 0.537 192 Q N 0.318 120.129 119.800 0.019 0.000 2.079 192 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 192 Q C 2.410 178.415 176.000 0.007 0.000 0.974 192 Q CA 1.431 57.224 55.803 -0.018 0.000 0.840 192 Q CB -0.226 28.468 28.738 -0.074 0.000 0.898 192 Q HN 0.442 nan 8.270 nan 0.000 0.430 193 A N 0.789 123.581 122.820 -0.047 0.000 1.902 193 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 193 A C 2.296 179.941 177.584 0.101 0.000 1.181 193 A CA 1.637 53.660 52.037 -0.024 0.000 0.623 193 A CB -1.035 17.910 19.000 -0.090 0.000 0.818 193 A HN 0.554 nan 8.150 nan 0.000 0.443 194 A N -1.111 121.783 122.820 0.123 0.000 1.940 194 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 194 A C 2.022 179.715 177.584 0.182 0.000 1.176 194 A CA 2.204 54.330 52.037 0.149 0.000 0.631 194 A CB -0.894 18.085 19.000 -0.035 0.000 0.814 194 A HN 0.676 nan 8.150 nan 0.000 0.446 195 H N 0.734 119.856 119.070 0.087 0.000 2.289 195 H HA -0.119 4.437 4.556 -0.001 0.000 0.296 195 H C 2.025 177.463 175.328 0.183 0.000 1.091 195 H CA 2.192 58.314 56.048 0.123 0.000 1.274 195 H CB -0.092 29.679 29.762 0.015 0.000 1.364 195 H HN 0.449 nan 8.280 nan 0.000 0.490 196 N N 0.021 118.857 118.700 0.227 0.000 2.188 196 N HA -0.100 4.639 4.740 -0.001 0.000 0.184 196 N C 2.224 177.903 175.510 0.283 0.000 1.018 196 N CA 0.918 54.115 53.050 0.246 0.000 0.858 196 N CB -0.330 38.351 38.487 0.323 0.000 0.989 196 N HN 0.328 nan 8.380 nan 0.000 0.426 197 L N 0.880 122.195 121.223 0.153 0.000 2.083 197 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 197 L C 2.218 179.122 176.870 0.056 0.000 1.083 197 L CA 0.832 55.603 54.840 -0.114 0.000 0.752 197 L CB -0.303 41.598 42.059 -0.264 0.000 0.899 197 L HN 0.107 nan 8.230 nan 0.000 0.433 198 I N -0.316 120.346 120.570 0.153 0.000 2.179 198 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 198 I C 2.444 178.622 176.117 0.101 0.000 1.088 198 I CA 1.474 62.862 61.300 0.147 0.000 1.357 198 I CB -0.223 37.877 38.000 0.167 0.000 1.051 198 I HN 0.204 nan 8.210 nan 0.000 0.409 199 K N 0.955 121.411 120.400 0.092 0.000 2.057 199 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 199 K C 2.234 178.909 176.600 0.126 0.000 1.050 199 K CA 1.399 57.725 56.287 0.066 0.000 0.935 199 K CB -0.292 32.235 32.500 0.045 0.000 0.715 199 K HN 0.280 nan 8.250 nan 0.000 0.439 200 A N 1.009 123.940 122.820 0.185 0.000 1.902 200 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 200 A C 2.049 179.764 177.584 0.218 0.000 1.181 200 A CA 1.936 54.123 52.037 0.250 0.000 0.623 200 A CB -0.812 18.399 19.000 0.352 0.000 0.818 200 A HN 0.479 nan 8.150 nan 0.000 0.443 201 H N 0.092 119.184 119.070 0.036 0.000 2.353 201 H HA 0.032 4.587 4.556 -0.001 0.000 0.300 201 H C 2.052 177.470 175.328 0.149 0.000 1.090 201 H CA 2.012 58.099 56.048 0.065 0.000 1.327 201 H CB -0.307 29.434 29.762 -0.035 0.000 1.383 201 H HN 0.361 nan 8.280 nan 0.000 0.508 202 A N 0.763 123.556 122.820 -0.045 0.000 1.902 202 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 202 A C 2.507 180.175 177.584 0.141 0.000 1.181 202 A CA 1.651 53.656 52.037 -0.054 0.000 0.623 202 A CB -0.694 18.311 19.000 0.008 0.000 0.818 202 A HN 0.518 nan 8.150 nan 0.000 0.443 203 R N 0.046 120.652 120.500 0.177 0.000 2.073 203 R HA -0.112 4.227 4.340 -0.001 0.000 0.229 203 R C 2.569 179.017 176.300 0.245 0.000 1.120 203 R CA 1.760 57.999 56.100 0.232 0.000 0.967 203 R CB -0.300 30.107 30.300 0.177 0.000 0.862 203 R HN 0.638 nan 8.270 nan 0.000 0.436 204 S N -0.399 115.438 115.700 0.229 0.000 2.370 204 S HA -0.227 4.243 4.470 -0.001 0.000 0.226 204 S C 1.804 176.544 174.600 0.232 0.000 1.033 204 S CA 1.157 59.498 58.200 0.235 0.000 1.011 204 S CB -0.718 62.681 63.200 0.332 0.000 0.852 204 S HN 0.641 nan 8.310 nan 0.000 0.457 205 W N 1.899 123.125 121.300 -0.123 0.000 2.354 205 W HA -0.118 4.542 4.660 -0.001 0.000 0.315 205 W C 2.269 178.736 176.519 -0.086 0.000 1.206 205 W CA 1.973 59.193 57.345 -0.209 0.000 1.290 205 W CB -0.700 28.474 29.460 -0.478 0.000 1.152 205 W HN 0.473 nan 8.180 nan 0.000 0.489 206 H N -0.899 118.353 119.070 0.303 0.000 2.456 206 H HA -0.129 4.426 4.556 -0.001 0.000 0.296 206 H C 2.405 177.735 175.328 0.003 0.000 1.079 206 H CA 1.927 58.064 56.048 0.148 0.000 1.322 206 H CB -0.200 29.678 29.762 0.193 0.000 1.388 206 H HN 0.040 nan 8.280 nan 0.000 0.538 207 S N -0.561 115.253 115.700 0.190 0.000 2.387 207 S HA -0.167 4.303 4.470 -0.001 0.000 0.226 207 S C 1.755 176.444 174.600 0.148 0.000 1.026 207 S CA 0.914 59.219 58.200 0.176 0.000 0.972 207 S CB -0.282 63.081 63.200 0.272 0.000 0.814 207 S HN 0.482 nan 8.310 nan 0.000 0.477 208 Y N 2.163 122.419 120.300 -0.072 0.000 2.200 208 Y HA -0.140 4.410 4.550 -0.001 0.000 0.290 208 Y C 2.114 177.768 175.900 -0.411 0.000 1.137 208 Y CA 1.683 59.580 58.100 -0.338 0.000 1.163 208 Y CB -0.377 37.529 38.460 -0.925 0.000 0.988 208 Y HN 0.197 nan 8.280 nan 0.000 0.518 209 D N -1.181 118.919 120.400 -0.500 0.000 2.117 209 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 209 D C 2.350 178.445 176.300 -0.342 0.000 0.982 209 D CA 1.589 55.250 54.000 -0.565 0.000 0.828 209 D CB -0.233 40.050 40.800 -0.861 0.000 0.967 209 D HN 0.287 nan 8.370 nan 0.000 0.464 210 S N -1.362 114.195 115.700 -0.240 0.000 2.371 210 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 210 S C 1.436 175.857 174.600 -0.300 0.000 1.029 210 S CA 0.589 58.674 58.200 -0.192 0.000 0.978 210 S CB 0.002 63.140 63.200 -0.104 0.000 0.833 210 S HN 0.161 nan 8.310 nan 0.000 0.466 211 L N -0.790 120.172 121.223 -0.434 0.000 2.642 211 L HA 0.493 4.833 4.340 -0.001 0.000 0.233 211 L C 0.737 176.953 176.870 -1.090 0.000 1.077 211 L CA 1.006 55.387 54.840 -0.766 0.000 0.879 211 L CB -0.289 41.203 42.059 -0.946 0.000 1.151 211 L HN 0.340 nan 8.230 nan 0.000 0.495 212 F N -2.299 117.349 119.950 -0.503 0.000 2.784 212 F HA 0.274 4.801 4.527 -0.001 0.000 0.316 212 F C 2.283 177.650 175.800 -0.723 0.000 1.026 212 F CA -0.221 57.419 58.000 -0.601 0.000 1.188 212 F CB -0.201 38.377 39.000 -0.703 0.000 0.999 212 F HN -0.234 nan 8.300 nan 0.000 0.605 213 R N 1.607 121.650 120.500 -0.762 0.000 2.127 213 R HA -0.195 4.144 4.340 -0.001 0.000 0.238 213 R C 2.046 178.203 176.300 -0.239 0.000 1.134 213 R CA 1.714 57.482 56.100 -0.555 0.000 0.975 213 R CB -0.085 29.963 30.300 -0.420 0.000 0.865 213 R HN 0.203 nan 8.270 nan 0.000 0.447 214 K N 0.768 121.038 120.400 -0.216 0.000 2.002 214 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 214 K C 2.109 178.656 176.600 -0.089 0.000 1.048 214 K CA 1.970 58.180 56.287 -0.128 0.000 0.930 214 K CB -0.059 32.363 32.500 -0.130 0.000 0.714 214 K HN 0.036 nan 8.250 nan 0.000 0.438 215 K N -0.151 120.189 120.400 -0.099 0.000 2.076 215 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 215 K C 2.046 178.639 176.600 -0.012 0.000 1.051 215 K CA 1.293 57.551 56.287 -0.048 0.000 0.949 215 K CB 0.128 32.603 32.500 -0.043 0.000 0.726 215 K HN 0.182 nan 8.250 nan 0.000 0.443 216 Q N 0.099 119.889 119.800 -0.016 0.000 2.250 216 Q HA 0.071 4.410 4.340 -0.001 0.000 0.200 216 Q C -0.259 175.795 176.000 0.091 0.000 0.941 216 Q CA 0.391 56.228 55.803 0.058 0.000 0.872 216 Q CB 0.560 29.357 28.738 0.099 0.000 0.965 216 Q HN 0.149 nan 8.270 nan 0.000 0.480 217 K N -0.189 120.245 120.400 0.058 0.000 3.167 217 K HA -0.149 4.170 4.320 -0.001 0.000 0.272 217 K C -0.062 176.641 176.600 0.172 0.000 1.137 217 K CA 0.341 56.683 56.287 0.091 0.000 0.800 217 K CB -1.796 30.742 32.500 0.064 0.000 1.253 217 K HN 0.391 nan 8.250 nan 0.000 0.497 218 G N 0.145 109.135 108.800 0.316 0.000 2.642 218 G HA2 0.813 4.772 3.960 -0.001 0.000 0.291 218 G HA3 0.813 4.772 3.960 -0.001 0.000 0.291 218 G C -0.349 174.717 174.900 0.277 0.000 1.345 218 G CA -0.795 44.503 45.100 0.330 0.000 1.043 218 G HN 0.070 nan 8.290 nan 0.000 0.528 219 M N -0.627 119.095 119.600 0.202 0.000 2.550 219 M HA 0.548 5.027 4.480 -0.001 0.000 0.292 219 M C -1.356 175.086 176.300 0.237 0.000 1.221 219 M CA -0.759 54.671 55.300 0.218 0.000 0.873 219 M CB 2.945 35.756 32.600 0.352 0.000 1.727 219 M HN 0.204 nan 8.290 nan 0.000 0.459 220 V N 1.101 121.082 119.914 0.111 0.000 2.668 220 V HA 0.736 4.855 4.120 -0.001 0.000 0.304 220 V C -0.599 175.413 176.094 -0.137 0.000 1.071 220 V CA -0.394 61.897 62.300 -0.015 0.000 0.894 220 V CB 1.902 33.482 31.823 -0.405 0.000 1.008 220 V HN 1.111 nan 8.190 nan 0.000 0.425 221 S N 4.777 120.269 115.700 -0.346 0.000 3.629 221 S HA 0.876 5.345 4.470 -0.001 0.000 0.319 221 S C -0.837 173.684 174.600 -0.132 0.000 1.149 221 S CA -0.716 57.279 58.200 -0.341 0.000 1.099 221 S CB 1.711 64.385 63.200 -0.875 0.000 1.433 221 S HN 1.150 nan 8.310 nan 0.000 0.736 222 L N -0.303 120.708 121.223 -0.354 0.000 2.415 222 L HA 0.948 5.288 4.340 -0.001 0.000 0.256 222 L C -0.764 175.948 176.870 -0.264 0.000 1.010 222 L CA -0.839 53.827 54.840 -0.290 0.000 0.826 222 L CB 2.038 43.761 42.059 -0.561 0.000 1.405 222 L HN 0.891 nan 8.230 nan 0.000 0.410 223 S N 1.421 117.022 115.700 -0.165 0.000 2.593 223 S HA 0.854 5.324 4.470 -0.001 0.000 0.297 223 S C -0.737 173.781 174.600 -0.137 0.000 1.112 223 S CA -0.727 57.409 58.200 -0.106 0.000 1.043 223 S CB 1.627 64.826 63.200 -0.002 0.000 1.054 223 S HN 0.691 nan 8.310 nan 0.000 0.516 224 L N 1.900 123.082 121.223 -0.069 0.000 2.401 224 L HA 0.566 4.905 4.340 -0.001 0.000 0.266 224 L C -1.134 175.822 176.870 0.144 0.000 0.991 224 L CA -0.865 53.951 54.840 -0.040 0.000 0.818 224 L CB 2.000 44.008 42.059 -0.084 0.000 1.321 224 L HN 0.794 nan 8.230 nan 0.000 0.413 225 F N 2.606 122.556 119.950 -0.000 0.000 2.420 225 F HA 0.631 5.157 4.527 -0.001 0.000 0.352 225 F C 0.078 175.996 175.800 0.197 0.000 1.108 225 F CA -0.537 57.516 58.000 0.088 0.000 1.162 225 F CB 1.079 40.085 39.000 0.011 0.000 1.118 225 F HN 0.410 nan 8.300 nan 0.000 0.510 226 A N 6.666 129.375 122.820 -0.185 0.000 2.340 226 A HA 0.627 4.946 4.320 -0.001 0.000 0.297 226 A C -1.396 176.067 177.584 -0.201 0.000 1.195 226 A CA -0.668 51.387 52.037 0.030 0.000 0.769 226 A CB 0.546 19.673 19.000 0.211 0.000 1.163 226 A HN 0.538 nan 8.150 nan 0.000 0.472 227 V N 3.866 123.590 119.914 -0.316 0.000 2.455 227 V HA 0.096 4.216 4.120 -0.001 0.000 0.273 227 V C 0.283 176.404 176.094 0.045 0.000 1.045 227 V CA -0.454 61.678 62.300 -0.281 0.000 0.976 227 V CB 0.746 32.283 31.823 -0.476 0.000 0.993 227 V HN 0.882 nan 8.190 nan 0.000 0.475 228 W N 6.903 128.226 121.300 0.038 0.000 2.304 228 W HA 0.473 5.132 4.660 -0.001 0.000 0.313 228 W C -1.318 175.170 176.519 -0.052 0.000 1.323 228 W CA -0.649 56.691 57.345 -0.009 0.000 1.223 228 W CB 0.773 30.206 29.460 -0.045 0.000 1.237 228 W HN 0.442 nan 8.180 nan 0.000 0.535 229 L N 6.167 126.687 121.223 -1.171 0.000 2.329 229 L HA 0.362 4.701 4.340 -0.001 0.000 0.279 229 L C 0.103 176.469 176.870 -0.839 0.000 1.014 229 L CA -0.782 53.582 54.840 -0.793 0.000 0.814 229 L CB 1.725 43.486 42.059 -0.497 0.000 1.257 229 L HN 0.295 nan 8.230 nan 0.000 0.424 230 E N 3.310 123.326 120.200 -0.307 0.000 2.238 230 E HA 0.380 4.729 4.350 -0.001 0.000 0.267 230 E C -2.513 174.062 176.600 -0.041 0.000 0.887 230 E CA -2.245 54.123 56.400 -0.055 0.000 0.769 230 E CB 2.012 31.868 29.700 0.259 0.000 1.187 230 E HN 0.201 nan 8.360 nan 0.000 0.416 231 P HA -0.108 nan 4.420 nan 0.000 0.256 231 P C 0.415 177.728 177.300 0.022 0.000 1.173 231 P CA 0.396 63.493 63.100 -0.005 0.000 0.768 231 P CB 0.454 32.166 31.700 0.021 0.000 0.758 232 A N 5.365 128.181 122.820 -0.007 0.000 1.859 232 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 232 A C 0.938 178.575 177.584 0.088 0.000 1.242 232 A CA 1.595 53.667 52.037 0.059 0.000 0.661 232 A CB -0.909 18.153 19.000 0.104 0.000 0.842 232 A HN 0.467 nan 8.150 nan 0.000 0.455 233 D N 0.194 120.639 120.400 0.075 0.000 2.225 233 D HA 0.486 5.125 4.640 -0.001 0.000 0.248 233 D C -2.444 173.882 176.300 0.044 0.000 1.096 233 D CA -1.409 52.625 54.000 0.055 0.000 0.863 233 D CB 1.266 42.096 40.800 0.049 0.000 1.156 233 D HN 0.135 nan 8.370 nan 0.000 0.450 234 P HA 0.142 nan 4.420 nan 0.000 0.282 234 P C 0.231 177.547 177.300 0.028 0.000 1.287 234 P CA -0.348 62.775 63.100 0.039 0.000 0.792 234 P CB 0.347 32.073 31.700 0.043 0.000 1.163 235 N N -2.626 116.089 118.700 0.025 0.000 2.586 235 N HA -0.226 4.513 4.740 -0.001 0.000 0.244 235 N C -0.921 174.597 175.510 0.013 0.000 1.215 235 N CA 0.873 53.933 53.050 0.017 0.000 0.796 235 N CB -1.859 36.637 38.487 0.015 0.000 1.185 235 N HN 0.176 nan 8.380 nan 0.000 0.577 236 S N 0.247 115.957 115.700 0.016 0.000 2.485 236 S HA 0.287 4.756 4.470 -0.001 0.000 0.312 236 S C 1.782 176.384 174.600 0.004 0.000 1.102 236 S CA -0.343 57.865 58.200 0.015 0.000 1.066 236 S CB 1.309 64.525 63.200 0.027 0.000 1.102 236 S HN 0.341 nan 8.310 nan 0.000 0.519 237 V N 2.713 122.622 119.914 -0.009 0.000 2.278 237 V HA -0.229 3.890 4.120 -0.001 0.000 0.251 237 V C 2.317 178.379 176.094 -0.054 0.000 1.062 237 V CA 2.119 64.403 62.300 -0.026 0.000 1.038 237 V CB -1.381 30.422 31.823 -0.033 0.000 0.646 237 V HN 0.725 nan 8.190 nan 0.000 0.447 238 S N 0.359 116.012 115.700 -0.078 0.000 2.353 238 S HA -0.245 4.224 4.470 -0.001 0.000 0.222 238 S C 1.744 176.297 174.600 -0.078 0.000 1.035 238 S CA 1.935 60.037 58.200 -0.163 0.000 1.025 238 S CB -0.611 62.471 63.200 -0.198 0.000 0.902 238 S HN 0.678 nan 8.310 nan 0.000 0.440 239 D N 1.156 121.559 120.400 0.005 0.000 2.158 239 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 239 D C 2.129 178.424 176.300 -0.010 0.000 0.995 239 D CA 1.029 55.041 54.000 0.019 0.000 0.846 239 D CB -0.293 40.523 40.800 0.027 0.000 0.941 239 D HN 0.453 nan 8.370 nan 0.000 0.456 240 Q N -0.108 119.684 119.800 -0.013 0.000 2.124 240 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 240 Q C 1.820 177.810 176.000 -0.016 0.000 0.977 240 Q CA 1.117 56.914 55.803 -0.010 0.000 0.850 240 Q CB 0.037 28.775 28.738 -0.001 0.000 0.901 240 Q HN 0.427 nan 8.270 nan 0.000 0.429 241 E N -0.460 119.723 120.200 -0.029 0.000 2.276 241 E HA 0.009 4.358 4.350 -0.001 0.000 0.193 241 E C 1.839 178.431 176.600 -0.012 0.000 0.983 241 E CA 0.438 56.825 56.400 -0.021 0.000 0.861 241 E CB 0.114 29.790 29.700 -0.040 0.000 0.817 241 E HN 0.293 nan 8.360 nan 0.000 0.485 242 A N 1.612 124.423 122.820 -0.015 0.000 1.908 242 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 242 A C 2.360 179.930 177.584 -0.023 0.000 1.181 242 A CA 1.792 53.836 52.037 0.011 0.000 0.627 242 A CB -0.517 18.520 19.000 0.062 0.000 0.818 242 A HN 0.281 nan 8.150 nan 0.000 0.445 243 A N -0.701 122.087 122.820 -0.053 0.000 1.968 243 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 243 A C 2.074 179.583 177.584 -0.126 0.000 1.169 243 A CA 1.639 53.608 52.037 -0.113 0.000 0.638 243 A CB -0.284 18.629 19.000 -0.145 0.000 0.812 243 A HN 0.523 nan 8.150 nan 0.000 0.446 244 K N -0.619 119.741 120.400 -0.067 0.000 2.062 244 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 244 K C 2.338 178.962 176.600 0.040 0.000 1.051 244 K CA 1.336 57.608 56.287 -0.026 0.000 0.941 244 K CB -0.142 32.376 32.500 0.030 0.000 0.719 244 K HN 0.433 nan 8.250 nan 0.000 0.440 245 R N 0.677 121.216 120.500 0.066 0.000 2.096 245 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 245 R C 2.090 178.523 176.300 0.220 0.000 1.127 245 R CA 1.391 57.584 56.100 0.154 0.000 0.968 245 R CB -0.192 30.182 30.300 0.123 0.000 0.861 245 R HN 0.187 nan 8.270 nan 0.000 0.440 246 A N 0.775 123.654 122.820 0.097 0.000 2.019 246 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 246 A C 2.039 179.792 177.584 0.282 0.000 1.164 246 A CA 1.064 53.179 52.037 0.130 0.000 0.644 246 A CB -0.368 18.640 19.000 0.014 0.000 0.805 246 A HN 0.353 nan 8.150 nan 0.000 0.449 247 I N 0.110 120.763 120.570 0.138 0.000 2.163 247 I HA -0.226 3.944 4.170 -0.001 0.000 0.240 247 I C 2.926 179.057 176.117 0.024 0.000 1.081 247 I CA 1.826 63.149 61.300 0.038 0.000 1.353 247 I CB -0.715 37.176 38.000 -0.180 0.000 1.054 247 I HN 0.521 nan 8.210 nan 0.000 0.407 248 T N -0.811 113.829 114.554 0.144 0.000 2.803 248 T HA -0.214 4.136 4.350 -0.001 0.000 0.269 248 T C 1.767 176.561 174.700 0.156 0.000 1.052 248 T CA 1.275 63.474 62.100 0.166 0.000 1.136 248 T CB -0.790 68.177 68.868 0.165 0.000 0.864 248 T HN 0.146 nan 8.240 nan 0.000 0.467 249 F N 2.523 122.530 119.950 0.096 0.000 2.146 249 F HA 0.033 4.559 4.527 -0.001 0.000 0.298 249 F C 2.511 178.428 175.800 0.195 0.000 1.096 249 F CA 1.633 59.712 58.000 0.132 0.000 1.275 249 F CB -0.336 38.745 39.000 0.137 0.000 1.008 249 F HN 0.575 nan 8.300 nan 0.000 0.480 250 H N -2.992 116.267 119.070 0.315 0.000 2.553 250 H HA 0.150 4.706 4.556 -0.001 0.000 0.276 250 H C 1.561 177.060 175.328 0.285 0.000 0.979 250 H CA 1.084 57.293 56.048 0.268 0.000 1.268 250 H CB -0.252 29.611 29.762 0.170 0.000 1.450 250 H HN 0.226 nan 8.280 nan 0.000 0.527 251 L N 0.355 121.367 121.223 -0.351 0.000 2.435 251 L HA 0.204 4.543 4.340 -0.001 0.000 0.195 251 L C 1.080 178.077 176.870 0.212 0.000 1.072 251 L CA 1.129 55.910 54.840 -0.097 0.000 0.833 251 L CB 0.087 42.011 42.059 -0.225 0.000 1.081 251 L HN 0.124 nan 8.230 nan 0.000 0.485 252 D N 0.186 120.717 120.400 0.218 0.000 2.269 252 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 252 D C 2.162 178.620 176.300 0.264 0.000 0.963 252 D CA 0.441 54.630 54.000 0.316 0.000 0.864 252 D CB -0.104 40.880 40.800 0.306 0.000 0.936 252 D HN 0.187 nan 8.370 nan 0.000 0.505 253 L N -0.113 121.224 121.223 0.191 0.000 2.270 253 L HA -0.177 4.162 4.340 -0.001 0.000 0.217 253 L C 1.165 178.082 176.870 0.079 0.000 1.107 253 L CA 1.604 56.493 54.840 0.082 0.000 0.772 253 L CB -0.727 41.316 42.059 -0.027 0.000 0.902 253 L HN -0.025 nan 8.230 nan 0.000 0.439 254 F N -2.157 117.907 119.950 0.190 0.000 2.667 254 F HA 0.238 4.764 4.527 -0.001 0.000 0.288 254 F C 2.147 178.012 175.800 0.108 0.000 1.086 254 F CA 0.525 58.611 58.000 0.144 0.000 1.297 254 F CB -0.271 38.764 39.000 0.058 0.000 1.059 254 F HN -0.001 nan 8.300 nan 0.000 0.624 255 A N -0.057 122.971 122.820 0.348 0.000 1.956 255 A HA -0.002 4.317 4.320 -0.001 0.000 0.212 255 A C 2.069 179.909 177.584 0.426 0.000 1.188 255 A CA 0.806 53.037 52.037 0.322 0.000 0.675 255 A CB -0.370 18.691 19.000 0.102 0.000 0.845 255 A HN 0.191 nan 8.150 nan 0.000 0.455 256 K N 0.251 120.905 120.400 0.423 0.000 2.001 256 K HA -0.158 4.162 4.320 -0.001 0.000 0.214 256 K C -0.988 175.724 176.600 0.187 0.000 1.050 256 K CA 2.121 58.619 56.287 0.351 0.000 0.934 256 K CB -0.906 31.740 32.500 0.244 0.000 0.718 256 K HN 0.294 nan 8.250 nan 0.000 0.443 257 P HA -0.128 nan 4.420 nan 0.000 0.216 257 P C 1.272 178.471 177.300 -0.169 0.000 1.153 257 P CA 1.395 64.419 63.100 -0.127 0.000 0.848 257 P CB 0.025 31.561 31.700 -0.273 0.000 0.787 258 I N -2.655 117.837 120.570 -0.131 0.000 2.233 258 I HA -0.173 3.997 4.170 -0.001 0.000 0.243 258 I C 1.843 177.700 176.117 -0.433 0.000 1.093 258 I CA 1.459 62.566 61.300 -0.321 0.000 1.380 258 I CB -0.444 37.320 38.000 -0.394 0.000 1.067 258 I HN -0.162 nan 8.210 nan 0.000 0.413 259 F N 0.460 120.337 119.950 -0.120 0.000 2.619 259 F HA 0.289 4.815 4.527 -0.001 0.000 0.293 259 F C 0.792 176.616 175.800 0.040 0.000 1.119 259 F CA 0.487 58.459 58.000 -0.047 0.000 1.445 259 F CB 0.273 39.281 39.000 0.014 0.000 1.119 259 F HN -0.180 nan 8.300 nan 0.000 0.573 260 I N 0.231 120.922 120.570 0.201 0.000 2.656 260 I HA 0.155 4.325 4.170 -0.001 0.000 0.292 260 I C 0.019 176.154 176.117 0.029 0.000 1.144 260 I CA -0.725 60.649 61.300 0.124 0.000 1.038 260 I CB 1.965 40.064 38.000 0.165 0.000 1.244 260 I HN -0.004 nan 8.210 nan 0.000 0.420 261 D N 4.243 124.638 120.400 -0.008 0.000 2.889 261 D HA -0.297 4.343 4.640 -0.001 0.000 0.201 261 D C 1.073 177.324 176.300 -0.082 0.000 1.093 261 D CA 1.973 55.954 54.000 -0.032 0.000 1.006 261 D CB -1.192 39.604 40.800 -0.007 0.000 1.104 261 D HN 1.414 nan 8.370 nan 0.000 0.397 262 G N 0.221 108.942 108.800 -0.131 0.000 2.155 262 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 262 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 262 G C -0.197 174.481 174.900 -0.370 0.000 0.983 262 G CA 0.905 45.844 45.100 -0.268 0.000 0.676 262 G HN 0.905 nan 8.290 nan 0.000 0.528 263 D N -1.400 118.889 120.400 -0.185 0.000 2.601 263 D HA 0.552 5.191 4.640 -0.001 0.000 0.230 263 D C 0.312 176.640 176.300 0.047 0.000 1.106 263 D CA -0.828 53.125 54.000 -0.078 0.000 0.873 263 D CB 0.675 41.491 40.800 0.026 0.000 1.515 263 D HN -0.018 nan 8.370 nan 0.000 0.468 264 Y N 1.019 121.456 120.300 0.228 0.000 2.757 264 Y HA 0.134 4.684 4.550 -0.001 0.000 0.344 264 Y C -1.496 174.415 175.900 0.018 0.000 1.263 264 Y CA -1.040 57.113 58.100 0.089 0.000 1.493 264 Y CB -0.527 37.929 38.460 -0.007 0.000 1.342 264 Y HN 0.190 nan 8.280 nan 0.000 0.627 265 P HA -0.021 nan 4.420 nan 0.000 0.267 265 P C 0.366 177.682 177.300 0.028 0.000 1.200 265 P CA 0.135 63.279 63.100 0.073 0.000 0.772 265 P CB 0.765 32.491 31.700 0.043 0.000 0.855 266 E N 2.069 122.286 120.200 0.030 0.000 2.072 266 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 266 E C 1.634 178.233 176.600 -0.002 0.000 0.985 266 E CA 1.281 57.690 56.400 0.015 0.000 0.801 266 E CB -1.031 28.681 29.700 0.020 0.000 0.750 266 E HN 0.138 nan 8.360 nan 0.000 0.452 267 V N -0.085 119.837 119.914 0.014 0.000 2.317 267 V HA -0.322 3.798 4.120 -0.001 0.000 0.251 267 V C 2.353 178.450 176.094 0.003 0.000 1.065 267 V CA 1.841 64.165 62.300 0.041 0.000 1.049 267 V CB -0.870 31.014 31.823 0.102 0.000 0.651 267 V HN 0.154 nan 8.190 nan 0.000 0.450 268 V N -0.450 119.376 119.914 -0.147 0.000 2.270 268 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 268 V C 2.466 178.376 176.094 -0.307 0.000 1.043 268 V CA 2.207 64.245 62.300 -0.437 0.000 1.014 268 V CB -0.710 30.722 31.823 -0.652 0.000 0.645 268 V HN 0.490 nan 8.190 nan 0.000 0.447 269 K N 0.929 121.204 120.400 -0.208 0.000 2.063 269 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 269 K C 2.403 178.939 176.600 -0.107 0.000 1.048 269 K CA 1.933 58.125 56.287 -0.158 0.000 0.928 269 K CB -0.360 32.102 32.500 -0.063 0.000 0.713 269 K HN 0.654 nan 8.250 nan 0.000 0.442 270 S N 0.390 116.057 115.700 -0.054 0.000 2.371 270 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 270 S C 2.150 176.748 174.600 -0.004 0.000 1.029 270 S CA 0.818 59.006 58.200 -0.021 0.000 0.978 270 S CB -0.192 63.009 63.200 0.002 0.000 0.833 270 S HN 0.171 nan 8.310 nan 0.000 0.466 271 Q N 1.220 121.037 119.800 0.028 0.000 2.079 271 Q HA 0.162 4.501 4.340 -0.001 0.000 0.200 271 Q C 1.937 177.966 176.000 0.049 0.000 0.974 271 Q CA 1.570 57.422 55.803 0.083 0.000 0.840 271 Q CB -0.476 28.392 28.738 0.217 0.000 0.898 271 Q HN 0.698 nan 8.270 nan 0.000 0.430 272 I N -0.245 120.314 120.570 -0.019 0.000 2.286 272 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 272 I C 2.170 178.226 176.117 -0.101 0.000 1.104 272 I CA 0.835 62.078 61.300 -0.094 0.000 1.397 272 I CB -0.413 37.395 38.000 -0.320 0.000 1.072 272 I HN 0.244 nan 8.210 nan 0.000 0.417 273 A N 0.113 122.870 122.820 -0.105 0.000 1.851 273 A HA -0.295 4.025 4.320 -0.001 0.000 0.216 273 A C 2.494 180.061 177.584 -0.028 0.000 1.195 273 A CA 2.476 54.468 52.037 -0.074 0.000 0.622 273 A CB -1.150 17.810 19.000 -0.066 0.000 0.831 273 A HN 0.426 nan 8.150 nan 0.000 0.444 274 S N -0.911 114.781 115.700 -0.013 0.000 2.359 274 S HA -0.255 4.214 4.470 -0.001 0.000 0.222 274 S C 2.096 176.708 174.600 0.019 0.000 1.038 274 S CA 2.214 60.419 58.200 0.008 0.000 1.051 274 S CB -0.420 62.789 63.200 0.016 0.000 0.944 274 S HN 0.469 nan 8.310 nan 0.000 0.433 275 M N 0.902 120.515 119.600 0.022 0.000 2.374 275 M HA 0.030 4.510 4.480 -0.001 0.000 0.264 275 M C 2.153 178.484 176.300 0.052 0.000 1.067 275 M CA 0.951 56.273 55.300 0.036 0.000 1.103 275 M CB -0.115 32.508 32.600 0.039 0.000 1.402 275 M HN 0.304 nan 8.290 nan 0.000 0.444 276 S N -0.361 115.356 115.700 0.028 0.000 2.453 276 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 276 S C 1.686 176.372 174.600 0.143 0.000 1.005 276 S CA 0.808 59.046 58.200 0.064 0.000 0.949 276 S CB -0.134 63.039 63.200 -0.044 0.000 0.774 276 S HN 0.505 nan 8.310 nan 0.000 0.510 277 Q N 1.678 121.525 119.800 0.079 0.000 2.084 277 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 277 Q C 1.567 177.609 176.000 0.070 0.000 0.978 277 Q CA 1.375 57.218 55.803 0.068 0.000 0.844 277 Q CB -0.067 28.694 28.738 0.038 0.000 0.898 277 Q HN 0.406 nan 8.270 nan 0.000 0.426 278 K N -0.274 120.168 120.400 0.069 0.000 2.048 278 K HA -0.431 3.888 4.320 -0.001 0.000 0.127 278 K C 1.251 177.892 176.600 0.069 0.000 0.879 278 K CA 2.530 58.866 56.287 0.082 0.000 0.565 278 K CB -0.995 31.585 32.500 0.134 0.000 0.585 278 K HN 0.302 nan 8.250 nan 0.000 0.923 279 Q N 0.512 120.370 119.800 0.097 0.000 2.360 279 Q HA 0.206 4.546 4.340 -0.001 0.000 0.202 279 Q C 0.027 175.989 176.000 -0.063 0.000 0.915 279 Q CA 1.098 56.907 55.803 0.009 0.000 0.943 279 Q CB 0.341 29.070 28.738 -0.014 0.000 1.064 279 Q HN 0.764 nan 8.270 nan 0.000 0.511 280 G N 0.568 109.370 108.800 0.004 0.000 2.452 280 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.275 280 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.275 280 G C -0.847 174.001 174.900 -0.088 0.000 1.131 280 G CA -0.292 44.794 45.100 -0.022 0.000 1.031 280 G HN 0.278 nan 8.290 nan 0.000 0.511 281 Y N 0.081 120.380 120.300 -0.001 0.000 2.359 281 Y HA 0.347 4.897 4.550 -0.001 0.000 0.330 281 Y C -0.001 175.893 175.900 -0.011 0.000 1.143 281 Y CA -1.120 56.977 58.100 -0.005 0.000 1.318 281 Y CB 1.097 39.554 38.460 -0.004 0.000 1.234 281 Y HN 0.167 nan 8.280 nan 0.000 0.522 282 P HA -0.054 nan 4.420 nan 0.000 0.233 282 P C -0.278 177.059 177.300 0.062 0.000 1.167 282 P CA 0.771 63.910 63.100 0.066 0.000 0.770 282 P CB 0.447 32.172 31.700 0.041 0.000 0.837 283 S N -2.246 113.504 115.700 0.085 0.000 2.618 283 S HA 0.437 4.906 4.470 -0.001 0.000 0.277 283 S C -0.260 174.335 174.600 -0.009 0.000 1.138 283 S CA -0.657 57.557 58.200 0.023 0.000 0.844 283 S CB 1.511 64.707 63.200 -0.007 0.000 1.127 283 S HN -0.016 nan 8.310 nan 0.000 0.474 284 S N -0.143 115.519 115.700 -0.064 0.000 2.549 284 S HA 0.125 4.594 4.470 -0.001 0.000 0.278 284 S C 1.086 175.566 174.600 -0.201 0.000 1.344 284 S CA -0.094 58.025 58.200 -0.135 0.000 1.025 284 S CB 0.092 63.199 63.200 -0.155 0.000 0.851 284 S HN 0.730 nan 8.310 nan 0.000 0.530 285 R N 1.610 121.944 120.500 -0.277 0.000 2.300 285 R HA 0.286 4.625 4.340 -0.001 0.000 0.199 285 R C 0.155 176.276 176.300 -0.299 0.000 0.920 285 R CA -0.098 55.838 56.100 -0.273 0.000 1.046 285 R CB 0.041 30.176 30.300 -0.274 0.000 0.984 285 R HN 0.482 nan 8.270 nan 0.000 0.493 286 L N 3.812 124.750 121.223 -0.474 0.000 2.325 286 L HA 0.259 4.599 4.340 -0.001 0.000 0.284 286 L C -2.259 174.335 176.870 -0.459 0.000 1.089 286 L CA -1.883 52.586 54.840 -0.619 0.000 0.836 286 L CB 0.891 42.530 42.059 -0.701 0.000 1.184 286 L HN -0.144 nan 8.230 nan 0.000 0.444 287 P HA 0.109 nan 4.420 nan 0.000 0.273 287 P C -0.941 176.011 177.300 -0.580 0.000 1.250 287 P CA -0.309 62.421 63.100 -0.617 0.000 0.793 287 P CB 0.633 31.742 31.700 -0.985 0.000 1.011 288 E N 0.272 120.262 120.200 -0.350 0.000 2.191 288 E HA 0.300 4.649 4.350 -0.001 0.000 0.278 288 E C -0.579 175.999 176.600 -0.037 0.000 0.972 288 E CA -0.493 55.816 56.400 -0.153 0.000 0.804 288 E CB 0.841 30.512 29.700 -0.048 0.000 1.110 288 E HN 0.350 nan 8.360 nan 0.000 0.394 289 F N 1.430 121.461 119.950 0.134 0.000 2.412 289 F HA 0.077 4.604 4.527 -0.001 0.000 0.348 289 F C 1.585 177.389 175.800 0.007 0.000 1.102 289 F CA -0.549 57.474 58.000 0.039 0.000 1.196 289 F CB 0.993 39.924 39.000 -0.114 0.000 1.144 289 F HN 0.335 nan 8.300 nan 0.000 0.541 290 T N -0.801 113.876 114.554 0.205 0.000 2.788 290 T HA 0.114 4.464 4.350 -0.001 0.000 0.287 290 T C 1.055 175.797 174.700 0.070 0.000 1.007 290 T CA -0.857 61.304 62.100 0.102 0.000 1.005 290 T CB 1.059 69.968 68.868 0.068 0.000 1.012 290 T HN 0.529 nan 8.240 nan 0.000 0.530 291 E N 1.048 121.270 120.200 0.037 0.000 2.072 291 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 291 E C 2.077 178.672 176.600 -0.008 0.000 0.985 291 E CA 1.715 58.122 56.400 0.012 0.000 0.801 291 E CB -0.441 29.264 29.700 0.008 0.000 0.750 291 E HN 0.938 nan 8.360 nan 0.000 0.452 292 E N 1.414 121.611 120.200 -0.006 0.000 2.049 292 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 292 E C 2.082 178.658 176.600 -0.040 0.000 1.007 292 E CA 1.451 57.838 56.400 -0.021 0.000 0.809 292 E CB -0.399 29.293 29.700 -0.013 0.000 0.749 292 E HN 0.293 nan 8.360 nan 0.000 0.450 293 E N 1.153 121.337 120.200 -0.027 0.000 2.058 293 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 293 E C 2.028 178.532 176.600 -0.162 0.000 0.997 293 E CA 1.443 57.805 56.400 -0.064 0.000 0.801 293 E CB -0.029 29.683 29.700 0.020 0.000 0.746 293 E HN 0.210 nan 8.360 nan 0.000 0.450 294 K N 0.651 120.959 120.400 -0.154 0.000 2.113 294 K HA -0.205 4.114 4.320 -0.001 0.000 0.208 294 K C 2.060 178.566 176.600 -0.157 0.000 1.047 294 K CA 1.362 57.523 56.287 -0.210 0.000 0.928 294 K CB -0.073 32.352 32.500 -0.126 0.000 0.716 294 K HN -0.006 nan 8.250 nan 0.000 0.446 295 K N 0.424 120.765 120.400 -0.099 0.000 2.057 295 K HA -0.047 4.273 4.320 -0.001 0.000 0.206 295 K C 2.142 178.707 176.600 -0.058 0.000 1.050 295 K CA 1.472 57.717 56.287 -0.069 0.000 0.935 295 K CB -0.021 32.450 32.500 -0.049 0.000 0.715 295 K HN 0.129 nan 8.250 nan 0.000 0.439 296 M N 0.161 119.710 119.600 -0.084 0.000 2.086 296 M HA -0.133 4.346 4.480 -0.001 0.000 0.261 296 M C 2.075 178.414 176.300 0.065 0.000 1.067 296 M CA 1.667 56.929 55.300 -0.063 0.000 1.116 296 M CB -0.475 32.045 32.600 -0.134 0.000 1.348 296 M HN 0.060 nan 8.290 nan 0.000 0.407 297 I N 0.433 120.925 120.570 -0.130 0.000 2.439 297 I HA -0.140 4.029 4.170 -0.001 0.000 0.251 297 I C 1.137 177.088 176.117 -0.276 0.000 1.139 297 I CA 0.525 61.688 61.300 -0.229 0.000 1.438 297 I CB -0.391 37.340 38.000 -0.448 0.000 1.085 297 I HN 0.245 nan 8.210 nan 0.000 0.427 298 K N 1.566 121.825 120.400 -0.235 0.000 2.270 298 K HA 0.374 4.694 4.320 -0.001 0.000 0.276 298 K C 0.831 177.242 176.600 -0.314 0.000 1.023 298 K CA 0.293 56.435 56.287 -0.241 0.000 0.955 298 K CB 0.812 33.217 32.500 -0.157 0.000 0.975 298 K HN 0.182 nan 8.250 nan 0.000 0.471 299 G N 1.849 110.432 108.800 -0.361 0.000 2.246 299 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.273 299 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.273 299 G C 0.223 174.582 174.900 -0.902 0.000 1.055 299 G CA 0.486 45.322 45.100 -0.439 0.000 0.851 299 G HN 0.707 nan 8.290 nan 0.000 0.500 300 T N -0.212 113.695 114.554 -1.079 0.000 3.260 300 T HA 0.666 5.015 4.350 -0.001 0.000 0.254 300 T C 0.499 174.205 174.700 -1.656 0.000 0.951 300 T CA 1.078 62.127 62.100 -1.751 0.000 0.918 300 T CB -0.403 67.892 68.868 -0.956 0.000 1.098 300 T HN 1.595 nan 8.240 nan 0.000 0.563 301 A N 0.081 122.128 122.820 -1.288 0.000 2.488 301 A HA 0.582 4.901 4.320 -0.001 0.000 0.295 301 A C -0.096 177.303 177.584 -0.310 0.000 1.045 301 A CA -0.611 50.953 52.037 -0.789 0.000 0.703 301 A CB 1.195 19.375 19.000 -1.366 0.000 1.271 301 A HN 0.191 nan 8.150 nan 0.000 0.400 302 D N 0.339 120.686 120.400 -0.088 0.000 2.346 302 D HA 0.293 4.933 4.640 -0.001 0.000 0.206 302 D C -0.095 176.331 176.300 0.210 0.000 1.001 302 D CA 1.722 55.806 54.000 0.142 0.000 0.871 302 D CB 0.078 41.051 40.800 0.288 0.000 0.943 302 D HN 0.540 nan 8.370 nan 0.000 0.518 303 F N -2.635 117.347 119.950 0.054 0.000 2.719 303 F HA 0.426 4.953 4.527 -0.001 0.000 0.309 303 F C -1.378 174.506 175.800 0.141 0.000 1.138 303 F CA -1.802 56.214 58.000 0.027 0.000 0.943 303 F CB 0.692 39.512 39.000 -0.300 0.000 1.304 303 F HN -0.314 nan 8.300 nan 0.000 0.445 304 F N 2.070 122.105 119.950 0.142 0.000 2.411 304 F HA 0.745 5.271 4.527 -0.001 0.000 0.350 304 F C -0.148 175.681 175.800 0.049 0.000 1.114 304 F CA -0.426 57.531 58.000 -0.072 0.000 1.135 304 F CB 1.091 39.853 39.000 -0.397 0.000 1.120 304 F HN 0.845 nan 8.300 nan 0.000 0.495 305 A N 6.663 129.504 122.820 0.035 0.000 2.340 305 A HA 0.650 4.969 4.320 -0.001 0.000 0.297 305 A C -1.248 176.424 177.584 0.146 0.000 1.195 305 A CA -0.604 51.542 52.037 0.183 0.000 0.769 305 A CB 0.413 19.521 19.000 0.180 0.000 1.163 305 A HN 0.661 nan 8.150 nan 0.000 0.472 306 V N 0.536 120.613 119.914 0.272 0.000 2.834 306 V HA 0.678 4.797 4.120 -0.001 0.000 0.313 306 V C -0.322 175.878 176.094 0.178 0.000 1.060 306 V CA -0.778 61.666 62.300 0.240 0.000 0.989 306 V CB 1.417 33.395 31.823 0.259 0.000 1.041 306 V HN 0.782 nan 8.190 nan 0.000 0.459 307 Q N 1.895 121.797 119.800 0.170 0.000 2.347 307 Q HA 0.421 4.761 4.340 -0.001 0.000 0.265 307 Q C -1.784 174.266 176.000 0.084 0.000 1.024 307 Q CA -0.329 55.558 55.803 0.139 0.000 0.731 307 Q CB 2.461 31.344 28.738 0.243 0.000 1.245 307 Q HN 0.882 nan 8.270 nan 0.000 0.472 308 Y N 1.379 121.557 120.300 -0.204 0.000 2.420 308 Y HA 0.296 4.846 4.550 -0.001 0.000 0.334 308 Y C -0.606 175.010 175.900 -0.473 0.000 1.094 308 Y CA -0.121 57.828 58.100 -0.251 0.000 1.126 308 Y CB 0.892 39.249 38.460 -0.170 0.000 1.217 308 Y HN 0.578 nan 8.280 nan 0.000 0.462 309 Y N 0.897 120.478 120.300 -1.198 0.000 2.498 309 Y HA 0.276 4.825 4.550 -0.001 0.000 0.278 309 Y C -0.030 175.226 175.900 -1.074 0.000 1.148 309 Y CA 0.068 57.662 58.100 -0.844 0.000 1.126 309 Y CB 1.131 39.506 38.460 -0.142 0.000 1.320 309 Y HN 0.544 nan 8.280 nan 0.000 0.538 310 T N -0.955 112.916 114.554 -1.138 0.000 2.802 310 T HA 0.467 4.817 4.350 -0.001 0.000 0.311 310 T C -0.708 173.823 174.700 -0.282 0.000 1.405 310 T CA -0.781 61.019 62.100 -0.500 0.000 1.016 310 T CB 2.323 71.130 68.868 -0.102 0.000 1.352 310 T HN -0.261 nan 8.240 nan 0.000 0.498 311 T N 1.648 116.064 114.554 -0.229 0.000 2.942 311 T HA 0.832 5.181 4.350 -0.001 0.000 0.289 311 T C -0.700 173.913 174.700 -0.145 0.000 1.044 311 T CA -0.967 61.030 62.100 -0.172 0.000 1.023 311 T CB 1.135 69.789 68.868 -0.356 0.000 1.123 311 T HN 0.308 nan 8.240 nan 0.000 0.512 312 R N 0.668 121.133 120.500 -0.058 0.000 2.739 312 R HA 0.524 4.863 4.340 -0.001 0.000 0.271 312 R C -1.308 175.033 176.300 0.068 0.000 1.010 312 R CA -0.825 55.300 56.100 0.042 0.000 0.897 312 R CB 1.299 31.506 30.300 -0.154 0.000 1.236 312 R HN 0.517 nan 8.270 nan 0.000 0.466 313 L N 2.165 123.424 121.223 0.060 0.000 2.334 313 L HA 0.562 4.901 4.340 -0.001 0.000 0.277 313 L C 0.016 176.660 176.870 -0.378 0.000 1.075 313 L CA -0.665 54.113 54.840 -0.102 0.000 0.804 313 L CB 1.039 43.071 42.059 -0.045 0.000 1.174 313 L HN 0.414 nan 8.230 nan 0.000 0.438 314 I N 3.304 123.685 120.570 -0.315 0.000 2.498 314 I HA 0.285 4.454 4.170 -0.001 0.000 0.290 314 I C -0.443 175.520 176.117 -0.256 0.000 1.032 314 I CA -0.444 60.662 61.300 -0.324 0.000 1.073 314 I CB 2.027 39.922 38.000 -0.175 0.000 1.251 314 I HN 0.574 nan 8.210 nan 0.000 0.426 315 K N 5.789 126.036 120.400 -0.256 0.000 2.221 315 K HA 0.390 4.709 4.320 -0.001 0.000 0.243 315 K C -0.980 175.621 176.600 0.003 0.000 0.968 315 K CA -0.679 55.569 56.287 -0.064 0.000 0.846 315 K CB 1.652 34.167 32.500 0.026 0.000 1.141 315 K HN 0.381 nan 8.250 nan 0.000 0.434 316 Y N 1.336 121.599 120.300 -0.062 0.000 2.578 316 Y HA 0.001 4.551 4.550 -0.001 0.000 0.339 316 Y C -0.535 175.334 175.900 -0.053 0.000 1.231 316 Y CA 0.581 58.647 58.100 -0.058 0.000 1.461 316 Y CB 0.746 39.183 38.460 -0.038 0.000 1.323 316 Y HN 0.753 nan 8.280 nan 0.000 0.590 317 Q N 5.131 124.489 119.800 -0.736 0.000 3.025 317 Q HA 0.128 4.467 4.340 -0.001 0.000 0.216 317 Q C -1.311 174.219 176.000 -0.784 0.000 0.828 317 Q CA -0.407 54.997 55.803 -0.665 0.000 0.806 317 Q CB 0.648 29.195 28.738 -0.319 0.000 1.423 317 Q HN 0.884 nan 8.270 nan 0.000 0.455 318 E N 2.089 121.625 120.200 -1.106 0.000 2.765 318 E HA -0.165 4.184 4.350 -0.001 0.000 0.256 318 E C -0.031 176.417 176.600 -0.253 0.000 0.935 318 E CA 0.535 56.621 56.400 -0.524 0.000 0.954 318 E CB 0.418 29.959 29.700 -0.263 0.000 0.908 318 E HN 0.547 nan 8.360 nan 0.000 0.500 319 N N 4.408 123.025 118.700 -0.139 0.000 3.115 319 N HA -0.043 4.696 4.740 -0.001 0.000 0.305 319 N C -0.716 174.762 175.510 -0.053 0.000 1.305 319 N CA -0.236 52.760 53.050 -0.089 0.000 1.154 319 N CB 0.034 38.487 38.487 -0.057 0.000 1.454 319 N HN 0.312 nan 8.380 nan 0.000 0.551 320 K N 1.792 122.154 120.400 -0.064 0.000 2.404 320 K HA -0.137 4.182 4.320 -0.001 0.000 0.271 320 K C -0.235 176.347 176.600 -0.030 0.000 1.130 320 K CA 0.677 56.941 56.287 -0.038 0.000 1.181 320 K CB 0.147 32.619 32.500 -0.047 0.000 0.840 320 K HN 0.252 nan 8.250 nan 0.000 0.483 321 K N 0.839 121.231 120.400 -0.015 0.000 6.451 321 K HA -0.139 4.181 4.320 -0.001 0.000 0.695 321 K C 0.081 176.676 176.600 -0.007 0.000 1.739 321 K CA 0.523 56.804 56.287 -0.009 0.000 1.661 321 K CB -0.800 31.693 32.500 -0.012 0.000 1.886 321 K HN 0.889 nan 8.250 nan 0.000 0.334 322 G N 2.796 111.599 108.800 0.005 0.000 2.391 322 G HA2 0.199 4.158 3.960 -0.001 0.000 0.234 322 G HA3 0.199 4.158 3.960 -0.001 0.000 0.234 322 G C -0.406 174.505 174.900 0.019 0.000 1.284 322 G CA 0.065 45.174 45.100 0.015 0.000 0.873 322 G HN 0.562 nan 8.290 nan 0.000 0.549 323 E N 0.978 121.189 120.200 0.018 0.000 2.366 323 E HA 0.259 4.609 4.350 -0.001 0.000 0.278 323 E C -0.669 175.955 176.600 0.040 0.000 0.923 323 E CA -0.901 55.513 56.400 0.023 0.000 0.761 323 E CB 1.750 31.445 29.700 -0.007 0.000 1.231 323 E HN 0.386 nan 8.360 nan 0.000 0.443 324 L N 4.567 125.834 121.223 0.073 0.000 2.565 324 L HA 0.142 4.481 4.340 -0.001 0.000 0.275 324 L C 1.252 178.170 176.870 0.079 0.000 1.137 324 L CA 1.287 56.195 54.840 0.112 0.000 0.915 324 L CB -0.421 41.742 42.059 0.173 0.000 1.232 324 L HN 1.032 nan 8.230 nan 0.000 0.473 325 G N 4.428 113.270 108.800 0.069 0.000 4.297 325 G HA2 -0.455 3.504 3.960 -0.001 0.000 0.359 325 G HA3 -0.455 3.504 3.960 -0.001 0.000 0.359 325 G C 0.886 175.781 174.900 -0.008 0.000 1.454 325 G CA 0.669 45.810 45.100 0.070 0.000 1.272 325 G HN 0.766 nan 8.290 nan 0.000 0.797 326 I N 1.411 121.939 120.570 -0.070 0.000 3.688 326 I HA -0.405 3.764 4.170 -0.001 0.000 0.313 326 I C 1.682 177.714 176.117 -0.142 0.000 0.949 326 I CA 1.480 62.642 61.300 -0.230 0.000 1.753 326 I CB -1.274 36.466 38.000 -0.433 0.000 1.239 326 I HN 0.928 nan 8.210 nan 0.000 0.530 327 L N -3.780 117.418 121.223 -0.042 0.000 5.385 327 L HA -0.461 3.879 4.340 -0.001 0.000 0.450 327 L C 1.846 178.662 176.870 -0.090 0.000 0.995 327 L CA 1.913 56.795 54.840 0.070 0.000 1.055 327 L CB -1.588 40.533 42.059 0.103 0.000 1.558 327 L HN 0.407 nan 8.230 nan 0.000 0.723 328 Q N 0.617 120.336 119.800 -0.134 0.000 2.119 328 Q HA -0.139 4.200 4.340 -0.001 0.000 0.201 328 Q C 1.313 177.190 176.000 -0.206 0.000 0.972 328 Q CA 2.079 57.771 55.803 -0.185 0.000 0.847 328 Q CB -0.056 28.558 28.738 -0.206 0.000 0.903 328 Q HN 0.685 nan 8.270 nan 0.000 0.433 329 D N -0.318 119.989 120.400 -0.154 0.000 2.379 329 D HA -0.031 4.608 4.640 -0.001 0.000 0.243 329 D C 0.246 176.476 176.300 -0.116 0.000 1.088 329 D CA 0.687 54.615 54.000 -0.119 0.000 0.925 329 D CB -0.121 40.639 40.800 -0.066 0.000 0.888 329 D HN 0.301 nan 8.370 nan 0.000 0.529 330 A N 0.640 123.317 122.820 -0.239 0.000 2.236 330 A HA 0.011 4.330 4.320 -0.001 0.000 0.214 330 A C 0.390 177.814 177.584 -0.267 0.000 1.287 330 A CA -0.039 51.770 52.037 -0.380 0.000 0.909 330 A CB -0.790 17.468 19.000 -1.235 0.000 0.839 330 A HN 0.263 nan 8.150 nan 0.000 0.486 331 E N -1.705 118.386 120.200 -0.181 0.000 2.442 331 E HA -0.215 4.134 4.350 -0.001 0.000 0.256 331 E C -0.217 176.300 176.600 -0.138 0.000 1.095 331 E CA 0.781 57.094 56.400 -0.145 0.000 0.747 331 E CB -2.139 27.554 29.700 -0.012 0.000 1.310 331 E HN 0.944 nan 8.360 nan 0.000 0.396 332 I N -3.283 117.181 120.570 -0.177 0.000 3.002 332 I HA 0.709 4.878 4.170 -0.001 0.000 0.310 332 I C -0.375 175.627 176.117 -0.191 0.000 1.087 332 I CA -0.849 60.361 61.300 -0.150 0.000 1.017 332 I CB 2.239 40.165 38.000 -0.123 0.000 1.226 332 I HN -0.019 nan 8.210 nan 0.000 0.443 333 E N 2.453 122.536 120.200 -0.195 0.000 2.308 333 E HA 0.524 4.873 4.350 -0.001 0.000 0.275 333 E C -1.995 174.423 176.600 -0.303 0.000 0.890 333 E CA -0.713 55.523 56.400 -0.272 0.000 0.754 333 E CB 2.505 32.096 29.700 -0.181 0.000 1.207 333 E HN 0.580 nan 8.360 nan 0.000 0.426 334 F N 2.116 121.918 119.950 -0.247 0.000 2.546 334 F HA 0.846 5.373 4.527 -0.001 0.000 0.320 334 F C -1.151 174.510 175.800 -0.231 0.000 1.076 334 F CA -1.132 56.646 58.000 -0.370 0.000 0.928 334 F CB 0.796 39.646 39.000 -0.249 0.000 1.189 334 F HN 0.320 nan 8.300 nan 0.000 0.465 335 F N -0.883 119.200 119.950 0.222 0.000 2.773 335 F HA 0.866 5.393 4.527 -0.001 0.000 0.314 335 F C -3.424 172.384 175.800 0.014 0.000 1.160 335 F CA -2.990 55.066 58.000 0.095 0.000 0.920 335 F CB 0.608 39.601 39.000 -0.012 0.000 1.323 335 F HN 0.311 nan 8.300 nan 0.000 0.457 336 P HA 0.187 nan 4.420 nan 0.000 0.284 336 P C -1.079 176.146 177.300 -0.125 0.000 1.258 336 P CA -0.060 63.072 63.100 0.053 0.000 0.824 336 P CB 1.076 32.590 31.700 -0.309 0.000 1.038 337 D N 2.789 122.694 120.400 -0.824 0.000 2.389 337 D HA 0.036 4.676 4.640 -0.001 0.000 0.247 337 D C -1.557 174.360 176.300 -0.637 0.000 1.128 337 D CA -1.821 51.667 54.000 -0.853 0.000 0.884 337 D CB 0.666 40.726 40.800 -1.233 0.000 1.194 337 D HN 0.167 nan 8.370 nan 0.000 0.441 338 P HA -0.017 nan 4.420 nan 0.000 0.241 338 P C 0.238 177.508 177.300 -0.050 0.000 1.191 338 P CA 0.292 63.314 63.100 -0.129 0.000 0.771 338 P CB -0.007 31.629 31.700 -0.106 0.000 0.929 339 S N -1.517 114.113 115.700 -0.116 0.000 2.738 339 S HA 0.250 4.719 4.470 -0.001 0.000 0.227 339 S C -0.488 174.229 174.600 0.196 0.000 1.311 339 S CA -0.787 57.430 58.200 0.028 0.000 1.249 339 S CB -0.788 62.425 63.200 0.022 0.000 1.030 339 S HN -0.004 nan 8.310 nan 0.000 0.512 340 W N 0.989 122.387 121.300 0.164 0.000 2.689 340 W HA 0.611 5.270 4.660 -0.001 0.000 0.340 340 W C -0.100 176.495 176.519 0.128 0.000 1.060 340 W CA -2.357 55.096 57.345 0.180 0.000 1.218 340 W CB 0.870 30.510 29.460 0.300 0.000 1.410 340 W HN 0.163 nan 8.180 nan 0.000 0.528 341 I N 2.996 123.697 120.570 0.220 0.000 2.612 341 I HA 0.163 4.332 4.170 -0.001 0.000 0.295 341 I C 0.883 176.869 176.117 -0.218 0.000 1.011 341 I CA -0.159 61.143 61.300 0.003 0.000 1.326 341 I CB 0.851 38.828 38.000 -0.037 0.000 1.427 341 I HN 0.431 nan 8.210 nan 0.000 0.537 342 N N 2.004 120.486 118.700 -0.364 0.000 3.170 342 N HA 0.051 4.790 4.740 -0.001 0.000 0.235 342 N C -0.136 175.087 175.510 -0.479 0.000 1.037 342 N CA -0.041 52.558 53.050 -0.751 0.000 1.160 342 N CB -0.149 37.705 38.487 -1.055 0.000 1.606 342 N HN 0.250 nan 8.380 nan 0.000 0.580 343 V N 2.283 122.017 119.914 -0.299 0.000 4.273 343 V HA -0.202 3.917 4.120 -0.001 0.000 0.450 343 V C -0.065 175.865 176.094 -0.273 0.000 0.683 343 V CA 1.016 63.175 62.300 -0.235 0.000 1.815 343 V CB -2.294 29.400 31.823 -0.215 0.000 2.190 343 V HN 0.685 nan 8.190 nan 0.000 0.492 344 D N 2.010 122.318 120.400 -0.152 0.000 3.899 344 D HA -0.262 4.377 4.640 -0.001 0.000 0.146 344 D C 1.181 177.515 176.300 0.057 0.000 0.820 344 D CA 2.567 56.553 54.000 -0.023 0.000 1.056 344 D CB -0.984 39.825 40.800 0.014 0.000 0.474 344 D HN 0.942 nan 8.370 nan 0.000 0.457 345 W N 0.471 121.805 121.300 0.056 0.000 3.077 345 W HA 0.320 4.979 4.660 -0.001 0.000 0.266 345 W C 0.354 176.978 176.519 0.175 0.000 1.300 345 W CA -0.226 57.208 57.345 0.149 0.000 1.586 345 W CB -0.389 29.125 29.460 0.091 0.000 1.103 345 W HN 0.037 nan 8.180 nan 0.000 0.652 346 I N 2.331 122.614 120.570 -0.478 0.000 2.269 346 I HA 0.104 4.274 4.170 -0.001 0.000 0.293 346 I C -0.763 175.194 176.117 -0.267 0.000 1.106 346 I CA -0.691 60.304 61.300 -0.508 0.000 1.248 346 I CB -0.594 36.918 38.000 -0.814 0.000 1.444 346 I HN -0.220 nan 8.210 nan 0.000 0.497 347 Y N 4.940 125.135 120.300 -0.175 0.000 2.436 347 Y HA 0.197 4.746 4.550 -0.001 0.000 0.343 347 Y C 0.659 176.340 175.900 -0.366 0.000 1.008 347 Y CA -0.621 57.369 58.100 -0.183 0.000 1.241 347 Y CB 0.667 39.109 38.460 -0.029 0.000 1.153 347 Y HN 0.214 nan 8.280 nan 0.000 0.521 348 V N 5.897 125.620 119.914 -0.319 0.000 2.399 348 V HA -0.019 4.101 4.120 -0.001 0.000 0.245 348 V C 0.010 175.824 176.094 -0.466 0.000 1.089 348 V CA 0.017 62.078 62.300 -0.400 0.000 1.196 348 V CB -1.267 30.055 31.823 -0.834 0.000 1.221 348 V HN 0.528 nan 8.190 nan 0.000 0.482 349 V N 6.579 126.189 119.914 -0.507 0.000 2.271 349 V HA 0.231 4.351 4.120 -0.001 0.000 0.259 349 V C -1.554 174.209 176.094 -0.551 0.000 1.030 349 V CA -1.086 60.776 62.300 -0.731 0.000 0.957 349 V CB 0.956 32.034 31.823 -1.241 0.000 1.186 349 V HN 0.598 nan 8.190 nan 0.000 0.471 350 P HA -0.083 nan 4.420 nan 0.000 0.223 350 P C 1.652 178.850 177.300 -0.170 0.000 1.151 350 P CA 0.891 63.912 63.100 -0.133 0.000 0.787 350 P CB 0.070 31.753 31.700 -0.029 0.000 0.788 351 W N -0.400 120.857 121.300 -0.072 0.000 2.468 351 W HA 0.085 4.745 4.660 -0.001 0.000 0.262 351 W C 1.420 177.821 176.519 -0.197 0.000 1.241 351 W CA 0.597 57.882 57.345 -0.100 0.000 1.232 351 W CB -2.231 27.208 29.460 -0.035 0.000 1.124 351 W HN -0.090 nan 8.180 nan 0.000 0.597 352 G N 2.290 110.719 108.800 -0.619 0.000 2.442 352 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 352 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 352 G C 1.507 175.920 174.900 -0.812 0.000 1.141 352 G CA 2.302 47.047 45.100 -0.592 0.000 0.763 352 G HN 0.227 nan 8.290 nan 0.000 0.554 353 V N 0.109 119.424 119.914 -0.999 0.000 2.427 353 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 353 V C 2.874 178.662 176.094 -0.509 0.000 1.051 353 V CA 1.364 63.086 62.300 -0.963 0.000 1.048 353 V CB -1.057 30.328 31.823 -0.730 0.000 0.666 353 V HN 0.540 nan 8.190 nan 0.000 0.456 354 C N 0.535 119.622 119.300 -0.356 0.000 2.432 354 C HA -0.153 4.306 4.460 -0.001 0.000 0.277 354 C C 2.904 177.703 174.990 -0.318 0.000 1.249 354 C CA 1.445 60.325 59.018 -0.230 0.000 1.725 354 C CB -0.912 26.765 27.740 -0.104 0.000 2.028 354 C HN 0.538 nan 8.230 nan 0.000 0.477 355 K N 0.019 120.136 120.400 -0.472 0.000 2.057 355 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 355 K C 1.867 177.867 176.600 -1.001 0.000 1.049 355 K CA 1.415 57.257 56.287 -0.742 0.000 0.931 355 K CB -0.582 31.328 32.500 -0.983 0.000 0.714 355 K HN 0.488 nan 8.250 nan 0.000 0.440 356 L N 1.670 122.280 121.223 -1.022 0.000 2.079 356 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 356 L C 1.909 178.644 176.870 -0.225 0.000 1.081 356 L CA 1.546 56.086 54.840 -0.501 0.000 0.752 356 L CB -0.302 41.580 42.059 -0.295 0.000 0.896 356 L HN 0.120 nan 8.230 nan 0.000 0.433 357 L N -0.771 120.303 121.223 -0.249 0.000 2.109 357 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 357 L C 2.627 179.420 176.870 -0.129 0.000 1.086 357 L CA 1.375 56.124 54.840 -0.151 0.000 0.760 357 L CB -0.552 41.435 42.059 -0.119 0.000 0.910 357 L HN 0.290 nan 8.230 nan 0.000 0.437 358 K N -0.493 119.821 120.400 -0.144 0.000 2.155 358 K HA -0.232 4.088 4.320 -0.001 0.000 0.203 358 K C 2.273 178.826 176.600 -0.078 0.000 1.052 358 K CA 1.207 57.431 56.287 -0.105 0.000 0.948 358 K CB -0.134 32.309 32.500 -0.095 0.000 0.728 358 K HN 0.139 nan 8.250 nan 0.000 0.448 359 Y N 1.616 121.806 120.300 -0.183 0.000 2.128 359 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 359 Y C 1.773 177.614 175.900 -0.099 0.000 1.154 359 Y CA 1.816 59.863 58.100 -0.088 0.000 1.149 359 Y CB -0.182 38.287 38.460 0.016 0.000 0.976 359 Y HN -0.005 nan 8.280 nan 0.000 0.505 360 I N 0.480 121.001 120.570 -0.082 0.000 2.127 360 I HA -0.350 3.819 4.170 -0.001 0.000 0.241 360 I C 2.620 178.594 176.117 -0.238 0.000 1.075 360 I CA 1.981 63.136 61.300 -0.242 0.000 1.334 360 I CB -0.551 37.183 38.000 -0.444 0.000 1.040 360 I HN 0.173 nan 8.210 nan 0.000 0.405 361 K N 0.906 121.195 120.400 -0.185 0.000 2.074 361 K HA -0.267 4.053 4.320 -0.001 0.000 0.209 361 K C 1.594 178.096 176.600 -0.163 0.000 1.048 361 K CA 2.276 58.482 56.287 -0.135 0.000 0.926 361 K CB -0.110 32.332 32.500 -0.096 0.000 0.713 361 K HN 0.246 nan 8.250 nan 0.000 0.444 362 D N -0.421 119.848 120.400 -0.217 0.000 2.183 362 D HA -0.075 4.565 4.640 -0.001 0.000 0.203 362 D C 1.476 177.556 176.300 -0.366 0.000 0.969 362 D CA 1.421 55.275 54.000 -0.243 0.000 0.842 362 D CB -0.049 40.624 40.800 -0.211 0.000 0.957 362 D HN 0.320 nan 8.370 nan 0.000 0.484 363 T N -1.337 112.865 114.554 -0.587 0.000 3.037 363 T HA 0.031 4.380 4.350 -0.001 0.000 0.251 363 T C 0.426 174.529 174.700 -0.994 0.000 1.079 363 T CA 0.191 61.770 62.100 -0.868 0.000 1.067 363 T CB 0.138 68.233 68.868 -1.288 0.000 0.948 363 T HN 0.145 nan 8.240 nan 0.000 0.496 364 Y N 1.658 121.809 120.300 -0.248 0.000 2.698 364 Y HA 0.362 4.911 4.550 -0.001 0.000 0.261 364 Y C 0.225 176.078 175.900 -0.079 0.000 1.104 364 Y CA -1.600 56.410 58.100 -0.150 0.000 1.145 364 Y CB -0.608 37.710 38.460 -0.236 0.000 1.191 364 Y HN 0.074 nan 8.280 nan 0.000 0.564 365 N N 1.665 120.356 118.700 -0.015 0.000 2.671 365 N HA -0.278 4.461 4.740 -0.001 0.000 0.261 365 N C -0.485 175.043 175.510 0.030 0.000 1.053 365 N CA 0.954 54.008 53.050 0.007 0.000 0.732 365 N CB -1.185 37.326 38.487 0.039 0.000 0.887 365 N HN 0.642 nan 8.380 nan 0.000 0.546 366 N N -1.511 117.187 118.700 -0.003 0.000 2.688 366 N HA -0.121 4.618 4.740 -0.001 0.000 0.258 366 N C -2.463 173.075 175.510 0.046 0.000 1.016 366 N CA 0.869 53.923 53.050 0.006 0.000 0.747 366 N CB 0.062 38.554 38.487 0.008 0.000 0.895 366 N HN 0.444 nan 8.380 nan 0.000 0.543 367 P HA 0.222 nan 4.420 nan 0.000 0.278 367 P C -0.232 177.145 177.300 0.129 0.000 1.258 367 P CA -0.589 62.582 63.100 0.118 0.000 0.811 367 P CB 0.779 32.566 31.700 0.145 0.000 1.063 368 V N 2.435 122.458 119.914 0.182 0.000 2.540 368 V HA 0.023 4.142 4.120 -0.001 0.000 0.297 368 V C 0.823 177.079 176.094 0.270 0.000 1.024 368 V CA 0.642 63.071 62.300 0.214 0.000 1.105 368 V CB -0.688 31.282 31.823 0.245 0.000 0.938 368 V HN 0.316 nan 8.190 nan 0.000 0.482 369 I N 5.474 126.205 120.570 0.268 0.000 2.569 369 I HA 0.512 4.681 4.170 -0.001 0.000 0.296 369 I C -0.829 175.568 176.117 0.466 0.000 1.028 369 I CA -0.625 60.861 61.300 0.310 0.000 1.082 369 I CB 1.947 40.052 38.000 0.175 0.000 1.264 369 I HN 0.490 nan 8.210 nan 0.000 0.429 370 Y N 4.965 125.342 120.300 0.129 0.000 2.409 370 Y HA 0.460 5.009 4.550 -0.001 0.000 0.343 370 Y C -0.221 175.731 175.900 0.088 0.000 0.973 370 Y CA -1.449 56.662 58.100 0.017 0.000 1.064 370 Y CB 2.401 40.843 38.460 -0.030 0.000 1.207 370 Y HN 0.206 nan 8.280 nan 0.000 0.452 371 I N 3.236 123.926 120.570 0.200 0.000 2.281 371 I HA 0.040 4.209 4.170 -0.001 0.000 0.293 371 I C 1.183 177.340 176.117 0.067 0.000 1.085 371 I CA -0.168 61.219 61.300 0.145 0.000 1.257 371 I CB 0.318 38.417 38.000 0.164 0.000 1.430 371 I HN 0.735 nan 8.210 nan 0.000 0.489 372 T N 1.799 116.429 114.554 0.127 0.000 3.081 372 T HA 0.242 4.591 4.350 -0.001 0.000 0.255 372 T C 0.564 175.338 174.700 0.125 0.000 1.113 372 T CA 0.162 62.341 62.100 0.132 0.000 1.082 372 T CB 0.329 69.313 68.868 0.194 0.000 0.939 372 T HN 0.545 nan 8.240 nan 0.000 0.506 373 E N 1.076 121.321 120.200 0.076 0.000 2.311 373 E HA 0.400 4.749 4.350 -0.001 0.000 0.281 373 E C -1.519 174.981 176.600 -0.167 0.000 0.905 373 E CA -0.678 55.767 56.400 0.075 0.000 0.778 373 E CB 1.737 31.524 29.700 0.145 0.000 1.240 373 E HN 0.249 nan 8.360 nan 0.000 0.410 374 N N 2.138 120.731 118.700 -0.178 0.000 2.308 374 N HA 0.666 5.405 4.740 -0.001 0.000 0.283 374 N C -1.127 174.308 175.510 -0.125 0.000 1.105 374 N CA -0.246 52.605 53.050 -0.333 0.000 0.840 374 N CB 2.328 40.804 38.487 -0.018 0.000 1.633 374 N HN 0.642 nan 8.380 nan 0.000 0.476 375 G N 0.947 109.523 108.800 -0.373 0.000 2.340 375 G HA2 0.527 4.486 3.960 -0.001 0.000 0.299 375 G HA3 0.527 4.486 3.960 -0.001 0.000 0.299 375 G C -2.283 172.303 174.900 -0.524 0.000 1.291 375 G CA -0.648 44.349 45.100 -0.172 0.000 0.841 375 G HN 0.347 nan 8.290 nan 0.000 0.500 376 F N 0.672 120.696 119.950 0.123 0.000 2.574 376 F HA 0.632 5.158 4.527 -0.001 0.000 0.313 376 F C -2.252 173.366 175.800 -0.303 0.000 1.130 376 F CA -1.527 56.388 58.000 -0.142 0.000 0.936 376 F CB 3.027 41.900 39.000 -0.212 0.000 1.219 376 F HN 0.340 nan 8.300 nan 0.000 0.445 377 P HA 0.453 nan 4.420 nan 0.000 0.284 377 P C -1.723 175.387 177.300 -0.317 0.000 1.287 377 P CA -0.694 61.933 63.100 -0.787 0.000 0.824 377 P CB 1.702 32.597 31.700 -1.342 0.000 1.180 378 Q N -0.569 119.093 119.800 -0.231 0.000 2.359 378 Q HA 0.436 4.775 4.340 -0.001 0.000 0.274 378 Q C -0.689 175.267 176.000 -0.074 0.000 1.074 378 Q CA -0.740 54.993 55.803 -0.116 0.000 0.810 378 Q CB 2.115 30.813 28.738 -0.068 0.000 1.342 378 Q HN 0.309 nan 8.270 nan 0.000 0.427 379 S N 1.266 116.935 115.700 -0.052 0.000 2.585 379 S HA 0.053 4.522 4.470 -0.001 0.000 0.273 379 S C -0.161 174.456 174.600 0.029 0.000 1.339 379 S CA -0.458 57.723 58.200 -0.032 0.000 1.028 379 S CB 0.429 63.609 63.200 -0.033 0.000 0.906 379 S HN 0.467 nan 8.310 nan 0.000 0.528 380 D N 2.556 122.980 120.400 0.040 0.000 2.548 380 D HA 0.055 4.694 4.640 -0.001 0.000 0.231 380 D C -2.083 174.279 176.300 0.104 0.000 1.142 380 D CA -0.374 53.688 54.000 0.105 0.000 0.866 380 D CB -0.151 40.715 40.800 0.110 0.000 1.190 380 D HN 0.216 nan 8.370 nan 0.000 0.469 381 P HA -0.150 nan 4.420 nan 0.000 0.260 381 P C -0.684 176.674 177.300 0.096 0.000 1.088 381 P CA 0.994 64.166 63.100 0.120 0.000 0.748 381 P CB 0.066 31.822 31.700 0.093 0.000 0.660 382 A N 2.073 124.959 122.820 0.110 0.000 2.385 382 A HA 0.214 4.533 4.320 -0.001 0.000 0.214 382 A C -2.229 175.419 177.584 0.106 0.000 2.805 382 A CA 0.188 52.273 52.037 0.081 0.000 1.499 382 A CB -0.561 18.470 19.000 0.053 0.000 0.442 382 A HN 0.522 nan 8.150 nan 0.000 0.525 383 P HA 0.730 nan 4.420 nan 0.000 0.348 383 P C 1.285 178.721 177.300 0.227 0.000 1.245 383 P CA -0.067 63.227 63.100 0.323 0.000 0.789 383 P CB 0.623 32.676 31.700 0.589 0.000 1.739 384 L N -2.503 118.879 121.223 0.265 0.000 3.640 384 L HA -0.292 4.048 4.340 -0.001 0.000 0.053 384 L C 0.712 177.645 176.870 0.105 0.000 4.284 384 L CA 2.129 56.987 54.840 0.030 0.000 0.728 384 L CB -2.240 39.740 42.059 -0.132 0.000 3.467 384 L HN 0.394 nan 8.230 nan 0.000 0.808 385 D N 1.828 122.255 120.400 0.046 0.000 2.551 385 D HA 0.127 4.767 4.640 -0.001 0.000 0.223 385 D C -0.233 176.098 176.300 0.050 0.000 1.144 385 D CA -0.034 53.981 54.000 0.025 0.000 1.025 385 D CB -0.107 40.688 40.800 -0.007 0.000 1.085 385 D HN 0.313 nan 8.370 nan 0.000 0.506 386 D N 1.280 121.734 120.400 0.089 0.000 2.741 386 D HA -0.036 4.604 4.640 -0.001 0.000 0.233 386 D C 1.092 177.416 176.300 0.041 0.000 1.160 386 D CA -0.297 53.739 54.000 0.059 0.000 1.003 386 D CB 0.179 41.011 40.800 0.052 0.000 1.064 386 D HN 0.220 nan 8.370 nan 0.000 0.503 387 T N -1.806 112.756 114.554 0.014 0.000 2.904 387 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 387 T C 1.726 176.382 174.700 -0.073 0.000 1.059 387 T CA 0.760 62.874 62.100 0.024 0.000 1.137 387 T CB -0.070 68.805 68.868 0.012 0.000 0.879 387 T HN 0.200 nan 8.240 nan 0.000 0.467 388 Q N 0.640 120.339 119.800 -0.168 0.000 1.975 388 Q HA -0.109 4.231 4.340 -0.001 0.000 0.205 388 Q C 2.711 178.251 176.000 -0.766 0.000 0.990 388 Q CA 1.448 57.015 55.803 -0.393 0.000 0.845 388 Q CB -0.196 28.355 28.738 -0.312 0.000 0.913 388 Q HN 0.406 nan 8.270 nan 0.000 0.420 389 R N 0.181 120.357 120.500 -0.541 0.000 2.094 389 R HA -0.215 4.125 4.340 -0.001 0.000 0.239 389 R C 2.090 178.272 176.300 -0.196 0.000 1.137 389 R CA 1.813 57.652 56.100 -0.435 0.000 0.943 389 R CB -0.676 29.588 30.300 -0.059 0.000 0.850 389 R HN 0.584 nan 8.270 nan 0.000 0.433 390 W N 1.914 123.150 121.300 -0.105 0.000 2.350 390 W HA -0.217 4.442 4.660 -0.001 0.000 0.289 390 W C 1.265 177.799 176.519 0.026 0.000 1.215 390 W CA 1.578 58.958 57.345 0.059 0.000 1.236 390 W CB -0.096 29.362 29.460 -0.005 0.000 1.130 390 W HN 0.264 nan 8.180 nan 0.000 0.541 391 E N -0.247 119.774 120.200 -0.299 0.000 2.058 391 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 391 E C 1.919 178.320 176.600 -0.332 0.000 0.997 391 E CA 2.106 58.310 56.400 -0.327 0.000 0.801 391 E CB -0.840 28.730 29.700 -0.218 0.000 0.746 391 E HN 0.206 nan 8.360 nan 0.000 0.450 392 Y N -0.208 119.788 120.300 -0.507 0.000 2.139 392 Y HA -0.244 4.305 4.550 -0.001 0.000 0.282 392 Y C 2.094 177.484 175.900 -0.849 0.000 1.179 392 Y CA 0.884 58.477 58.100 -0.845 0.000 1.161 392 Y CB -1.067 36.447 38.460 -1.576 0.000 0.970 392 Y HN 0.089 nan 8.280 nan 0.000 0.511 393 F N -0.400 119.168 119.950 -0.637 0.000 2.102 393 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 393 F C 2.585 178.012 175.800 -0.622 0.000 1.105 393 F CA 1.362 59.039 58.000 -0.539 0.000 1.239 393 F CB -0.385 38.232 39.000 -0.639 0.000 0.991 393 F HN -0.130 nan 8.300 nan 0.000 0.474 394 R N 0.251 120.427 120.500 -0.539 0.000 2.094 394 R HA -0.230 4.109 4.340 -0.001 0.000 0.239 394 R C 2.191 178.452 176.300 -0.064 0.000 1.137 394 R CA 2.117 58.066 56.100 -0.252 0.000 0.943 394 R CB -0.576 29.546 30.300 -0.296 0.000 0.850 394 R HN 0.432 nan 8.270 nan 0.000 0.433 395 Q N -0.765 118.970 119.800 -0.109 0.000 2.030 395 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 395 Q C 2.106 178.087 176.000 -0.032 0.000 0.986 395 Q CA 2.130 57.912 55.803 -0.035 0.000 0.843 395 Q CB -0.330 28.393 28.738 -0.024 0.000 0.904 395 Q HN 0.332 nan 8.270 nan 0.000 0.420 396 T N 1.160 115.649 114.554 -0.109 0.000 2.665 396 T HA -0.184 4.166 4.350 -0.001 0.000 0.268 396 T C 1.526 176.127 174.700 -0.165 0.000 1.035 396 T CA 1.572 63.580 62.100 -0.152 0.000 1.151 396 T CB -0.491 68.256 68.868 -0.202 0.000 0.862 396 T HN 0.232 nan 8.240 nan 0.000 0.438 397 F N 1.116 121.065 119.950 -0.001 0.000 2.216 397 F HA -0.080 4.446 4.527 -0.001 0.000 0.300 397 F C 2.845 178.682 175.800 0.061 0.000 1.085 397 F CA 0.822 58.834 58.000 0.019 0.000 1.326 397 F CB -0.386 38.622 39.000 0.013 0.000 1.027 397 F HN 0.124 nan 8.300 nan 0.000 0.497 398 Q N 0.807 120.729 119.800 0.203 0.000 2.084 398 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 398 Q C 2.017 178.124 176.000 0.179 0.000 0.978 398 Q CA 2.094 57.991 55.803 0.156 0.000 0.844 398 Q CB -0.034 28.758 28.738 0.089 0.000 0.898 398 Q HN 0.518 nan 8.270 nan 0.000 0.426 399 E N -0.555 119.715 120.200 0.117 0.000 2.274 399 E HA -0.151 4.199 4.350 -0.001 0.000 0.194 399 E C 1.556 178.202 176.600 0.076 0.000 0.996 399 E CA 0.635 57.087 56.400 0.087 0.000 0.840 399 E CB -0.420 29.307 29.700 0.046 0.000 0.772 399 E HN 0.245 nan 8.360 nan 0.000 0.491 400 L N -0.067 121.221 121.223 0.108 0.000 2.056 400 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 400 L C 2.086 179.032 176.870 0.127 0.000 1.078 400 L CA 1.456 56.365 54.840 0.115 0.000 0.749 400 L CB -0.908 41.259 42.059 0.181 0.000 0.901 400 L HN 0.230 nan 8.230 nan 0.000 0.433 401 F N 0.375 120.345 119.950 0.033 0.000 2.095 401 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 401 F C 2.382 178.182 175.800 -0.000 0.000 1.104 401 F CA 1.642 59.646 58.000 0.007 0.000 1.232 401 F CB -0.201 38.815 39.000 0.028 0.000 0.987 401 F HN -0.028 nan 8.300 nan 0.000 0.475 402 K N 0.464 120.914 120.400 0.085 0.000 2.103 402 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 402 K C 2.278 178.827 176.600 -0.086 0.000 1.048 402 K CA 1.237 57.514 56.287 -0.016 0.000 0.930 402 K CB -1.025 31.507 32.500 0.053 0.000 0.716 402 K HN 0.396 nan 8.250 nan 0.000 0.444 403 A N 1.513 124.298 122.820 -0.059 0.000 1.873 403 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 403 A C 2.294 179.824 177.584 -0.090 0.000 1.186 403 A CA 1.198 53.194 52.037 -0.068 0.000 0.616 403 A CB -0.562 18.408 19.000 -0.050 0.000 0.823 403 A HN 0.184 nan 8.150 nan 0.000 0.442 404 I N -0.349 120.153 120.570 -0.114 0.000 2.099 404 I HA -0.306 3.864 4.170 -0.001 0.000 0.239 404 I C 2.816 178.817 176.117 -0.193 0.000 1.066 404 I CA 1.461 62.678 61.300 -0.138 0.000 1.324 404 I CB -0.503 37.401 38.000 -0.161 0.000 1.037 404 I HN 0.326 nan 8.210 nan 0.000 0.401 405 Q N 0.378 119.981 119.800 -0.328 0.000 1.941 405 Q HA -0.115 4.224 4.340 -0.001 0.000 0.201 405 Q C 2.353 178.250 176.000 -0.172 0.000 0.982 405 Q CA 1.394 57.009 55.803 -0.313 0.000 0.839 405 Q CB -0.831 27.598 28.738 -0.514 0.000 0.904 405 Q HN 0.428 nan 8.270 nan 0.000 0.427 406 L N 0.979 122.116 121.223 -0.144 0.000 2.109 406 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 406 L C 1.242 178.071 176.870 -0.069 0.000 1.086 406 L CA 1.698 56.488 54.840 -0.083 0.000 0.760 406 L CB -0.330 41.695 42.059 -0.057 0.000 0.910 406 L HN 0.197 nan 8.230 nan 0.000 0.437 407 D N -0.222 120.132 120.400 -0.076 0.000 2.367 407 D HA -0.010 4.629 4.640 -0.001 0.000 0.207 407 D C 0.598 176.862 176.300 -0.059 0.000 1.034 407 D CA 0.077 54.039 54.000 -0.063 0.000 0.861 407 D CB 0.501 41.261 40.800 -0.066 0.000 0.943 407 D HN 0.191 nan 8.370 nan 0.000 0.515 408 K N -0.193 120.167 120.400 -0.066 0.000 3.160 408 K HA -0.142 4.177 4.320 -0.001 0.000 0.280 408 K C -0.250 176.329 176.600 -0.034 0.000 1.154 408 K CA -0.009 56.248 56.287 -0.051 0.000 0.822 408 K CB -1.844 30.632 32.500 -0.040 0.000 1.239 408 K HN 0.035 nan 8.250 nan 0.000 0.489 409 V N 1.753 121.646 119.914 -0.036 0.000 2.655 409 V HA -0.038 4.081 4.120 -0.001 0.000 0.300 409 V C 1.242 177.346 176.094 0.017 0.000 1.044 409 V CA -0.006 62.283 62.300 -0.018 0.000 1.095 409 V CB 1.123 32.930 31.823 -0.027 0.000 0.952 409 V HN 0.241 nan 8.190 nan 0.000 0.485 410 N N 4.167 122.888 118.700 0.035 0.000 3.111 410 N HA 0.055 4.794 4.740 -0.001 0.000 0.302 410 N C -0.471 175.103 175.510 0.107 0.000 1.317 410 N CA -0.260 52.831 53.050 0.068 0.000 1.151 410 N CB -0.526 38.003 38.487 0.071 0.000 1.456 410 N HN 0.567 nan 8.380 nan 0.000 0.547 411 L N 1.048 122.349 121.223 0.129 0.000 2.361 411 L HA 0.138 4.477 4.340 -0.001 0.000 0.278 411 L C 1.006 177.992 176.870 0.193 0.000 1.113 411 L CA 0.704 55.658 54.840 0.191 0.000 0.849 411 L CB 0.786 42.998 42.059 0.254 0.000 1.155 411 L HN 0.330 nan 8.230 nan 0.000 0.452 412 Q N 3.426 123.177 119.800 -0.082 0.000 2.280 412 Q HA 0.297 4.636 4.340 -0.001 0.000 0.244 412 Q C -0.772 174.465 176.000 -1.271 0.000 0.847 412 Q CA 0.021 55.537 55.803 -0.479 0.000 0.945 412 Q CB 1.388 29.948 28.738 -0.297 0.000 1.115 412 Q HN 0.501 nan 8.270 nan 0.000 0.513 413 V N 0.867 120.135 119.914 -1.078 0.000 2.686 413 V HA 0.295 4.414 4.120 -0.001 0.000 0.306 413 V C -1.631 174.180 176.094 -0.472 0.000 1.065 413 V CA -0.986 60.651 62.300 -1.106 0.000 0.894 413 V CB 1.716 32.821 31.823 -1.197 0.000 1.004 413 V HN 0.134 nan 8.190 nan 0.000 0.424 414 Y N 4.817 124.891 120.300 -0.376 0.000 2.328 414 Y HA 0.689 5.239 4.550 -0.001 0.000 0.337 414 Y C -0.277 175.781 175.900 0.263 0.000 0.966 414 Y CA -0.694 57.511 58.100 0.175 0.000 1.136 414 Y CB 1.491 40.294 38.460 0.572 0.000 1.170 414 Y HN 0.795 nan 8.280 nan 0.000 0.470 415 C N 6.896 125.936 119.300 -0.433 0.000 2.369 415 C HA 0.905 5.365 4.460 -0.001 0.000 0.322 415 C C -0.241 174.539 174.990 -0.351 0.000 1.258 415 C CA -0.373 58.525 59.018 -0.202 0.000 1.487 415 C CB -0.821 26.909 27.740 -0.016 0.000 2.165 415 C HN 1.080 nan 8.230 nan 0.000 0.483 416 A N 4.797 127.603 122.820 -0.024 0.000 2.328 416 A HA 0.471 4.790 4.320 -0.001 0.000 0.284 416 A C -0.606 177.134 177.584 0.261 0.000 1.160 416 A CA -0.363 51.762 52.037 0.146 0.000 0.818 416 A CB 0.182 19.369 19.000 0.312 0.000 1.087 416 A HN 1.041 nan 8.150 nan 0.000 0.504 417 W N 3.261 124.664 121.300 0.172 0.000 1.828 417 W HA 0.447 5.106 4.660 -0.001 0.000 0.470 417 W C 0.425 177.153 176.519 0.349 0.000 0.786 417 W CA 1.230 58.714 57.345 0.232 0.000 1.816 417 W CB -0.085 29.508 29.460 0.222 0.000 1.798 417 W HN 0.737 nan 8.180 nan 0.000 0.252 418 S N 3.108 118.752 115.700 -0.094 0.000 2.995 418 S HA -0.106 4.363 4.470 -0.001 0.000 0.270 418 S C 0.158 174.739 174.600 -0.032 0.000 0.575 418 S CA -0.899 57.024 58.200 -0.462 0.000 0.637 418 S CB -0.502 62.106 63.200 -0.988 0.000 0.828 418 S HN 0.332 nan 8.310 nan 0.000 0.637 419 L N 4.073 125.318 121.223 0.036 0.000 2.083 419 L HA 0.176 4.516 4.340 -0.001 0.000 0.209 419 L C 0.172 177.183 176.870 0.234 0.000 1.083 419 L CA 1.801 56.770 54.840 0.215 0.000 0.752 419 L CB -0.276 41.922 42.059 0.232 0.000 0.899 419 L HN 0.632 nan 8.230 nan 0.000 0.433 420 L N -0.520 120.764 121.223 0.103 0.000 2.354 420 L HA 0.350 4.689 4.340 -0.001 0.000 0.264 420 L C -0.799 176.162 176.870 0.152 0.000 1.008 420 L CA -1.143 53.786 54.840 0.149 0.000 0.819 420 L CB 1.840 43.964 42.059 0.107 0.000 1.339 420 L HN -0.138 nan 8.230 nan 0.000 0.420 421 D N 2.314 122.865 120.400 0.251 0.000 2.389 421 D HA 0.252 4.892 4.640 -0.001 0.000 0.247 421 D C -0.490 176.093 176.300 0.471 0.000 1.128 421 D CA 0.293 54.499 54.000 0.343 0.000 0.884 421 D CB 0.756 41.781 40.800 0.374 0.000 1.194 421 D HN 0.606 nan 8.370 nan 0.000 0.441 422 N N 0.131 119.072 118.700 0.402 0.000 3.439 422 N HA 0.174 4.913 4.740 -0.001 0.000 0.313 422 N C -1.091 174.480 175.510 0.102 0.000 1.598 422 N CA -0.749 52.510 53.050 0.348 0.000 0.830 422 N CB 0.582 39.168 38.487 0.165 0.000 1.849 422 N HN 0.189 nan 8.380 nan 0.000 0.598 423 F N 1.540 121.324 119.950 -0.276 0.000 2.468 423 F HA 0.162 4.688 4.527 -0.001 0.000 0.356 423 F C 0.707 176.099 175.800 -0.680 0.000 1.167 423 F CA -0.232 57.314 58.000 -0.756 0.000 1.135 423 F CB 0.285 38.830 39.000 -0.759 0.000 1.197 423 F HN 0.542 nan 8.300 nan 0.000 0.569 424 E N 7.081 126.785 120.200 -0.828 0.000 2.325 424 E HA 0.179 4.528 4.350 -0.001 0.000 0.295 424 E C -0.260 175.972 176.600 -0.614 0.000 1.461 424 E CA -0.036 56.015 56.400 -0.581 0.000 1.698 424 E CB -0.480 29.186 29.700 -0.057 0.000 1.496 424 E HN 0.732 nan 8.360 nan 0.000 0.474 425 W N 0.487 121.292 121.300 -0.825 0.000 2.245 425 W HA -0.509 4.151 4.660 -0.001 0.000 0.286 425 W C 1.649 177.913 176.519 -0.425 0.000 1.350 425 W CA 0.906 57.834 57.345 -0.695 0.000 1.307 425 W CB -1.334 27.881 29.460 -0.408 0.000 0.894 425 W HN 0.304 nan 8.180 nan 0.000 0.518 426 N N 0.351 119.249 118.700 0.330 0.000 2.364 426 N HA -0.153 4.587 4.740 -0.001 0.000 0.183 426 N C 1.358 176.958 175.510 0.149 0.000 1.022 426 N CA 1.700 54.952 53.050 0.336 0.000 0.883 426 N CB -0.385 38.341 38.487 0.398 0.000 0.965 426 N HN 0.346 nan 8.380 nan 0.000 0.438 427 Q N 0.453 120.261 119.800 0.012 0.000 2.435 427 Q HA 0.090 4.429 4.340 -0.001 0.000 0.207 427 Q C 1.512 177.373 176.000 -0.231 0.000 0.956 427 Q CA 0.399 56.162 55.803 -0.067 0.000 0.917 427 Q CB -0.234 28.486 28.738 -0.030 0.000 0.997 427 Q HN 0.338 nan 8.270 nan 0.000 0.497 428 G N 1.273 109.770 108.800 -0.506 0.000 2.634 428 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.309 428 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.309 428 G C 0.215 174.670 174.900 -0.741 0.000 1.265 428 G CA 0.608 45.226 45.100 -0.804 0.000 0.998 428 G HN 0.438 nan 8.290 nan 0.000 0.551 429 Y N 1.544 121.745 120.300 -0.166 0.000 2.470 429 Y HA 0.387 4.936 4.550 -0.001 0.000 0.284 429 Y C 2.644 178.470 175.900 -0.124 0.000 1.188 429 Y CA 0.864 58.820 58.100 -0.239 0.000 1.269 429 Y CB 0.332 38.494 38.460 -0.497 0.000 1.094 429 Y HN 0.548 nan 8.280 nan 0.000 0.518 430 S N -0.858 114.740 115.700 -0.170 0.000 2.558 430 S HA 0.066 4.535 4.470 -0.001 0.000 0.217 430 S C 0.642 175.122 174.600 -0.200 0.000 0.975 430 S CA 0.157 58.154 58.200 -0.339 0.000 0.912 430 S CB -0.190 62.314 63.200 -1.160 0.000 0.776 430 S HN 0.222 nan 8.310 nan 0.000 0.526 431 S N 0.607 116.250 115.700 -0.094 0.000 2.549 431 S HA 0.694 5.163 4.470 -0.001 0.000 0.280 431 S C -1.114 173.545 174.600 0.098 0.000 1.109 431 S CA -1.053 57.130 58.200 -0.029 0.000 0.905 431 S CB 1.623 64.799 63.200 -0.039 0.000 1.081 431 S HN 0.398 nan 8.310 nan 0.000 0.477 432 R N 1.837 122.371 120.500 0.057 0.000 2.467 432 R HA 0.370 4.709 4.340 -0.001 0.000 0.299 432 R C -1.135 175.227 176.300 0.103 0.000 1.120 432 R CA -0.380 55.824 56.100 0.173 0.000 0.940 432 R CB 0.612 31.029 30.300 0.195 0.000 1.161 432 R HN 0.675 nan 8.270 nan 0.000 0.506 433 F N 0.555 120.606 119.950 0.168 0.000 2.727 433 F HA 0.198 4.725 4.527 -0.001 0.000 0.302 433 F C 1.717 177.591 175.800 0.124 0.000 1.097 433 F CA -0.303 57.821 58.000 0.207 0.000 1.330 433 F CB 0.591 39.843 39.000 0.420 0.000 1.084 433 F HN 0.552 nan 8.300 nan 0.000 0.578 434 G N 0.360 109.317 108.800 0.262 0.000 2.491 434 G HA2 0.236 4.196 3.960 -0.001 0.000 0.242 434 G HA3 0.236 4.196 3.960 -0.001 0.000 0.242 434 G C 0.904 175.953 174.900 0.248 0.000 1.266 434 G CA -0.431 44.824 45.100 0.258 0.000 0.844 434 G HN 0.300 nan 8.290 nan 0.000 0.571 435 L N 0.461 121.851 121.223 0.278 0.000 2.395 435 L HA 0.216 4.555 4.340 -0.001 0.000 0.218 435 L C 0.076 177.083 176.870 0.229 0.000 1.130 435 L CA 0.424 55.385 54.840 0.201 0.000 0.826 435 L CB -0.175 41.967 42.059 0.139 0.000 0.941 435 L HN 0.287 nan 8.230 nan 0.000 0.451 436 F N -1.585 118.564 119.950 0.332 0.000 2.467 436 F HA 0.315 4.841 4.527 -0.001 0.000 0.336 436 F C 0.503 176.407 175.800 0.174 0.000 1.123 436 F CA -1.133 56.974 58.000 0.179 0.000 0.964 436 F CB 0.787 39.816 39.000 0.048 0.000 1.136 436 F HN -0.149 nan 8.300 nan 0.000 0.447 437 H N 2.251 121.231 119.070 -0.149 0.000 2.897 437 H HA 0.513 5.069 4.556 -0.001 0.000 0.347 437 H C -1.105 174.185 175.328 -0.063 0.000 1.068 437 H CA 0.159 56.097 56.048 -0.183 0.000 1.426 437 H CB 0.722 30.155 29.762 -0.548 0.000 1.410 437 H HN 0.366 nan 8.280 nan 0.000 0.597 438 V N 4.548 124.116 119.914 -0.577 0.000 2.735 438 V HA 0.173 4.292 4.120 -0.001 0.000 0.310 438 V C -0.570 174.942 176.094 -0.970 0.000 1.061 438 V CA -0.929 60.992 62.300 -0.631 0.000 0.913 438 V CB 1.836 33.258 31.823 -0.668 0.000 1.005 438 V HN 0.887 nan 8.190 nan 0.000 0.428 439 D N 2.163 122.201 120.400 -0.603 0.000 2.381 439 D HA 0.410 5.049 4.640 -0.001 0.000 0.235 439 D C -0.048 175.988 176.300 -0.439 0.000 1.068 439 D CA -0.466 53.321 54.000 -0.356 0.000 0.832 439 D CB 1.210 41.998 40.800 -0.020 0.000 1.101 439 D HN 0.336 nan 8.370 nan 0.000 0.515 440 F N 1.719 121.616 119.950 -0.087 0.000 2.732 440 F HA 0.236 4.762 4.527 -0.001 0.000 0.303 440 F C 1.912 177.654 175.800 -0.095 0.000 1.110 440 F CA -0.052 57.851 58.000 -0.162 0.000 1.355 440 F CB 0.344 39.121 39.000 -0.372 0.000 1.081 440 F HN 0.399 nan 8.300 nan 0.000 0.565 441 E N -0.138 120.100 120.200 0.063 0.000 2.307 441 E HA -0.041 4.308 4.350 -0.001 0.000 0.195 441 E C 0.225 176.842 176.600 0.028 0.000 0.975 441 E CA 0.119 56.553 56.400 0.057 0.000 0.878 441 E CB 0.220 29.961 29.700 0.067 0.000 0.845 441 E HN 0.302 nan 8.360 nan 0.000 0.488 442 D N 0.163 120.565 120.400 0.003 0.000 2.163 442 D HA 0.051 4.691 4.640 -0.001 0.000 0.248 442 D C -1.895 174.399 176.300 -0.010 0.000 1.035 442 D CA -2.096 51.902 54.000 -0.004 0.000 0.872 442 D CB 1.544 42.337 40.800 -0.012 0.000 1.183 442 D HN -0.206 nan 8.370 nan 0.000 0.445 443 P HA -0.114 nan 4.420 nan 0.000 0.218 443 P C 0.780 178.078 177.300 -0.004 0.000 1.148 443 P CA 0.969 64.073 63.100 0.007 0.000 0.822 443 P CB 0.093 31.801 31.700 0.012 0.000 0.784 444 A N 0.483 123.292 122.820 -0.018 0.000 2.307 444 A HA 0.207 4.526 4.320 -0.001 0.000 0.271 444 A C 0.719 178.274 177.584 -0.049 0.000 1.188 444 A CA 0.203 52.220 52.037 -0.032 0.000 0.810 444 A CB -0.279 18.697 19.000 -0.039 0.000 1.123 444 A HN 0.064 nan 8.150 nan 0.000 0.509 445 R N -0.404 120.053 120.500 -0.072 0.000 2.627 445 R HA 0.246 4.585 4.340 -0.001 0.000 0.251 445 R C -2.819 173.393 176.300 -0.146 0.000 1.524 445 R CA -1.298 54.728 56.100 -0.123 0.000 1.606 445 R CB 0.792 31.032 30.300 -0.100 0.000 1.396 445 R HN 0.546 nan 8.270 nan 0.000 0.724 446 P HA -0.041 nan 4.420 nan 0.000 0.264 446 P C -0.833 176.417 177.300 -0.082 0.000 1.183 446 P CA 0.050 63.097 63.100 -0.089 0.000 0.763 446 P CB 0.702 32.364 31.700 -0.062 0.000 0.807 447 R N 1.773 122.233 120.500 -0.067 0.000 2.265 447 R HA 0.458 4.798 4.340 -0.001 0.000 0.328 447 R C -0.425 175.930 176.300 0.090 0.000 0.969 447 R CA -0.747 55.346 56.100 -0.011 0.000 0.832 447 R CB 1.121 31.343 30.300 -0.129 0.000 1.139 447 R HN 0.356 nan 8.270 nan 0.000 0.457 448 V N 1.085 121.077 119.914 0.129 0.000 2.540 448 V HA 0.728 4.848 4.120 -0.001 0.000 0.302 448 V C -2.449 173.640 176.094 -0.008 0.000 1.035 448 V CA -2.949 59.391 62.300 0.067 0.000 0.873 448 V CB 1.918 33.697 31.823 -0.074 0.000 0.992 448 V HN 0.575 nan 8.190 nan 0.000 0.428 449 P HA 0.149 nan 4.420 nan 0.000 0.267 449 P C -0.980 176.059 177.300 -0.434 0.000 1.200 449 P CA 0.380 63.136 63.100 -0.573 0.000 0.772 449 P CB 0.335 31.770 31.700 -0.441 0.000 0.855 450 Y N 0.158 120.247 120.300 -0.351 0.000 2.326 450 Y HA 0.060 4.609 4.550 -0.001 0.000 0.324 450 Y C 2.449 178.200 175.900 -0.248 0.000 1.291 450 Y CA 0.157 58.138 58.100 -0.197 0.000 1.348 450 Y CB 0.179 38.571 38.460 -0.113 0.000 1.294 450 Y HN 0.313 nan 8.280 nan 0.000 0.525 451 T N -0.859 113.692 114.554 -0.006 0.000 2.699 451 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 451 T C 2.037 176.567 174.700 -0.283 0.000 1.036 451 T CA 1.948 63.963 62.100 -0.141 0.000 1.147 451 T CB -0.339 68.468 68.868 -0.101 0.000 0.862 451 T HN 0.641 nan 8.240 nan 0.000 0.446 452 S N 1.403 116.987 115.700 -0.192 0.000 2.372 452 S HA -0.180 4.290 4.470 -0.001 0.000 0.227 452 S C 2.592 176.950 174.600 -0.403 0.000 1.044 452 S CA 1.189 59.197 58.200 -0.321 0.000 1.050 452 S CB -0.806 62.368 63.200 -0.043 0.000 0.901 452 S HN 0.655 nan 8.310 nan 0.000 0.447 453 A N 1.716 124.363 122.820 -0.288 0.000 1.869 453 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 453 A C 2.055 179.462 177.584 -0.296 0.000 1.203 453 A CA 2.114 53.946 52.037 -0.343 0.000 0.638 453 A CB -0.678 17.840 19.000 -0.804 0.000 0.831 453 A HN 0.517 nan 8.150 nan 0.000 0.450 454 K N -1.076 119.126 120.400 -0.331 0.000 2.147 454 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 454 K C 1.968 178.350 176.600 -0.364 0.000 1.049 454 K CA 1.604 57.719 56.287 -0.286 0.000 0.936 454 K CB -0.053 32.297 32.500 -0.249 0.000 0.722 454 K HN 0.534 nan 8.250 nan 0.000 0.446 455 E N -0.767 119.091 120.200 -0.571 0.000 2.447 455 E HA -0.072 4.277 4.350 -0.001 0.000 0.195 455 E C 1.197 177.273 176.600 -0.873 0.000 1.028 455 E CA 0.246 56.141 56.400 -0.841 0.000 0.876 455 E CB 0.114 28.963 29.700 -1.420 0.000 0.885 455 E HN 0.264 nan 8.360 nan 0.000 0.500 456 Y N -0.107 119.718 120.300 -0.792 0.000 2.397 456 Y HA 0.245 4.795 4.550 -0.001 0.000 0.292 456 Y C 1.851 177.558 175.900 -0.322 0.000 1.115 456 Y CA 0.866 58.712 58.100 -0.423 0.000 1.208 456 Y CB -0.547 37.803 38.460 -0.183 0.000 1.046 456 Y HN 0.074 nan 8.280 nan 0.000 0.552 457 A N 0.731 123.365 122.820 -0.310 0.000 1.917 457 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 457 A C 2.263 179.648 177.584 -0.332 0.000 1.182 457 A CA 2.196 54.044 52.037 -0.315 0.000 0.633 457 A CB -0.576 18.307 19.000 -0.195 0.000 0.819 457 A HN 0.493 nan 8.150 nan 0.000 0.448 458 K N -0.515 119.703 120.400 -0.303 0.000 2.009 458 K HA -0.098 4.222 4.320 -0.001 0.000 0.210 458 K C 1.827 178.235 176.600 -0.320 0.000 1.049 458 K CA 1.468 57.599 56.287 -0.261 0.000 0.929 458 K CB -0.361 32.009 32.500 -0.218 0.000 0.714 458 K HN 0.388 nan 8.250 nan 0.000 0.440 459 I N 1.596 121.928 120.570 -0.398 0.000 2.248 459 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 459 I C 1.279 176.902 176.117 -0.823 0.000 1.107 459 I CA 1.322 62.276 61.300 -0.576 0.000 1.373 459 I CB -0.827 36.759 38.000 -0.690 0.000 1.055 459 I HN 0.155 nan 8.210 nan 0.000 0.418 460 I N 2.128 122.163 120.570 -0.893 0.000 2.856 460 I HA -0.093 4.077 4.170 -0.001 0.000 0.312 460 I C 0.975 176.897 176.117 -0.325 0.000 1.186 460 I CA 0.016 60.868 61.300 -0.746 0.000 2.036 460 I CB -0.559 37.109 38.000 -0.554 0.000 1.589 460 I HN 0.103 nan 8.210 nan 0.000 0.968 461 R N 0.000 120.366 120.500 -0.223 0.000 2.786 461 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 461 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 461 R CB 0.000 30.275 30.300 -0.041 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535