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 1lhr_1_A DATA FIRST_RESID 4 DATA SEQUENCE ECRVLSIQSH VVRGYVGNRA ATFPLQVLGF EVDAVNSVQF SNHTGYSHWK DATA SEQUENCE GQVLNSDELQ ELYDGLKLNH VNQYDYVLTG YTRDKSFLAM VVDIVQELKQ DATA SEQUENCE QNPRLVYVCD PVMGDQRNGE GAMYVPDDLL PVYREKVVPV ADIITPNQFE DATA SEQUENCE AELLTGRKIH SQEEALEVMD MLHSMGPDTV VITSSNLLSP RGSDYLMALG DATA SEQUENCE SQRTRAXXXX VVTQRIRMEM HKVDAVFVGT GDLFAAMLLA WTHKHPNNLK DATA SEQUENCE VACEKTVSAM HHVLQRTIKC AKAKSGEGVK PSPAQLELRM VQSKKDIESP DATA SEQUENCE EIVVQATVL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.528 176.600 -0.119 0.000 1.382 4 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 4 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 5 C N 3.383 122.552 119.300 -0.219 0.000 2.382 5 C HA 0.632 5.091 4.460 -0.001 0.000 0.327 5 C C -0.146 174.857 174.990 0.022 0.000 1.250 5 C CA -0.533 58.413 59.018 -0.121 0.000 1.707 5 C CB 1.169 28.728 27.740 -0.302 0.000 2.272 5 C HN 0.664 nan 8.230 nan 0.000 0.506 6 R N 2.363 122.951 120.500 0.147 0.000 2.437 6 R HA 0.735 5.075 4.340 -0.001 0.000 0.310 6 R C -1.669 174.864 176.300 0.387 0.000 0.955 6 R CA -0.248 55.976 56.100 0.207 0.000 0.851 6 R CB 1.200 31.546 30.300 0.076 0.000 1.161 6 R HN 0.610 nan 8.270 nan 0.000 0.446 7 V N 5.745 125.871 119.914 0.354 0.000 2.459 7 V HA 0.340 4.459 4.120 -0.001 0.000 0.295 7 V C -0.649 175.573 176.094 0.214 0.000 1.029 7 V CA -0.923 61.555 62.300 0.296 0.000 0.874 7 V CB 1.590 33.483 31.823 0.117 0.000 0.985 7 V HN 0.602 nan 8.190 nan 0.000 0.438 8 L N 4.794 126.033 121.223 0.026 0.000 2.264 8 L HA 0.599 4.939 4.340 -0.001 0.000 0.287 8 L C 0.122 176.942 176.870 -0.084 0.000 1.039 8 L CA 0.588 55.281 54.840 -0.244 0.000 0.829 8 L CB 1.304 42.864 42.059 -0.831 0.000 1.211 8 L HN 0.650 nan 8.230 nan 0.000 0.427 9 S N 6.289 121.982 115.700 -0.012 0.000 2.438 9 S HA 0.638 5.107 4.470 -0.001 0.000 0.316 9 S C -0.424 174.207 174.600 0.051 0.000 1.084 9 S CA -0.613 57.608 58.200 0.034 0.000 1.107 9 S CB 0.252 63.483 63.200 0.051 0.000 0.981 9 S HN 0.542 nan 8.310 nan 0.000 0.466 10 I N 5.398 126.012 120.570 0.074 0.000 2.371 10 I HA 0.424 4.593 4.170 -0.001 0.000 0.282 10 I C 0.075 176.297 176.117 0.176 0.000 1.031 10 I CA -0.286 61.088 61.300 0.123 0.000 1.180 10 I CB 0.857 38.922 38.000 0.109 0.000 1.336 10 I HN 0.604 nan 8.210 nan 0.000 0.467 11 Q N 2.853 122.748 119.800 0.160 0.000 2.707 11 Q HA 0.389 4.729 4.340 -0.001 0.000 0.307 11 Q C -0.629 175.447 176.000 0.127 0.000 0.934 11 Q CA -0.978 54.914 55.803 0.148 0.000 0.753 11 Q CB 2.187 31.004 28.738 0.131 0.000 1.478 11 Q HN 0.651 nan 8.270 nan 0.000 0.458 12 S N -0.405 115.352 115.700 0.096 0.000 2.585 12 S HA 0.295 4.764 4.470 -0.001 0.000 0.273 12 S C -0.710 173.964 174.600 0.123 0.000 1.339 12 S CA -0.224 58.026 58.200 0.084 0.000 1.028 12 S CB 0.651 63.851 63.200 -0.000 0.000 0.906 12 S HN 0.632 nan 8.310 nan 0.000 0.528 13 H N 0.293 119.390 119.070 0.046 0.000 2.538 13 H HA 0.637 5.192 4.556 -0.001 0.000 0.353 13 H C -0.869 174.480 175.328 0.035 0.000 1.109 13 H CA -0.650 55.416 56.048 0.029 0.000 1.192 13 H CB 1.625 31.404 29.762 0.028 0.000 1.555 13 H HN 0.764 nan 8.280 nan 0.000 0.518 14 V N 3.358 122.879 119.914 -0.655 0.000 2.638 14 V HA 0.332 4.452 4.120 -0.001 0.000 0.306 14 V C 0.643 176.367 176.094 -0.616 0.000 1.052 14 V CA -0.792 61.251 62.300 -0.428 0.000 0.885 14 V CB 0.882 32.559 31.823 -0.244 0.000 0.999 14 V HN 0.712 nan 8.190 nan 0.000 0.424 15 V N 2.356 122.075 119.914 -0.325 0.000 2.231 15 V HA -0.121 3.998 4.120 -0.001 0.000 0.248 15 V C 1.505 177.466 176.094 -0.222 0.000 1.054 15 V CA 2.498 64.683 62.300 -0.192 0.000 1.015 15 V CB -0.472 31.300 31.823 -0.086 0.000 0.638 15 V HN 1.033 nan 8.190 nan 0.000 0.444 16 R N -0.522 119.843 120.500 -0.225 0.000 2.664 16 R HA 0.535 4.874 4.340 -0.001 0.000 0.286 16 R C 0.062 176.219 176.300 -0.238 0.000 0.967 16 R CA 0.589 56.564 56.100 -0.209 0.000 0.933 16 R CB 1.504 31.710 30.300 -0.157 0.000 1.146 16 R HN 0.550 nan 8.270 nan 0.000 0.468 17 G N 1.771 110.432 108.800 -0.232 0.000 2.728 17 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.294 17 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.294 17 G C -1.798 172.835 174.900 -0.445 0.000 1.342 17 G CA -0.483 44.547 45.100 -0.117 0.000 0.866 17 G HN 0.518 nan 8.290 nan 0.000 0.534 18 Y N -1.159 119.193 120.300 0.088 0.000 2.349 18 Y HA 0.688 5.238 4.550 -0.001 0.000 0.324 18 Y C 0.424 176.360 175.900 0.059 0.000 1.005 18 Y CA -0.459 57.676 58.100 0.058 0.000 1.240 18 Y CB 1.893 40.385 38.460 0.054 0.000 1.117 18 Y HN 0.939 nan 8.280 nan 0.000 0.463 19 V N 1.801 121.774 119.914 0.098 0.000 3.242 19 V HA 0.831 4.950 4.120 -0.001 0.000 0.298 19 V C 0.395 176.509 176.094 0.032 0.000 1.352 19 V CA 0.080 62.408 62.300 0.048 0.000 1.052 19 V CB 1.664 33.475 31.823 -0.020 0.000 1.101 19 V HN 1.004 nan 8.190 nan 0.000 0.446 20 G N 3.785 112.605 108.800 0.034 0.000 2.634 20 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.309 20 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.309 20 G C 0.854 175.808 174.900 0.091 0.000 1.265 20 G CA 1.311 46.447 45.100 0.060 0.000 0.998 20 G HN 1.144 nan 8.290 nan 0.000 0.551 21 N N 0.297 119.060 118.700 0.105 0.000 2.364 21 N HA -0.059 4.680 4.740 -0.001 0.000 0.183 21 N C 2.387 177.983 175.510 0.144 0.000 1.022 21 N CA 0.681 53.808 53.050 0.128 0.000 0.883 21 N CB -0.093 38.484 38.487 0.150 0.000 0.965 21 N HN 0.317 nan 8.380 nan 0.000 0.438 22 R N 0.300 120.869 120.500 0.114 0.000 2.148 22 R HA 0.049 4.388 4.340 -0.001 0.000 0.223 22 R C 1.776 178.232 176.300 0.260 0.000 1.088 22 R CA 0.664 56.824 56.100 0.100 0.000 0.985 22 R CB -0.214 30.005 30.300 -0.135 0.000 0.880 22 R HN 0.202 nan 8.270 nan 0.000 0.451 23 A N 0.264 123.222 122.820 0.230 0.000 2.072 23 A HA 0.198 4.517 4.320 -0.001 0.000 0.216 23 A C 2.024 179.718 177.584 0.182 0.000 1.156 23 A CA 1.114 53.303 52.037 0.255 0.000 0.701 23 A CB 0.032 19.143 19.000 0.185 0.000 0.816 23 A HN 0.283 nan 8.150 nan 0.000 0.458 24 A N -1.353 121.554 122.820 0.144 0.000 1.973 24 A HA 0.162 4.481 4.320 -0.001 0.000 0.210 24 A C 2.155 179.783 177.584 0.074 0.000 1.200 24 A CA 1.580 53.667 52.037 0.083 0.000 0.707 24 A CB -0.684 18.350 19.000 0.057 0.000 0.862 24 A HN 0.320 nan 8.150 nan 0.000 0.461 25 T N -0.190 114.441 114.554 0.127 0.000 2.668 25 T HA -0.122 4.228 4.350 -0.001 0.000 0.262 25 T C 1.659 176.445 174.700 0.143 0.000 1.045 25 T CA 1.656 63.830 62.100 0.123 0.000 1.152 25 T CB -0.498 68.460 68.868 0.150 0.000 0.864 25 T HN 0.394 nan 8.240 nan 0.000 0.419 26 F N 3.247 123.247 119.950 0.085 0.000 2.091 26 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 26 F C -1.038 174.782 175.800 0.033 0.000 1.103 26 F CA 1.026 59.071 58.000 0.075 0.000 1.228 26 F CB -1.376 37.693 39.000 0.115 0.000 0.984 26 F HN 0.159 nan 8.300 nan 0.000 0.477 27 P HA -0.197 nan 4.420 nan 0.000 0.214 27 P C 2.190 179.355 177.300 -0.225 0.000 1.163 27 P CA 1.922 64.928 63.100 -0.157 0.000 0.883 27 P CB -0.126 31.550 31.700 -0.039 0.000 0.788 28 L N -1.069 120.048 121.223 -0.178 0.000 2.083 28 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 28 L C 2.635 179.468 176.870 -0.062 0.000 1.083 28 L CA 1.589 56.310 54.840 -0.197 0.000 0.752 28 L CB -0.862 41.071 42.059 -0.210 0.000 0.899 28 L HN 0.041 nan 8.230 nan 0.000 0.433 29 Q N -0.531 119.217 119.800 -0.087 0.000 2.084 29 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 29 Q C 2.327 178.243 176.000 -0.141 0.000 0.978 29 Q CA 1.999 57.760 55.803 -0.070 0.000 0.844 29 Q CB -0.262 28.448 28.738 -0.046 0.000 0.898 29 Q HN 0.589 nan 8.270 nan 0.000 0.426 30 V N -1.681 118.050 119.914 -0.305 0.000 2.626 30 V HA -0.119 4.000 4.120 -0.001 0.000 0.252 30 V C 1.724 177.722 176.094 -0.161 0.000 1.067 30 V CA 1.321 63.449 62.300 -0.288 0.000 1.081 30 V CB -0.521 31.017 31.823 -0.476 0.000 0.686 30 V HN 0.272 nan 8.190 nan 0.000 0.468 31 L N 1.332 122.474 121.223 -0.136 0.000 2.610 31 L HA 0.384 4.724 4.340 -0.001 0.000 0.232 31 L C 1.844 178.713 176.870 -0.002 0.000 1.149 31 L CA 0.810 55.598 54.840 -0.087 0.000 0.872 31 L CB -0.571 41.380 42.059 -0.180 0.000 0.992 31 L HN 0.687 nan 8.230 nan 0.000 0.447 32 G N -0.781 108.004 108.800 -0.026 0.000 2.141 32 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.231 32 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.231 32 G C -0.037 174.730 174.900 -0.222 0.000 0.984 32 G CA -0.546 44.480 45.100 -0.123 0.000 0.660 32 G HN 0.139 nan 8.290 nan 0.000 0.525 33 F N 0.592 120.448 119.950 -0.156 0.000 2.399 33 F HA 0.649 5.176 4.527 -0.001 0.000 0.334 33 F C 0.622 176.373 175.800 -0.081 0.000 1.097 33 F CA -1.339 56.577 58.000 -0.140 0.000 1.076 33 F CB 1.551 40.435 39.000 -0.194 0.000 1.162 33 F HN 0.034 nan 8.300 nan 0.000 0.495 34 E N 1.913 122.172 120.200 0.098 0.000 2.152 34 E HA 0.416 4.765 4.350 -0.001 0.000 0.285 34 E C -1.418 175.267 176.600 0.141 0.000 1.043 34 E CA -0.142 56.307 56.400 0.082 0.000 0.839 34 E CB 0.667 30.393 29.700 0.044 0.000 1.069 34 E HN 0.354 nan 8.360 nan 0.000 0.399 35 V N 5.304 125.290 119.914 0.120 0.000 2.357 35 V HA 0.269 4.388 4.120 -0.001 0.000 0.284 35 V C -0.719 175.452 176.094 0.129 0.000 1.018 35 V CA -0.931 61.443 62.300 0.123 0.000 0.841 35 V CB 1.596 33.470 31.823 0.084 0.000 0.991 35 V HN 0.640 nan 8.190 nan 0.000 0.437 36 D N 4.258 124.761 120.400 0.171 0.000 2.274 36 D HA 0.636 5.275 4.640 -0.001 0.000 0.239 36 D C 0.046 176.404 176.300 0.096 0.000 1.104 36 D CA 0.168 54.266 54.000 0.163 0.000 0.840 36 D CB 1.871 42.848 40.800 0.295 0.000 1.100 36 D HN 0.716 nan 8.370 nan 0.000 0.477 37 A N 2.458 125.325 122.820 0.078 0.000 2.287 37 A HA 0.544 4.864 4.320 -0.001 0.000 0.317 37 A C -0.491 177.127 177.584 0.057 0.000 1.220 37 A CA -0.675 51.401 52.037 0.065 0.000 0.835 37 A CB 0.874 19.915 19.000 0.069 0.000 1.180 37 A HN 0.369 nan 8.150 nan 0.000 0.500 38 V N 3.919 123.872 119.914 0.065 0.000 2.370 38 V HA 0.224 4.344 4.120 -0.001 0.000 0.279 38 V C -0.413 175.746 176.094 0.108 0.000 1.029 38 V CA -0.869 61.479 62.300 0.080 0.000 0.870 38 V CB 1.306 33.181 31.823 0.086 0.000 0.984 38 V HN 0.835 nan 8.190 nan 0.000 0.451 39 N N 3.109 121.865 118.700 0.093 0.000 2.437 39 N HA 0.116 4.855 4.740 -0.001 0.000 0.243 39 N C 1.299 176.888 175.510 0.131 0.000 1.041 39 N CA 0.023 53.141 53.050 0.112 0.000 0.940 39 N CB 1.718 40.249 38.487 0.074 0.000 1.133 39 N HN 0.789 nan 8.380 nan 0.000 0.506 40 S N 0.718 116.501 115.700 0.138 0.000 2.442 40 S HA -0.056 4.413 4.470 -0.001 0.000 0.236 40 S C 0.969 175.557 174.600 -0.020 0.000 1.007 40 S CA 0.718 58.945 58.200 0.045 0.000 0.965 40 S CB -0.316 62.806 63.200 -0.131 0.000 0.773 40 S HN 0.421 nan 8.310 nan 0.000 0.504 41 V N -2.750 117.208 119.914 0.074 0.000 3.258 41 V HA 0.675 4.795 4.120 -0.001 0.000 0.299 41 V C -1.610 174.593 176.094 0.183 0.000 1.376 41 V CA -1.143 61.239 62.300 0.136 0.000 1.063 41 V CB 1.839 33.827 31.823 0.274 0.000 1.103 41 V HN 0.231 nan 8.190 nan 0.000 0.451 42 Q N 0.806 120.690 119.800 0.139 0.000 2.350 42 Q HA 0.656 4.995 4.340 -0.001 0.000 0.255 42 Q C -2.433 173.551 176.000 -0.026 0.000 0.951 42 Q CA -0.338 55.546 55.803 0.136 0.000 0.751 42 Q CB 1.627 30.421 28.738 0.092 0.000 1.296 42 Q HN 0.736 nan 8.270 nan 0.000 0.453 43 F N 0.221 120.161 119.950 -0.016 0.000 2.594 43 F HA 0.346 4.872 4.527 -0.001 0.000 0.335 43 F C 1.530 177.281 175.800 -0.080 0.000 1.058 43 F CA -0.185 57.795 58.000 -0.032 0.000 0.981 43 F CB 2.003 40.969 39.000 -0.056 0.000 1.289 43 F HN 0.677 nan 8.300 nan 0.000 0.490 44 S N 0.318 116.090 115.700 0.120 0.000 2.406 44 S HA 0.013 4.483 4.470 -0.001 0.000 0.228 44 S C 0.035 174.556 174.600 -0.133 0.000 1.020 44 S CA 1.205 59.394 58.200 -0.017 0.000 0.965 44 S CB -0.816 62.377 63.200 -0.011 0.000 0.798 44 S HN 0.814 nan 8.310 nan 0.000 0.488 45 N N -0.705 117.912 118.700 -0.139 0.000 3.261 45 N HA 0.356 5.095 4.740 -0.001 0.000 0.248 45 N C -1.014 174.332 175.510 -0.274 0.000 1.498 45 N CA -0.797 52.022 53.050 -0.383 0.000 0.884 45 N CB 0.207 38.138 38.487 -0.927 0.000 1.428 45 N HN 0.382 nan 8.380 nan 0.000 0.517 46 H N -2.774 116.177 119.070 -0.197 0.000 2.509 46 H HA 0.409 4.965 4.556 -0.001 0.000 0.359 46 H C 0.973 176.164 175.328 -0.230 0.000 1.253 46 H CA 0.118 56.034 56.048 -0.220 0.000 1.373 46 H CB 0.299 29.989 29.762 -0.120 0.000 1.555 46 H HN 0.760 nan 8.280 nan 0.000 0.586 47 T N -2.742 111.650 114.554 -0.271 0.000 3.155 47 T HA 0.021 4.371 4.350 -0.001 0.000 0.264 47 T C 1.822 176.512 174.700 -0.017 0.000 1.160 47 T CA 0.390 62.120 62.100 -0.616 0.000 1.075 47 T CB -0.869 67.404 68.868 -0.992 0.000 0.921 47 T HN 0.773 nan 8.240 nan 0.000 0.533 48 G N -0.510 108.571 108.800 0.469 0.000 2.572 48 G HA2 0.160 4.120 3.960 -0.001 0.000 0.216 48 G HA3 0.160 4.120 3.960 -0.001 0.000 0.216 48 G C 0.119 175.111 174.900 0.154 0.000 1.133 48 G CA -0.311 44.965 45.100 0.295 0.000 0.791 48 G HN 0.574 nan 8.290 nan 0.000 0.538 49 Y N 0.317 120.645 120.300 0.047 0.000 2.295 49 Y HA 0.251 4.800 4.550 -0.001 0.000 0.331 49 Y C 2.004 177.998 175.900 0.157 0.000 1.311 49 Y CA -0.319 57.812 58.100 0.052 0.000 1.430 49 Y CB 1.284 39.748 38.460 0.006 0.000 1.339 49 Y HN -0.033 nan 8.280 nan 0.000 0.552 50 S N -0.747 115.068 115.700 0.192 0.000 2.402 50 S HA -0.076 4.393 4.470 -0.001 0.000 0.229 50 S C -0.005 174.401 174.600 -0.325 0.000 1.021 50 S CA 0.872 59.010 58.200 -0.103 0.000 0.974 50 S CB -0.238 62.795 63.200 -0.279 0.000 0.800 50 S HN 0.503 nan 8.310 nan 0.000 0.484 51 H N -1.460 117.718 119.070 0.181 0.000 2.894 51 H HA 0.525 5.080 4.556 -0.001 0.000 0.368 51 H C -1.061 174.424 175.328 0.263 0.000 1.181 51 H CA -0.929 55.133 56.048 0.024 0.000 1.146 51 H CB 1.638 31.392 29.762 -0.013 0.000 1.839 51 H HN 0.418 nan 8.280 nan 0.000 0.557 52 W N 0.124 121.525 121.300 0.168 0.000 3.901 52 W HA 0.570 5.230 4.660 -0.000 0.000 0.274 52 W C -2.271 174.366 176.519 0.196 0.000 1.278 52 W CA -0.879 56.544 57.345 0.130 0.000 1.235 52 W CB 0.679 30.193 29.460 0.090 0.000 1.261 52 W HN 0.309 nan 8.180 nan 0.000 0.546 53 K N 2.520 123.165 120.400 0.410 0.000 2.469 53 K HA 0.853 5.172 4.320 -0.001 0.000 0.254 53 K C -0.244 176.320 176.600 -0.059 0.000 0.939 53 K CA -0.844 55.553 56.287 0.183 0.000 0.812 53 K CB 2.660 35.175 32.500 0.025 0.000 1.301 53 K HN 1.036 nan 8.250 nan 0.000 0.433 54 G N 0.753 109.255 108.800 -0.498 0.000 2.317 54 G HA2 0.193 4.152 3.960 -0.001 0.000 0.293 54 G HA3 0.193 4.152 3.960 -0.001 0.000 0.293 54 G C -1.967 172.394 174.900 -0.899 0.000 1.287 54 G CA -0.583 43.925 45.100 -0.986 0.000 0.850 54 G HN 0.265 nan 8.290 nan 0.000 0.515 55 Q N -0.823 118.541 119.800 -0.728 0.000 2.423 55 Q HA 0.685 5.024 4.340 -0.001 0.000 0.278 55 Q C -0.727 175.167 176.000 -0.176 0.000 1.097 55 Q CA -0.715 54.886 55.803 -0.337 0.000 0.809 55 Q CB 2.547 31.181 28.738 -0.172 0.000 1.391 55 Q HN 0.534 nan 8.270 nan 0.000 0.428 56 V N 1.748 121.650 119.914 -0.020 0.000 2.630 56 V HA 0.420 4.539 4.120 -0.001 0.000 0.305 56 V C -0.317 175.792 176.094 0.026 0.000 1.046 56 V CA -0.875 61.458 62.300 0.055 0.000 0.934 56 V CB 1.739 33.619 31.823 0.094 0.000 1.003 56 V HN 0.608 nan 8.190 nan 0.000 0.451 57 L N 4.669 125.904 121.223 0.020 0.000 2.275 57 L HA 0.493 4.832 4.340 -0.001 0.000 0.288 57 L C 0.148 177.097 176.870 0.132 0.000 1.046 57 L CA 0.006 54.895 54.840 0.081 0.000 0.805 57 L CB 1.090 43.229 42.059 0.133 0.000 1.193 57 L HN 0.892 nan 8.230 nan 0.000 0.426 58 N N 1.478 120.274 118.700 0.158 0.000 2.463 58 N HA 0.191 4.931 4.740 -0.001 0.000 0.270 58 N C 0.864 176.551 175.510 0.295 0.000 1.205 58 N CA -0.035 53.138 53.050 0.205 0.000 0.974 58 N CB 0.664 39.223 38.487 0.119 0.000 1.197 58 N HN 0.574 nan 8.380 nan 0.000 0.504 59 S N -0.887 114.984 115.700 0.284 0.000 2.402 59 S HA -0.223 4.246 4.470 -0.001 0.000 0.233 59 S C 0.896 175.513 174.600 0.028 0.000 1.030 59 S CA 1.305 59.571 58.200 0.110 0.000 1.003 59 S CB -0.476 62.753 63.200 0.048 0.000 0.813 59 S HN 0.624 nan 8.310 nan 0.000 0.477 60 D N 1.475 121.909 120.400 0.057 0.000 2.149 60 D HA 0.030 4.669 4.640 -0.001 0.000 0.201 60 D C 2.059 178.385 176.300 0.043 0.000 0.972 60 D CA 1.003 55.024 54.000 0.035 0.000 0.835 60 D CB -0.273 40.548 40.800 0.036 0.000 0.966 60 D HN 0.606 nan 8.370 nan 0.000 0.476 61 E N -0.346 119.897 120.200 0.072 0.000 2.107 61 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 61 E C 1.897 178.544 176.600 0.078 0.000 0.982 61 E CA 0.199 56.645 56.400 0.076 0.000 0.809 61 E CB 0.037 29.794 29.700 0.095 0.000 0.756 61 E HN 0.120 nan 8.360 nan 0.000 0.459 62 L N 1.100 122.372 121.223 0.081 0.000 2.093 62 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 62 L C 2.198 179.064 176.870 -0.007 0.000 1.085 62 L CA 1.829 56.677 54.840 0.014 0.000 0.755 62 L CB -0.375 41.553 42.059 -0.219 0.000 0.904 62 L HN 0.063 nan 8.230 nan 0.000 0.435 63 Q N -0.651 119.143 119.800 -0.011 0.000 2.123 63 Q HA -0.239 4.100 4.340 -0.001 0.000 0.199 63 Q C 2.192 178.239 176.000 0.077 0.000 0.966 63 Q CA 1.622 57.446 55.803 0.035 0.000 0.845 63 Q CB -0.082 28.662 28.738 0.009 0.000 0.907 63 Q HN 0.710 nan 8.270 nan 0.000 0.439 64 E N -0.036 120.192 120.200 0.048 0.000 2.153 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 64 E C 1.982 178.602 176.600 0.033 0.000 0.988 64 E CA 0.740 57.160 56.400 0.034 0.000 0.811 64 E CB 0.064 29.780 29.700 0.028 0.000 0.746 64 E HN 0.379 nan 8.360 nan 0.000 0.466 65 L N -0.346 120.910 121.223 0.054 0.000 2.023 65 L HA -0.163 4.176 4.340 -0.001 0.000 0.205 65 L C 2.501 179.410 176.870 0.064 0.000 1.073 65 L CA 1.186 56.059 54.840 0.054 0.000 0.745 65 L CB -0.614 41.486 42.059 0.069 0.000 0.900 65 L HN 0.240 nan 8.230 nan 0.000 0.435 66 Y N 1.117 121.403 120.300 -0.024 0.000 2.207 66 Y HA -0.321 4.228 4.550 -0.001 0.000 0.287 66 Y C 2.091 177.982 175.900 -0.015 0.000 1.156 66 Y CA 1.837 59.923 58.100 -0.023 0.000 1.182 66 Y CB -0.335 38.092 38.460 -0.055 0.000 0.979 66 Y HN 0.225 nan 8.280 nan 0.000 0.521 67 D N -0.522 119.816 120.400 -0.103 0.000 2.144 67 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 67 D C 2.412 178.593 176.300 -0.199 0.000 0.984 67 D CA 1.645 55.537 54.000 -0.180 0.000 0.834 67 D CB -0.698 40.073 40.800 -0.048 0.000 0.955 67 D HN 0.502 nan 8.370 nan 0.000 0.465 68 G N 0.171 108.897 108.800 -0.123 0.000 2.440 68 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 68 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 68 G C 1.618 176.432 174.900 -0.144 0.000 1.154 68 G CA 0.490 45.527 45.100 -0.106 0.000 0.767 68 G HN 0.286 nan 8.290 nan 0.000 0.552 69 L N -0.287 120.836 121.223 -0.167 0.000 2.141 69 L HA 0.014 4.353 4.340 -0.001 0.000 0.209 69 L C 2.859 179.580 176.870 -0.248 0.000 1.094 69 L CA 1.028 55.775 54.840 -0.155 0.000 0.763 69 L CB -0.266 41.750 42.059 -0.072 0.000 0.908 69 L HN 0.159 nan 8.230 nan 0.000 0.437 70 K N 0.495 120.655 120.400 -0.400 0.000 2.007 70 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 70 K C 2.171 178.565 176.600 -0.344 0.000 1.047 70 K CA 1.127 57.190 56.287 -0.373 0.000 0.937 70 K CB -0.107 32.126 32.500 -0.444 0.000 0.718 70 K HN 0.206 nan 8.250 nan 0.000 0.438 71 L N 1.277 122.314 121.223 -0.310 0.000 2.043 71 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 71 L C 1.632 178.196 176.870 -0.510 0.000 1.075 71 L CA 1.130 55.766 54.840 -0.339 0.000 0.752 71 L CB -0.439 41.500 42.059 -0.201 0.000 0.891 71 L HN 0.236 nan 8.230 nan 0.000 0.432 72 N N -1.134 117.354 118.700 -0.352 0.000 2.449 72 N HA -0.064 4.675 4.740 -0.001 0.000 0.191 72 N C -0.056 175.330 175.510 -0.206 0.000 1.161 72 N CA 0.244 53.137 53.050 -0.262 0.000 0.863 72 N CB -0.055 38.359 38.487 -0.121 0.000 0.980 72 N HN 0.347 nan 8.380 nan 0.000 0.458 73 H N -1.377 117.654 119.070 -0.066 0.000 2.820 73 H HA -0.094 4.462 4.556 -0.001 0.000 0.295 73 H C 0.820 176.107 175.328 -0.067 0.000 1.187 73 H CA 0.920 56.931 56.048 -0.061 0.000 1.144 73 H CB -1.988 27.746 29.762 -0.046 0.000 1.354 73 H HN 0.187 nan 8.280 nan 0.000 0.395 74 V N -1.289 118.609 119.914 -0.026 0.000 3.214 74 V HA 0.101 4.220 4.120 -0.001 0.000 0.330 74 V C 1.335 177.368 176.094 -0.100 0.000 1.403 74 V CA 0.323 62.588 62.300 -0.058 0.000 1.143 74 V CB 0.597 32.387 31.823 -0.055 0.000 1.098 74 V HN 0.384 nan 8.190 nan 0.000 0.463 75 N N 1.797 120.472 118.700 -0.041 0.000 2.843 75 N HA 0.045 4.784 4.740 -0.001 0.000 0.284 75 N C -0.062 175.482 175.510 0.057 0.000 1.274 75 N CA -0.106 52.994 53.050 0.083 0.000 1.045 75 N CB -0.071 38.448 38.487 0.053 0.000 1.370 75 N HN 0.770 nan 8.380 nan 0.000 0.525 76 Q N 1.112 120.784 119.800 -0.213 0.000 2.400 76 Q HA 0.288 4.627 4.340 -0.001 0.000 0.255 76 Q C -1.111 174.662 176.000 -0.379 0.000 1.008 76 Q CA -0.468 55.237 55.803 -0.163 0.000 0.841 76 Q CB 0.570 29.236 28.738 -0.120 0.000 1.220 76 Q HN 0.309 nan 8.270 nan 0.000 0.474 77 Y N 0.418 120.751 120.300 0.055 0.000 2.587 77 Y HA 0.255 4.805 4.550 -0.001 0.000 0.337 77 Y C 0.899 176.826 175.900 0.045 0.000 1.065 77 Y CA -0.877 57.262 58.100 0.065 0.000 1.126 77 Y CB 1.606 40.115 38.460 0.082 0.000 1.279 77 Y HN 0.460 nan 8.280 nan 0.000 0.489 78 D N -0.200 120.342 120.400 0.237 0.000 2.379 78 D HA 0.042 4.681 4.640 -0.001 0.000 0.218 78 D C -0.693 175.558 176.300 -0.081 0.000 1.006 78 D CA 1.103 55.150 54.000 0.077 0.000 0.893 78 D CB 0.624 41.508 40.800 0.139 0.000 1.019 78 D HN 0.354 nan 8.370 nan 0.000 0.503 79 Y N -0.336 120.073 120.300 0.182 0.000 2.581 79 Y HA 0.462 5.011 4.550 -0.001 0.000 0.345 79 Y C -0.360 175.598 175.900 0.097 0.000 1.036 79 Y CA -0.993 57.190 58.100 0.138 0.000 1.042 79 Y CB 2.298 40.819 38.460 0.103 0.000 1.289 79 Y HN -0.417 nan 8.280 nan 0.000 0.471 80 V N 3.028 123.101 119.914 0.264 0.000 2.709 80 V HA 0.555 4.674 4.120 -0.001 0.000 0.308 80 V C -1.536 174.712 176.094 0.257 0.000 1.062 80 V CA -0.715 61.650 62.300 0.108 0.000 0.901 80 V CB 2.244 34.011 31.823 -0.093 0.000 1.003 80 V HN 0.521 nan 8.190 nan 0.000 0.425 81 L N 5.063 126.389 121.223 0.173 0.000 2.439 81 L HA 0.899 5.238 4.340 -0.001 0.000 0.270 81 L C -0.158 176.831 176.870 0.199 0.000 0.972 81 L CA 0.311 55.272 54.840 0.202 0.000 0.836 81 L CB 2.114 44.231 42.059 0.098 0.000 1.255 81 L HN 0.898 nan 8.230 nan 0.000 0.404 82 T N 1.117 115.837 114.554 0.277 0.000 2.901 82 T HA 0.988 5.337 4.350 -0.001 0.000 0.293 82 T C -0.144 174.682 174.700 0.210 0.000 1.084 82 T CA -0.127 62.123 62.100 0.250 0.000 1.008 82 T CB 1.879 70.938 68.868 0.317 0.000 1.170 82 T HN 0.817 nan 8.240 nan 0.000 0.509 83 G N -0.372 108.553 108.800 0.209 0.000 3.321 83 G HA2 0.417 4.376 3.960 -0.001 0.000 0.169 83 G HA3 0.417 4.376 3.960 -0.001 0.000 0.169 83 G C -1.232 173.804 174.900 0.226 0.000 1.153 83 G CA -0.923 44.292 45.100 0.190 0.000 1.007 83 G HN 0.836 nan 8.290 nan 0.000 0.668 84 Y N 2.133 122.486 120.300 0.089 0.000 2.805 84 Y HA 0.384 4.933 4.550 -0.001 0.000 0.331 84 Y C -0.228 175.709 175.900 0.062 0.000 1.241 84 Y CA 1.061 59.203 58.100 0.069 0.000 1.546 84 Y CB 0.365 38.828 38.460 0.004 0.000 1.248 84 Y HN 0.313 nan 8.280 nan 0.000 0.559 85 T N 7.259 121.709 114.554 -0.174 0.000 2.956 85 T HA 0.296 4.645 4.350 -0.001 0.000 0.312 85 T C 0.065 174.607 174.700 -0.263 0.000 1.151 85 T CA -1.093 60.961 62.100 -0.075 0.000 1.024 85 T CB 1.510 70.401 68.868 0.037 0.000 1.140 85 T HN 0.682 nan 8.240 nan 0.000 0.473 86 R N 0.685 121.110 120.500 -0.125 0.000 2.535 86 R HA 0.227 4.566 4.340 -0.001 0.000 0.323 86 R C -0.889 175.387 176.300 -0.041 0.000 0.979 86 R CA -0.212 55.826 56.100 -0.103 0.000 1.120 86 R CB 0.058 30.351 30.300 -0.012 0.000 1.306 86 R HN 0.546 nan 8.270 nan 0.000 0.540 87 D N 1.974 122.357 120.400 -0.027 0.000 2.425 87 D HA 0.138 4.778 4.640 -0.001 0.000 0.240 87 D C 0.893 177.219 176.300 0.042 0.000 1.080 87 D CA -0.549 53.466 54.000 0.024 0.000 0.836 87 D CB 1.815 42.646 40.800 0.052 0.000 1.125 87 D HN 0.161 nan 8.370 nan 0.000 0.525 88 K N 1.615 122.021 120.400 0.010 0.000 2.211 88 K HA -0.093 4.226 4.320 -0.001 0.000 0.203 88 K C 1.467 178.069 176.600 0.003 0.000 1.050 88 K CA 0.750 57.022 56.287 -0.024 0.000 0.945 88 K CB 0.021 32.504 32.500 -0.029 0.000 0.732 88 K HN 0.171 nan 8.250 nan 0.000 0.451 89 S N 0.114 115.841 115.700 0.044 0.000 2.387 89 S HA -0.060 4.409 4.470 -0.001 0.000 0.226 89 S C 1.449 176.091 174.600 0.071 0.000 1.026 89 S CA 0.571 58.799 58.200 0.047 0.000 0.972 89 S CB -0.348 62.890 63.200 0.062 0.000 0.814 89 S HN 0.478 nan 8.310 nan 0.000 0.477 90 F N 1.393 121.321 119.950 -0.037 0.000 2.163 90 F HA 0.038 4.565 4.527 -0.001 0.000 0.297 90 F C 1.811 177.576 175.800 -0.059 0.000 1.094 90 F CA 0.892 58.872 58.000 -0.033 0.000 1.290 90 F CB -0.319 38.674 39.000 -0.011 0.000 1.017 90 F HN 0.205 nan 8.300 nan 0.000 0.483 91 L N 0.575 121.876 121.223 0.130 0.000 2.083 91 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 91 L C 2.386 179.198 176.870 -0.097 0.000 1.083 91 L CA 2.011 56.844 54.840 -0.012 0.000 0.752 91 L CB -1.329 40.649 42.059 -0.135 0.000 0.899 91 L HN 0.168 nan 8.230 nan 0.000 0.433 92 A N -1.349 121.416 122.820 -0.091 0.000 1.930 92 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 92 A C 2.265 179.767 177.584 -0.137 0.000 1.175 92 A CA 1.793 53.771 52.037 -0.098 0.000 0.627 92 A CB -0.588 18.371 19.000 -0.069 0.000 0.815 92 A HN 0.480 nan 8.150 nan 0.000 0.443 93 M N -0.142 119.348 119.600 -0.184 0.000 2.229 93 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 93 M C 1.784 177.897 176.300 -0.311 0.000 1.063 93 M CA 1.487 56.637 55.300 -0.249 0.000 1.114 93 M CB -0.527 31.879 32.600 -0.324 0.000 1.387 93 M HN 0.108 nan 8.290 nan 0.000 0.420 94 V N -0.962 118.761 119.914 -0.319 0.000 2.358 94 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 94 V C 2.315 178.243 176.094 -0.277 0.000 1.047 94 V CA 1.645 63.759 62.300 -0.309 0.000 1.035 94 V CB -0.802 30.899 31.823 -0.204 0.000 0.658 94 V HN 0.370 nan 8.190 nan 0.000 0.452 95 V N 0.154 119.955 119.914 -0.189 0.000 2.343 95 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 95 V C 2.293 178.287 176.094 -0.167 0.000 1.051 95 V CA 2.113 64.326 62.300 -0.145 0.000 1.036 95 V CB -0.760 31.021 31.823 -0.069 0.000 0.654 95 V HN 0.533 nan 8.190 nan 0.000 0.451 96 D N 0.306 120.604 120.400 -0.171 0.000 2.104 96 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 96 D C 2.094 178.257 176.300 -0.229 0.000 0.994 96 D CA 1.510 55.413 54.000 -0.161 0.000 0.830 96 D CB -0.286 40.426 40.800 -0.147 0.000 0.959 96 D HN 0.397 nan 8.370 nan 0.000 0.452 97 I N 0.572 120.928 120.570 -0.356 0.000 2.208 97 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 97 I C 2.411 178.299 176.117 -0.381 0.000 1.097 97 I CA 0.647 61.619 61.300 -0.546 0.000 1.363 97 I CB -0.164 37.391 38.000 -0.740 0.000 1.051 97 I HN -0.094 nan 8.210 nan 0.000 0.413 98 V N 1.265 120.980 119.914 -0.333 0.000 2.307 98 V HA -0.287 3.832 4.120 -0.001 0.000 0.245 98 V C 2.500 178.504 176.094 -0.151 0.000 1.045 98 V CA 2.180 64.308 62.300 -0.286 0.000 1.024 98 V CB -0.919 30.648 31.823 -0.427 0.000 0.651 98 V HN 0.576 nan 8.190 nan 0.000 0.449 99 Q N 0.334 120.063 119.800 -0.119 0.000 2.170 99 Q HA -0.262 4.078 4.340 -0.001 0.000 0.203 99 Q C 2.075 178.054 176.000 -0.034 0.000 0.976 99 Q CA 2.091 57.861 55.803 -0.055 0.000 0.858 99 Q CB -0.443 28.269 28.738 -0.042 0.000 0.907 99 Q HN 0.706 nan 8.270 nan 0.000 0.433 100 E N 0.954 121.125 120.200 -0.048 0.000 2.072 100 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 100 E C 1.943 178.569 176.600 0.044 0.000 0.985 100 E CA 0.791 57.197 56.400 0.009 0.000 0.801 100 E CB 0.028 29.745 29.700 0.028 0.000 0.750 100 E HN 0.402 nan 8.360 nan 0.000 0.452 101 L N 0.497 121.735 121.223 0.025 0.000 2.093 101 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 101 L C 2.454 179.353 176.870 0.048 0.000 1.085 101 L CA 1.004 55.887 54.840 0.072 0.000 0.755 101 L CB -0.188 41.910 42.059 0.065 0.000 0.904 101 L HN 0.023 nan 8.230 nan 0.000 0.435 102 K N -0.564 119.845 120.400 0.016 0.000 2.211 102 K HA -0.179 4.140 4.320 -0.001 0.000 0.203 102 K C 2.135 178.749 176.600 0.023 0.000 1.050 102 K CA 0.740 57.038 56.287 0.019 0.000 0.945 102 K CB -0.025 32.483 32.500 0.013 0.000 0.732 102 K HN 0.253 nan 8.250 nan 0.000 0.451 103 Q N 1.002 120.817 119.800 0.024 0.000 2.172 103 Q HA -0.180 4.159 4.340 -0.001 0.000 0.200 103 Q C 1.904 177.922 176.000 0.029 0.000 0.964 103 Q CA 1.454 57.272 55.803 0.024 0.000 0.855 103 Q CB 0.221 28.973 28.738 0.024 0.000 0.918 103 Q HN 0.346 nan 8.270 nan 0.000 0.444 104 Q N 0.031 119.856 119.800 0.041 0.000 2.311 104 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 104 Q C -0.207 175.813 176.000 0.034 0.000 0.954 104 Q CA 0.688 56.517 55.803 0.043 0.000 0.885 104 Q CB 0.398 29.175 28.738 0.065 0.000 0.963 104 Q HN 0.035 nan 8.270 nan 0.000 0.471 105 N N -0.731 117.989 118.700 0.034 0.000 2.701 105 N HA 0.217 4.956 4.740 -0.001 0.000 0.258 105 N C -2.635 172.886 175.510 0.019 0.000 1.262 105 N CA -1.639 51.426 53.050 0.025 0.000 0.780 105 N CB 1.595 40.100 38.487 0.030 0.000 1.380 105 N HN -0.168 nan 8.380 nan 0.000 0.548 106 P HA -0.033 nan 4.420 nan 0.000 0.222 106 P C 0.988 178.293 177.300 0.008 0.000 1.147 106 P CA 0.804 63.912 63.100 0.013 0.000 0.790 106 P CB 0.379 32.087 31.700 0.013 0.000 0.780 107 R N -0.897 119.603 120.500 0.000 0.000 2.299 107 R HA 0.130 4.469 4.340 -0.001 0.000 0.197 107 R C 0.756 177.028 176.300 -0.047 0.000 0.971 107 R CA -0.158 55.934 56.100 -0.013 0.000 1.030 107 R CB -1.060 29.235 30.300 -0.009 0.000 0.932 107 R HN 0.151 nan 8.270 nan 0.000 0.477 108 L N 0.827 122.028 121.223 -0.036 0.000 2.525 108 L HA 0.053 4.392 4.340 -0.001 0.000 0.278 108 L C -0.793 176.030 176.870 -0.078 0.000 1.218 108 L CA 0.135 54.935 54.840 -0.067 0.000 0.878 108 L CB 0.752 42.811 42.059 0.000 0.000 1.127 108 L HN -0.175 nan 8.230 nan 0.000 0.492 109 V N 6.266 126.063 119.914 -0.195 0.000 2.384 109 V HA 0.207 4.326 4.120 -0.001 0.000 0.287 109 V C -0.606 175.576 176.094 0.146 0.000 1.020 109 V CA -0.424 61.829 62.300 -0.079 0.000 0.850 109 V CB 1.128 32.818 31.823 -0.221 0.000 0.987 109 V HN 0.643 nan 8.190 nan 0.000 0.436 110 Y N 4.884 125.211 120.300 0.045 0.000 2.385 110 Y HA 0.612 5.161 4.550 -0.001 0.000 0.341 110 Y C -0.416 175.544 175.900 0.100 0.000 0.965 110 Y CA -0.906 57.239 58.100 0.074 0.000 1.180 110 Y CB 1.484 39.969 38.460 0.043 0.000 1.139 110 Y HN 0.432 nan 8.280 nan 0.000 0.502 111 V N 7.136 127.177 119.914 0.210 0.000 2.350 111 V HA 0.194 4.313 4.120 -0.001 0.000 0.276 111 V C -0.367 175.644 176.094 -0.139 0.000 1.028 111 V CA -0.637 61.665 62.300 0.004 0.000 0.860 111 V CB 0.839 32.726 31.823 0.106 0.000 0.990 111 V HN 0.900 nan 8.190 nan 0.000 0.453 112 C N 4.751 123.863 119.300 -0.314 0.000 2.369 112 C HA 0.643 5.102 4.460 -0.001 0.000 0.322 112 C C -0.547 174.372 174.990 -0.119 0.000 1.258 112 C CA -0.550 58.317 59.018 -0.252 0.000 1.487 112 C CB 0.896 28.334 27.740 -0.503 0.000 2.165 112 C HN 0.940 nan 8.230 nan 0.000 0.483 113 D N 7.027 127.407 120.400 -0.032 0.000 2.473 113 D HA 0.370 5.009 4.640 -0.001 0.000 0.226 113 D C -2.163 174.080 176.300 -0.095 0.000 1.089 113 D CA -1.881 52.094 54.000 -0.040 0.000 0.883 113 D CB 1.305 42.124 40.800 0.033 0.000 1.029 113 D HN 0.480 nan 8.370 nan 0.000 0.517 114 P HA 0.037 nan 4.420 nan 0.000 0.256 114 P C -0.226 176.822 177.300 -0.420 0.000 1.688 114 P CA -0.311 62.382 63.100 -0.677 0.000 1.162 114 P CB 0.360 31.494 31.700 -0.944 0.000 1.870 115 V N 5.642 125.459 119.914 -0.162 0.000 2.508 115 V HA 0.203 4.322 4.120 -0.001 0.000 0.281 115 V C 0.826 176.888 176.094 -0.054 0.000 1.041 115 V CA 0.615 62.882 62.300 -0.055 0.000 1.016 115 V CB 0.115 31.969 31.823 0.052 0.000 0.984 115 V HN 0.481 nan 8.190 nan 0.000 0.478 116 M N 4.143 123.756 119.600 0.023 0.000 2.371 116 M HA 0.727 5.206 4.480 -0.001 0.000 0.287 116 M C 0.040 176.476 176.300 0.228 0.000 1.149 116 M CA -0.224 55.136 55.300 0.099 0.000 0.929 116 M CB 2.537 35.187 32.600 0.084 0.000 1.683 116 M HN 0.888 nan 8.290 nan 0.000 0.470 117 G N 1.687 110.611 108.800 0.208 0.000 2.316 117 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.349 117 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.349 117 G C -1.512 173.473 174.900 0.141 0.000 1.274 117 G CA -0.396 44.804 45.100 0.167 0.000 1.018 117 G HN 0.844 nan 8.290 nan 0.000 0.486 118 D N 0.276 120.714 120.400 0.064 0.000 2.870 118 D HA 0.243 4.882 4.640 -0.001 0.000 0.241 118 D C 0.613 176.941 176.300 0.046 0.000 1.234 118 D CA -0.024 54.024 54.000 0.079 0.000 0.844 118 D CB 0.108 40.923 40.800 0.026 0.000 1.051 118 D HN 0.569 nan 8.370 nan 0.000 0.469 119 Q N 0.477 120.326 119.800 0.082 0.000 2.373 119 Q HA 0.254 4.593 4.340 -0.001 0.000 0.255 119 Q C 0.048 176.014 176.000 -0.057 0.000 0.980 119 Q CA -0.287 55.538 55.803 0.036 0.000 0.882 119 Q CB 1.092 29.899 28.738 0.115 0.000 1.249 119 Q HN 0.159 nan 8.270 nan 0.000 0.438 120 R N 1.990 122.410 120.500 -0.132 0.000 2.438 120 R HA 0.192 4.531 4.340 -0.001 0.000 0.287 120 R C -0.423 175.668 176.300 -0.348 0.000 1.077 120 R CA 0.089 56.046 56.100 -0.237 0.000 1.034 120 R CB 0.325 30.477 30.300 -0.247 0.000 0.993 120 R HN 0.743 nan 8.270 nan 0.000 0.459 121 N N -0.936 117.468 118.700 -0.492 0.000 3.316 121 N HA 0.337 5.076 4.740 -0.001 0.000 0.300 121 N C -0.156 175.012 175.510 -0.569 0.000 1.567 121 N CA -0.961 51.697 53.050 -0.654 0.000 0.821 121 N CB 0.787 38.468 38.487 -1.344 0.000 1.748 121 N HN 0.332 nan 8.380 nan 0.000 0.603 122 G N -1.695 106.769 108.800 -0.559 0.000 3.575 122 G HA2 0.160 4.120 3.960 -0.001 0.000 0.273 122 G HA3 0.160 4.120 3.960 -0.001 0.000 0.273 122 G C -0.369 174.177 174.900 -0.590 0.000 1.053 122 G CA -0.270 44.563 45.100 -0.444 0.000 0.803 122 G HN 0.550 nan 8.290 nan 0.000 0.528 123 E N 0.543 120.297 120.200 -0.744 0.000 2.496 123 E HA 0.250 4.600 4.350 -0.001 0.000 0.202 123 E C 1.494 177.485 176.600 -1.014 0.000 1.021 123 E CA -0.108 55.889 56.400 -0.673 0.000 1.015 123 E CB 0.507 30.059 29.700 -0.247 0.000 1.102 123 E HN 0.301 nan 8.360 nan 0.000 0.452 124 G N 1.625 109.461 108.800 -1.607 0.000 2.225 124 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.272 124 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.272 124 G C 0.419 175.081 174.900 -0.395 0.000 0.996 124 G CA 0.586 44.963 45.100 -1.205 0.000 0.710 124 G HN 0.483 nan 8.290 nan 0.000 0.522 125 A N -0.786 121.769 122.820 -0.442 0.000 2.295 125 A HA 0.832 5.151 4.320 -0.001 0.000 0.318 125 A C 1.116 178.569 177.584 -0.218 0.000 1.134 125 A CA -0.163 51.737 52.037 -0.228 0.000 0.827 125 A CB 0.575 19.496 19.000 -0.132 0.000 1.136 125 A HN 0.161 nan 8.150 nan 0.000 0.493 126 M N 0.034 119.529 119.600 -0.174 0.000 2.465 126 M HA 0.194 4.673 4.480 -0.001 0.000 0.249 126 M C -0.705 175.649 176.300 0.089 0.000 1.130 126 M CA 0.906 56.198 55.300 -0.012 0.000 1.067 126 M CB -0.908 31.782 32.600 0.150 0.000 1.394 126 M HN 0.780 nan 8.290 nan 0.000 0.483 127 Y N -3.979 116.378 120.300 0.095 0.000 2.702 127 Y HA 0.567 5.117 4.550 -0.001 0.000 0.336 127 Y C -1.216 174.747 175.900 0.105 0.000 1.203 127 Y CA -2.027 56.131 58.100 0.096 0.000 1.072 127 Y CB 0.393 38.892 38.460 0.065 0.000 1.327 127 Y HN -0.322 nan 8.280 nan 0.000 0.456 128 V N 2.730 122.820 119.914 0.295 0.000 2.370 128 V HA 0.443 4.562 4.120 -0.001 0.000 0.279 128 V C -2.261 173.974 176.094 0.235 0.000 1.029 128 V CA -1.970 60.410 62.300 0.133 0.000 0.870 128 V CB 1.099 32.914 31.823 -0.013 0.000 0.984 128 V HN 0.616 nan 8.190 nan 0.000 0.451 129 P HA 0.016 nan 4.420 nan 0.000 0.261 129 P C 0.197 177.566 177.300 0.116 0.000 1.173 129 P CA 0.199 63.414 63.100 0.191 0.000 0.760 129 P CB 0.486 32.262 31.700 0.127 0.000 0.783 130 D N 1.609 122.066 120.400 0.095 0.000 2.221 130 D HA -0.167 4.472 4.640 -0.001 0.000 0.204 130 D C 1.199 177.529 176.300 0.049 0.000 0.982 130 D CA 1.195 55.234 54.000 0.066 0.000 0.857 130 D CB -0.415 40.410 40.800 0.042 0.000 0.934 130 D HN 0.559 nan 8.370 nan 0.000 0.475 131 D N 0.093 120.519 120.400 0.044 0.000 2.371 131 D HA -0.109 4.530 4.640 -0.001 0.000 0.234 131 D C 1.697 178.004 176.300 0.011 0.000 1.049 131 D CA 0.086 54.102 54.000 0.026 0.000 0.907 131 D CB -0.045 40.771 40.800 0.025 0.000 0.891 131 D HN 0.218 nan 8.370 nan 0.000 0.531 132 L N -0.076 121.157 121.223 0.017 0.000 2.249 132 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 132 L C 2.228 179.108 176.870 0.018 0.000 1.090 132 L CA 0.204 55.029 54.840 -0.025 0.000 0.802 132 L CB -0.310 41.733 42.059 -0.026 0.000 0.947 132 L HN 0.016 nan 8.230 nan 0.000 0.453 133 L N 1.587 122.857 121.223 0.078 0.000 1.997 133 L HA -0.167 4.173 4.340 -0.001 0.000 0.216 133 L C -0.609 176.305 176.870 0.074 0.000 1.074 133 L CA 2.376 57.277 54.840 0.101 0.000 0.763 133 L CB -1.732 40.351 42.059 0.040 0.000 0.890 133 L HN 0.178 nan 8.230 nan 0.000 0.434 134 P HA -0.110 nan 4.420 nan 0.000 0.225 134 P C 1.794 179.100 177.300 0.010 0.000 1.148 134 P CA 1.302 64.413 63.100 0.018 0.000 0.779 134 P CB -0.002 31.703 31.700 0.007 0.000 0.780 135 V N -1.404 118.499 119.914 -0.020 0.000 2.407 135 V HA -0.185 3.935 4.120 -0.001 0.000 0.245 135 V C 2.512 178.580 176.094 -0.044 0.000 1.041 135 V CA 1.426 63.683 62.300 -0.071 0.000 1.040 135 V CB -1.462 30.261 31.823 -0.166 0.000 0.671 135 V HN -0.007 nan 8.190 nan 0.000 0.455 136 Y N 0.480 120.776 120.300 -0.006 0.000 2.145 136 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 136 Y C 2.904 178.795 175.900 -0.016 0.000 1.145 136 Y CA 1.689 59.783 58.100 -0.010 0.000 1.148 136 Y CB -0.137 38.305 38.460 -0.030 0.000 0.981 136 Y HN 0.054 nan 8.280 nan 0.000 0.507 137 R N 0.136 120.726 120.500 0.151 0.000 2.094 137 R HA -0.220 4.119 4.340 -0.001 0.000 0.239 137 R C 1.934 178.264 176.300 0.050 0.000 1.137 137 R CA 2.229 58.370 56.100 0.067 0.000 0.943 137 R CB -0.263 30.058 30.300 0.035 0.000 0.850 137 R HN 0.465 nan 8.270 nan 0.000 0.433 138 E N -0.740 119.485 120.200 0.041 0.000 2.216 138 E HA -0.004 4.345 4.350 -0.001 0.000 0.192 138 E C 1.769 178.387 176.600 0.030 0.000 0.973 138 E CA 0.499 56.916 56.400 0.028 0.000 0.851 138 E CB 0.412 30.121 29.700 0.015 0.000 0.804 138 E HN 0.124 nan 8.360 nan 0.000 0.477 139 K N 0.072 120.492 120.400 0.032 0.000 2.306 139 K HA 0.109 4.428 4.320 -0.001 0.000 0.200 139 K C 2.119 178.761 176.600 0.069 0.000 1.083 139 K CA 0.434 56.739 56.287 0.030 0.000 0.959 139 K CB 0.373 32.871 32.500 -0.003 0.000 0.994 139 K HN -0.032 nan 8.250 nan 0.000 0.492 140 V N 1.564 121.542 119.914 0.107 0.000 2.255 140 V HA -0.167 3.953 4.120 -0.001 0.000 0.243 140 V C 2.451 178.653 176.094 0.180 0.000 1.038 140 V CA 1.344 63.766 62.300 0.204 0.000 1.008 140 V CB -0.493 31.527 31.823 0.329 0.000 0.645 140 V HN -0.071 nan 8.190 nan 0.000 0.449 141 V N 0.543 120.533 119.914 0.128 0.000 2.332 141 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 141 V C 0.033 176.154 176.094 0.044 0.000 1.055 141 V CA 2.432 64.761 62.300 0.048 0.000 1.038 141 V CB -1.923 29.911 31.823 0.020 0.000 0.651 141 V HN 0.502 nan 8.190 nan 0.000 0.450 142 P HA -0.068 nan 4.420 nan 0.000 0.222 142 P C 1.581 178.924 177.300 0.073 0.000 1.147 142 P CA 1.110 64.242 63.100 0.054 0.000 0.790 142 P CB 0.029 31.757 31.700 0.047 0.000 0.780 143 V N -1.650 118.332 119.914 0.113 0.000 3.471 143 V HA 0.183 4.303 4.120 -0.001 0.000 0.258 143 V C 1.188 177.427 176.094 0.242 0.000 1.192 143 V CA 0.295 62.695 62.300 0.167 0.000 1.116 143 V CB -0.908 31.029 31.823 0.189 0.000 0.792 143 V HN 0.016 nan 8.190 nan 0.000 0.459 144 A N 0.411 123.303 122.820 0.120 0.000 2.425 144 A HA 0.248 4.567 4.320 -0.001 0.000 0.249 144 A C 0.820 178.387 177.584 -0.028 0.000 1.084 144 A CA -0.015 51.958 52.037 -0.107 0.000 0.781 144 A CB 0.135 18.942 19.000 -0.321 0.000 1.019 144 A HN 0.354 nan 8.150 nan 0.000 0.490 145 D N 0.675 121.062 120.400 -0.022 0.000 2.379 145 D HA 0.191 4.830 4.640 -0.001 0.000 0.218 145 D C -0.021 176.293 176.300 0.024 0.000 1.006 145 D CA 1.105 55.127 54.000 0.036 0.000 0.893 145 D CB 0.421 41.268 40.800 0.079 0.000 1.019 145 D HN 0.515 nan 8.370 nan 0.000 0.503 146 I N 2.020 122.577 120.570 -0.022 0.000 2.534 146 I HA 0.306 4.475 4.170 -0.001 0.000 0.288 146 I C -0.748 175.327 176.117 -0.069 0.000 1.077 146 I CA -0.840 60.459 61.300 -0.002 0.000 1.051 146 I CB 2.500 40.533 38.000 0.055 0.000 1.234 146 I HN -0.196 nan 8.210 nan 0.000 0.425 147 I N 2.223 122.755 120.570 -0.063 0.000 2.569 147 I HA 0.619 4.788 4.170 -0.001 0.000 0.296 147 I C 0.166 176.255 176.117 -0.046 0.000 1.028 147 I CA -0.460 60.783 61.300 -0.095 0.000 1.082 147 I CB 2.303 40.221 38.000 -0.137 0.000 1.264 147 I HN 0.575 nan 8.210 nan 0.000 0.429 148 T N 1.433 115.962 114.554 -0.041 0.000 3.438 148 T HA 0.451 4.800 4.350 -0.001 0.000 0.244 148 T C -2.347 172.304 174.700 -0.082 0.000 1.269 148 T CA -1.546 60.547 62.100 -0.011 0.000 1.371 148 T CB -0.202 68.724 68.868 0.097 0.000 1.002 148 T HN 0.519 nan 8.240 nan 0.000 0.637 149 P HA 0.241 nan 4.420 nan 0.000 0.274 149 P C -0.427 176.805 177.300 -0.114 0.000 1.237 149 P CA -0.313 62.707 63.100 -0.132 0.000 0.793 149 P CB 0.899 32.504 31.700 -0.158 0.000 0.977 150 N N 0.068 118.715 118.700 -0.089 0.000 2.491 150 N HA 0.085 4.824 4.740 -0.001 0.000 0.279 150 N C 1.206 176.690 175.510 -0.044 0.000 1.236 150 N CA -0.595 52.415 53.050 -0.067 0.000 0.982 150 N CB -0.106 38.365 38.487 -0.027 0.000 1.194 150 N HN 0.432 nan 8.380 nan 0.000 0.582 151 Q N -1.137 118.652 119.800 -0.019 0.000 2.061 151 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 151 Q C 1.465 177.471 176.000 0.012 0.000 0.984 151 Q CA 1.511 57.306 55.803 -0.014 0.000 0.846 151 Q CB -0.266 28.471 28.738 -0.001 0.000 0.902 151 Q HN 0.669 nan 8.270 nan 0.000 0.421 152 F N 1.621 121.527 119.950 -0.074 0.000 2.126 152 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 152 F C 1.711 177.468 175.800 -0.072 0.000 1.096 152 F CA 1.999 59.959 58.000 -0.067 0.000 1.255 152 F CB -0.108 38.859 39.000 -0.054 0.000 0.997 152 F HN 0.145 nan 8.300 nan 0.000 0.479 153 E N 0.220 120.291 120.200 -0.214 0.000 2.072 153 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 153 E C 2.412 178.833 176.600 -0.298 0.000 0.985 153 E CA 0.971 57.176 56.400 -0.325 0.000 0.801 153 E CB -0.468 29.126 29.700 -0.176 0.000 0.750 153 E HN 0.488 nan 8.360 nan 0.000 0.452 154 A N 1.534 124.229 122.820 -0.208 0.000 1.902 154 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 154 A C 1.940 179.414 177.584 -0.183 0.000 1.181 154 A CA 1.510 53.443 52.037 -0.174 0.000 0.623 154 A CB -0.408 18.514 19.000 -0.130 0.000 0.818 154 A HN 0.157 nan 8.150 nan 0.000 0.443 155 E N -0.277 119.799 120.200 -0.208 0.000 2.110 155 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 155 E C 1.929 178.392 176.600 -0.227 0.000 0.988 155 E CA 1.137 57.419 56.400 -0.196 0.000 0.804 155 E CB -0.248 29.343 29.700 -0.181 0.000 0.745 155 E HN 0.650 nan 8.360 nan 0.000 0.458 156 L N 0.334 121.352 121.223 -0.341 0.000 2.072 156 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 156 L C 2.323 179.087 176.870 -0.178 0.000 1.079 156 L CA 0.780 55.444 54.840 -0.294 0.000 0.752 156 L CB -0.314 41.495 42.059 -0.415 0.000 0.906 156 L HN 0.165 nan 8.230 nan 0.000 0.436 157 L N -0.382 120.736 121.223 -0.176 0.000 2.353 157 L HA -0.132 4.207 4.340 -0.001 0.000 0.220 157 L C 2.129 178.947 176.870 -0.087 0.000 1.133 157 L CA 1.490 56.261 54.840 -0.115 0.000 0.798 157 L CB -0.625 41.356 42.059 -0.130 0.000 0.922 157 L HN 0.479 nan 8.230 nan 0.000 0.445 158 T N -6.232 108.264 114.554 -0.096 0.000 3.004 158 T HA 0.315 4.664 4.350 -0.001 0.000 0.266 158 T C 1.459 176.123 174.700 -0.059 0.000 0.986 158 T CA 0.403 62.462 62.100 -0.069 0.000 0.902 158 T CB 1.029 69.856 68.868 -0.069 0.000 1.118 158 T HN 0.304 nan 8.240 nan 0.000 0.522 159 G N 1.823 110.579 108.800 -0.072 0.000 2.257 159 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.267 159 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.267 159 G C 0.248 175.117 174.900 -0.052 0.000 0.984 159 G CA 0.408 45.474 45.100 -0.057 0.000 0.626 159 G HN 0.773 nan 8.290 nan 0.000 0.540 160 R N 0.338 120.803 120.500 -0.058 0.000 2.543 160 R HA 0.653 4.992 4.340 -0.001 0.000 0.268 160 R C 0.035 176.288 176.300 -0.079 0.000 1.067 160 R CA -0.380 55.689 56.100 -0.051 0.000 1.142 160 R CB 0.578 30.852 30.300 -0.043 0.000 1.110 160 R HN 0.179 nan 8.270 nan 0.000 0.549 161 K N 2.027 122.374 120.400 -0.089 0.000 2.324 161 K HA 0.365 4.684 4.320 -0.001 0.000 0.253 161 K C -1.074 175.384 176.600 -0.236 0.000 0.932 161 K CA -0.528 55.655 56.287 -0.173 0.000 0.799 161 K CB 1.194 33.572 32.500 -0.202 0.000 1.154 161 K HN 0.437 nan 8.250 nan 0.000 0.425 162 I N 4.576 124.999 120.570 -0.245 0.000 2.304 162 I HA 0.183 4.353 4.170 -0.001 0.000 0.291 162 I C 0.218 176.189 176.117 -0.243 0.000 1.018 162 I CA -0.347 60.846 61.300 -0.178 0.000 1.260 162 I CB 1.015 38.958 38.000 -0.096 0.000 1.390 162 I HN 0.810 nan 8.210 nan 0.000 0.475 163 H N 2.489 121.559 119.070 0.001 0.000 2.885 163 H HA 0.162 4.717 4.556 -0.001 0.000 0.260 163 H C 0.618 175.947 175.328 0.001 0.000 0.985 163 H CA 0.018 56.067 56.048 0.002 0.000 1.210 163 H CB 0.762 30.526 29.762 0.002 0.000 1.466 163 H HN 0.690 nan 8.280 nan 0.000 0.493 164 S N -1.456 114.305 115.700 0.103 0.000 2.776 164 S HA 0.105 4.574 4.470 -0.001 0.000 0.292 164 S C 0.607 175.226 174.600 0.031 0.000 1.187 164 S CA -0.906 57.329 58.200 0.059 0.000 0.834 164 S CB 2.248 65.480 63.200 0.054 0.000 1.199 164 S HN 0.186 nan 8.310 nan 0.000 0.514 165 Q N 0.008 119.821 119.800 0.021 0.000 2.172 165 Q HA -0.032 4.307 4.340 -0.001 0.000 0.200 165 Q C 1.655 177.662 176.000 0.012 0.000 0.964 165 Q CA 1.174 56.984 55.803 0.012 0.000 0.855 165 Q CB -0.123 28.620 28.738 0.008 0.000 0.918 165 Q HN 0.794 nan 8.270 nan 0.000 0.444 166 E N 0.230 120.439 120.200 0.016 0.000 2.107 166 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 166 E C 1.639 178.248 176.600 0.016 0.000 0.982 166 E CA 0.746 57.155 56.400 0.016 0.000 0.809 166 E CB 0.177 29.887 29.700 0.016 0.000 0.756 166 E HN 0.362 nan 8.360 nan 0.000 0.459 167 E N 0.123 120.335 120.200 0.021 0.000 2.077 167 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 167 E C 1.892 178.491 176.600 -0.001 0.000 0.989 167 E CA 1.033 57.443 56.400 0.016 0.000 0.800 167 E CB -0.029 29.689 29.700 0.029 0.000 0.746 167 E HN 0.235 nan 8.360 nan 0.000 0.452 168 A N 0.753 123.571 122.820 -0.004 0.000 1.858 168 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 168 A C 2.145 179.724 177.584 -0.009 0.000 1.190 168 A CA 1.228 53.256 52.037 -0.015 0.000 0.617 168 A CB -0.809 18.183 19.000 -0.013 0.000 0.827 168 A HN 0.221 nan 8.150 nan 0.000 0.443 169 L N -0.858 120.368 121.223 0.005 0.000 2.187 169 L HA -0.225 4.114 4.340 -0.001 0.000 0.213 169 L C 2.563 179.446 176.870 0.021 0.000 1.100 169 L CA 1.705 56.556 54.840 0.019 0.000 0.765 169 L CB -0.449 41.624 42.059 0.023 0.000 0.904 169 L HN 0.561 nan 8.230 nan 0.000 0.437 170 E N -0.309 119.897 120.200 0.011 0.000 2.072 170 E HA -0.159 4.190 4.350 -0.001 0.000 0.190 170 E C 2.245 178.846 176.600 0.001 0.000 0.982 170 E CA 0.907 57.314 56.400 0.011 0.000 0.803 170 E CB 0.215 29.920 29.700 0.009 0.000 0.755 170 E HN 0.228 nan 8.360 nan 0.000 0.453 171 V N 0.818 120.722 119.914 -0.016 0.000 2.379 171 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 171 V C 2.275 178.339 176.094 -0.050 0.000 1.044 171 V CA 1.436 63.713 62.300 -0.037 0.000 1.036 171 V CB -0.305 31.485 31.823 -0.056 0.000 0.664 171 V HN 0.375 nan 8.190 nan 0.000 0.453 172 M N -0.548 119.023 119.600 -0.047 0.000 2.149 172 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 172 M C 1.965 178.228 176.300 -0.061 0.000 1.064 172 M CA 1.801 57.046 55.300 -0.091 0.000 1.102 172 M CB -0.649 31.922 32.600 -0.049 0.000 1.369 172 M HN 0.317 nan 8.290 nan 0.000 0.408 173 D N 0.300 120.739 120.400 0.066 0.000 2.144 173 D HA -0.109 4.530 4.640 -0.001 0.000 0.199 173 D C 1.944 178.300 176.300 0.092 0.000 0.984 173 D CA 1.293 55.387 54.000 0.156 0.000 0.834 173 D CB -0.121 40.737 40.800 0.098 0.000 0.955 173 D HN 0.371 nan 8.370 nan 0.000 0.465 174 M N -0.125 119.490 119.600 0.025 0.000 2.117 174 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 174 M C 2.275 178.570 176.300 -0.009 0.000 1.065 174 M CA 0.969 56.273 55.300 0.007 0.000 1.114 174 M CB -0.127 32.465 32.600 -0.014 0.000 1.361 174 M HN 0.005 nan 8.290 nan 0.000 0.408 175 L N -1.171 120.016 121.223 -0.061 0.000 2.046 175 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 175 L C 2.662 179.486 176.870 -0.077 0.000 1.077 175 L CA 1.003 55.779 54.840 -0.107 0.000 0.747 175 L CB -1.004 40.939 42.059 -0.193 0.000 0.896 175 L HN 0.362 nan 8.230 nan 0.000 0.432 176 H N -0.178 118.886 119.070 -0.009 0.000 2.290 176 H HA -0.158 4.397 4.556 -0.001 0.000 0.298 176 H C 2.617 177.945 175.328 0.000 0.000 1.087 176 H CA 1.947 57.994 56.048 -0.002 0.000 1.291 176 H CB -0.507 29.255 29.762 0.001 0.000 1.369 176 H HN 0.404 nan 8.280 nan 0.000 0.492 177 S N 0.533 116.315 115.700 0.136 0.000 2.420 177 S HA -0.186 4.284 4.470 -0.001 0.000 0.237 177 S C 2.136 176.765 174.600 0.047 0.000 1.023 177 S CA 1.416 59.659 58.200 0.072 0.000 0.991 177 S CB -0.506 62.723 63.200 0.049 0.000 0.792 177 S HN 0.314 nan 8.310 nan 0.000 0.488 178 M N 0.645 120.266 119.600 0.035 0.000 2.492 178 M HA 0.219 4.698 4.480 -0.001 0.000 0.262 178 M C 1.897 178.214 176.300 0.029 0.000 1.090 178 M CA 0.980 56.292 55.300 0.021 0.000 1.110 178 M CB 0.023 32.624 32.600 0.001 0.000 1.407 178 M HN 0.705 nan 8.290 nan 0.000 0.470 179 G N -0.444 108.382 108.800 0.042 0.000 4.386 179 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.185 179 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.185 179 G C -2.425 172.512 174.900 0.062 0.000 1.725 179 G CA -0.734 44.395 45.100 0.048 0.000 0.941 179 G HN 0.227 nan 8.290 nan 0.000 0.315 180 P HA 0.256 nan 4.420 nan 0.000 0.262 180 P C -0.475 176.923 177.300 0.164 0.000 1.199 180 P CA 0.353 63.484 63.100 0.051 0.000 0.763 180 P CB 1.021 32.705 31.700 -0.026 0.000 0.790 181 D N 1.297 121.794 120.400 0.162 0.000 2.312 181 D HA -0.012 4.628 4.640 -0.001 0.000 0.211 181 D C 0.163 176.632 176.300 0.282 0.000 0.964 181 D CA 1.309 55.432 54.000 0.206 0.000 0.877 181 D CB 0.279 41.138 40.800 0.098 0.000 0.924 181 D HN 0.362 nan 8.370 nan 0.000 0.515 182 T N 0.234 114.911 114.554 0.205 0.000 2.879 182 T HA 0.492 4.841 4.350 -0.001 0.000 0.290 182 T C -0.334 174.399 174.700 0.055 0.000 0.993 182 T CA -0.602 61.606 62.100 0.180 0.000 0.975 182 T CB 2.775 71.719 68.868 0.127 0.000 0.981 182 T HN -0.346 nan 8.240 nan 0.000 0.439 183 V N 3.047 122.961 119.914 0.001 0.000 2.876 183 V HA 0.779 4.898 4.120 -0.001 0.000 0.312 183 V C -0.836 175.249 176.094 -0.015 0.000 1.085 183 V CA -0.769 61.472 62.300 -0.098 0.000 0.945 183 V CB 2.340 33.987 31.823 -0.294 0.000 1.017 183 V HN 0.740 nan 8.190 nan 0.000 0.428 184 V N 4.946 124.856 119.914 -0.006 0.000 2.610 184 V HA 0.439 4.558 4.120 -0.001 0.000 0.298 184 V C -0.509 175.568 176.094 -0.029 0.000 1.067 184 V CA -0.301 62.017 62.300 0.030 0.000 0.894 184 V CB 1.895 33.803 31.823 0.142 0.000 1.015 184 V HN 0.720 nan 8.190 nan 0.000 0.432 185 I N 4.531 125.073 120.570 -0.047 0.000 2.308 185 I HA 0.131 4.300 4.170 -0.001 0.000 0.293 185 I C 1.842 177.892 176.117 -0.113 0.000 1.078 185 I CA 0.017 61.269 61.300 -0.080 0.000 1.292 185 I CB 1.511 39.473 38.000 -0.062 0.000 1.423 185 I HN 0.861 nan 8.210 nan 0.000 0.493 186 T N 1.125 115.558 114.554 -0.202 0.000 2.881 186 T HA -0.072 4.277 4.350 -0.001 0.000 0.270 186 T C 0.699 175.262 174.700 -0.228 0.000 1.068 186 T CA 0.822 62.707 62.100 -0.357 0.000 1.131 186 T CB -0.125 68.402 68.868 -0.568 0.000 0.871 186 T HN 0.632 nan 8.240 nan 0.000 0.479 187 S N 0.110 115.728 115.700 -0.137 0.000 2.548 187 S HA 0.606 5.076 4.470 -0.001 0.000 0.278 187 S C -0.857 173.714 174.600 -0.048 0.000 1.150 187 S CA -0.538 57.612 58.200 -0.082 0.000 0.907 187 S CB 1.908 65.061 63.200 -0.077 0.000 1.108 187 S HN 0.821 nan 8.310 nan 0.000 0.459 188 S N 1.544 117.226 115.700 -0.029 0.000 2.627 188 S HA 0.594 5.063 4.470 -0.001 0.000 0.283 188 S C -0.081 174.514 174.600 -0.008 0.000 1.127 188 S CA -0.923 57.267 58.200 -0.017 0.000 0.863 188 S CB 1.245 64.435 63.200 -0.016 0.000 1.121 188 S HN 0.545 nan 8.310 nan 0.000 0.479 189 N N 0.019 118.718 118.700 -0.003 0.000 2.494 189 N HA 0.145 4.884 4.740 -0.001 0.000 0.182 189 N C -0.045 175.470 175.510 0.008 0.000 1.076 189 N CA 0.163 53.214 53.050 0.001 0.000 0.908 189 N CB -0.838 37.653 38.487 0.005 0.000 0.967 189 N HN 0.493 nan 8.380 nan 0.000 0.449 190 L N 1.268 122.496 121.223 0.008 0.000 2.593 190 L HA -0.060 4.280 4.340 -0.001 0.000 0.287 190 L C 0.451 177.331 176.870 0.017 0.000 1.243 190 L CA 0.515 55.364 54.840 0.014 0.000 0.890 190 L CB -0.008 42.056 42.059 0.009 0.000 1.134 190 L HN 0.136 nan 8.230 nan 0.000 0.502 191 L N 3.809 125.044 121.223 0.020 0.000 2.325 191 L HA 0.166 4.506 4.340 -0.001 0.000 0.284 191 L C 0.383 177.264 176.870 0.018 0.000 1.089 191 L CA -0.140 54.714 54.840 0.022 0.000 0.836 191 L CB 0.399 42.470 42.059 0.020 0.000 1.184 191 L HN 0.692 nan 8.230 nan 0.000 0.444 192 S N 5.843 121.559 115.700 0.026 0.000 2.549 192 S HA 0.056 4.526 4.470 -0.001 0.000 0.286 192 S C -1.478 173.112 174.600 -0.017 0.000 1.314 192 S CA -0.967 57.236 58.200 0.005 0.000 1.062 192 S CB 0.880 64.094 63.200 0.023 0.000 0.865 192 S HN 0.490 nan 8.310 nan 0.000 0.498 193 P HA -0.056 nan 4.420 nan 0.000 0.219 193 P C 0.993 178.252 177.300 -0.068 0.000 1.146 193 P CA 0.720 63.795 63.100 -0.042 0.000 0.808 193 P CB 0.191 31.863 31.700 -0.046 0.000 0.779 194 R N -0.657 119.762 120.500 -0.135 0.000 2.237 194 R HA 0.292 4.632 4.340 -0.001 0.000 0.219 194 R C 1.349 177.558 176.300 -0.152 0.000 1.080 194 R CA 0.576 56.518 56.100 -0.263 0.000 0.995 194 R CB -1.024 28.922 30.300 -0.591 0.000 0.875 194 R HN 0.263 nan 8.270 nan 0.000 0.462 195 G N -2.193 106.614 108.800 0.013 0.000 2.347 195 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.321 195 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.321 195 G C -0.010 174.997 174.900 0.178 0.000 1.412 195 G CA -0.190 45.002 45.100 0.152 0.000 0.990 195 G HN 0.012 nan 8.290 nan 0.000 0.637 196 S N -1.319 114.453 115.700 0.120 0.000 2.562 196 S HA 0.124 4.594 4.470 -0.001 0.000 0.221 196 S C 0.725 175.342 174.600 0.029 0.000 0.975 196 S CA 1.391 59.631 58.200 0.066 0.000 0.918 196 S CB 0.311 63.530 63.200 0.033 0.000 0.772 196 S HN 0.439 nan 8.310 nan 0.000 0.531 197 D N 0.436 120.851 120.400 0.025 0.000 2.342 197 D HA 0.219 4.858 4.640 -0.001 0.000 0.221 197 D C -0.995 175.035 176.300 -0.450 0.000 1.101 197 D CA 0.104 53.965 54.000 -0.232 0.000 0.837 197 D CB 0.183 40.803 40.800 -0.301 0.000 0.938 197 D HN 0.437 nan 8.370 nan 0.000 0.508 198 Y N 0.147 120.374 120.300 -0.122 0.000 2.377 198 Y HA 0.397 4.946 4.550 -0.001 0.000 0.339 198 Y C 0.402 176.266 175.900 -0.061 0.000 1.011 198 Y CA -0.733 57.317 58.100 -0.082 0.000 1.093 198 Y CB 1.594 40.045 38.460 -0.014 0.000 1.201 198 Y HN -0.299 nan 8.280 nan 0.000 0.455 199 L N 4.278 125.550 121.223 0.082 0.000 2.312 199 L HA 0.461 4.800 4.340 -0.001 0.000 0.281 199 L C -0.185 176.724 176.870 0.065 0.000 1.070 199 L CA -0.426 54.438 54.840 0.041 0.000 0.805 199 L CB 1.168 43.230 42.059 0.006 0.000 1.174 199 L HN 0.588 nan 8.230 nan 0.000 0.434 200 M N 3.087 122.709 119.600 0.036 0.000 2.300 200 M HA 0.662 5.141 4.480 -0.001 0.000 0.348 200 M C -0.838 175.464 176.300 0.003 0.000 1.151 200 M CA -0.386 54.930 55.300 0.027 0.000 1.046 200 M CB 1.604 34.214 32.600 0.018 0.000 1.647 200 M HN 0.684 nan 8.290 nan 0.000 0.451 201 A N 5.293 128.117 122.820 0.008 0.000 2.371 201 A HA 0.830 5.150 4.320 -0.001 0.000 0.311 201 A C -1.737 175.853 177.584 0.010 0.000 1.068 201 A CA -0.689 51.344 52.037 -0.006 0.000 0.744 201 A CB 1.280 20.282 19.000 0.003 0.000 1.239 201 A HN 0.834 nan 8.150 nan 0.000 0.435 202 L N 1.246 122.470 121.223 0.003 0.000 2.354 202 L HA 0.805 5.144 4.340 -0.001 0.000 0.269 202 L C 0.535 177.422 176.870 0.029 0.000 1.005 202 L CA -0.114 54.735 54.840 0.015 0.000 0.819 202 L CB 2.588 44.648 42.059 0.003 0.000 1.311 202 L HN 0.889 nan 8.230 nan 0.000 0.423 203 G N 0.053 108.880 108.800 0.045 0.000 2.620 203 G HA2 0.639 4.599 3.960 -0.001 0.000 0.301 203 G HA3 0.639 4.599 3.960 -0.001 0.000 0.301 203 G C -1.796 173.151 174.900 0.078 0.000 1.347 203 G CA -0.405 44.734 45.100 0.066 0.000 0.971 203 G HN 0.439 nan 8.290 nan 0.000 0.488 204 S N -0.199 115.567 115.700 0.111 0.000 2.536 204 S HA 0.704 5.174 4.470 -0.001 0.000 0.271 204 S C -1.209 173.537 174.600 0.244 0.000 1.134 204 S CA -0.619 57.693 58.200 0.187 0.000 0.897 204 S CB 2.003 65.383 63.200 0.300 0.000 1.094 204 S HN 0.824 nan 8.310 nan 0.000 0.473 205 Q N 2.966 122.858 119.800 0.154 0.000 2.284 205 Q HA 0.471 4.810 4.340 -0.001 0.000 0.269 205 Q C -1.468 174.507 176.000 -0.043 0.000 1.026 205 Q CA -0.650 55.217 55.803 0.107 0.000 0.831 205 Q CB 1.437 30.228 28.738 0.089 0.000 1.322 205 Q HN 0.716 nan 8.270 nan 0.000 0.419 206 R N 1.548 121.975 120.500 -0.122 0.000 2.474 206 R HA 0.618 4.957 4.340 -0.001 0.000 0.295 206 R C -1.009 175.258 176.300 -0.056 0.000 0.980 206 R CA -0.448 55.553 56.100 -0.165 0.000 0.934 206 R CB 2.112 32.241 30.300 -0.284 0.000 1.101 206 R HN 0.524 nan 8.270 nan 0.000 0.469 207 T N 2.066 116.593 114.554 -0.044 0.000 2.928 207 T HA 0.212 4.561 4.350 -0.001 0.000 0.296 207 T C -0.402 174.287 174.700 -0.018 0.000 1.000 207 T CA -0.714 61.377 62.100 -0.015 0.000 0.989 207 T CB 1.488 70.355 68.868 -0.002 0.000 1.005 207 T HN 0.415 nan 8.240 nan 0.000 0.442 208 R N 2.725 123.219 120.500 -0.009 0.000 3.247 208 R HA 0.521 4.860 4.340 -0.001 0.000 0.212 208 R C 0.694 176.992 176.300 -0.004 0.000 1.604 208 R CA -0.235 55.860 56.100 -0.008 0.000 1.279 208 R CB -0.620 29.679 30.300 -0.002 0.000 1.277 208 R HN 0.769 nan 8.270 nan 0.000 0.669 215 V N 3.064 122.959 119.914 -0.032 0.000 3.214 215 V HA 0.765 4.884 4.120 -0.001 0.000 0.306 215 V C 0.399 176.461 176.094 -0.054 0.000 1.078 215 V CA -0.185 62.095 62.300 -0.033 0.000 1.077 215 V CB 1.726 33.538 31.823 -0.020 0.000 1.121 215 V HN 0.947 nan 8.190 nan 0.000 0.468 216 T N 1.887 116.414 114.554 -0.045 0.000 3.105 216 T HA 0.422 4.771 4.350 -0.001 0.000 0.321 216 T C -1.095 173.592 174.700 -0.022 0.000 1.135 216 T CA -0.610 61.456 62.100 -0.058 0.000 1.053 216 T CB 1.488 70.312 68.868 -0.074 0.000 1.133 216 T HN 0.732 nan 8.240 nan 0.000 0.463 217 Q N 2.232 122.027 119.800 -0.007 0.000 2.331 217 Q HA 0.654 4.993 4.340 -0.001 0.000 0.267 217 Q C -0.552 175.467 176.000 0.031 0.000 1.006 217 Q CA -0.855 54.955 55.803 0.012 0.000 0.818 217 Q CB 2.467 31.216 28.738 0.019 0.000 1.276 217 Q HN 0.340 nan 8.270 nan 0.000 0.450 218 R N 2.234 122.751 120.500 0.028 0.000 2.637 218 R HA 0.723 5.062 4.340 -0.001 0.000 0.291 218 R C -0.465 175.852 176.300 0.028 0.000 0.963 218 R CA -0.627 55.496 56.100 0.039 0.000 0.901 218 R CB 1.664 31.985 30.300 0.035 0.000 1.160 218 R HN 0.706 nan 8.270 nan 0.000 0.457 219 I N -2.226 118.363 120.570 0.032 0.000 3.095 219 I HA 0.669 4.838 4.170 -0.001 0.000 0.310 219 I C -1.165 174.965 176.117 0.022 0.000 1.196 219 I CA -1.242 60.072 61.300 0.022 0.000 0.985 219 I CB 2.712 40.727 38.000 0.024 0.000 1.250 219 I HN 0.509 nan 8.210 nan 0.000 0.446 220 R N 3.479 123.986 120.500 0.013 0.000 2.651 220 R HA 0.790 5.130 4.340 -0.001 0.000 0.278 220 R C -2.002 174.303 176.300 0.009 0.000 1.010 220 R CA -0.774 55.332 56.100 0.011 0.000 0.896 220 R CB 2.409 32.709 30.300 0.001 0.000 1.211 220 R HN 0.890 nan 8.270 nan 0.000 0.456 221 M N 2.757 122.368 119.600 0.017 0.000 2.386 221 M HA 0.356 4.835 4.480 -0.001 0.000 0.293 221 M C -1.184 175.136 176.300 0.033 0.000 1.120 221 M CA -0.869 54.444 55.300 0.022 0.000 0.909 221 M CB 2.637 35.263 32.600 0.043 0.000 1.661 221 M HN 0.421 nan 8.290 nan 0.000 0.452 222 E N 3.822 124.043 120.200 0.035 0.000 2.166 222 E HA 0.675 5.024 4.350 -0.001 0.000 0.275 222 E C -1.306 175.410 176.600 0.193 0.000 0.941 222 E CA -0.396 56.058 56.400 0.090 0.000 0.784 222 E CB 2.168 31.845 29.700 -0.038 0.000 1.115 222 E HN 0.630 nan 8.360 nan 0.000 0.399 223 M N 1.865 121.613 119.600 0.247 0.000 2.327 223 M HA 0.219 4.698 4.480 -0.001 0.000 0.298 223 M C -0.290 176.116 176.300 0.177 0.000 1.065 223 M CA -0.750 54.676 55.300 0.209 0.000 0.916 223 M CB 2.430 35.102 32.600 0.121 0.000 1.630 223 M HN 0.373 nan 8.290 nan 0.000 0.442 224 H N 3.535 122.595 119.070 -0.016 0.000 2.803 224 H HA 0.245 4.800 4.556 -0.001 0.000 0.330 224 H C -0.687 174.560 175.328 -0.135 0.000 1.057 224 H CA 0.524 56.364 56.048 -0.347 0.000 1.458 224 H CB 0.885 30.395 29.762 -0.421 0.000 1.470 224 H HN 0.641 nan 8.280 nan 0.000 0.560 225 K N 3.006 123.083 120.400 -0.537 0.000 2.380 225 K HA 0.152 4.472 4.320 -0.001 0.000 0.267 225 K C -0.474 176.112 176.600 -0.024 0.000 0.990 225 K CA -0.282 55.870 56.287 -0.226 0.000 0.946 225 K CB 0.814 33.157 32.500 -0.262 0.000 0.937 225 K HN 0.246 nan 8.250 nan 0.000 0.491 226 V N 1.991 121.953 119.914 0.081 0.000 2.459 226 V HA 0.015 4.135 4.120 -0.001 0.000 0.295 226 V C -0.185 175.970 176.094 0.100 0.000 1.029 226 V CA -0.602 61.794 62.300 0.160 0.000 0.874 226 V CB 1.545 33.528 31.823 0.266 0.000 0.985 226 V HN 0.721 nan 8.190 nan 0.000 0.438 227 D N 3.798 124.236 120.400 0.062 0.000 2.745 227 D HA 0.461 5.100 4.640 -0.001 0.000 0.229 227 D C 0.133 176.391 176.300 -0.070 0.000 1.088 227 D CA 0.669 54.666 54.000 -0.006 0.000 1.054 227 D CB -0.156 40.646 40.800 0.002 0.000 1.132 227 D HN 0.850 nan 8.370 nan 0.000 0.464 228 A N 0.161 122.887 122.820 -0.156 0.000 2.586 228 A HA 0.552 4.871 4.320 -0.001 0.000 0.290 228 A C -1.496 175.726 177.584 -0.603 0.000 1.086 228 A CA -0.749 51.044 52.037 -0.407 0.000 0.665 228 A CB 1.329 19.991 19.000 -0.564 0.000 1.279 228 A HN 0.021 nan 8.150 nan 0.000 0.423 229 V N 1.286 120.810 119.914 -0.651 0.000 2.357 229 V HA 0.566 4.686 4.120 -0.001 0.000 0.284 229 V C -0.970 174.743 176.094 -0.634 0.000 1.018 229 V CA -0.050 61.956 62.300 -0.490 0.000 0.841 229 V CB 0.395 32.063 31.823 -0.259 0.000 0.991 229 V HN 0.630 nan 8.190 nan 0.000 0.437 230 F N 3.363 123.281 119.950 -0.053 0.000 2.483 230 F HA 0.756 5.282 4.527 -0.001 0.000 0.329 230 F C 0.114 175.853 175.800 -0.102 0.000 1.064 230 F CA -1.014 56.953 58.000 -0.054 0.000 0.986 230 F CB 1.903 40.886 39.000 -0.029 0.000 1.218 230 F HN 0.145 nan 8.300 nan 0.000 0.484 231 V N 0.579 120.533 119.914 0.066 0.000 2.604 231 V HA 0.655 4.775 4.120 -0.001 0.000 0.305 231 V C 0.384 176.458 176.094 -0.033 0.000 1.043 231 V CA -0.264 61.949 62.300 -0.145 0.000 0.888 231 V CB 1.058 32.499 31.823 -0.637 0.000 0.995 231 V HN 1.008 nan 8.190 nan 0.000 0.429 232 G N 3.340 112.120 108.800 -0.034 0.000 2.175 232 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.244 232 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.244 232 G C 0.939 175.878 174.900 0.065 0.000 0.982 232 G CA 1.027 46.145 45.100 0.030 0.000 0.641 232 G HN 1.031 nan 8.290 nan 0.000 0.527 233 T N -1.389 113.203 114.554 0.063 0.000 2.788 233 T HA 0.106 4.455 4.350 -0.001 0.000 0.268 233 T C 2.502 177.263 174.700 0.101 0.000 1.044 233 T CA 1.919 64.061 62.100 0.069 0.000 1.139 233 T CB -0.701 68.201 68.868 0.057 0.000 0.867 233 T HN 1.252 nan 8.240 nan 0.000 0.454 234 G N 1.623 110.465 108.800 0.071 0.000 2.422 234 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 234 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 234 G C 1.358 176.339 174.900 0.136 0.000 1.146 234 G CA 0.907 46.054 45.100 0.077 0.000 0.769 234 G HN 0.499 nan 8.290 nan 0.000 0.547 235 D N 0.225 120.692 120.400 0.111 0.000 2.123 235 D HA -0.070 4.569 4.640 -0.001 0.000 0.200 235 D C 2.398 178.768 176.300 0.117 0.000 0.976 235 D CA 0.498 54.565 54.000 0.112 0.000 0.831 235 D CB -0.187 40.670 40.800 0.095 0.000 0.974 235 D HN 0.263 nan 8.370 nan 0.000 0.469 236 L N 0.305 121.601 121.223 0.123 0.000 2.083 236 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 236 L C 2.078 179.012 176.870 0.107 0.000 1.083 236 L CA 1.232 56.133 54.840 0.102 0.000 0.752 236 L CB -0.733 41.381 42.059 0.091 0.000 0.899 236 L HN -0.105 nan 8.230 nan 0.000 0.433 237 F N 0.324 120.288 119.950 0.024 0.000 2.051 237 F HA -0.208 4.319 4.527 -0.001 0.000 0.296 237 F C 2.377 178.190 175.800 0.022 0.000 1.122 237 F CA 1.969 59.987 58.000 0.030 0.000 1.201 237 F CB -0.625 38.391 39.000 0.026 0.000 0.978 237 F HN 0.142 nan 8.300 nan 0.000 0.472 238 A N 0.274 123.242 122.820 0.246 0.000 1.908 238 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 238 A C 2.354 179.912 177.584 -0.044 0.000 1.181 238 A CA 1.966 54.075 52.037 0.119 0.000 0.627 238 A CB -1.598 17.483 19.000 0.135 0.000 0.818 238 A HN 0.541 nan 8.150 nan 0.000 0.445 239 A N -0.594 122.192 122.820 -0.057 0.000 1.898 239 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 239 A C 2.260 179.684 177.584 -0.267 0.000 1.181 239 A CA 1.784 53.729 52.037 -0.153 0.000 0.620 239 A CB -0.496 18.447 19.000 -0.096 0.000 0.819 239 A HN 0.535 nan 8.150 nan 0.000 0.442 240 M N -1.286 118.184 119.600 -0.218 0.000 2.288 240 M HA -0.010 4.469 4.480 -0.001 0.000 0.266 240 M C 2.141 178.308 176.300 -0.222 0.000 1.072 240 M CA 0.902 56.052 55.300 -0.251 0.000 1.132 240 M CB -0.353 32.204 32.600 -0.072 0.000 1.386 240 M HN 0.438 nan 8.290 nan 0.000 0.432 241 L N 1.069 122.142 121.223 -0.250 0.000 2.046 241 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 241 L C 2.160 178.965 176.870 -0.108 0.000 1.077 241 L CA 1.584 56.319 54.840 -0.175 0.000 0.747 241 L CB -0.672 41.236 42.059 -0.251 0.000 0.896 241 L HN 0.264 nan 8.230 nan 0.000 0.432 242 L N -0.815 120.282 121.223 -0.209 0.000 2.012 242 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 242 L C 2.483 179.093 176.870 -0.433 0.000 1.073 242 L CA 1.779 56.440 54.840 -0.299 0.000 0.748 242 L CB -0.500 41.294 42.059 -0.442 0.000 0.891 242 L HN 0.368 nan 8.230 nan 0.000 0.431 243 A N -0.544 121.897 122.820 -0.631 0.000 1.877 243 A HA -0.258 4.061 4.320 -0.001 0.000 0.216 243 A C 1.865 179.282 177.584 -0.279 0.000 1.186 243 A CA 1.797 53.413 52.037 -0.702 0.000 0.620 243 A CB -1.306 17.131 19.000 -0.939 0.000 0.822 243 A HN 0.708 nan 8.150 nan 0.000 0.443 244 W N 0.585 121.876 121.300 -0.014 0.000 2.402 244 W HA -0.111 4.548 4.660 -0.001 0.000 0.286 244 W C 2.725 179.316 176.519 0.119 0.000 1.221 244 W CA 1.352 58.743 57.345 0.077 0.000 1.257 244 W CB -0.360 29.134 29.460 0.057 0.000 1.120 244 W HN 0.513 nan 8.180 nan 0.000 0.551 245 T N -3.310 111.411 114.554 0.278 0.000 2.867 245 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 245 T C 1.437 176.286 174.700 0.248 0.000 1.057 245 T CA 1.635 63.882 62.100 0.245 0.000 1.136 245 T CB -0.674 68.311 68.868 0.196 0.000 0.874 245 T HN 0.239 nan 8.240 nan 0.000 0.466 246 H N 1.445 120.620 119.070 0.175 0.000 2.326 246 H HA 0.140 4.695 4.556 -0.001 0.000 0.301 246 H C 2.359 177.760 175.328 0.121 0.000 1.081 246 H CA 1.553 57.732 56.048 0.219 0.000 1.334 246 H CB -0.129 29.819 29.762 0.311 0.000 1.385 246 H HN 0.070 nan 8.280 nan 0.000 0.504 247 K N -0.112 120.299 120.400 0.019 0.000 2.288 247 K HA -0.066 4.253 4.320 -0.001 0.000 0.201 247 K C -0.259 176.067 176.600 -0.457 0.000 1.048 247 K CA 0.815 56.969 56.287 -0.221 0.000 0.956 247 K CB 0.176 32.605 32.500 -0.118 0.000 0.746 247 K HN 0.555 nan 8.250 nan 0.000 0.461 248 H N 0.252 119.401 119.070 0.131 0.000 2.380 248 H HA 0.167 4.722 4.556 -0.001 0.000 0.231 248 H C -1.950 173.425 175.328 0.079 0.000 1.415 248 H CA -1.620 54.482 56.048 0.090 0.000 1.433 248 H CB 1.378 31.200 29.762 0.100 0.000 1.544 248 H HN 0.042 nan 8.280 nan 0.000 0.503 249 P HA -0.146 nan 4.420 nan 0.000 0.216 249 P C 0.620 177.977 177.300 0.096 0.000 1.150 249 P CA 1.188 64.344 63.100 0.094 0.000 0.837 249 P CB 0.655 32.380 31.700 0.040 0.000 0.786 250 N N -1.181 117.572 118.700 0.089 0.000 2.204 250 N HA 0.037 4.777 4.740 -0.001 0.000 0.219 250 N C 0.092 175.641 175.510 0.066 0.000 1.151 250 N CA 0.023 53.114 53.050 0.068 0.000 0.867 250 N CB 0.002 38.517 38.487 0.047 0.000 1.043 250 N HN 0.076 nan 8.380 nan 0.000 0.516 251 N N 1.583 120.337 118.700 0.090 0.000 2.851 251 N HA 0.117 4.856 4.740 -0.001 0.000 0.248 251 N C 0.574 176.119 175.510 0.058 0.000 1.221 251 N CA -0.306 52.778 53.050 0.056 0.000 0.847 251 N CB 0.785 39.290 38.487 0.029 0.000 1.150 251 N HN -0.004 nan 8.380 nan 0.000 0.507 252 L N 2.889 124.146 121.223 0.057 0.000 2.275 252 L HA 0.056 4.396 4.340 -0.001 0.000 0.215 252 L C 2.114 179.003 176.870 0.031 0.000 1.119 252 L CA 1.627 56.505 54.840 0.064 0.000 0.790 252 L CB -0.137 41.965 42.059 0.072 0.000 0.919 252 L HN 0.422 nan 8.230 nan 0.000 0.443 253 K N -1.113 119.287 120.400 0.001 0.000 2.001 253 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 253 K C 1.868 178.426 176.600 -0.071 0.000 1.048 253 K CA 1.888 58.159 56.287 -0.026 0.000 0.932 253 K CB -0.143 32.337 32.500 -0.034 0.000 0.715 253 K HN 0.238 nan 8.250 nan 0.000 0.437 254 V N 1.452 121.292 119.914 -0.123 0.000 2.358 254 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 254 V C 2.455 178.415 176.094 -0.224 0.000 1.047 254 V CA 1.883 64.037 62.300 -0.243 0.000 1.035 254 V CB -0.646 30.915 31.823 -0.436 0.000 0.658 254 V HN 0.513 nan 8.190 nan 0.000 0.452 255 A N -1.131 121.646 122.820 -0.072 0.000 1.883 255 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 255 A C 2.352 179.934 177.584 -0.003 0.000 1.186 255 A CA 2.385 54.469 52.037 0.078 0.000 0.624 255 A CB -1.149 17.958 19.000 0.178 0.000 0.822 255 A HN 0.578 nan 8.150 nan 0.000 0.444 256 C N -1.154 118.139 119.300 -0.011 0.000 2.457 256 C HA -0.007 4.452 4.460 -0.001 0.000 0.278 256 C C 2.652 177.610 174.990 -0.054 0.000 1.309 256 C CA 0.995 60.010 59.018 -0.005 0.000 1.735 256 C CB -1.178 26.595 27.740 0.056 0.000 1.992 256 C HN 0.699 nan 8.230 nan 0.000 0.493 257 E N 0.586 120.727 120.200 -0.098 0.000 2.085 257 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 257 E C 2.181 178.665 176.600 -0.193 0.000 0.994 257 E CA 1.263 57.588 56.400 -0.125 0.000 0.801 257 E CB -0.006 29.611 29.700 -0.139 0.000 0.743 257 E HN 0.591 nan 8.360 nan 0.000 0.453 258 K N -0.303 119.894 120.400 -0.339 0.000 2.062 258 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 258 K C 2.267 178.657 176.600 -0.350 0.000 1.051 258 K CA 1.397 57.362 56.287 -0.536 0.000 0.941 258 K CB -0.042 31.714 32.500 -1.240 0.000 0.719 258 K HN 0.041 nan 8.250 nan 0.000 0.440 259 T N 1.143 115.560 114.554 -0.230 0.000 2.708 259 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 259 T C 1.995 176.679 174.700 -0.027 0.000 1.037 259 T CA 1.231 63.305 62.100 -0.042 0.000 1.146 259 T CB -0.165 68.588 68.868 -0.192 0.000 0.865 259 T HN -0.060 nan 8.240 nan 0.000 0.435 260 V N 1.229 121.145 119.914 0.004 0.000 2.427 260 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 260 V C 2.684 178.793 176.094 0.025 0.000 1.051 260 V CA 1.557 63.912 62.300 0.091 0.000 1.048 260 V CB -0.640 31.248 31.823 0.108 0.000 0.666 260 V HN 0.423 nan 8.190 nan 0.000 0.456 261 S N 0.305 115.977 115.700 -0.046 0.000 2.348 261 S HA -0.174 4.295 4.470 -0.001 0.000 0.221 261 S C 2.295 176.852 174.600 -0.073 0.000 1.033 261 S CA 1.453 59.584 58.200 -0.114 0.000 1.010 261 S CB -0.569 62.574 63.200 -0.095 0.000 0.891 261 S HN 0.644 nan 8.310 nan 0.000 0.442 262 A N 1.326 124.191 122.820 0.076 0.000 1.903 262 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 262 A C 2.137 179.793 177.584 0.120 0.000 1.191 262 A CA 2.192 54.342 52.037 0.188 0.000 0.638 262 A CB -0.741 18.386 19.000 0.211 0.000 0.823 262 A HN 0.436 nan 8.150 nan 0.000 0.451 263 M N -1.060 118.589 119.600 0.082 0.000 2.073 263 M HA -0.198 4.282 4.480 -0.001 0.000 0.258 263 M C 2.120 178.424 176.300 0.006 0.000 1.070 263 M CA 2.333 57.670 55.300 0.062 0.000 1.103 263 M CB -0.677 31.999 32.600 0.126 0.000 1.321 263 M HN 0.690 nan 8.290 nan 0.000 0.405 264 H N -1.197 117.808 119.070 -0.108 0.000 2.352 264 H HA -0.206 4.350 4.556 -0.001 0.000 0.299 264 H C 1.905 177.151 175.328 -0.137 0.000 1.097 264 H CA 2.256 58.210 56.048 -0.157 0.000 1.311 264 H CB -0.206 29.417 29.762 -0.233 0.000 1.377 264 H HN 0.505 nan 8.280 nan 0.000 0.504 265 H N -0.131 118.950 119.070 0.019 0.000 2.353 265 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 265 H C 2.788 178.053 175.328 -0.106 0.000 1.090 265 H CA 1.335 57.359 56.048 -0.040 0.000 1.327 265 H CB -0.355 29.436 29.762 0.048 0.000 1.383 265 H HN 0.221 nan 8.280 nan 0.000 0.508 266 V N 1.475 121.407 119.914 0.030 0.000 2.295 266 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 266 V C 2.859 178.852 176.094 -0.168 0.000 1.049 266 V CA 1.363 63.630 62.300 -0.056 0.000 1.024 266 V CB -0.714 31.074 31.823 -0.058 0.000 0.648 266 V HN 0.236 nan 8.190 nan 0.000 0.447 267 L N -0.622 120.444 121.223 -0.263 0.000 2.093 267 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 267 L C 2.808 179.527 176.870 -0.252 0.000 1.085 267 L CA 1.274 55.863 54.840 -0.418 0.000 0.755 267 L CB -0.700 41.069 42.059 -0.484 0.000 0.904 267 L HN 0.326 nan 8.230 nan 0.000 0.435 268 Q N 0.096 119.745 119.800 -0.252 0.000 2.050 268 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 268 Q C 2.280 178.231 176.000 -0.082 0.000 0.980 268 Q CA 1.530 57.223 55.803 -0.183 0.000 0.840 268 Q CB -0.329 28.249 28.738 -0.266 0.000 0.898 268 Q HN 0.436 nan 8.270 nan 0.000 0.424 269 R N 0.002 120.460 120.500 -0.069 0.000 2.120 269 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 269 R C 1.944 178.230 176.300 -0.024 0.000 1.123 269 R CA 1.630 57.710 56.100 -0.033 0.000 0.975 269 R CB 0.033 30.318 30.300 -0.025 0.000 0.866 269 R HN 0.156 nan 8.270 nan 0.000 0.446 270 T N 0.967 115.495 114.554 -0.043 0.000 2.770 270 T HA -0.091 4.258 4.350 -0.001 0.000 0.263 270 T C 1.616 176.370 174.700 0.091 0.000 1.039 270 T CA 1.139 63.245 62.100 0.010 0.000 1.142 270 T CB -0.152 68.695 68.868 -0.035 0.000 0.868 270 T HN 0.147 nan 8.240 nan 0.000 0.435 271 I N 1.201 121.840 120.570 0.115 0.000 2.394 271 I HA -0.058 4.111 4.170 -0.001 0.000 0.251 271 I C 2.058 178.216 176.117 0.069 0.000 1.136 271 I CA 1.394 62.782 61.300 0.146 0.000 1.425 271 I CB -0.237 37.868 38.000 0.176 0.000 1.079 271 I HN 0.090 nan 8.210 nan 0.000 0.425 272 K N -0.691 119.731 120.400 0.038 0.000 2.026 272 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 272 K C 2.250 178.864 176.600 0.024 0.000 1.048 272 K CA 1.831 58.131 56.287 0.023 0.000 0.929 272 K CB -0.535 31.971 32.500 0.010 0.000 0.713 272 K HN 0.373 nan 8.250 nan 0.000 0.439 273 C N 0.571 119.886 119.300 0.025 0.000 2.440 273 C HA -0.037 4.423 4.460 -0.001 0.000 0.278 273 C C 2.883 177.891 174.990 0.030 0.000 1.295 273 C CA 0.685 59.717 59.018 0.024 0.000 1.738 273 C CB -0.862 26.891 27.740 0.022 0.000 1.987 273 C HN 0.544 nan 8.230 nan 0.000 0.492 274 A N 0.719 123.565 122.820 0.043 0.000 1.877 274 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 274 A C 2.155 179.752 177.584 0.022 0.000 1.186 274 A CA 1.631 53.691 52.037 0.039 0.000 0.620 274 A CB -0.455 18.579 19.000 0.055 0.000 0.822 274 A HN 0.681 nan 8.150 nan 0.000 0.443 275 K N -0.367 120.046 120.400 0.021 0.000 2.148 275 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 275 K C 2.217 178.823 176.600 0.010 0.000 1.050 275 K CA 0.906 57.200 56.287 0.012 0.000 0.942 275 K CB -0.258 32.249 32.500 0.012 0.000 0.724 275 K HN 0.452 nan 8.250 nan 0.000 0.446 276 A N 1.767 124.595 122.820 0.014 0.000 1.930 276 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 276 A C 1.792 179.382 177.584 0.011 0.000 1.175 276 A CA 1.315 53.359 52.037 0.012 0.000 0.627 276 A CB -0.080 18.928 19.000 0.013 0.000 0.815 276 A HN 0.056 nan 8.150 nan 0.000 0.443 277 K N 0.887 121.295 120.400 0.014 0.000 2.228 277 K HA 0.014 4.333 4.320 -0.001 0.000 0.202 277 K C 1.074 177.680 176.600 0.010 0.000 1.051 277 K CA 0.870 57.166 56.287 0.014 0.000 0.960 277 K CB -0.460 32.051 32.500 0.019 0.000 0.743 277 K HN 0.619 nan 8.250 nan 0.000 0.458 278 S N 0.087 115.791 115.700 0.007 0.000 2.646 278 S HA 0.520 4.989 4.470 -0.001 0.000 0.276 278 S C 0.748 175.349 174.600 0.001 0.000 1.222 278 S CA -0.663 57.538 58.200 0.002 0.000 1.014 278 S CB 1.589 64.787 63.200 -0.004 0.000 0.991 278 S HN 0.190 nan 8.310 nan 0.000 0.533 279 G N 0.349 109.149 108.800 -0.000 0.000 2.750 279 G HA2 0.254 4.214 3.960 -0.001 0.000 0.250 279 G HA3 0.254 4.214 3.960 -0.001 0.000 0.250 279 G C -0.425 174.474 174.900 -0.001 0.000 1.230 279 G CA -0.655 44.445 45.100 -0.000 0.000 0.883 279 G HN 0.828 nan 8.290 nan 0.000 0.573 280 E N -0.481 119.718 120.200 -0.001 0.000 2.338 280 E HA 0.383 4.732 4.350 -0.001 0.000 0.272 280 E C 1.107 177.705 176.600 -0.003 0.000 1.029 280 E CA 0.594 56.994 56.400 -0.001 0.000 0.872 280 E CB 0.888 30.588 29.700 -0.000 0.000 1.015 280 E HN 0.889 nan 8.360 nan 0.000 0.417 281 G N 1.936 110.733 108.800 -0.005 0.000 2.166 281 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 281 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 281 G C 0.153 175.048 174.900 -0.010 0.000 0.986 281 G CA 0.260 45.356 45.100 -0.007 0.000 0.683 281 G HN 0.370 nan 8.290 nan 0.000 0.527 282 V N 1.557 121.465 119.914 -0.010 0.000 2.394 282 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 282 V C 0.710 176.793 176.094 -0.018 0.000 1.031 282 V CA -1.010 61.282 62.300 -0.013 0.000 0.881 282 V CB 1.648 33.465 31.823 -0.010 0.000 0.982 282 V HN 0.270 nan 8.190 nan 0.000 0.451 283 K N 5.162 125.546 120.400 -0.025 0.000 2.350 283 K HA 0.299 4.618 4.320 -0.001 0.000 0.279 283 K C -2.431 174.145 176.600 -0.041 0.000 1.027 283 K CA -1.363 54.902 56.287 -0.036 0.000 0.969 283 K CB 0.549 33.023 32.500 -0.043 0.000 0.954 283 K HN 0.396 nan 8.250 nan 0.000 0.474 284 P HA -0.027 nan 4.420 nan 0.000 0.268 284 P C -0.418 176.839 177.300 -0.072 0.000 1.204 284 P CA -0.078 62.993 63.100 -0.048 0.000 0.768 284 P CB 0.676 32.350 31.700 -0.043 0.000 0.842 285 S N 3.096 118.754 115.700 -0.070 0.000 2.646 285 S HA 0.360 4.830 4.470 -0.001 0.000 0.276 285 S C -1.794 172.716 174.600 -0.150 0.000 1.222 285 S CA -1.281 56.857 58.200 -0.104 0.000 1.014 285 S CB 0.702 63.848 63.200 -0.089 0.000 0.991 285 S HN 0.189 nan 8.310 nan 0.000 0.533 286 P HA -0.164 nan 4.420 nan 0.000 0.216 286 P C 1.541 178.630 177.300 -0.352 0.000 1.154 286 P CA 2.153 65.066 63.100 -0.312 0.000 0.865 286 P CB -0.211 31.193 31.700 -0.493 0.000 0.789 287 A N -0.594 121.971 122.820 -0.425 0.000 1.933 287 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 287 A C 2.107 179.701 177.584 0.015 0.000 1.175 287 A CA 1.604 53.563 52.037 -0.129 0.000 0.628 287 A CB -1.154 17.864 19.000 0.030 0.000 0.814 287 A HN 0.266 nan 8.150 nan 0.000 0.444 288 Q N -0.752 119.039 119.800 -0.015 0.000 2.389 288 Q HA 0.204 4.543 4.340 -0.001 0.000 0.204 288 Q C 1.373 177.404 176.000 0.051 0.000 0.944 288 Q CA 0.459 56.276 55.803 0.024 0.000 0.908 288 Q CB -0.042 28.699 28.738 0.005 0.000 1.002 288 Q HN 0.607 nan 8.270 nan 0.000 0.493 289 L N 0.885 122.133 121.223 0.042 0.000 2.592 289 L HA 0.070 4.409 4.340 -0.001 0.000 0.227 289 L C 0.274 177.271 176.870 0.211 0.000 1.127 289 L CA -0.155 54.752 54.840 0.112 0.000 0.884 289 L CB 0.164 42.230 42.059 0.011 0.000 1.065 289 L HN 0.126 nan 8.230 nan 0.000 0.457 290 E N 1.665 121.982 120.200 0.195 0.000 2.452 290 E HA 0.042 4.391 4.350 -0.001 0.000 0.261 290 E C 0.019 176.736 176.600 0.196 0.000 0.987 290 E CA 0.111 56.669 56.400 0.264 0.000 0.926 290 E CB 0.841 30.718 29.700 0.296 0.000 0.934 290 E HN 0.228 nan 8.360 nan 0.000 0.452 291 L N 3.557 124.877 121.223 0.161 0.000 2.578 291 L HA -0.077 4.262 4.340 -0.001 0.000 0.279 291 L C 1.151 177.917 176.870 -0.173 0.000 1.227 291 L CA 0.228 55.051 54.840 -0.028 0.000 0.900 291 L CB 0.028 42.033 42.059 -0.090 0.000 1.144 291 L HN 0.092 nan 8.230 nan 0.000 0.496 292 R N 3.591 124.009 120.500 -0.137 0.000 3.710 292 R HA 0.047 4.386 4.340 -0.001 0.000 0.201 292 R C 0.676 176.841 176.300 -0.225 0.000 1.641 292 R CA -0.187 55.823 56.100 -0.150 0.000 1.390 292 R CB -0.187 30.072 30.300 -0.069 0.000 1.341 292 R HN 0.649 nan 8.270 nan 0.000 0.728 293 M N 0.969 120.295 119.600 -0.456 0.000 2.062 293 M HA -0.119 4.360 4.480 -0.001 0.000 0.259 293 M C 1.695 177.833 176.300 -0.269 0.000 1.076 293 M CA 1.792 56.828 55.300 -0.439 0.000 1.122 293 M CB -0.366 31.660 32.600 -0.957 0.000 1.312 293 M HN 0.183 nan 8.290 nan 0.000 0.412 294 V N 0.333 119.989 119.914 -0.431 0.000 2.392 294 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 294 V C 2.102 178.144 176.094 -0.087 0.000 1.059 294 V CA 2.010 64.078 62.300 -0.387 0.000 1.051 294 V CB -0.767 30.858 31.823 -0.330 0.000 0.658 294 V HN 0.591 nan 8.190 nan 0.000 0.455 295 Q N -0.793 118.963 119.800 -0.072 0.000 2.472 295 Q HA 0.031 4.370 4.340 -0.001 0.000 0.208 295 Q C 1.827 177.836 176.000 0.015 0.000 0.958 295 Q CA 0.737 56.530 55.803 -0.016 0.000 0.932 295 Q CB 0.044 28.767 28.738 -0.026 0.000 1.007 295 Q HN 0.503 nan 8.270 nan 0.000 0.508 296 S N -0.077 115.641 115.700 0.030 0.000 2.582 296 S HA 0.106 4.576 4.470 -0.001 0.000 0.234 296 S C 1.182 175.849 174.600 0.112 0.000 0.961 296 S CA -0.331 57.901 58.200 0.054 0.000 0.953 296 S CB 0.179 63.402 63.200 0.038 0.000 0.800 296 S HN 0.279 nan 8.310 nan 0.000 0.471 297 K N 2.344 122.845 120.400 0.168 0.000 2.034 297 K HA -0.175 4.144 4.320 -0.001 0.000 0.214 297 K C 1.543 178.200 176.600 0.094 0.000 1.051 297 K CA 1.283 57.689 56.287 0.198 0.000 0.931 297 K CB 0.012 32.662 32.500 0.250 0.000 0.715 297 K HN 0.036 nan 8.250 nan 0.000 0.446 298 K N 0.727 121.167 120.400 0.067 0.000 2.211 298 K HA -0.103 4.216 4.320 -0.001 0.000 0.203 298 K C 1.616 178.236 176.600 0.034 0.000 1.050 298 K CA 1.111 57.422 56.287 0.041 0.000 0.945 298 K CB -0.153 32.359 32.500 0.019 0.000 0.732 298 K HN 0.330 nan 8.250 nan 0.000 0.451 299 D N 0.574 120.990 120.400 0.027 0.000 2.277 299 D HA 0.012 4.651 4.640 -0.001 0.000 0.208 299 D C 1.900 178.274 176.300 0.124 0.000 0.962 299 D CA 0.532 54.542 54.000 0.018 0.000 0.865 299 D CB 0.179 40.972 40.800 -0.012 0.000 0.939 299 D HN 0.193 nan 8.370 nan 0.000 0.510 300 I N 0.707 121.353 120.570 0.126 0.000 2.400 300 I HA -0.122 4.047 4.170 -0.001 0.000 0.248 300 I C 2.140 178.377 176.117 0.201 0.000 1.109 300 I CA 0.635 62.030 61.300 0.158 0.000 1.425 300 I CB -0.002 38.050 38.000 0.087 0.000 1.094 300 I HN -0.125 nan 8.210 nan 0.000 0.425 301 E N 0.001 120.279 120.200 0.129 0.000 2.072 301 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 301 E C 0.875 177.628 176.600 0.256 0.000 0.985 301 E CA 1.012 57.497 56.400 0.141 0.000 0.801 301 E CB 0.105 29.845 29.700 0.067 0.000 0.750 301 E HN 0.116 nan 8.360 nan 0.000 0.452 302 S N 0.886 116.698 115.700 0.186 0.000 2.312 302 S HA 0.197 4.666 4.470 -0.001 0.000 0.173 302 S C -2.741 171.910 174.600 0.084 0.000 1.488 302 S CA -1.440 56.849 58.200 0.149 0.000 1.239 302 S CB 0.718 63.975 63.200 0.094 0.000 1.215 302 S HN -0.062 nan 8.310 nan 0.000 0.438 303 P HA 0.288 nan 4.420 nan 0.000 0.280 303 P C -0.553 176.797 177.300 0.083 0.000 1.244 303 P CA -0.248 62.922 63.100 0.116 0.000 0.784 303 P CB 0.703 32.508 31.700 0.176 0.000 0.913 304 E N 2.823 123.111 120.200 0.145 0.000 2.290 304 E HA 0.156 4.505 4.350 -0.001 0.000 0.277 304 E C 0.469 177.170 176.600 0.168 0.000 1.035 304 E CA -0.482 55.995 56.400 0.129 0.000 0.873 304 E CB 0.495 30.257 29.700 0.102 0.000 1.029 304 E HN 0.342 nan 8.360 nan 0.000 0.419 305 I N 3.820 124.405 120.570 0.025 0.000 2.668 305 I HA -0.109 4.060 4.170 -0.001 0.000 0.285 305 I C 1.404 177.496 176.117 -0.040 0.000 1.168 305 I CA 0.456 61.735 61.300 -0.035 0.000 1.424 305 I CB -0.028 37.928 38.000 -0.073 0.000 1.377 305 I HN 0.284 nan 8.210 nan 0.000 0.560 306 V N 4.624 124.475 119.914 -0.105 0.000 3.337 306 V HA 0.330 4.449 4.120 -0.001 0.000 0.307 306 V C -0.031 175.970 176.094 -0.156 0.000 1.505 306 V CA -0.204 62.002 62.300 -0.156 0.000 1.072 306 V CB 0.215 31.847 31.823 -0.319 0.000 0.929 306 V HN 0.405 nan 8.190 nan 0.000 0.455 307 V N -0.278 119.568 119.914 -0.114 0.000 2.888 307 V HA 0.612 4.732 4.120 -0.001 0.000 0.309 307 V C -0.925 175.131 176.094 -0.063 0.000 1.114 307 V CA -0.630 61.623 62.300 -0.078 0.000 0.940 307 V CB 1.855 33.642 31.823 -0.060 0.000 1.021 307 V HN 0.386 nan 8.190 nan 0.000 0.426 308 Q N 1.964 121.734 119.800 -0.050 0.000 2.341 308 Q HA 0.750 5.089 4.340 -0.001 0.000 0.268 308 Q C -0.418 175.559 176.000 -0.038 0.000 1.013 308 Q CA -0.593 55.181 55.803 -0.048 0.000 0.798 308 Q CB 1.855 30.565 28.738 -0.046 0.000 1.253 308 Q HN 1.138 nan 8.270 nan 0.000 0.457 309 A N 3.153 125.952 122.820 -0.035 0.000 2.362 309 A HA 0.329 4.649 4.320 -0.001 0.000 0.276 309 A C 0.058 177.628 177.584 -0.023 0.000 1.153 309 A CA -0.211 51.813 52.037 -0.022 0.000 0.813 309 A CB 0.843 19.834 19.000 -0.015 0.000 1.081 309 A HN 0.685 nan 8.150 nan 0.000 0.507 310 T N 2.434 116.976 114.554 -0.020 0.000 2.817 310 T HA 0.417 4.767 4.350 -0.001 0.000 0.293 310 T C -0.078 174.615 174.700 -0.012 0.000 0.964 310 T CA -0.413 61.675 62.100 -0.020 0.000 1.085 310 T CB -0.033 68.820 68.868 -0.024 0.000 0.921 310 T HN 0.486 nan 8.240 nan 0.000 0.502 311 V N 7.363 127.270 119.914 -0.012 0.000 2.508 311 V HA 0.291 4.410 4.120 -0.001 0.000 0.281 311 V C 0.753 176.844 176.094 -0.004 0.000 1.041 311 V CA -0.341 61.955 62.300 -0.006 0.000 1.016 311 V CB 0.337 32.155 31.823 -0.008 0.000 0.984 311 V HN 0.788 nan 8.190 nan 0.000 0.478 312 L N 0.000 121.224 121.223 0.001 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.841 54.840 0.002 0.000 0.813 312 L CB 0.000 42.063 42.059 0.006 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502