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 1rft_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 SQRTRAPDGS 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 0.000 176.481 176.600 -0.198 0.000 1.382 4 E CA 0.000 56.325 56.400 -0.126 0.000 0.976 4 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 5 C N 1.965 121.122 119.300 -0.237 0.000 2.653 5 C HA 0.497 4.957 4.460 0.001 0.000 0.291 5 C C -0.044 174.883 174.990 -0.104 0.000 1.064 5 C CA -0.573 58.247 59.018 -0.331 0.000 1.469 5 C CB -0.231 27.064 27.740 -0.742 0.000 1.861 5 C HN 0.437 nan 8.230 nan 0.000 0.434 6 R N 1.818 122.286 120.500 -0.052 0.000 2.393 6 R HA 0.775 5.115 4.340 0.001 0.000 0.310 6 R C -1.094 175.334 176.300 0.212 0.000 0.968 6 R CA -0.284 55.895 56.100 0.132 0.000 0.867 6 R CB 1.814 32.207 30.300 0.156 0.000 1.124 6 R HN 0.474 nan 8.270 nan 0.000 0.450 7 V N 4.616 124.661 119.914 0.218 0.000 2.604 7 V HA 0.318 4.438 4.120 0.001 0.000 0.305 7 V C -0.730 175.290 176.094 -0.124 0.000 1.043 7 V CA -0.944 61.418 62.300 0.103 0.000 0.888 7 V CB 1.943 33.831 31.823 0.108 0.000 0.995 7 V HN 0.521 nan 8.190 nan 0.000 0.429 8 L N 4.052 125.057 121.223 -0.364 0.000 2.360 8 L HA 0.529 4.870 4.340 0.001 0.000 0.265 8 L C 0.321 177.056 176.870 -0.224 0.000 1.066 8 L CA 0.442 54.937 54.840 -0.575 0.000 0.929 8 L CB 1.004 42.494 42.059 -0.948 0.000 1.306 8 L HN 0.677 nan 8.230 nan 0.000 0.434 9 S N 5.613 121.246 115.700 -0.112 0.000 2.416 9 S HA 0.494 4.965 4.470 0.001 0.000 0.287 9 S C -0.028 174.566 174.600 -0.009 0.000 1.139 9 S CA -0.503 57.679 58.200 -0.029 0.000 1.058 9 S CB -0.194 63.007 63.200 0.002 0.000 0.967 9 S HN 0.533 nan 8.310 nan 0.000 0.495 10 I N 5.853 126.432 120.570 0.016 0.000 2.307 10 I HA 0.368 4.538 4.170 0.001 0.000 0.287 10 I C 0.380 176.548 176.117 0.086 0.000 1.054 10 I CA -0.141 61.193 61.300 0.057 0.000 1.218 10 I CB 0.533 38.575 38.000 0.070 0.000 1.398 10 I HN 0.606 nan 8.210 nan 0.000 0.475 11 Q N 3.095 122.933 119.800 0.063 0.000 2.707 11 Q HA 0.406 4.746 4.340 0.001 0.000 0.307 11 Q C -0.751 175.252 176.000 0.005 0.000 0.934 11 Q CA -0.941 54.889 55.803 0.045 0.000 0.753 11 Q CB 2.411 31.186 28.738 0.061 0.000 1.478 11 Q HN 0.652 nan 8.270 nan 0.000 0.458 12 S N -0.417 115.269 115.700 -0.023 0.000 2.592 12 S HA 0.405 4.875 4.470 0.001 0.000 0.271 12 S C -0.708 173.877 174.600 -0.026 0.000 1.326 12 S CA -0.361 57.783 58.200 -0.093 0.000 1.024 12 S CB 0.876 63.978 63.200 -0.164 0.000 0.921 12 S HN 0.647 nan 8.310 nan 0.000 0.527 13 H N -0.061 118.913 119.070 -0.159 0.000 2.637 13 H HA 0.663 5.220 4.556 0.001 0.000 0.363 13 H C -0.846 174.407 175.328 -0.124 0.000 1.131 13 H CA -0.740 55.240 56.048 -0.114 0.000 1.183 13 H CB 1.634 31.347 29.762 -0.082 0.000 1.637 13 H HN 0.757 nan 8.280 nan 0.000 0.531 14 V N 2.934 122.378 119.914 -0.783 0.000 2.823 14 V HA 0.371 4.491 4.120 0.001 0.000 0.312 14 V C 0.505 176.151 176.094 -0.747 0.000 1.072 14 V CA -0.764 61.218 62.300 -0.531 0.000 0.937 14 V CB 1.101 32.736 31.823 -0.313 0.000 1.013 14 V HN 0.704 nan 8.190 nan 0.000 0.430 15 V N 1.654 121.361 119.914 -0.345 0.000 2.307 15 V HA -0.002 4.119 4.120 0.001 0.000 0.245 15 V C 1.423 177.383 176.094 -0.224 0.000 1.045 15 V CA 2.107 64.292 62.300 -0.191 0.000 1.024 15 V CB -0.503 31.286 31.823 -0.057 0.000 0.651 15 V HN 1.001 nan 8.190 nan 0.000 0.449 16 R N -0.553 119.807 120.500 -0.234 0.000 2.732 16 R HA 0.550 4.891 4.340 0.001 0.000 0.278 16 R C 0.049 176.195 176.300 -0.257 0.000 0.976 16 R CA 0.564 56.536 56.100 -0.212 0.000 0.963 16 R CB 1.643 31.846 30.300 -0.161 0.000 1.150 16 R HN 0.476 nan 8.270 nan 0.000 0.478 17 G N 1.466 110.136 108.800 -0.217 0.000 2.757 17 G HA2 -0.247 3.714 3.960 0.001 0.000 0.638 17 G HA3 -0.247 3.714 3.960 0.001 0.000 0.638 17 G C -1.736 172.930 174.900 -0.390 0.000 1.344 17 G CA -0.476 44.561 45.100 -0.105 0.000 0.855 17 G HN 0.511 nan 8.290 nan 0.000 0.537 18 Y N -0.967 119.362 120.300 0.049 0.000 2.526 18 Y HA 0.648 5.198 4.550 0.001 0.000 0.328 18 Y C 0.402 176.333 175.900 0.052 0.000 0.995 18 Y CA -0.629 57.495 58.100 0.039 0.000 1.304 18 Y CB 1.824 40.311 38.460 0.044 0.000 1.096 18 Y HN 0.722 nan 8.280 nan 0.000 0.499 19 V N 1.749 121.714 119.914 0.084 0.000 3.087 19 V HA 0.831 4.951 4.120 0.001 0.000 0.306 19 V C 0.355 176.460 176.094 0.018 0.000 1.187 19 V CA 0.121 62.455 62.300 0.056 0.000 0.999 19 V CB 1.737 33.585 31.823 0.043 0.000 1.049 19 V HN 0.926 nan 8.190 nan 0.000 0.431 20 G N 4.467 113.283 108.800 0.026 0.000 2.566 20 G HA2 -0.377 3.583 3.960 0.001 0.000 0.280 20 G HA3 -0.377 3.583 3.960 0.001 0.000 0.280 20 G C 0.862 175.796 174.900 0.058 0.000 1.225 20 G CA 1.118 46.241 45.100 0.038 0.000 0.966 20 G HN 1.012 nan 8.290 nan 0.000 0.560 21 N N 0.141 118.876 118.700 0.059 0.000 2.272 21 N HA -0.112 4.628 4.740 0.001 0.000 0.185 21 N C 2.319 177.890 175.510 0.103 0.000 1.014 21 N CA 0.911 54.010 53.050 0.081 0.000 0.870 21 N CB -0.117 38.423 38.487 0.088 0.000 0.975 21 N HN 0.334 nan 8.380 nan 0.000 0.433 22 R N 0.116 120.661 120.500 0.076 0.000 2.235 22 R HA 0.035 4.375 4.340 0.001 0.000 0.213 22 R C 1.418 177.828 176.300 0.185 0.000 1.059 22 R CA 0.511 56.640 56.100 0.048 0.000 0.997 22 R CB -0.028 30.166 30.300 -0.177 0.000 0.884 22 R HN 0.224 nan 8.270 nan 0.000 0.462 23 A N -0.372 122.556 122.820 0.179 0.000 2.220 23 A HA 0.316 4.637 4.320 0.001 0.000 0.211 23 A C 1.746 179.424 177.584 0.158 0.000 1.176 23 A CA 0.715 52.888 52.037 0.228 0.000 0.834 23 A CB 0.321 19.425 19.000 0.172 0.000 0.868 23 A HN 0.224 nan 8.150 nan 0.000 0.488 24 A N -1.421 121.471 122.820 0.120 0.000 2.229 24 A HA 0.247 4.567 4.320 0.001 0.000 0.211 24 A C 1.936 179.558 177.584 0.064 0.000 1.193 24 A CA 1.357 53.434 52.037 0.067 0.000 0.879 24 A CB -0.314 18.711 19.000 0.043 0.000 0.911 24 A HN 0.274 nan 8.150 nan 0.000 0.492 25 T N -0.359 114.267 114.554 0.120 0.000 2.706 25 T HA -0.030 4.320 4.350 0.001 0.000 0.255 25 T C 1.635 176.454 174.700 0.198 0.000 1.048 25 T CA 1.392 63.572 62.100 0.134 0.000 1.153 25 T CB -0.485 68.468 68.868 0.143 0.000 0.865 25 T HN 0.352 nan 8.240 nan 0.000 0.414 26 F N 3.515 123.515 119.950 0.083 0.000 2.087 26 F HA -0.093 4.435 4.527 0.001 0.000 0.299 26 F C -1.137 174.691 175.800 0.048 0.000 1.100 26 F CA 0.954 59.003 58.000 0.081 0.000 1.226 26 F CB -1.631 37.443 39.000 0.125 0.000 0.983 26 F HN 0.144 nan 8.300 nan 0.000 0.479 27 P HA -0.204 nan 4.420 nan 0.000 0.210 27 P C 2.207 179.401 177.300 -0.176 0.000 1.189 27 P CA 1.932 64.898 63.100 -0.223 0.000 0.920 27 P CB -0.209 31.422 31.700 -0.115 0.000 0.782 28 L N -1.114 120.037 121.223 -0.120 0.000 2.357 28 L HA -0.265 4.076 4.340 0.001 0.000 0.220 28 L C 2.445 179.366 176.870 0.086 0.000 1.123 28 L CA 1.481 56.260 54.840 -0.102 0.000 0.782 28 L CB -0.695 41.270 42.059 -0.157 0.000 0.910 28 L HN 0.159 nan 8.230 nan 0.000 0.442 29 Q N -0.865 118.959 119.800 0.041 0.000 2.107 29 Q HA -0.095 4.245 4.340 0.001 0.000 0.195 29 Q C 2.327 178.330 176.000 0.005 0.000 0.964 29 Q CA 1.304 57.151 55.803 0.074 0.000 0.833 29 Q CB -0.080 28.736 28.738 0.130 0.000 0.910 29 Q HN 0.548 nan 8.270 nan 0.000 0.465 30 V N -0.998 118.840 119.914 -0.127 0.000 2.828 30 V HA -0.121 3.999 4.120 0.001 0.000 0.260 30 V C 1.512 177.548 176.094 -0.096 0.000 1.101 30 V CA 1.364 63.569 62.300 -0.158 0.000 1.123 30 V CB -0.555 31.052 31.823 -0.359 0.000 0.704 30 V HN 0.259 nan 8.190 nan 0.000 0.493 31 L N 1.110 122.293 121.223 -0.068 0.000 2.791 31 L HA 0.467 4.808 4.340 0.001 0.000 0.239 31 L C 1.731 178.616 176.870 0.026 0.000 1.203 31 L CA 0.586 55.402 54.840 -0.040 0.000 1.002 31 L CB -0.430 41.562 42.059 -0.112 0.000 1.295 31 L HN 0.629 nan 8.230 nan 0.000 0.504 32 G N 0.123 108.923 108.800 0.001 0.000 2.168 32 G HA2 -0.328 3.632 3.960 0.001 0.000 0.263 32 G HA3 -0.328 3.632 3.960 0.001 0.000 0.263 32 G C 0.054 174.880 174.900 -0.123 0.000 0.977 32 G CA -0.111 44.945 45.100 -0.075 0.000 0.659 32 G HN 0.248 nan 8.290 nan 0.000 0.533 33 F N 0.891 120.794 119.950 -0.078 0.000 2.438 33 F HA 0.498 5.025 4.527 0.001 0.000 0.356 33 F C 0.896 176.676 175.800 -0.033 0.000 1.099 33 F CA -0.817 57.140 58.000 -0.071 0.000 1.185 33 F CB 1.169 40.126 39.000 -0.073 0.000 1.115 33 F HN 0.088 nan 8.300 nan 0.000 0.526 34 E N 3.156 123.415 120.200 0.099 0.000 2.081 34 E HA 0.233 4.584 4.350 0.001 0.000 0.270 34 E C -1.187 175.498 176.600 0.141 0.000 1.180 34 E CA -0.063 56.390 56.400 0.090 0.000 0.926 34 E CB 0.157 29.884 29.700 0.045 0.000 1.035 34 E HN 0.348 nan 8.360 nan 0.000 0.418 35 V N 5.208 125.200 119.914 0.129 0.000 2.364 35 V HA 0.205 4.325 4.120 0.001 0.000 0.272 35 V C -0.284 175.869 176.094 0.098 0.000 1.036 35 V CA -0.840 61.528 62.300 0.113 0.000 0.880 35 V CB 1.311 33.189 31.823 0.092 0.000 0.991 35 V HN 0.575 nan 8.190 nan 0.000 0.460 36 D N 4.458 124.919 120.400 0.102 0.000 2.313 36 D HA 0.585 5.225 4.640 0.001 0.000 0.239 36 D C 0.092 176.399 176.300 0.012 0.000 1.142 36 D CA 0.209 54.263 54.000 0.091 0.000 0.847 36 D CB 1.883 42.806 40.800 0.205 0.000 1.082 36 D HN 0.711 nan 8.370 nan 0.000 0.480 37 A N 2.470 125.303 122.820 0.022 0.000 2.287 37 A HA 0.538 4.858 4.320 0.001 0.000 0.317 37 A C -0.452 177.134 177.584 0.003 0.000 1.220 37 A CA -0.696 51.346 52.037 0.008 0.000 0.835 37 A CB 0.970 19.981 19.000 0.018 0.000 1.180 37 A HN 0.331 nan 8.150 nan 0.000 0.500 38 V N 4.094 124.012 119.914 0.007 0.000 2.328 38 V HA 0.193 4.314 4.120 0.001 0.000 0.278 38 V C -0.344 175.771 176.094 0.036 0.000 1.021 38 V CA -1.042 61.273 62.300 0.025 0.000 0.838 38 V CB 0.983 32.830 31.823 0.039 0.000 0.999 38 V HN 0.820 nan 8.190 nan 0.000 0.447 39 N N 3.384 122.092 118.700 0.013 0.000 2.402 39 N HA 0.032 4.773 4.740 0.001 0.000 0.259 39 N C 1.444 176.960 175.510 0.009 0.000 1.167 39 N CA 0.210 53.265 53.050 0.009 0.000 0.949 39 N CB 1.500 39.973 38.487 -0.024 0.000 1.212 39 N HN 0.828 nan 8.380 nan 0.000 0.493 40 S N 0.638 116.326 115.700 -0.019 0.000 2.469 40 S HA -0.020 4.450 4.470 0.001 0.000 0.238 40 S C 0.906 175.355 174.600 -0.252 0.000 0.998 40 S CA 0.404 58.525 58.200 -0.132 0.000 0.957 40 S CB -0.305 62.704 63.200 -0.317 0.000 0.764 40 S HN 0.431 nan 8.310 nan 0.000 0.514 41 V N -2.532 117.244 119.914 -0.230 0.000 3.225 41 V HA 0.635 4.756 4.120 0.001 0.000 0.293 41 V C -1.671 174.276 176.094 -0.244 0.000 1.405 41 V CA -1.078 61.026 62.300 -0.326 0.000 1.038 41 V CB 1.827 33.201 31.823 -0.748 0.000 1.123 41 V HN 0.220 nan 8.190 nan 0.000 0.447 42 Q N 2.106 121.833 119.800 -0.123 0.000 2.397 42 Q HA 0.639 4.979 4.340 0.001 0.000 0.260 42 Q C -2.081 174.105 176.000 0.310 0.000 1.002 42 Q CA -0.449 55.404 55.803 0.083 0.000 0.716 42 Q CB 1.484 30.328 28.738 0.177 0.000 1.258 42 Q HN 0.803 nan 8.270 nan 0.000 0.477 43 F N 0.482 120.449 119.950 0.028 0.000 2.575 43 F HA 0.294 4.821 4.527 0.001 0.000 0.330 43 F C 1.671 177.457 175.800 -0.024 0.000 1.056 43 F CA -0.906 57.123 58.000 0.048 0.000 0.964 43 F CB 2.006 41.007 39.000 0.000 0.000 1.258 43 F HN 0.709 nan 8.300 nan 0.000 0.484 44 S N 0.610 116.430 115.700 0.199 0.000 2.368 44 S HA -0.079 4.391 4.470 0.001 0.000 0.224 44 S C -0.020 174.507 174.600 -0.121 0.000 1.029 44 S CA 1.076 59.288 58.200 0.019 0.000 0.988 44 S CB -0.647 62.553 63.200 0.000 0.000 0.838 44 S HN 0.775 nan 8.310 nan 0.000 0.462 45 N N -0.203 118.404 118.700 -0.156 0.000 2.934 45 N HA 0.424 5.165 4.740 0.001 0.000 0.253 45 N C -1.012 174.338 175.510 -0.268 0.000 1.466 45 N CA -0.937 51.840 53.050 -0.455 0.000 0.858 45 N CB 0.238 38.059 38.487 -1.111 0.000 1.459 45 N HN 0.390 nan 8.380 nan 0.000 0.532 46 H N -2.488 116.466 119.070 -0.195 0.000 2.757 46 H HA 0.224 4.780 4.556 0.001 0.000 0.370 46 H C 0.850 176.165 175.328 -0.023 0.000 1.172 46 H CA 0.157 56.169 56.048 -0.060 0.000 1.426 46 H CB -0.028 29.734 29.762 -0.000 0.000 1.438 46 H HN 0.728 nan 8.280 nan 0.000 0.612 47 T N -1.668 112.948 114.554 0.104 0.000 3.155 47 T HA 0.007 4.358 4.350 0.001 0.000 0.264 47 T C 1.839 176.674 174.700 0.225 0.000 1.160 47 T CA 0.418 62.481 62.100 -0.062 0.000 1.075 47 T CB -0.729 67.922 68.868 -0.361 0.000 0.921 47 T HN 0.794 nan 8.240 nan 0.000 0.533 48 G N -0.608 108.550 108.800 0.598 0.000 2.623 48 G HA2 0.175 4.135 3.960 0.001 0.000 0.214 48 G HA3 0.175 4.135 3.960 0.001 0.000 0.214 48 G C 0.185 175.332 174.900 0.412 0.000 1.138 48 G CA -0.451 44.901 45.100 0.420 0.000 0.794 48 G HN 0.559 nan 8.290 nan 0.000 0.535 49 Y N 0.604 121.004 120.300 0.166 0.000 2.281 49 Y HA 0.148 4.699 4.550 0.001 0.000 0.337 49 Y C 2.183 178.112 175.900 0.049 0.000 1.304 49 Y CA -0.314 57.819 58.100 0.055 0.000 1.465 49 Y CB 1.034 39.489 38.460 -0.007 0.000 1.350 49 Y HN 0.015 nan 8.280 nan 0.000 0.575 50 S N -0.463 115.303 115.700 0.109 0.000 2.359 50 S HA -0.167 4.303 4.470 0.001 0.000 0.223 50 S C 0.224 174.676 174.600 -0.248 0.000 1.039 50 S CA 1.170 59.272 58.200 -0.164 0.000 1.042 50 S CB -0.352 62.614 63.200 -0.390 0.000 0.915 50 S HN 0.528 nan 8.310 nan 0.000 0.439 51 H N -0.882 118.282 119.070 0.156 0.000 2.693 51 H HA 0.498 5.055 4.556 0.001 0.000 0.348 51 H C -0.335 175.098 175.328 0.176 0.000 1.222 51 H CA -0.799 55.289 56.048 0.067 0.000 1.270 51 H CB 1.241 30.993 29.762 -0.017 0.000 1.798 51 H HN 0.552 nan 8.280 nan 0.000 0.592 52 W N -0.142 121.186 121.300 0.046 0.000 4.071 52 W HA 0.450 5.111 4.660 0.001 0.000 0.274 52 W C -2.384 174.024 176.519 -0.186 0.000 1.278 52 W CA -0.748 56.540 57.345 -0.096 0.000 1.258 52 W CB 0.885 30.272 29.460 -0.122 0.000 1.236 52 W HN 0.424 nan 8.180 nan 0.000 0.530 53 K N 2.140 122.555 120.400 0.025 0.000 2.422 53 K HA 0.805 5.125 4.320 0.001 0.000 0.251 53 K C -0.100 176.533 176.600 0.055 0.000 0.933 53 K CA -0.492 55.701 56.287 -0.156 0.000 0.798 53 K CB 2.655 35.061 32.500 -0.157 0.000 1.238 53 K HN 0.843 nan 8.250 nan 0.000 0.428 54 G N 1.293 110.108 108.800 0.026 0.000 2.340 54 G HA2 0.308 4.268 3.960 0.001 0.000 0.299 54 G HA3 0.308 4.268 3.960 0.001 0.000 0.299 54 G C -2.010 173.103 174.900 0.355 0.000 1.291 54 G CA -0.646 44.627 45.100 0.288 0.000 0.841 54 G HN 0.373 nan 8.290 nan 0.000 0.500 55 Q N -1.323 118.808 119.800 0.551 0.000 2.451 55 Q HA 0.716 5.057 4.340 0.001 0.000 0.281 55 Q C -0.324 175.909 176.000 0.387 0.000 1.099 55 Q CA -0.944 55.088 55.803 0.383 0.000 0.806 55 Q CB 2.848 31.710 28.738 0.206 0.000 1.419 55 Q HN 1.335 nan 8.270 nan 0.000 0.427 56 V N -1.149 118.911 119.914 0.244 0.000 2.864 56 V HA 0.722 4.842 4.120 0.001 0.000 0.314 56 V C -1.137 174.988 176.094 0.052 0.000 1.073 56 V CA -1.105 61.246 62.300 0.086 0.000 0.956 56 V CB 1.628 33.499 31.823 0.080 0.000 1.023 56 V HN 0.708 nan 8.190 nan 0.000 0.435 57 L N 4.532 125.753 121.223 -0.003 0.000 2.276 57 L HA 0.537 4.878 4.340 0.001 0.000 0.286 57 L C 0.253 177.230 176.870 0.178 0.000 1.061 57 L CA 0.227 55.126 54.840 0.098 0.000 0.807 57 L CB 0.951 43.102 42.059 0.153 0.000 1.177 57 L HN 1.078 nan 8.230 nan 0.000 0.429 58 N N 1.532 120.348 118.700 0.194 0.000 2.413 58 N HA 0.177 4.917 4.740 0.001 0.000 0.266 58 N C 0.757 176.435 175.510 0.280 0.000 1.238 58 N CA -0.203 52.985 53.050 0.231 0.000 0.972 58 N CB 0.527 39.092 38.487 0.129 0.000 1.210 58 N HN 0.452 nan 8.380 nan 0.000 0.547 59 S N -1.074 114.747 115.700 0.202 0.000 2.383 59 S HA -0.170 4.300 4.470 0.001 0.000 0.229 59 S C 0.939 175.519 174.600 -0.034 0.000 1.030 59 S CA 1.273 59.478 58.200 0.009 0.000 1.002 59 S CB -0.609 62.588 63.200 -0.004 0.000 0.829 59 S HN 0.563 nan 8.310 nan 0.000 0.467 60 D N 0.814 121.226 120.400 0.019 0.000 2.097 60 D HA -0.077 4.563 4.640 0.001 0.000 0.197 60 D C 2.025 178.334 176.300 0.016 0.000 0.984 60 D CA 1.066 55.072 54.000 0.010 0.000 0.826 60 D CB -0.413 40.400 40.800 0.021 0.000 0.973 60 D HN 0.557 nan 8.370 nan 0.000 0.460 61 E N 0.354 120.582 120.200 0.046 0.000 2.085 61 E HA -0.189 4.161 4.350 0.001 0.000 0.194 61 E C 2.166 178.795 176.600 0.049 0.000 0.994 61 E CA 0.514 56.948 56.400 0.057 0.000 0.801 61 E CB -0.138 29.614 29.700 0.087 0.000 0.743 61 E HN 0.104 nan 8.360 nan 0.000 0.453 62 L N 1.258 122.502 121.223 0.036 0.000 2.079 62 L HA -0.253 4.087 4.340 0.001 0.000 0.210 62 L C 2.362 179.207 176.870 -0.041 0.000 1.081 62 L CA 1.925 56.742 54.840 -0.039 0.000 0.752 62 L CB -0.501 41.347 42.059 -0.352 0.000 0.896 62 L HN 0.026 nan 8.230 nan 0.000 0.433 63 Q N 0.241 120.015 119.800 -0.044 0.000 1.993 63 Q HA -0.271 4.070 4.340 0.001 0.000 0.202 63 Q C 2.270 178.298 176.000 0.048 0.000 0.984 63 Q CA 2.305 58.114 55.803 0.010 0.000 0.837 63 Q CB -0.532 28.201 28.738 -0.008 0.000 0.902 63 Q HN 0.662 nan 8.270 nan 0.000 0.423 64 E N -0.486 119.728 120.200 0.023 0.000 2.136 64 E HA -0.249 4.101 4.350 0.001 0.000 0.202 64 E C 1.913 178.522 176.600 0.015 0.000 1.019 64 E CA 1.665 58.074 56.400 0.014 0.000 0.819 64 E CB -0.222 29.486 29.700 0.014 0.000 0.739 64 E HN 0.452 nan 8.360 nan 0.000 0.458 65 L N -0.444 120.801 121.223 0.037 0.000 2.072 65 L HA -0.171 4.169 4.340 0.001 0.000 0.205 65 L C 2.486 179.397 176.870 0.068 0.000 1.079 65 L CA 0.968 55.834 54.840 0.044 0.000 0.752 65 L CB -0.579 41.514 42.059 0.057 0.000 0.906 65 L HN 0.240 nan 8.230 nan 0.000 0.436 66 Y N 1.560 121.841 120.300 -0.031 0.000 2.053 66 Y HA -0.360 4.190 4.550 0.000 0.000 0.277 66 Y C 2.210 178.099 175.900 -0.019 0.000 1.159 66 Y CA 1.845 59.930 58.100 -0.025 0.000 1.125 66 Y CB -0.667 37.762 38.460 -0.051 0.000 0.969 66 Y HN 0.217 nan 8.280 nan 0.000 0.492 67 D N -0.528 119.747 120.400 -0.208 0.000 2.157 67 D HA -0.219 4.422 4.640 0.001 0.000 0.191 67 D C 2.407 178.570 176.300 -0.228 0.000 1.004 67 D CA 1.984 55.827 54.000 -0.262 0.000 0.854 67 D CB -0.891 39.840 40.800 -0.116 0.000 0.936 67 D HN 0.560 nan 8.370 nan 0.000 0.446 68 G N 0.349 109.069 108.800 -0.133 0.000 2.553 68 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 68 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 68 G C 1.560 176.381 174.900 -0.131 0.000 1.195 68 G CA 0.794 45.833 45.100 -0.102 0.000 0.779 68 G HN 0.322 nan 8.290 nan 0.000 0.577 69 L N -0.133 121.014 121.223 -0.128 0.000 2.362 69 L HA -0.004 4.336 4.340 0.001 0.000 0.219 69 L C 2.924 179.673 176.870 -0.202 0.000 1.134 69 L CA 0.677 55.451 54.840 -0.111 0.000 0.807 69 L CB -0.208 41.852 42.059 0.001 0.000 0.927 69 L HN 0.187 nan 8.230 nan 0.000 0.447 70 K N 0.336 120.543 120.400 -0.322 0.000 1.995 70 K HA -0.056 4.264 4.320 0.001 0.000 0.207 70 K C 2.068 178.468 176.600 -0.333 0.000 1.041 70 K CA 0.994 57.076 56.287 -0.341 0.000 0.942 70 K CB -0.280 31.964 32.500 -0.426 0.000 0.731 70 K HN 0.235 nan 8.250 nan 0.000 0.439 71 L N 1.518 122.563 121.223 -0.296 0.000 2.137 71 L HA -0.224 4.116 4.340 0.001 0.000 0.213 71 L C 1.172 177.797 176.870 -0.408 0.000 1.085 71 L CA 1.061 55.712 54.840 -0.315 0.000 0.760 71 L CB -0.552 41.390 42.059 -0.195 0.000 0.893 71 L HN 0.192 nan 8.230 nan 0.000 0.434 72 N N -1.008 117.512 118.700 -0.300 0.000 2.276 72 N HA 0.037 4.778 4.740 0.001 0.000 0.212 72 N C -0.351 175.068 175.510 -0.152 0.000 1.127 72 N CA -0.037 52.883 53.050 -0.216 0.000 0.834 72 N CB -0.188 38.233 38.487 -0.110 0.000 1.014 72 N HN 0.363 nan 8.380 nan 0.000 0.491 73 H N -0.945 118.077 119.070 -0.080 0.000 2.506 73 H HA -0.118 4.438 4.556 0.001 0.000 0.323 73 H C 0.215 175.488 175.328 -0.093 0.000 1.076 73 H CA 0.479 56.479 56.048 -0.081 0.000 1.108 73 H CB -1.416 28.308 29.762 -0.064 0.000 1.569 73 H HN 0.112 nan 8.280 nan 0.000 0.399 74 V N -1.905 117.987 119.914 -0.037 0.000 3.157 74 V HA 0.127 4.248 4.120 0.001 0.000 0.361 74 V C 0.700 176.685 176.094 -0.182 0.000 1.421 74 V CA -0.079 62.158 62.300 -0.104 0.000 1.213 74 V CB 0.475 32.244 31.823 -0.091 0.000 1.164 74 V HN 0.523 nan 8.190 nan 0.000 0.559 75 N N 1.334 119.971 118.700 -0.105 0.000 2.575 75 N HA 0.187 4.927 4.740 0.001 0.000 0.275 75 N C 0.218 175.711 175.510 -0.029 0.000 1.202 75 N CA -0.320 52.723 53.050 -0.012 0.000 0.945 75 N CB 0.081 38.577 38.487 0.014 0.000 1.247 75 N HN 0.855 nan 8.380 nan 0.000 0.510 76 Q N -0.040 119.597 119.800 -0.271 0.000 2.363 76 Q HA 0.344 4.684 4.340 0.001 0.000 0.265 76 Q C -1.386 174.408 176.000 -0.343 0.000 1.032 76 Q CA -0.782 54.912 55.803 -0.182 0.000 0.746 76 Q CB 0.651 29.316 28.738 -0.122 0.000 1.237 76 Q HN 0.252 nan 8.270 nan 0.000 0.475 77 Y N 0.647 120.963 120.300 0.026 0.000 2.621 77 Y HA 0.301 4.851 4.550 0.001 0.000 0.334 77 Y C 0.699 176.594 175.900 -0.008 0.000 1.074 77 Y CA -0.831 57.273 58.100 0.007 0.000 1.149 77 Y CB 1.494 39.971 38.460 0.029 0.000 1.302 77 Y HN 0.505 nan 8.280 nan 0.000 0.501 78 D N -0.528 119.939 120.400 0.112 0.000 2.214 78 D HA -0.012 4.628 4.640 0.001 0.000 0.217 78 D C -0.439 175.949 176.300 0.147 0.000 0.973 78 D CA 1.316 55.284 54.000 -0.054 0.000 0.880 78 D CB 0.115 40.647 40.800 -0.447 0.000 1.031 78 D HN 0.431 nan 8.370 nan 0.000 0.468 79 Y N -0.153 120.223 120.300 0.126 0.000 2.509 79 Y HA 0.541 5.091 4.550 0.001 0.000 0.341 79 Y C -0.224 175.700 175.900 0.039 0.000 1.038 79 Y CA -1.233 56.918 58.100 0.086 0.000 1.089 79 Y CB 2.504 40.994 38.460 0.049 0.000 1.241 79 Y HN -0.387 nan 8.280 nan 0.000 0.468 80 V N 3.774 123.820 119.914 0.221 0.000 2.525 80 V HA 0.320 4.440 4.120 0.001 0.000 0.299 80 V C -1.204 175.003 176.094 0.188 0.000 1.034 80 V CA -0.613 61.727 62.300 0.066 0.000 0.863 80 V CB 1.918 33.695 31.823 -0.077 0.000 0.999 80 V HN 0.482 nan 8.190 nan 0.000 0.423 81 L N 6.098 127.389 121.223 0.113 0.000 2.333 81 L HA 0.915 5.255 4.340 0.001 0.000 0.280 81 L C 0.064 177.030 176.870 0.160 0.000 1.004 81 L CA 0.415 55.343 54.840 0.147 0.000 0.820 81 L CB 2.084 44.177 42.059 0.058 0.000 1.247 81 L HN 0.858 nan 8.230 nan 0.000 0.416 82 T N 1.087 115.785 114.554 0.241 0.000 2.906 82 T HA 0.953 5.303 4.350 0.001 0.000 0.295 82 T C -0.173 174.633 174.700 0.177 0.000 1.075 82 T CA -0.043 62.186 62.100 0.215 0.000 1.005 82 T CB 1.863 70.910 68.868 0.299 0.000 1.136 82 T HN 0.762 nan 8.240 nan 0.000 0.498 83 G N 0.121 109.025 108.800 0.174 0.000 3.420 83 G HA2 0.374 4.334 3.960 0.001 0.000 0.183 83 G HA3 0.374 4.334 3.960 0.001 0.000 0.183 83 G C -1.241 173.800 174.900 0.235 0.000 1.315 83 G CA -0.694 44.514 45.100 0.179 0.000 0.958 83 G HN 0.820 nan 8.290 nan 0.000 0.745 84 Y N 2.588 122.936 120.300 0.080 0.000 2.569 84 Y HA 0.509 5.059 4.550 0.001 0.000 0.332 84 Y C -0.349 175.572 175.900 0.034 0.000 1.120 84 Y CA 0.250 58.393 58.100 0.072 0.000 1.416 84 Y CB 0.347 38.812 38.460 0.008 0.000 1.210 84 Y HN 0.249 nan 8.280 nan 0.000 0.528 85 T N 7.665 121.977 114.554 -0.404 0.000 2.909 85 T HA 0.355 4.705 4.350 0.001 0.000 0.299 85 T C 0.476 174.848 174.700 -0.547 0.000 1.073 85 T CA -0.902 60.923 62.100 -0.458 0.000 0.999 85 T CB 2.099 70.888 68.868 -0.130 0.000 1.098 85 T HN 0.734 nan 8.240 nan 0.000 0.477 86 R N 0.392 120.593 120.500 -0.498 0.000 2.287 86 R HA 0.150 4.490 4.340 0.001 0.000 0.197 86 R C -0.132 176.092 176.300 -0.126 0.000 0.900 86 R CA 0.028 55.953 56.100 -0.290 0.000 1.052 86 R CB 0.397 30.546 30.300 -0.251 0.000 1.117 86 R HN 0.572 nan 8.270 nan 0.000 0.568 87 D N 1.078 121.401 120.400 -0.128 0.000 2.277 87 D HA -0.003 4.637 4.640 0.001 0.000 0.249 87 D C 0.660 176.970 176.300 0.016 0.000 1.134 87 D CA 0.037 54.023 54.000 -0.022 0.000 0.863 87 D CB 1.674 42.488 40.800 0.024 0.000 1.143 87 D HN 0.024 nan 8.370 nan 0.000 0.458 88 K N 2.533 122.938 120.400 0.008 0.000 2.025 88 K HA -0.168 4.153 4.320 0.001 0.000 0.207 88 K C 1.663 178.263 176.600 0.001 0.000 1.049 88 K CA 1.333 57.611 56.287 -0.014 0.000 0.933 88 K CB -0.155 32.340 32.500 -0.010 0.000 0.714 88 K HN 0.305 nan 8.250 nan 0.000 0.438 89 S N -0.203 115.515 115.700 0.029 0.000 2.383 89 S HA -0.185 4.285 4.470 0.001 0.000 0.229 89 S C 1.767 176.390 174.600 0.039 0.000 1.030 89 S CA 1.081 59.295 58.200 0.025 0.000 1.002 89 S CB -0.514 62.708 63.200 0.037 0.000 0.829 89 S HN 0.488 nan 8.310 nan 0.000 0.467 90 F N 1.387 121.296 119.950 -0.068 0.000 2.102 90 F HA -0.006 4.521 4.527 0.000 0.000 0.298 90 F C 1.956 177.698 175.800 -0.097 0.000 1.105 90 F CA 1.546 59.501 58.000 -0.074 0.000 1.239 90 F CB -0.488 38.467 39.000 -0.075 0.000 0.991 90 F HN 0.292 nan 8.300 nan 0.000 0.474 91 L N 0.568 121.874 121.223 0.139 0.000 2.079 91 L HA -0.145 4.195 4.340 0.001 0.000 0.210 91 L C 2.440 179.247 176.870 -0.106 0.000 1.081 91 L CA 1.946 56.782 54.840 -0.007 0.000 0.752 91 L CB -1.273 40.701 42.059 -0.141 0.000 0.896 91 L HN 0.196 nan 8.230 nan 0.000 0.433 92 A N -0.821 121.938 122.820 -0.102 0.000 1.849 92 A HA -0.328 3.992 4.320 0.001 0.000 0.217 92 A C 2.330 179.823 177.584 -0.152 0.000 1.202 92 A CA 2.495 54.465 52.037 -0.111 0.000 0.629 92 A CB -0.903 18.048 19.000 -0.082 0.000 0.834 92 A HN 0.522 nan 8.150 nan 0.000 0.447 93 M N 0.127 119.611 119.600 -0.192 0.000 2.147 93 M HA -0.206 4.274 4.480 0.001 0.000 0.253 93 M C 1.878 178.001 176.300 -0.295 0.000 1.075 93 M CA 2.495 57.642 55.300 -0.256 0.000 1.085 93 M CB -0.990 31.387 32.600 -0.371 0.000 1.305 93 M HN 0.163 nan 8.290 nan 0.000 0.409 94 V N -0.815 118.905 119.914 -0.323 0.000 2.546 94 V HA -0.279 3.841 4.120 0.001 0.000 0.254 94 V C 2.298 178.228 176.094 -0.273 0.000 1.076 94 V CA 1.699 63.821 62.300 -0.297 0.000 1.087 94 V CB -1.231 30.482 31.823 -0.183 0.000 0.674 94 V HN 0.491 nan 8.190 nan 0.000 0.470 95 V N -0.107 119.684 119.914 -0.204 0.000 2.302 95 V HA -0.168 3.953 4.120 0.001 0.000 0.243 95 V C 2.281 178.264 176.094 -0.185 0.000 1.036 95 V CA 1.858 64.056 62.300 -0.170 0.000 1.020 95 V CB -0.739 31.028 31.823 -0.094 0.000 0.657 95 V HN 0.464 nan 8.190 nan 0.000 0.453 96 D N 0.620 120.917 120.400 -0.173 0.000 2.133 96 D HA -0.208 4.432 4.640 0.001 0.000 0.192 96 D C 2.035 178.201 176.300 -0.224 0.000 1.001 96 D CA 1.745 55.651 54.000 -0.156 0.000 0.844 96 D CB -0.341 40.376 40.800 -0.139 0.000 0.944 96 D HN 0.399 nan 8.370 nan 0.000 0.447 97 I N 0.505 120.855 120.570 -0.367 0.000 2.076 97 I HA -0.264 3.906 4.170 0.001 0.000 0.237 97 I C 2.477 178.358 176.117 -0.393 0.000 1.059 97 I CA 0.852 61.794 61.300 -0.597 0.000 1.317 97 I CB -0.543 36.990 38.000 -0.777 0.000 1.037 97 I HN -0.087 nan 8.210 nan 0.000 0.398 98 V N 0.593 120.289 119.914 -0.363 0.000 2.439 98 V HA -0.336 3.784 4.120 0.001 0.000 0.253 98 V C 2.400 178.390 176.094 -0.172 0.000 1.074 98 V CA 1.840 63.949 62.300 -0.318 0.000 1.076 98 V CB -0.972 30.533 31.823 -0.528 0.000 0.664 98 V HN 0.495 nan 8.190 nan 0.000 0.461 99 Q N -0.224 119.489 119.800 -0.144 0.000 1.941 99 Q HA -0.217 4.123 4.340 0.001 0.000 0.201 99 Q C 2.413 178.395 176.000 -0.031 0.000 0.982 99 Q CA 1.828 57.592 55.803 -0.066 0.000 0.839 99 Q CB -0.278 28.425 28.738 -0.057 0.000 0.904 99 Q HN 0.671 nan 8.270 nan 0.000 0.427 100 E N 0.688 120.871 120.200 -0.029 0.000 2.114 100 E HA -0.238 4.113 4.350 0.001 0.000 0.199 100 E C 2.041 178.679 176.600 0.063 0.000 1.008 100 E CA 1.025 57.448 56.400 0.039 0.000 0.810 100 E CB -0.227 29.537 29.700 0.105 0.000 0.739 100 E HN 0.279 nan 8.360 nan 0.000 0.456 101 L N 0.540 121.789 121.223 0.042 0.000 2.265 101 L HA -0.198 4.143 4.340 0.001 0.000 0.215 101 L C 2.306 179.217 176.870 0.069 0.000 1.117 101 L CA 1.065 55.955 54.840 0.083 0.000 0.782 101 L CB -0.041 42.056 42.059 0.063 0.000 0.914 101 L HN 0.053 nan 8.230 nan 0.000 0.441 102 K N -0.905 119.519 120.400 0.040 0.000 2.186 102 K HA -0.092 4.228 4.320 0.001 0.000 0.202 102 K C 2.025 178.655 176.600 0.051 0.000 1.052 102 K CA 0.715 57.033 56.287 0.051 0.000 0.965 102 K CB 0.128 32.653 32.500 0.043 0.000 0.746 102 K HN 0.394 nan 8.250 nan 0.000 0.457 103 Q N 0.226 120.052 119.800 0.043 0.000 2.224 103 Q HA -0.129 4.211 4.340 0.001 0.000 0.203 103 Q C 2.014 178.039 176.000 0.042 0.000 0.970 103 Q CA 0.793 56.620 55.803 0.039 0.000 0.865 103 Q CB 0.123 28.882 28.738 0.035 0.000 0.922 103 Q HN 0.173 nan 8.270 nan 0.000 0.445 104 Q N 0.740 120.571 119.800 0.052 0.000 2.167 104 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 104 Q C 0.059 176.084 176.000 0.042 0.000 0.970 104 Q CA 0.947 56.780 55.803 0.050 0.000 0.855 104 Q CB 0.179 28.960 28.738 0.071 0.000 0.911 104 Q HN 0.164 nan 8.270 nan 0.000 0.438 105 N N -0.489 118.242 118.700 0.053 0.000 2.571 105 N HA 0.140 4.880 4.740 0.001 0.000 0.286 105 N C -2.229 173.319 175.510 0.064 0.000 1.138 105 N CA -1.377 51.704 53.050 0.052 0.000 0.859 105 N CB 1.659 40.180 38.487 0.056 0.000 1.414 105 N HN -0.231 nan 8.380 nan 0.000 0.529 106 P HA -0.224 nan 4.420 nan 0.000 0.214 106 P C 0.076 177.425 177.300 0.082 0.000 1.169 106 P CA 1.355 64.492 63.100 0.062 0.000 0.908 106 P CB 0.201 31.931 31.700 0.050 0.000 0.791 107 R N -0.220 120.333 120.500 0.088 0.000 3.457 107 R HA 0.097 4.437 4.340 0.001 0.000 0.218 107 R C 0.420 176.817 176.300 0.162 0.000 1.833 107 R CA -0.369 55.802 56.100 0.119 0.000 1.554 107 R CB -1.135 29.233 30.300 0.112 0.000 1.143 107 R HN 0.182 nan 8.270 nan 0.000 0.557 108 L N 0.843 122.157 121.223 0.152 0.000 2.278 108 L HA 0.164 4.505 4.340 0.001 0.000 0.287 108 L C -0.444 176.561 176.870 0.224 0.000 1.072 108 L CA -0.262 54.694 54.840 0.193 0.000 0.819 108 L CB 1.257 43.402 42.059 0.144 0.000 1.176 108 L HN -0.158 nan 8.230 nan 0.000 0.435 109 V N 6.690 126.796 119.914 0.321 0.000 2.370 109 V HA 0.202 4.322 4.120 0.001 0.000 0.279 109 V C -0.460 175.771 176.094 0.228 0.000 1.029 109 V CA -0.528 61.898 62.300 0.210 0.000 0.870 109 V CB 0.918 32.767 31.823 0.043 0.000 0.984 109 V HN 0.689 nan 8.190 nan 0.000 0.451 110 Y N 4.903 125.224 120.300 0.034 0.000 2.434 110 Y HA 0.545 5.095 4.550 0.001 0.000 0.341 110 Y C -0.253 175.640 175.900 -0.012 0.000 0.965 110 Y CA -0.929 57.183 58.100 0.020 0.000 1.205 110 Y CB 1.323 39.797 38.460 0.024 0.000 1.121 110 Y HN 0.434 nan 8.280 nan 0.000 0.507 111 V N 7.238 127.201 119.914 0.081 0.000 2.368 111 V HA 0.090 4.210 4.120 0.001 0.000 0.266 111 V C -0.167 175.789 176.094 -0.230 0.000 1.045 111 V CA -0.417 61.805 62.300 -0.129 0.000 0.899 111 V CB 0.595 32.362 31.823 -0.093 0.000 1.006 111 V HN 0.891 nan 8.190 nan 0.000 0.470 112 C N 5.182 124.236 119.300 -0.411 0.000 2.369 112 C HA 0.587 5.047 4.460 0.001 0.000 0.322 112 C C -0.427 174.473 174.990 -0.150 0.000 1.258 112 C CA -0.660 58.144 59.018 -0.357 0.000 1.487 112 C CB 0.863 28.195 27.740 -0.681 0.000 2.165 112 C HN 0.902 nan 8.230 nan 0.000 0.483 113 D N 7.157 127.533 120.400 -0.041 0.000 2.473 113 D HA 0.339 4.979 4.640 0.001 0.000 0.226 113 D C -1.962 174.301 176.300 -0.061 0.000 1.089 113 D CA -2.017 51.962 54.000 -0.035 0.000 0.883 113 D CB 1.349 42.166 40.800 0.027 0.000 1.029 113 D HN 0.494 nan 8.370 nan 0.000 0.517 114 P HA -0.015 nan 4.420 nan 0.000 0.238 114 P C -0.141 176.869 177.300 -0.483 0.000 1.729 114 P CA -0.258 62.496 63.100 -0.576 0.000 1.055 114 P CB -0.204 31.157 31.700 -0.566 0.000 1.980 115 V N 3.327 123.136 119.914 -0.175 0.000 2.434 115 V HA 0.011 4.132 4.120 0.001 0.000 0.281 115 V C 1.679 177.815 176.094 0.070 0.000 1.005 115 V CA 0.977 63.307 62.300 0.051 0.000 1.089 115 V CB -0.257 31.745 31.823 0.298 0.000 0.978 115 V HN 0.414 nan 8.190 nan 0.000 0.474 116 M N 2.779 122.360 119.600 -0.030 0.000 2.180 116 M HA 0.440 4.920 4.480 0.001 0.000 0.266 116 M C 0.780 176.897 176.300 -0.304 0.000 1.200 116 M CA 0.691 55.961 55.300 -0.051 0.000 1.101 116 M CB 1.539 34.059 32.600 -0.133 0.000 1.769 116 M HN 0.798 nan 8.290 nan 0.000 0.609 117 G N -0.296 108.205 108.800 -0.499 0.000 2.322 117 G HA2 0.284 4.244 3.960 0.001 0.000 0.295 117 G HA3 0.284 4.244 3.960 0.001 0.000 0.295 117 G C -2.485 172.179 174.900 -0.393 0.000 1.369 117 G CA -0.609 43.898 45.100 -0.989 0.000 0.821 117 G HN -0.009 nan 8.290 nan 0.000 0.536 118 D N -0.335 119.761 120.400 -0.506 0.000 2.340 118 D HA 0.644 5.285 4.640 0.001 0.000 0.243 118 D C -0.071 175.826 176.300 -0.671 0.000 0.988 118 D CA -0.221 53.588 54.000 -0.319 0.000 0.959 118 D CB 1.969 42.711 40.800 -0.096 0.000 1.226 118 D HN 0.558 nan 8.370 nan 0.000 0.509 119 Q N 1.179 120.723 119.800 -0.426 0.000 2.873 119 Q HA 0.573 4.913 4.340 0.001 0.000 0.297 119 Q C -1.086 174.791 176.000 -0.206 0.000 1.064 119 Q CA -0.871 54.672 55.803 -0.433 0.000 0.816 119 Q CB 2.062 30.659 28.738 -0.236 0.000 1.481 119 Q HN 0.490 nan 8.270 nan 0.000 0.488 120 R N 0.611 121.020 120.500 -0.151 0.000 2.980 120 R HA 0.131 4.471 4.340 0.001 0.000 0.211 120 R C -0.910 175.353 176.300 -0.062 0.000 1.542 120 R CA 0.174 56.219 56.100 -0.091 0.000 0.924 120 R CB -0.386 29.859 30.300 -0.092 0.000 1.492 120 R HN 0.902 nan 8.270 nan 0.000 0.436 121 N N 0.700 119.378 118.700 -0.037 0.000 2.936 121 N HA -0.207 4.533 4.740 0.001 0.000 0.236 121 N C 0.619 176.127 175.510 -0.004 0.000 0.930 121 N CA 1.872 54.913 53.050 -0.014 0.000 0.966 121 N CB -0.862 37.616 38.487 -0.015 0.000 1.090 121 N HN 0.878 nan 8.380 nan 0.000 0.592 122 G N 0.498 109.287 108.800 -0.018 0.000 2.797 122 G HA2 -0.226 3.734 3.960 0.001 0.000 0.195 122 G HA3 -0.226 3.734 3.960 0.001 0.000 0.195 122 G C -0.138 174.742 174.900 -0.033 0.000 1.026 122 G CA 0.261 45.362 45.100 0.002 0.000 0.759 122 G HN 0.420 nan 8.290 nan 0.000 0.475 123 E N 1.454 121.615 120.200 -0.064 0.000 2.053 123 E HA 0.491 4.842 4.350 0.001 0.000 0.297 123 E C 0.870 177.354 176.600 -0.194 0.000 1.173 123 E CA 0.534 56.879 56.400 -0.093 0.000 1.219 123 E CB -0.702 28.954 29.700 -0.073 0.000 1.103 123 E HN 0.559 nan 8.360 nan 0.000 0.476 124 G N 1.252 109.885 108.800 -0.278 0.000 2.644 124 G HA2 0.829 4.790 3.960 0.001 0.000 0.307 124 G HA3 0.829 4.790 3.960 0.001 0.000 0.307 124 G C -1.171 173.410 174.900 -0.531 0.000 1.250 124 G CA -0.295 44.389 45.100 -0.694 0.000 0.996 124 G HN 0.515 nan 8.290 nan 0.000 0.489 125 A N -0.116 122.274 122.820 -0.717 0.000 2.585 125 A HA 0.551 4.872 4.320 0.001 0.000 0.299 125 A C -0.418 177.116 177.584 -0.083 0.000 1.047 125 A CA -0.687 51.259 52.037 -0.150 0.000 0.723 125 A CB 0.534 19.486 19.000 -0.080 0.000 1.275 125 A HN 0.706 nan 8.150 nan 0.000 0.408 126 M N 1.726 121.416 119.600 0.150 0.000 2.243 126 M HA 0.278 4.759 4.480 0.001 0.000 0.341 126 M C 0.192 176.537 176.300 0.076 0.000 1.130 126 M CA 0.340 55.690 55.300 0.083 0.000 1.162 126 M CB 0.141 32.812 32.600 0.119 0.000 1.497 126 M HN 0.829 nan 8.290 nan 0.000 0.456 127 Y N 0.324 120.703 120.300 0.132 0.000 2.696 127 Y HA 0.562 5.112 4.550 0.001 0.000 0.260 127 Y C -0.317 175.677 175.900 0.157 0.000 1.165 127 Y CA -1.464 56.700 58.100 0.107 0.000 1.189 127 Y CB -1.091 37.407 38.460 0.063 0.000 1.180 127 Y HN 0.358 nan 8.280 nan 0.000 0.538 128 V N -3.371 116.766 119.914 0.371 0.000 3.078 128 V HA 0.772 4.893 4.120 0.001 0.000 0.311 128 V C -3.009 173.189 176.094 0.172 0.000 1.138 128 V CA -3.220 59.251 62.300 0.285 0.000 1.007 128 V CB 1.984 33.984 31.823 0.295 0.000 1.045 128 V HN -0.186 nan 8.190 nan 0.000 0.432 129 P HA 0.151 nan 4.420 nan 0.000 0.266 129 P C -0.103 177.249 177.300 0.086 0.000 1.195 129 P CA 0.263 63.418 63.100 0.092 0.000 0.768 129 P CB 0.404 32.144 31.700 0.067 0.000 0.838 130 D N 1.715 122.158 120.400 0.072 0.000 2.263 130 D HA -0.179 4.461 4.640 0.001 0.000 0.208 130 D C 0.758 177.089 176.300 0.051 0.000 0.971 130 D CA 0.956 54.992 54.000 0.060 0.000 0.867 130 D CB -0.868 39.962 40.800 0.048 0.000 0.929 130 D HN 0.420 nan 8.370 nan 0.000 0.492 131 D N 0.468 120.895 120.400 0.045 0.000 2.407 131 D HA -0.124 4.517 4.640 0.001 0.000 0.234 131 D C 1.650 177.967 176.300 0.029 0.000 1.029 131 D CA 0.210 54.229 54.000 0.031 0.000 0.937 131 D CB -0.495 40.320 40.800 0.025 0.000 0.882 131 D HN 0.321 nan 8.370 nan 0.000 0.531 132 L N -0.821 120.435 121.223 0.055 0.000 2.357 132 L HA 0.096 4.437 4.340 0.001 0.000 0.211 132 L C 2.096 179.048 176.870 0.136 0.000 1.075 132 L CA -0.099 54.782 54.840 0.068 0.000 0.830 132 L CB -0.275 41.866 42.059 0.137 0.000 0.996 132 L HN 0.050 nan 8.230 nan 0.000 0.467 133 L N 1.815 123.114 121.223 0.126 0.000 2.051 133 L HA -0.136 4.204 4.340 0.001 0.000 0.214 133 L C -0.563 176.357 176.870 0.084 0.000 1.076 133 L CA 2.351 57.254 54.840 0.104 0.000 0.758 133 L CB -1.506 40.566 42.059 0.022 0.000 0.890 133 L HN 0.061 nan 8.230 nan 0.000 0.433 134 P HA -0.118 nan 4.420 nan 0.000 0.216 134 P C 2.059 179.373 177.300 0.023 0.000 1.153 134 P CA 1.587 64.702 63.100 0.026 0.000 0.848 134 P CB -0.009 31.699 31.700 0.013 0.000 0.787 135 V N -1.664 118.249 119.914 -0.001 0.000 2.270 135 V HA -0.270 3.850 4.120 0.001 0.000 0.245 135 V C 2.195 178.275 176.094 -0.024 0.000 1.043 135 V CA 1.775 64.043 62.300 -0.052 0.000 1.014 135 V CB -1.514 30.221 31.823 -0.146 0.000 0.645 135 V HN 0.064 nan 8.190 nan 0.000 0.447 136 Y N 0.132 120.432 120.300 -0.001 0.000 2.097 136 Y HA -0.266 4.284 4.550 0.001 0.000 0.282 136 Y C 2.911 178.801 175.900 -0.017 0.000 1.152 136 Y CA 2.210 60.306 58.100 -0.006 0.000 1.136 136 Y CB -0.223 38.225 38.460 -0.021 0.000 0.975 136 Y HN 0.028 nan 8.280 nan 0.000 0.498 137 R N 0.424 121.013 120.500 0.148 0.000 2.070 137 R HA -0.198 4.142 4.340 0.001 0.000 0.233 137 R C 1.946 178.272 176.300 0.043 0.000 1.137 137 R CA 2.157 58.294 56.100 0.061 0.000 0.945 137 R CB -0.161 30.155 30.300 0.026 0.000 0.845 137 R HN 0.430 nan 8.270 nan 0.000 0.430 138 E N -0.632 119.589 120.200 0.035 0.000 2.060 138 E HA -0.082 4.268 4.350 0.001 0.000 0.189 138 E C 1.988 178.600 176.600 0.020 0.000 0.974 138 E CA 1.019 57.431 56.400 0.021 0.000 0.808 138 E CB 0.298 30.005 29.700 0.010 0.000 0.768 138 E HN 0.244 nan 8.360 nan 0.000 0.453 139 K N -0.027 120.382 120.400 0.015 0.000 2.157 139 K HA 0.062 4.383 4.320 0.001 0.000 0.207 139 K C 2.169 178.792 176.600 0.038 0.000 1.030 139 K CA 0.464 56.757 56.287 0.010 0.000 0.965 139 K CB 0.022 32.510 32.500 -0.021 0.000 0.877 139 K HN -0.104 nan 8.250 nan 0.000 0.460 140 V N 1.691 121.632 119.914 0.044 0.000 2.223 140 V HA -0.237 3.884 4.120 0.001 0.000 0.244 140 V C 2.333 178.519 176.094 0.153 0.000 1.045 140 V CA 1.677 64.051 62.300 0.123 0.000 1.000 140 V CB -0.477 31.415 31.823 0.115 0.000 0.635 140 V HN 0.071 nan 8.190 nan 0.000 0.445 141 V N 0.454 120.449 119.914 0.134 0.000 2.380 141 V HA -0.192 3.928 4.120 0.001 0.000 0.251 141 V C 0.073 176.195 176.094 0.047 0.000 1.063 141 V CA 2.535 64.873 62.300 0.063 0.000 1.055 141 V CB -2.007 29.838 31.823 0.035 0.000 0.657 141 V HN 0.511 nan 8.190 nan 0.000 0.455 142 P HA -0.129 nan 4.420 nan 0.000 0.218 142 P C 1.635 178.976 177.300 0.069 0.000 1.146 142 P CA 1.820 64.950 63.100 0.051 0.000 0.813 142 P CB -0.100 31.627 31.700 0.044 0.000 0.778 143 V N -5.425 114.554 119.914 0.108 0.000 3.660 143 V HA 0.458 4.578 4.120 0.001 0.000 0.276 143 V C 0.898 177.127 176.094 0.224 0.000 1.317 143 V CA 0.056 62.448 62.300 0.152 0.000 1.097 143 V CB -1.073 30.847 31.823 0.162 0.000 0.863 143 V HN -0.066 nan 8.190 nan 0.000 0.438 144 A N 0.905 123.801 122.820 0.126 0.000 2.386 144 A HA 0.428 4.748 4.320 0.001 0.000 0.248 144 A C 0.614 178.185 177.584 -0.022 0.000 1.082 144 A CA 0.395 52.383 52.037 -0.082 0.000 0.789 144 A CB 0.150 18.946 19.000 -0.340 0.000 1.025 144 A HN 0.476 nan 8.150 nan 0.000 0.490 145 D N -0.007 120.372 120.400 -0.034 0.000 2.469 145 D HA 0.251 4.892 4.640 0.001 0.000 0.213 145 D C -0.518 175.765 176.300 -0.028 0.000 1.135 145 D CA 0.732 54.737 54.000 0.008 0.000 0.834 145 D CB 0.585 41.419 40.800 0.057 0.000 1.009 145 D HN 0.445 nan 8.370 nan 0.000 0.507 146 I N 2.504 123.018 120.570 -0.093 0.000 2.598 146 I HA 0.181 4.352 4.170 0.001 0.000 0.277 146 I C -0.656 175.387 176.117 -0.123 0.000 1.179 146 I CA -0.540 60.709 61.300 -0.085 0.000 1.081 146 I CB 1.687 39.638 38.000 -0.082 0.000 1.272 146 I HN -0.177 nan 8.210 nan 0.000 0.471 147 I N 2.397 122.898 120.570 -0.114 0.000 2.577 147 I HA 0.748 4.918 4.170 0.001 0.000 0.305 147 I C 0.133 176.200 176.117 -0.084 0.000 0.986 147 I CA -0.366 60.858 61.300 -0.126 0.000 1.189 147 I CB 2.218 40.131 38.000 -0.146 0.000 1.355 147 I HN 0.517 nan 8.210 nan 0.000 0.476 148 T N 1.779 116.285 114.554 -0.080 0.000 3.305 148 T HA 0.541 4.891 4.350 0.001 0.000 0.348 148 T C -2.764 171.859 174.700 -0.128 0.000 1.394 148 T CA -1.498 60.556 62.100 -0.076 0.000 1.549 148 T CB 0.515 69.384 68.868 0.002 0.000 0.962 148 T HN 0.476 nan 8.240 nan 0.000 0.609 149 P HA 0.402 nan 4.420 nan 0.000 0.281 149 P C -0.028 177.191 177.300 -0.136 0.000 1.264 149 P CA -0.676 62.334 63.100 -0.150 0.000 0.824 149 P CB 1.027 32.628 31.700 -0.165 0.000 1.092 150 N N -0.296 118.340 118.700 -0.108 0.000 2.294 150 N HA -0.007 4.733 4.740 0.001 0.000 0.248 150 N C 1.247 176.723 175.510 -0.057 0.000 1.300 150 N CA -0.350 52.662 53.050 -0.064 0.000 0.925 150 N CB 0.265 38.758 38.487 0.010 0.000 1.188 150 N HN 0.516 nan 8.380 nan 0.000 0.512 151 Q N 0.004 119.792 119.800 -0.021 0.000 2.083 151 Q HA -0.157 4.183 4.340 0.001 0.000 0.198 151 Q C 1.664 177.668 176.000 0.007 0.000 0.969 151 Q CA 1.270 57.061 55.803 -0.021 0.000 0.838 151 Q CB -0.051 28.680 28.738 -0.010 0.000 0.900 151 Q HN 0.643 nan 8.270 nan 0.000 0.436 152 F N 1.732 121.614 119.950 -0.115 0.000 2.046 152 F HA -0.197 4.331 4.527 0.000 0.000 0.297 152 F C 1.874 177.596 175.800 -0.131 0.000 1.123 152 F CA 2.190 60.118 58.000 -0.121 0.000 1.199 152 F CB -0.380 38.540 39.000 -0.133 0.000 0.972 152 F HN 0.126 nan 8.300 nan 0.000 0.474 153 E N -0.054 120.023 120.200 -0.204 0.000 2.085 153 E HA -0.224 4.126 4.350 0.001 0.000 0.194 153 E C 2.285 178.708 176.600 -0.295 0.000 0.994 153 E CA 1.332 57.532 56.400 -0.333 0.000 0.801 153 E CB -0.453 29.123 29.700 -0.208 0.000 0.743 153 E HN 0.497 nan 8.360 nan 0.000 0.453 154 A N 0.838 123.535 122.820 -0.204 0.000 1.930 154 A HA -0.203 4.117 4.320 0.001 0.000 0.217 154 A C 1.865 179.340 177.584 -0.182 0.000 1.175 154 A CA 1.288 53.220 52.037 -0.176 0.000 0.627 154 A CB -0.309 18.609 19.000 -0.136 0.000 0.815 154 A HN 0.163 nan 8.150 nan 0.000 0.443 155 E N -0.257 119.825 120.200 -0.196 0.000 2.077 155 E HA -0.144 4.207 4.350 0.001 0.000 0.193 155 E C 1.912 178.375 176.600 -0.230 0.000 0.989 155 E CA 1.024 57.313 56.400 -0.186 0.000 0.800 155 E CB -0.233 29.375 29.700 -0.154 0.000 0.746 155 E HN 0.606 nan 8.360 nan 0.000 0.452 156 L N 0.524 121.532 121.223 -0.358 0.000 2.056 156 L HA -0.201 4.139 4.340 0.001 0.000 0.207 156 L C 2.361 179.101 176.870 -0.215 0.000 1.078 156 L CA 0.897 55.527 54.840 -0.349 0.000 0.749 156 L CB -0.175 41.563 42.059 -0.534 0.000 0.901 156 L HN 0.196 nan 8.230 nan 0.000 0.433 157 L N -0.845 120.258 121.223 -0.201 0.000 2.056 157 L HA -0.195 4.146 4.340 0.001 0.000 0.207 157 L C 2.641 179.452 176.870 -0.098 0.000 1.078 157 L CA 1.913 56.674 54.840 -0.131 0.000 0.749 157 L CB -0.808 41.172 42.059 -0.132 0.000 0.901 157 L HN 0.435 nan 8.230 nan 0.000 0.433 158 T N -3.849 110.641 114.554 -0.106 0.000 3.043 158 T HA 0.122 4.472 4.350 0.001 0.000 0.263 158 T C 1.533 176.190 174.700 -0.071 0.000 1.094 158 T CA 0.510 62.563 62.100 -0.078 0.000 1.127 158 T CB 0.112 68.932 68.868 -0.079 0.000 0.905 158 T HN 0.468 nan 8.240 nan 0.000 0.490 159 G N 1.609 110.355 108.800 -0.090 0.000 2.153 159 G HA2 -0.298 3.662 3.960 0.001 0.000 0.252 159 G HA3 -0.298 3.662 3.960 0.001 0.000 0.252 159 G C 0.042 174.903 174.900 -0.064 0.000 0.994 159 G CA 0.266 45.321 45.100 -0.075 0.000 0.698 159 G HN 0.883 nan 8.290 nan 0.000 0.521 160 R N -0.139 120.315 120.500 -0.076 0.000 2.561 160 R HA 0.591 4.932 4.340 0.001 0.000 0.297 160 R C -0.194 176.045 176.300 -0.102 0.000 0.969 160 R CA -0.892 55.167 56.100 -0.069 0.000 0.879 160 R CB 0.886 31.154 30.300 -0.053 0.000 1.178 160 R HN 0.110 nan 8.270 nan 0.000 0.445 161 K N 3.705 124.033 120.400 -0.120 0.000 2.249 161 K HA 0.293 4.614 4.320 0.001 0.000 0.280 161 K C -0.364 176.011 176.600 -0.375 0.000 1.033 161 K CA -0.183 55.973 56.287 -0.219 0.000 0.946 161 K CB 0.995 33.367 32.500 -0.214 0.000 1.005 161 K HN 0.468 nan 8.250 nan 0.000 0.469 162 I N 4.224 124.589 120.570 -0.342 0.000 2.342 162 I HA 0.090 4.261 4.170 0.001 0.000 0.291 162 I C 0.848 176.740 176.117 -0.375 0.000 1.010 162 I CA -0.311 60.815 61.300 -0.290 0.000 1.308 162 I CB 0.789 38.707 38.000 -0.137 0.000 1.400 162 I HN 0.759 nan 8.210 nan 0.000 0.488 163 H N 3.008 122.076 119.070 -0.003 0.000 2.657 163 H HA 0.193 4.749 4.556 0.001 0.000 0.262 163 H C 0.650 175.975 175.328 -0.004 0.000 0.965 163 H CA 0.257 56.303 56.048 -0.003 0.000 1.184 163 H CB 0.748 30.508 29.762 -0.003 0.000 1.443 163 H HN 0.600 nan 8.280 nan 0.000 0.462 164 S N -0.373 115.394 115.700 0.111 0.000 2.715 164 S HA 0.215 4.685 4.470 0.001 0.000 0.307 164 S C 0.962 175.579 174.600 0.029 0.000 1.119 164 S CA -0.793 57.443 58.200 0.061 0.000 0.937 164 S CB 3.118 66.352 63.200 0.057 0.000 1.150 164 S HN 0.163 nan 8.310 nan 0.000 0.521 165 Q N -0.126 119.687 119.800 0.022 0.000 2.119 165 Q HA -0.131 4.209 4.340 0.001 0.000 0.201 165 Q C 1.756 177.763 176.000 0.013 0.000 0.972 165 Q CA 1.729 57.540 55.803 0.013 0.000 0.847 165 Q CB -0.189 28.557 28.738 0.014 0.000 0.903 165 Q HN 0.817 nan 8.270 nan 0.000 0.433 166 E N 1.069 121.279 120.200 0.017 0.000 2.072 166 E HA -0.222 4.128 4.350 0.001 0.000 0.191 166 E C 1.571 178.181 176.600 0.016 0.000 0.985 166 E CA 1.688 58.098 56.400 0.017 0.000 0.801 166 E CB -0.124 29.587 29.700 0.019 0.000 0.750 166 E HN 0.409 nan 8.360 nan 0.000 0.452 167 E N -0.636 119.575 120.200 0.019 0.000 2.153 167 E HA -0.165 4.185 4.350 0.001 0.000 0.194 167 E C 1.836 178.431 176.600 -0.009 0.000 0.988 167 E CA 0.923 57.330 56.400 0.011 0.000 0.811 167 E CB -0.207 29.506 29.700 0.021 0.000 0.746 167 E HN 0.368 nan 8.360 nan 0.000 0.466 168 A N 1.073 123.887 122.820 -0.010 0.000 1.845 168 A HA -0.183 4.137 4.320 0.001 0.000 0.215 168 A C 2.154 179.731 177.584 -0.012 0.000 1.195 168 A CA 1.324 53.348 52.037 -0.021 0.000 0.616 168 A CB -0.872 18.118 19.000 -0.016 0.000 0.832 168 A HN 0.303 nan 8.150 nan 0.000 0.443 169 L N -0.647 120.578 121.223 0.004 0.000 2.189 169 L HA -0.219 4.121 4.340 0.001 0.000 0.214 169 L C 2.418 179.302 176.870 0.022 0.000 1.097 169 L CA 1.534 56.385 54.840 0.018 0.000 0.764 169 L CB -0.604 41.469 42.059 0.023 0.000 0.900 169 L HN 0.500 nan 8.230 nan 0.000 0.436 170 E N -0.595 119.612 120.200 0.012 0.000 2.371 170 E HA -0.071 4.279 4.350 0.001 0.000 0.194 170 E C 2.146 178.747 176.600 0.001 0.000 1.012 170 E CA 0.392 56.800 56.400 0.013 0.000 0.860 170 E CB 0.410 30.116 29.700 0.010 0.000 0.811 170 E HN 0.301 nan 8.360 nan 0.000 0.502 171 V N 0.801 120.705 119.914 -0.017 0.000 2.878 171 V HA -0.113 4.008 4.120 0.001 0.000 0.250 171 V C 2.055 178.119 176.094 -0.050 0.000 1.075 171 V CA 0.932 63.209 62.300 -0.039 0.000 1.096 171 V CB -0.109 31.678 31.823 -0.059 0.000 0.724 171 V HN 0.283 nan 8.190 nan 0.000 0.467 172 M N -0.554 119.021 119.600 -0.041 0.000 2.254 172 M HA -0.107 4.374 4.480 0.001 0.000 0.265 172 M C 1.764 178.046 176.300 -0.029 0.000 1.066 172 M CA 1.436 56.688 55.300 -0.081 0.000 1.123 172 M CB -0.423 32.147 32.600 -0.051 0.000 1.388 172 M HN 0.277 nan 8.290 nan 0.000 0.425 173 D N 0.453 120.900 120.400 0.078 0.000 2.144 173 D HA -0.106 4.535 4.640 0.001 0.000 0.200 173 D C 1.843 178.197 176.300 0.090 0.000 0.978 173 D CA 1.276 55.370 54.000 0.156 0.000 0.833 173 D CB -0.146 40.710 40.800 0.093 0.000 0.961 173 D HN 0.316 nan 8.370 nan 0.000 0.470 174 M N -0.245 119.370 119.600 0.026 0.000 2.296 174 M HA -0.071 4.409 4.480 0.001 0.000 0.265 174 M C 1.894 178.189 176.300 -0.009 0.000 1.064 174 M CA 0.747 56.051 55.300 0.007 0.000 1.109 174 M CB 0.083 32.675 32.600 -0.015 0.000 1.396 174 M HN 0.037 nan 8.290 nan 0.000 0.430 175 L N -1.347 119.846 121.223 -0.050 0.000 2.007 175 L HA -0.207 4.133 4.340 0.001 0.000 0.205 175 L C 2.566 179.403 176.870 -0.055 0.000 1.073 175 L CA 0.974 55.755 54.840 -0.099 0.000 0.744 175 L CB -1.075 40.866 42.059 -0.198 0.000 0.898 175 L HN 0.317 nan 8.230 nan 0.000 0.435 176 H N 0.085 119.147 119.070 -0.014 0.000 2.394 176 H HA -0.158 4.398 4.556 0.001 0.000 0.297 176 H C 2.363 177.690 175.328 -0.003 0.000 1.113 176 H CA 1.834 57.878 56.048 -0.007 0.000 1.277 176 H CB -0.338 29.422 29.762 -0.003 0.000 1.370 176 H HN 0.392 nan 8.280 nan 0.000 0.506 177 S N -0.366 115.409 115.700 0.126 0.000 2.720 177 S HA 0.043 4.513 4.470 0.001 0.000 0.222 177 S C 1.720 176.345 174.600 0.041 0.000 0.958 177 S CA 0.216 58.457 58.200 0.068 0.000 0.943 177 S CB -0.158 63.071 63.200 0.048 0.000 0.779 177 S HN 0.285 nan 8.310 nan 0.000 0.526 178 M N -0.227 119.394 119.600 0.036 0.000 2.449 178 M HA 0.328 4.809 4.480 0.001 0.000 0.262 178 M C 1.633 177.949 176.300 0.027 0.000 1.152 178 M CA 0.845 56.156 55.300 0.019 0.000 1.104 178 M CB 0.881 33.479 32.600 -0.003 0.000 1.416 178 M HN 0.617 nan 8.290 nan 0.000 0.519 179 G N 0.592 109.416 108.800 0.041 0.000 4.386 179 G HA2 -0.050 3.911 3.960 0.001 0.000 0.185 179 G HA3 -0.050 3.911 3.960 0.001 0.000 0.185 179 G C -2.395 172.541 174.900 0.059 0.000 1.725 179 G CA -0.629 44.500 45.100 0.048 0.000 0.941 179 G HN 0.205 nan 8.290 nan 0.000 0.315 180 P HA 0.239 nan 4.420 nan 0.000 0.261 180 P C -0.630 176.749 177.300 0.131 0.000 1.183 180 P CA 0.501 63.619 63.100 0.030 0.000 0.761 180 P CB 0.790 32.460 31.700 -0.049 0.000 0.785 181 D N 1.111 121.599 120.400 0.146 0.000 2.340 181 D HA 0.029 4.669 4.640 0.001 0.000 0.220 181 D C 0.090 176.543 176.300 0.254 0.000 1.039 181 D CA 0.965 55.096 54.000 0.218 0.000 0.866 181 D CB 0.295 41.157 40.800 0.103 0.000 0.913 181 D HN 0.318 nan 8.370 nan 0.000 0.523 182 T N 0.223 114.865 114.554 0.146 0.000 2.928 182 T HA 0.457 4.808 4.350 0.001 0.000 0.296 182 T C -0.582 174.104 174.700 -0.024 0.000 1.000 182 T CA -0.512 61.648 62.100 0.100 0.000 0.989 182 T CB 2.687 71.590 68.868 0.058 0.000 1.005 182 T HN -0.343 nan 8.240 nan 0.000 0.442 183 V N 3.564 123.438 119.914 -0.067 0.000 2.623 183 V HA 0.624 4.744 4.120 0.001 0.000 0.304 183 V C -0.862 175.197 176.094 -0.058 0.000 1.054 183 V CA -0.723 61.491 62.300 -0.143 0.000 0.882 183 V CB 2.186 33.807 31.823 -0.336 0.000 1.002 183 V HN 0.714 nan 8.190 nan 0.000 0.424 184 V N 6.125 126.016 119.914 -0.038 0.000 2.447 184 V HA 0.472 4.592 4.120 0.001 0.000 0.292 184 V C -0.273 175.777 176.094 -0.074 0.000 1.021 184 V CA -0.334 61.963 62.300 -0.006 0.000 0.850 184 V CB 1.949 33.831 31.823 0.099 0.000 1.005 184 V HN 0.746 nan 8.190 nan 0.000 0.426 185 I N 4.851 125.372 120.570 -0.080 0.000 2.278 185 I HA 0.092 4.263 4.170 0.001 0.000 0.296 185 I C 1.912 177.943 176.117 -0.144 0.000 1.121 185 I CA 0.054 61.287 61.300 -0.111 0.000 1.267 185 I CB 1.365 39.315 38.000 -0.084 0.000 1.447 185 I HN 0.849 nan 8.210 nan 0.000 0.509 186 T N 1.225 115.624 114.554 -0.258 0.000 2.918 186 T HA -0.114 4.236 4.350 0.001 0.000 0.271 186 T C 0.628 175.189 174.700 -0.231 0.000 1.104 186 T CA 1.004 62.860 62.100 -0.407 0.000 1.114 186 T CB -0.218 68.233 68.868 -0.694 0.000 0.855 186 T HN 0.659 nan 8.240 nan 0.000 0.518 187 S N -0.480 115.136 115.700 -0.141 0.000 2.578 187 S HA 0.548 5.018 4.470 0.001 0.000 0.285 187 S C -0.858 173.709 174.600 -0.054 0.000 1.126 187 S CA -0.442 57.710 58.200 -0.080 0.000 0.878 187 S CB 1.418 64.575 63.200 -0.071 0.000 1.091 187 S HN 0.934 nan 8.310 nan 0.000 0.450 188 S N 1.160 116.840 115.700 -0.033 0.000 2.667 188 S HA 0.565 5.036 4.470 0.001 0.000 0.292 188 S C 0.014 174.605 174.600 -0.015 0.000 1.126 188 S CA -0.982 57.204 58.200 -0.024 0.000 0.881 188 S CB 1.247 64.435 63.200 -0.021 0.000 1.132 188 S HN 0.774 nan 8.310 nan 0.000 0.492 189 N N -0.439 118.253 118.700 -0.013 0.000 2.353 189 N HA 0.242 4.982 4.740 0.001 0.000 0.185 189 N C -0.259 175.249 175.510 -0.002 0.000 1.098 189 N CA -0.058 52.986 53.050 -0.010 0.000 0.872 189 N CB -0.124 38.358 38.487 -0.010 0.000 0.970 189 N HN 0.451 nan 8.380 nan 0.000 0.467 190 L N 2.125 123.348 121.223 -0.000 0.000 2.499 190 L HA 0.014 4.354 4.340 0.001 0.000 0.273 190 L C 0.188 177.061 176.870 0.006 0.000 1.195 190 L CA -0.252 54.591 54.840 0.006 0.000 0.882 190 L CB 0.281 42.343 42.059 0.006 0.000 1.133 190 L HN 0.164 nan 8.230 nan 0.000 0.483 191 L N 4.332 125.558 121.223 0.004 0.000 2.462 191 L HA 0.047 4.387 4.340 0.001 0.000 0.272 191 L C 0.631 177.503 176.870 0.004 0.000 1.166 191 L CA 0.386 55.225 54.840 -0.002 0.000 0.880 191 L CB 0.798 42.852 42.059 -0.009 0.000 1.142 191 L HN 0.741 nan 8.230 nan 0.000 0.473 192 S N 5.730 121.436 115.700 0.011 0.000 2.565 192 S HA 0.380 4.850 4.470 0.001 0.000 0.276 192 S C -1.693 172.907 174.600 0.001 0.000 1.326 192 S CA -1.027 57.190 58.200 0.028 0.000 1.045 192 S CB 0.734 63.981 63.200 0.080 0.000 0.918 192 S HN 0.679 nan 8.310 nan 0.000 0.505 193 P HA -0.009 nan 4.420 nan 0.000 0.274 193 P C 0.075 177.352 177.300 -0.039 0.000 1.370 193 P CA 0.444 63.538 63.100 -0.010 0.000 0.760 193 P CB -0.155 31.549 31.700 0.006 0.000 1.308 194 R N -0.944 119.507 120.500 -0.081 0.000 2.569 194 R HA 0.375 4.715 4.340 0.001 0.000 0.422 194 R C 0.471 176.548 176.300 -0.372 0.000 0.980 194 R CA 0.223 56.187 56.100 -0.225 0.000 1.164 194 R CB 1.058 31.198 30.300 -0.266 0.000 1.520 194 R HN 0.218 nan 8.270 nan 0.000 0.567 195 G N 0.812 109.483 108.800 -0.215 0.000 2.663 195 G HA2 -0.275 3.686 3.960 0.001 0.000 0.686 195 G HA3 -0.275 3.686 3.960 0.001 0.000 0.686 195 G C 0.538 175.344 174.900 -0.155 0.000 1.246 195 G CA -0.236 44.745 45.100 -0.198 0.000 0.795 195 G HN 0.123 nan 8.290 nan 0.000 0.627 196 S N -0.506 115.133 115.700 -0.103 0.000 2.462 196 S HA -0.139 4.331 4.470 0.001 0.000 0.243 196 S C 1.458 176.021 174.600 -0.061 0.000 1.003 196 S CA 2.092 60.254 58.200 -0.063 0.000 0.970 196 S CB -0.037 63.132 63.200 -0.052 0.000 0.762 196 S HN 0.635 nan 8.310 nan 0.000 0.510 197 D N 0.131 120.462 120.400 -0.116 0.000 2.264 197 D HA 0.092 4.733 4.640 0.001 0.000 0.208 197 D C 0.139 176.466 176.300 0.044 0.000 0.966 197 D CA 0.770 54.705 54.000 -0.109 0.000 0.864 197 D CB -0.010 40.670 40.800 -0.199 0.000 0.933 197 D HN 0.409 nan 8.370 nan 0.000 0.499 198 Y N -0.375 119.821 120.300 -0.174 0.000 2.565 198 Y HA 0.534 5.084 4.550 0.001 0.000 0.325 198 Y C 0.421 176.276 175.900 -0.075 0.000 1.221 198 Y CA -1.397 56.620 58.100 -0.138 0.000 1.316 198 Y CB 0.541 38.948 38.460 -0.088 0.000 1.404 198 Y HN -0.297 nan 8.280 nan 0.000 0.527 199 L N 2.050 123.340 121.223 0.111 0.000 2.381 199 L HA 0.434 4.774 4.340 0.001 0.000 0.274 199 L C -0.699 176.196 176.870 0.042 0.000 0.988 199 L CA -0.585 54.285 54.840 0.050 0.000 0.824 199 L CB 1.956 44.029 42.059 0.024 0.000 1.263 199 L HN 0.518 nan 8.230 nan 0.000 0.410 200 M N 3.246 122.866 119.600 0.033 0.000 2.318 200 M HA 0.689 5.170 4.480 0.001 0.000 0.347 200 M C -0.710 175.592 176.300 0.003 0.000 1.175 200 M CA -0.255 55.060 55.300 0.026 0.000 1.075 200 M CB 1.681 34.297 32.600 0.027 0.000 1.614 200 M HN 0.706 nan 8.290 nan 0.000 0.456 201 A N 5.116 127.939 122.820 0.004 0.000 2.454 201 A HA 0.867 5.187 4.320 0.001 0.000 0.302 201 A C -1.812 175.773 177.584 0.002 0.000 1.079 201 A CA -0.770 51.260 52.037 -0.011 0.000 0.731 201 A CB 1.567 20.564 19.000 -0.005 0.000 1.299 201 A HN 0.868 nan 8.150 nan 0.000 0.413 202 L N 1.186 122.404 121.223 -0.008 0.000 2.410 202 L HA 0.721 5.062 4.340 0.001 0.000 0.270 202 L C 0.372 177.249 176.870 0.012 0.000 0.983 202 L CA -0.580 54.263 54.840 0.005 0.000 0.822 202 L CB 2.432 44.489 42.059 -0.005 0.000 1.285 202 L HN 0.885 nan 8.230 nan 0.000 0.409 203 G N 0.399 109.219 108.800 0.034 0.000 2.481 203 G HA2 0.625 4.586 3.960 0.001 0.000 0.315 203 G HA3 0.625 4.586 3.960 0.001 0.000 0.315 203 G C -1.375 173.565 174.900 0.067 0.000 1.231 203 G CA -0.494 44.636 45.100 0.051 0.000 0.968 203 G HN 0.408 nan 8.290 nan 0.000 0.482 204 S N 0.040 115.799 115.700 0.098 0.000 2.652 204 S HA 0.432 4.902 4.470 0.001 0.000 0.273 204 S C -1.073 173.702 174.600 0.291 0.000 1.172 204 S CA -0.624 57.688 58.200 0.186 0.000 1.009 204 S CB 1.435 64.790 63.200 0.259 0.000 1.094 204 S HN 0.789 nan 8.310 nan 0.000 0.471 205 Q N 3.443 123.344 119.800 0.169 0.000 2.316 205 Q HA 0.524 4.864 4.340 0.001 0.000 0.264 205 Q C -0.824 175.151 176.000 -0.042 0.000 0.987 205 Q CA -0.777 55.106 55.803 0.134 0.000 0.852 205 Q CB 1.283 30.076 28.738 0.091 0.000 1.287 205 Q HN 0.702 nan 8.270 nan 0.000 0.448 206 R N 2.308 122.730 120.500 -0.131 0.000 2.229 206 R HA 0.395 4.736 4.340 0.001 0.000 0.332 206 R C -1.109 175.147 176.300 -0.074 0.000 0.989 206 R CA -0.013 55.951 56.100 -0.227 0.000 0.842 206 R CB 1.183 31.242 30.300 -0.402 0.000 1.119 206 R HN 0.636 nan 8.270 nan 0.000 0.456 207 T N 2.837 117.359 114.554 -0.054 0.000 2.918 207 T HA 0.350 4.700 4.350 0.001 0.000 0.286 207 T C -0.511 174.178 174.700 -0.019 0.000 1.026 207 T CA -0.788 61.302 62.100 -0.017 0.000 1.031 207 T CB 1.566 70.432 68.868 -0.003 0.000 1.046 207 T HN 0.293 nan 8.240 nan 0.000 0.479 208 R N 1.611 122.110 120.500 -0.003 0.000 2.221 208 R HA 0.645 4.985 4.340 0.001 0.000 0.327 208 R C -0.148 176.152 176.300 0.001 0.000 1.033 208 R CA -0.382 55.717 56.100 -0.002 0.000 0.887 208 R CB 0.111 30.416 30.300 0.008 0.000 1.057 208 R HN 0.832 nan 8.270 nan 0.000 0.455 209 A N 6.029 128.847 122.820 -0.003 0.000 2.371 209 A HA 0.345 4.665 4.320 0.001 0.000 0.257 209 A C -1.515 176.071 177.584 0.003 0.000 1.089 209 A CA -1.175 50.862 52.037 -0.001 0.000 0.794 209 A CB 0.141 19.139 19.000 -0.004 0.000 1.029 209 A HN 0.779 nan 8.150 nan 0.000 0.488 210 P HA -0.090 nan 4.420 nan 0.000 0.236 210 P C -0.019 177.284 177.300 0.005 0.000 1.172 210 P CA 1.252 64.356 63.100 0.006 0.000 0.759 210 P CB 0.086 31.789 31.700 0.006 0.000 0.843 211 D N -2.388 118.013 120.400 0.003 0.000 2.599 211 D HA 0.125 4.766 4.640 0.001 0.000 0.249 211 D C 1.080 177.381 176.300 0.002 0.000 1.313 211 D CA -0.042 53.960 54.000 0.003 0.000 0.815 211 D CB -0.137 40.664 40.800 0.002 0.000 1.077 211 D HN 0.124 nan 8.370 nan 0.000 0.492 212 G N 0.793 109.595 108.800 0.002 0.000 2.184 212 G HA2 -0.346 3.615 3.960 0.001 0.000 0.264 212 G HA3 -0.346 3.615 3.960 0.001 0.000 0.264 212 G C 0.508 175.407 174.900 -0.001 0.000 0.975 212 G CA 0.614 45.715 45.100 0.002 0.000 0.642 212 G HN 0.589 nan 8.290 nan 0.000 0.536 213 S N -1.376 114.323 115.700 -0.003 0.000 2.602 213 S HA 0.607 5.078 4.470 0.001 0.000 0.257 213 S C 0.603 175.196 174.600 -0.011 0.000 1.250 213 S CA 0.464 58.661 58.200 -0.006 0.000 0.986 213 S CB 0.832 64.028 63.200 -0.005 0.000 1.040 213 S HN 1.024 nan 8.310 nan 0.000 0.562 214 V N 1.416 121.320 119.914 -0.016 0.000 2.540 214 V HA 0.639 4.759 4.120 0.001 0.000 0.302 214 V C -0.853 175.224 176.094 -0.028 0.000 1.035 214 V CA -0.664 61.620 62.300 -0.027 0.000 0.873 214 V CB 1.413 33.217 31.823 -0.032 0.000 0.992 214 V HN 0.615 nan 8.190 nan 0.000 0.428 215 V N 2.967 122.859 119.914 -0.037 0.000 2.588 215 V HA 0.686 4.806 4.120 0.001 0.000 0.304 215 V C -0.211 175.850 176.094 -0.054 0.000 1.042 215 V CA -0.317 61.963 62.300 -0.033 0.000 0.877 215 V CB 2.278 34.088 31.823 -0.021 0.000 0.996 215 V HN 0.973 nan 8.190 nan 0.000 0.425 216 T N 4.133 118.658 114.554 -0.048 0.000 3.078 216 T HA 0.309 4.659 4.350 0.001 0.000 0.328 216 T C -0.549 174.136 174.700 -0.026 0.000 0.987 216 T CA -0.378 61.683 62.100 -0.065 0.000 1.049 216 T CB 1.175 69.993 68.868 -0.084 0.000 1.011 216 T HN 0.747 nan 8.240 nan 0.000 0.463 217 Q N 2.910 122.703 119.800 -0.011 0.000 2.306 217 Q HA 0.505 4.845 4.340 0.001 0.000 0.241 217 Q C -0.541 175.476 176.000 0.028 0.000 0.948 217 Q CA -0.448 55.361 55.803 0.010 0.000 0.886 217 Q CB 0.772 29.520 28.738 0.016 0.000 1.227 217 Q HN 0.492 nan 8.270 nan 0.000 0.457 218 R N 2.821 123.339 120.500 0.029 0.000 2.698 218 R HA 0.586 4.926 4.340 0.001 0.000 0.275 218 R C -0.842 175.477 176.300 0.032 0.000 1.001 218 R CA -0.616 55.509 56.100 0.040 0.000 0.896 218 R CB 1.578 31.900 30.300 0.037 0.000 1.218 218 R HN 0.817 nan 8.270 nan 0.000 0.462 219 I N -2.256 118.335 120.570 0.036 0.000 3.279 219 I HA 0.672 4.843 4.170 0.001 0.000 0.315 219 I C -1.100 175.034 176.117 0.028 0.000 1.187 219 I CA -1.230 60.087 61.300 0.029 0.000 0.953 219 I CB 2.850 40.869 38.000 0.032 0.000 1.279 219 I HN 0.484 nan 8.210 nan 0.000 0.465 220 R N 2.666 123.180 120.500 0.025 0.000 2.542 220 R HA 0.618 4.958 4.340 0.001 0.000 0.284 220 R C -2.255 174.059 176.300 0.024 0.000 1.167 220 R CA -0.573 55.542 56.100 0.024 0.000 1.000 220 R CB 1.752 32.065 30.300 0.022 0.000 1.229 220 R HN 0.826 nan 8.270 nan 0.000 0.416 221 M N 3.233 122.848 119.600 0.026 0.000 2.311 221 M HA 0.391 4.871 4.480 0.001 0.000 0.325 221 M C -0.775 175.534 176.300 0.015 0.000 1.061 221 M CA -0.388 54.922 55.300 0.017 0.000 0.957 221 M CB 2.226 34.839 32.600 0.023 0.000 1.646 221 M HN 0.298 nan 8.290 nan 0.000 0.434 222 E N 4.277 124.480 120.200 0.006 0.000 2.133 222 E HA 0.618 4.968 4.350 0.001 0.000 0.274 222 E C -1.241 175.279 176.600 -0.135 0.000 0.930 222 E CA -0.363 56.041 56.400 0.005 0.000 0.770 222 E CB 1.292 31.068 29.700 0.126 0.000 1.104 222 E HN 0.644 nan 8.360 nan 0.000 0.403 223 M N 1.793 121.312 119.600 -0.136 0.000 2.472 223 M HA 0.235 4.715 4.480 0.001 0.000 0.331 223 M C 0.055 176.176 176.300 -0.297 0.000 1.170 223 M CA -0.908 54.279 55.300 -0.188 0.000 1.009 223 M CB 1.504 34.084 32.600 -0.033 0.000 1.672 223 M HN 0.423 nan 8.290 nan 0.000 0.453 224 H N 3.597 122.409 119.070 -0.430 0.000 2.899 224 H HA 0.207 4.764 4.556 0.001 0.000 0.303 224 H C -0.706 174.618 175.328 -0.007 0.000 1.042 224 H CA 0.403 56.252 56.048 -0.330 0.000 1.479 224 H CB 0.624 30.249 29.762 -0.229 0.000 1.493 224 H HN 0.592 nan 8.280 nan 0.000 0.534 225 K N 3.282 123.688 120.400 0.010 0.000 2.276 225 K HA 0.240 4.560 4.320 0.001 0.000 0.259 225 K C -0.491 176.247 176.600 0.230 0.000 1.001 225 K CA -0.508 55.839 56.287 0.100 0.000 0.927 225 K CB 1.028 33.541 32.500 0.022 0.000 0.969 225 K HN 0.242 nan 8.250 nan 0.000 0.490 226 V N 1.465 121.466 119.914 0.145 0.000 2.525 226 V HA 0.002 4.123 4.120 0.001 0.000 0.299 226 V C -0.176 175.907 176.094 -0.018 0.000 1.034 226 V CA -0.778 61.596 62.300 0.123 0.000 0.863 226 V CB 1.636 33.569 31.823 0.184 0.000 0.999 226 V HN 0.777 nan 8.190 nan 0.000 0.423 227 D N 4.196 124.584 120.400 -0.021 0.000 2.662 227 D HA 0.413 5.053 4.640 0.001 0.000 0.228 227 D C -0.017 176.172 176.300 -0.184 0.000 1.093 227 D CA 0.545 54.495 54.000 -0.083 0.000 1.075 227 D CB 0.367 41.147 40.800 -0.034 0.000 1.122 227 D HN 0.770 nan 8.370 nan 0.000 0.475 228 A N 1.438 124.044 122.820 -0.356 0.000 2.601 228 A HA 0.377 4.697 4.320 0.001 0.000 0.291 228 A C -1.217 175.971 177.584 -0.661 0.000 1.075 228 A CA -0.629 51.087 52.037 -0.535 0.000 0.671 228 A CB 1.460 20.014 19.000 -0.743 0.000 1.277 228 A HN 0.063 nan 8.150 nan 0.000 0.417 229 V N 1.760 121.393 119.914 -0.468 0.000 2.334 229 V HA 0.361 4.481 4.120 0.001 0.000 0.267 229 V C -0.906 175.081 176.094 -0.178 0.000 1.040 229 V CA 0.329 62.461 62.300 -0.280 0.000 0.866 229 V CB -0.496 31.243 31.823 -0.140 0.000 1.019 229 V HN 0.575 nan 8.190 nan 0.000 0.468 230 F N 3.950 123.881 119.950 -0.032 0.000 2.427 230 F HA 0.533 5.061 4.527 0.001 0.000 0.346 230 F C 0.165 175.929 175.800 -0.061 0.000 1.120 230 F CA -1.123 56.860 58.000 -0.028 0.000 1.033 230 F CB 1.931 40.926 39.000 -0.009 0.000 1.126 230 F HN 0.156 nan 8.300 nan 0.000 0.462 231 V N 2.799 122.784 119.914 0.119 0.000 2.394 231 V HA 0.620 4.741 4.120 0.001 0.000 0.282 231 V C 0.604 176.694 176.094 -0.006 0.000 1.031 231 V CA 0.271 62.526 62.300 -0.076 0.000 0.881 231 V CB 0.774 32.364 31.823 -0.389 0.000 0.982 231 V HN 1.091 nan 8.190 nan 0.000 0.451 232 G N 3.926 112.714 108.800 -0.020 0.000 2.307 232 G HA2 -0.299 3.661 3.960 0.001 0.000 0.210 232 G HA3 -0.299 3.661 3.960 0.001 0.000 0.210 232 G C 1.134 176.066 174.900 0.053 0.000 1.005 232 G CA 0.770 45.887 45.100 0.028 0.000 0.634 232 G HN 1.001 nan 8.290 nan 0.000 0.496 233 T N -0.362 114.229 114.554 0.061 0.000 2.822 233 T HA 0.106 4.456 4.350 0.001 0.000 0.270 233 T C 2.450 177.219 174.700 0.116 0.000 1.064 233 T CA 2.149 64.303 62.100 0.090 0.000 1.131 233 T CB -0.728 68.207 68.868 0.112 0.000 0.858 233 T HN 1.360 nan 8.240 nan 0.000 0.483 234 G N 1.540 110.385 108.800 0.075 0.000 2.402 234 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 234 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 234 G C 1.364 176.336 174.900 0.121 0.000 1.162 234 G CA 0.907 46.048 45.100 0.070 0.000 0.777 234 G HN 0.523 nan 8.290 nan 0.000 0.539 235 D N 0.403 120.861 120.400 0.098 0.000 2.097 235 D HA -0.085 4.556 4.640 0.001 0.000 0.197 235 D C 2.420 178.786 176.300 0.110 0.000 0.984 235 D CA 0.602 54.662 54.000 0.099 0.000 0.826 235 D CB -0.440 40.407 40.800 0.078 0.000 0.973 235 D HN 0.239 nan 8.370 nan 0.000 0.460 236 L N 0.327 121.617 121.223 0.112 0.000 2.079 236 L HA -0.114 4.226 4.340 0.001 0.000 0.210 236 L C 2.080 179.005 176.870 0.091 0.000 1.081 236 L CA 1.301 56.194 54.840 0.089 0.000 0.752 236 L CB -0.743 41.361 42.059 0.076 0.000 0.896 236 L HN -0.063 nan 8.230 nan 0.000 0.433 237 F N 0.202 120.165 119.950 0.020 0.000 2.060 237 F HA -0.149 4.378 4.527 0.001 0.000 0.295 237 F C 2.380 178.186 175.800 0.010 0.000 1.120 237 F CA 1.855 59.870 58.000 0.025 0.000 1.205 237 F CB -0.569 38.445 39.000 0.024 0.000 0.986 237 F HN 0.129 nan 8.300 nan 0.000 0.470 238 A N 0.545 123.556 122.820 0.318 0.000 1.917 238 A HA -0.162 4.159 4.320 0.001 0.000 0.219 238 A C 2.351 179.921 177.584 -0.023 0.000 1.182 238 A CA 2.013 54.151 52.037 0.168 0.000 0.633 238 A CB -1.632 17.449 19.000 0.136 0.000 0.819 238 A HN 0.577 nan 8.150 nan 0.000 0.448 239 A N -0.255 122.541 122.820 -0.040 0.000 1.829 239 A HA -0.182 4.138 4.320 0.001 0.000 0.216 239 A C 2.254 179.702 177.584 -0.227 0.000 1.207 239 A CA 2.079 54.041 52.037 -0.126 0.000 0.622 239 A CB -0.785 18.162 19.000 -0.088 0.000 0.846 239 A HN 0.518 nan 8.150 nan 0.000 0.447 240 M N -1.240 118.233 119.600 -0.212 0.000 2.108 240 M HA -0.202 4.278 4.480 0.001 0.000 0.257 240 M C 2.195 178.370 176.300 -0.210 0.000 1.071 240 M CA 1.775 56.931 55.300 -0.241 0.000 1.093 240 M CB -0.616 31.924 32.600 -0.100 0.000 1.345 240 M HN 0.459 nan 8.290 nan 0.000 0.403 241 L N 0.708 121.771 121.223 -0.266 0.000 2.012 241 L HA -0.188 4.153 4.340 0.001 0.000 0.210 241 L C 2.261 179.057 176.870 -0.124 0.000 1.073 241 L CA 1.693 56.417 54.840 -0.193 0.000 0.748 241 L CB -0.683 41.237 42.059 -0.230 0.000 0.891 241 L HN 0.309 nan 8.230 nan 0.000 0.431 242 L N -1.050 120.052 121.223 -0.201 0.000 2.079 242 L HA -0.190 4.150 4.340 0.001 0.000 0.210 242 L C 2.388 179.080 176.870 -0.297 0.000 1.081 242 L CA 1.626 56.300 54.840 -0.275 0.000 0.752 242 L CB -0.481 41.390 42.059 -0.314 0.000 0.896 242 L HN 0.353 nan 8.230 nan 0.000 0.433 243 A N -0.002 122.556 122.820 -0.436 0.000 1.824 243 A HA -0.265 4.056 4.320 0.001 0.000 0.215 243 A C 1.875 179.364 177.584 -0.158 0.000 1.209 243 A CA 1.913 53.643 52.037 -0.511 0.000 0.614 243 A CB -1.577 16.968 19.000 -0.757 0.000 0.852 243 A HN 0.662 nan 8.150 nan 0.000 0.447 244 W N 0.547 121.830 121.300 -0.028 0.000 2.341 244 W HA -0.157 4.504 4.660 0.001 0.000 0.283 244 W C 2.418 178.894 176.519 -0.071 0.000 1.215 244 W CA 1.427 58.729 57.345 -0.071 0.000 1.211 244 W CB -0.421 29.000 29.460 -0.066 0.000 1.131 244 W HN 0.531 nan 8.180 nan 0.000 0.552 245 T N -3.872 110.793 114.554 0.184 0.000 3.194 245 T HA -0.086 4.265 4.350 0.001 0.000 0.251 245 T C 1.124 175.931 174.700 0.179 0.000 1.132 245 T CA 1.123 63.311 62.100 0.147 0.000 1.028 245 T CB -0.442 68.469 68.868 0.072 0.000 0.976 245 T HN 0.259 nan 8.240 nan 0.000 0.535 246 H N 0.820 119.967 119.070 0.128 0.000 2.516 246 H HA 0.362 4.918 4.556 0.001 0.000 0.284 246 H C 1.939 177.350 175.328 0.138 0.000 0.999 246 H CA 0.639 56.826 56.048 0.231 0.000 1.303 246 H CB 0.246 30.288 29.762 0.468 0.000 1.452 246 H HN 0.025 nan 8.280 nan 0.000 0.530 247 K N 0.132 120.483 120.400 -0.083 0.000 2.167 247 K HA -0.002 4.319 4.320 0.001 0.000 0.203 247 K C -0.018 176.505 176.600 -0.129 0.000 1.052 247 K CA 0.714 56.861 56.287 -0.233 0.000 0.956 247 K CB 0.072 32.408 32.500 -0.272 0.000 0.735 247 K HN 0.512 nan 8.250 nan 0.000 0.451 248 H N 0.848 119.991 119.070 0.123 0.000 2.351 248 H HA 0.192 4.748 4.556 0.001 0.000 0.232 248 H C -1.843 173.532 175.328 0.078 0.000 1.452 248 H CA -2.593 53.506 56.048 0.084 0.000 1.236 248 H CB 0.278 30.092 29.762 0.086 0.000 1.579 248 H HN 0.005 nan 8.280 nan 0.000 0.535 249 P HA -0.183 nan 4.420 nan 0.000 0.220 249 P C 0.166 177.531 177.300 0.110 0.000 1.142 249 P CA 1.142 64.315 63.100 0.123 0.000 0.801 249 P CB 0.510 32.270 31.700 0.099 0.000 0.764 250 N N -0.255 118.511 118.700 0.110 0.000 2.628 250 N HA 0.124 4.864 4.740 0.001 0.000 0.299 250 N C -0.646 174.906 175.510 0.070 0.000 1.834 250 N CA -0.181 52.917 53.050 0.079 0.000 0.871 250 N CB 0.233 38.754 38.487 0.058 0.000 1.377 250 N HN 0.025 nan 8.380 nan 0.000 0.493 251 N N 0.900 119.656 118.700 0.093 0.000 2.666 251 N HA 0.082 4.823 4.740 0.001 0.000 0.253 251 N C 0.663 176.220 175.510 0.077 0.000 1.621 251 N CA -0.314 52.772 53.050 0.060 0.000 0.785 251 N CB 0.806 39.300 38.487 0.013 0.000 1.332 251 N HN 0.006 nan 8.380 nan 0.000 0.514 252 L N 0.611 121.879 121.223 0.075 0.000 2.357 252 L HA -0.128 4.213 4.340 0.001 0.000 0.220 252 L C 1.915 178.823 176.870 0.064 0.000 1.123 252 L CA 1.875 56.763 54.840 0.080 0.000 0.782 252 L CB -0.137 41.968 42.059 0.078 0.000 0.910 252 L HN 0.404 nan 8.230 nan 0.000 0.442 253 K N -1.499 118.924 120.400 0.038 0.000 2.044 253 K HA -0.061 4.260 4.320 0.001 0.000 0.204 253 K C 1.826 178.420 176.600 -0.010 0.000 1.045 253 K CA 1.469 57.763 56.287 0.011 0.000 0.951 253 K CB -0.123 32.373 32.500 -0.006 0.000 0.738 253 K HN 0.205 nan 8.250 nan 0.000 0.443 254 V N 1.943 121.835 119.914 -0.037 0.000 2.295 254 V HA -0.243 3.877 4.120 0.001 0.000 0.246 254 V C 2.555 178.652 176.094 0.006 0.000 1.049 254 V CA 1.963 64.201 62.300 -0.103 0.000 1.024 254 V CB -0.970 30.655 31.823 -0.330 0.000 0.648 254 V HN 0.523 nan 8.190 nan 0.000 0.447 255 A N -0.228 122.685 122.820 0.155 0.000 1.834 255 A HA -0.287 4.034 4.320 0.001 0.000 0.216 255 A C 2.389 179.993 177.584 0.032 0.000 1.203 255 A CA 2.385 54.536 52.037 0.190 0.000 0.621 255 A CB -1.443 17.688 19.000 0.218 0.000 0.841 255 A HN 0.580 nan 8.150 nan 0.000 0.446 256 C N -0.462 118.865 119.300 0.045 0.000 2.396 256 C HA -0.171 4.290 4.460 0.001 0.000 0.279 256 C C 2.591 177.573 174.990 -0.014 0.000 1.229 256 C CA 1.346 60.385 59.018 0.035 0.000 1.801 256 C CB -1.698 26.093 27.740 0.086 0.000 2.050 256 C HN 0.689 nan 8.230 nan 0.000 0.491 257 E N 0.568 120.738 120.200 -0.050 0.000 2.051 257 E HA -0.188 4.162 4.350 0.001 0.000 0.192 257 E C 2.263 178.774 176.600 -0.148 0.000 0.991 257 E CA 1.154 57.503 56.400 -0.086 0.000 0.799 257 E CB -0.088 29.553 29.700 -0.098 0.000 0.748 257 E HN 0.654 nan 8.360 nan 0.000 0.449 258 K N 0.068 120.303 120.400 -0.276 0.000 2.025 258 K HA -0.065 4.256 4.320 0.001 0.000 0.207 258 K C 2.322 178.758 176.600 -0.275 0.000 1.049 258 K CA 1.513 57.514 56.287 -0.476 0.000 0.933 258 K CB -0.216 31.551 32.500 -1.223 0.000 0.714 258 K HN 0.041 nan 8.250 nan 0.000 0.438 259 T N 1.394 115.845 114.554 -0.172 0.000 2.665 259 T HA -0.141 4.209 4.350 0.001 0.000 0.268 259 T C 2.086 176.747 174.700 -0.065 0.000 1.035 259 T CA 1.552 63.616 62.100 -0.060 0.000 1.151 259 T CB -0.280 68.432 68.868 -0.259 0.000 0.862 259 T HN -0.041 nan 8.240 nan 0.000 0.438 260 V N 1.401 121.306 119.914 -0.015 0.000 2.323 260 V HA -0.143 3.977 4.120 0.001 0.000 0.244 260 V C 2.705 178.817 176.094 0.031 0.000 1.041 260 V CA 1.728 64.070 62.300 0.070 0.000 1.025 260 V CB -0.935 30.934 31.823 0.076 0.000 0.656 260 V HN 0.438 nan 8.190 nan 0.000 0.451 261 S N 0.974 116.659 115.700 -0.025 0.000 2.368 261 S HA -0.294 4.177 4.470 0.001 0.000 0.226 261 S C 2.225 176.825 174.600 -0.001 0.000 1.044 261 S CA 1.816 59.977 58.200 -0.065 0.000 1.062 261 S CB -0.684 62.498 63.200 -0.029 0.000 0.931 261 S HN 0.671 nan 8.310 nan 0.000 0.440 262 A N 1.829 124.735 122.820 0.143 0.000 1.898 262 A HA -0.034 4.286 4.320 0.001 0.000 0.216 262 A C 2.147 179.814 177.584 0.137 0.000 1.181 262 A CA 1.432 53.614 52.037 0.241 0.000 0.620 262 A CB -0.590 18.535 19.000 0.208 0.000 0.819 262 A HN 0.357 nan 8.150 nan 0.000 0.442 263 M N -0.689 118.969 119.600 0.096 0.000 2.144 263 M HA -0.189 4.292 4.480 0.001 0.000 0.260 263 M C 2.095 178.425 176.300 0.049 0.000 1.067 263 M CA 1.881 57.233 55.300 0.086 0.000 1.095 263 M CB -1.455 31.235 32.600 0.150 0.000 1.365 263 M HN 0.716 nan 8.290 nan 0.000 0.406 264 H N -0.361 118.670 119.070 -0.065 0.000 2.276 264 H HA -0.162 4.395 4.556 0.001 0.000 0.301 264 H C 1.954 177.210 175.328 -0.121 0.000 1.073 264 H CA 1.828 57.795 56.048 -0.134 0.000 1.311 264 H CB -0.148 29.448 29.762 -0.277 0.000 1.379 264 H HN 0.398 nan 8.280 nan 0.000 0.494 265 H N 0.034 119.141 119.070 0.063 0.000 2.353 265 H HA -0.124 4.433 4.556 0.001 0.000 0.298 265 H C 2.701 177.973 175.328 -0.092 0.000 1.103 265 H CA 1.488 57.535 56.048 -0.002 0.000 1.293 265 H CB -0.405 29.389 29.762 0.053 0.000 1.372 265 H HN 0.211 nan 8.280 nan 0.000 0.501 266 V N 1.383 121.317 119.914 0.034 0.000 2.237 266 V HA -0.233 3.887 4.120 0.001 0.000 0.245 266 V C 2.945 178.945 176.094 -0.157 0.000 1.046 266 V CA 1.502 63.769 62.300 -0.056 0.000 1.007 266 V CB -0.784 31.004 31.823 -0.059 0.000 0.638 266 V HN 0.230 nan 8.190 nan 0.000 0.445 267 L N -0.529 120.575 121.223 -0.199 0.000 2.042 267 L HA -0.213 4.127 4.340 0.001 0.000 0.210 267 L C 2.792 179.556 176.870 -0.177 0.000 1.076 267 L CA 1.478 56.157 54.840 -0.268 0.000 0.749 267 L CB -0.687 41.299 42.059 -0.122 0.000 0.893 267 L HN 0.359 nan 8.230 nan 0.000 0.432 268 Q N -0.106 119.546 119.800 -0.247 0.000 2.079 268 Q HA -0.199 4.141 4.340 0.001 0.000 0.200 268 Q C 2.315 178.263 176.000 -0.086 0.000 0.974 268 Q CA 1.389 57.073 55.803 -0.198 0.000 0.840 268 Q CB -0.155 28.368 28.738 -0.359 0.000 0.898 268 Q HN 0.428 nan 8.270 nan 0.000 0.430 269 R N -0.212 120.241 120.500 -0.078 0.000 2.148 269 R HA -0.061 4.280 4.340 0.001 0.000 0.223 269 R C 1.879 178.149 176.300 -0.049 0.000 1.088 269 R CA 1.338 57.414 56.100 -0.040 0.000 0.985 269 R CB 0.162 30.446 30.300 -0.027 0.000 0.880 269 R HN 0.151 nan 8.270 nan 0.000 0.451 270 T N 1.464 115.960 114.554 -0.097 0.000 2.668 270 T HA -0.132 4.219 4.350 0.001 0.000 0.262 270 T C 1.681 176.372 174.700 -0.014 0.000 1.045 270 T CA 1.223 63.254 62.100 -0.115 0.000 1.152 270 T CB -0.257 68.431 68.868 -0.300 0.000 0.864 270 T HN 0.144 nan 8.240 nan 0.000 0.419 271 I N 1.316 121.922 120.570 0.060 0.000 2.236 271 I HA -0.192 3.978 4.170 0.001 0.000 0.249 271 I C 2.067 178.238 176.117 0.090 0.000 1.102 271 I CA 1.589 63.002 61.300 0.187 0.000 1.365 271 I CB -0.255 37.893 38.000 0.248 0.000 1.051 271 I HN -0.006 nan 8.210 nan 0.000 0.420 272 K N -0.092 120.335 120.400 0.045 0.000 1.965 272 K HA -0.156 4.164 4.320 0.001 0.000 0.214 272 K C 2.300 178.917 176.600 0.028 0.000 1.046 272 K CA 1.919 58.224 56.287 0.030 0.000 0.944 272 K CB -1.362 31.147 32.500 0.016 0.000 0.726 272 K HN 0.380 nan 8.250 nan 0.000 0.441 273 C N 0.948 120.259 119.300 0.018 0.000 2.398 273 C HA -0.169 4.291 4.460 0.001 0.000 0.279 273 C C 2.797 177.803 174.990 0.027 0.000 1.250 273 C CA 0.930 59.958 59.018 0.017 0.000 1.786 273 C CB -1.066 26.679 27.740 0.008 0.000 2.018 273 C HN 0.553 nan 8.230 nan 0.000 0.494 274 A N -0.573 122.271 122.820 0.040 0.000 1.897 274 A HA -0.179 4.142 4.320 0.001 0.000 0.215 274 A C 2.224 179.836 177.584 0.046 0.000 1.181 274 A CA 1.717 53.787 52.037 0.054 0.000 0.620 274 A CB -0.472 18.586 19.000 0.097 0.000 0.821 274 A HN 0.665 nan 8.150 nan 0.000 0.443 275 K N -0.495 119.933 120.400 0.046 0.000 2.167 275 K HA 0.088 4.409 4.320 0.001 0.000 0.203 275 K C 1.846 178.461 176.600 0.025 0.000 1.052 275 K CA 0.793 57.101 56.287 0.034 0.000 0.956 275 K CB -0.193 32.329 32.500 0.036 0.000 0.735 275 K HN 0.375 nan 8.250 nan 0.000 0.451 276 A N 0.780 123.615 122.820 0.025 0.000 2.248 276 A HA -0.097 4.223 4.320 0.001 0.000 0.210 276 A C 1.509 179.104 177.584 0.018 0.000 1.174 276 A CA 0.999 53.048 52.037 0.020 0.000 0.750 276 A CB -0.148 18.863 19.000 0.018 0.000 0.780 276 A HN 0.179 nan 8.150 nan 0.000 0.478 277 K N -0.049 120.363 120.400 0.020 0.000 2.537 277 K HA 0.131 4.452 4.320 0.001 0.000 0.206 277 K C 0.355 176.964 176.600 0.015 0.000 1.041 277 K CA 0.691 56.989 56.287 0.018 0.000 1.090 277 K CB 0.279 32.791 32.500 0.021 0.000 0.833 277 K HN 0.434 nan 8.250 nan 0.000 0.493 278 S N -2.366 113.343 115.700 0.014 0.000 2.927 278 S HA 0.138 4.608 4.470 0.001 0.000 0.246 278 S C 0.566 175.172 174.600 0.009 0.000 0.907 278 S CA -0.377 57.829 58.200 0.010 0.000 1.326 278 S CB 0.172 63.377 63.200 0.009 0.000 1.216 278 S HN 0.208 nan 8.310 nan 0.000 0.652 279 G N 2.751 111.557 108.800 0.011 0.000 2.460 279 G HA2 0.293 4.253 3.960 0.001 0.000 0.230 279 G HA3 0.293 4.253 3.960 0.001 0.000 0.230 279 G C 0.264 175.168 174.900 0.008 0.000 1.248 279 G CA 0.576 45.682 45.100 0.010 0.000 0.863 279 G HN 1.004 nan 8.290 nan 0.000 0.549 280 E N 0.015 120.219 120.200 0.007 0.000 2.414 280 E HA -0.167 4.183 4.350 0.001 0.000 0.173 280 E C 0.927 177.530 176.600 0.004 0.000 1.551 280 E CA 0.653 57.056 56.400 0.006 0.000 0.661 280 E CB -2.034 27.670 29.700 0.006 0.000 1.108 280 E HN 2.278 nan 8.360 nan 0.000 0.365 281 G N -1.116 107.686 108.800 0.003 0.000 2.192 281 G HA2 -0.180 3.781 3.960 0.001 0.000 0.193 281 G HA3 -0.180 3.781 3.960 0.001 0.000 0.193 281 G C 0.123 175.022 174.900 -0.001 0.000 0.999 281 G CA -0.207 44.893 45.100 0.000 0.000 0.659 281 G HN 0.675 nan 8.290 nan 0.000 0.503 282 V N 1.151 121.065 119.914 -0.001 0.000 2.680 282 V HA 0.536 4.657 4.120 0.001 0.000 0.309 282 V C 0.393 176.484 176.094 -0.005 0.000 1.052 282 V CA -1.265 61.033 62.300 -0.003 0.000 0.908 282 V CB 1.993 33.815 31.823 -0.002 0.000 1.001 282 V HN 0.218 nan 8.190 nan 0.000 0.431 283 K N 3.710 124.103 120.400 -0.011 0.000 2.339 283 K HA 0.318 4.639 4.320 0.001 0.000 0.286 283 K C -2.397 174.195 176.600 -0.014 0.000 1.050 283 K CA -1.403 54.874 56.287 -0.016 0.000 0.956 283 K CB 1.061 33.547 32.500 -0.024 0.000 0.990 283 K HN 0.412 nan 8.250 nan 0.000 0.475 284 P HA -0.048 nan 4.420 nan 0.000 0.264 284 P C -0.563 176.728 177.300 -0.016 0.000 1.193 284 P CA -0.031 63.069 63.100 -0.001 0.000 0.763 284 P CB 0.642 32.355 31.700 0.022 0.000 0.810 285 S N 4.265 119.949 115.700 -0.027 0.000 2.614 285 S HA 0.258 4.728 4.470 0.001 0.000 0.265 285 S C -1.430 173.118 174.600 -0.086 0.000 1.303 285 S CA -0.959 57.203 58.200 -0.065 0.000 1.000 285 S CB 0.198 63.352 63.200 -0.078 0.000 0.935 285 S HN 0.361 nan 8.310 nan 0.000 0.551 286 P HA 0.029 nan 4.420 nan 0.000 0.226 286 P C 1.008 178.117 177.300 -0.319 0.000 1.153 286 P CA 1.074 64.075 63.100 -0.165 0.000 0.777 286 P CB -0.222 31.371 31.700 -0.178 0.000 0.794 287 A N -0.288 122.273 122.820 -0.432 0.000 2.169 287 A HA -0.038 4.283 4.320 0.001 0.000 0.212 287 A C 2.053 179.622 177.584 -0.025 0.000 1.153 287 A CA 0.802 52.667 52.037 -0.286 0.000 0.756 287 A CB -0.620 18.272 19.000 -0.179 0.000 0.813 287 A HN 0.206 nan 8.150 nan 0.000 0.471 288 Q N -1.129 118.660 119.800 -0.018 0.000 2.280 288 Q HA 0.341 4.681 4.340 0.001 0.000 0.228 288 Q C 1.158 177.199 176.000 0.068 0.000 0.857 288 Q CA 0.012 55.835 55.803 0.033 0.000 0.939 288 Q CB 0.349 29.100 28.738 0.021 0.000 1.114 288 Q HN 0.580 nan 8.270 nan 0.000 0.514 289 L N 0.729 122.008 121.223 0.093 0.000 2.567 289 L HA 0.086 4.426 4.340 0.001 0.000 0.225 289 L C 0.472 177.425 176.870 0.138 0.000 1.119 289 L CA -0.000 54.946 54.840 0.178 0.000 0.871 289 L CB 0.166 42.387 42.059 0.269 0.000 1.036 289 L HN 0.119 nan 8.230 nan 0.000 0.459 290 E N 1.365 121.653 120.200 0.146 0.000 2.537 290 E HA -0.038 4.313 4.350 0.001 0.000 0.269 290 E C -0.102 176.526 176.600 0.047 0.000 1.038 290 E CA 0.393 56.900 56.400 0.178 0.000 0.977 290 E CB 0.643 30.490 29.700 0.245 0.000 0.973 290 E HN 0.187 nan 8.360 nan 0.000 0.456 291 L N 3.190 124.417 121.223 0.005 0.000 2.410 291 L HA 0.065 4.406 4.340 0.001 0.000 0.273 291 L C 1.105 177.797 176.870 -0.297 0.000 1.144 291 L CA -0.126 54.603 54.840 -0.186 0.000 0.863 291 L CB 0.288 42.231 42.059 -0.192 0.000 1.140 291 L HN 0.047 nan 8.230 nan 0.000 0.463 292 R N 3.675 124.038 120.500 -0.227 0.000 2.893 292 R HA 0.055 4.395 4.340 0.001 0.000 0.243 292 R C 0.567 176.731 176.300 -0.226 0.000 1.481 292 R CA -0.153 55.831 56.100 -0.193 0.000 1.250 292 R CB 0.030 30.268 30.300 -0.103 0.000 1.213 292 R HN 0.673 nan 8.270 nan 0.000 0.609 293 M N 1.515 120.859 119.600 -0.427 0.000 2.073 293 M HA -0.117 4.363 4.480 0.001 0.000 0.259 293 M C 1.788 178.130 176.300 0.070 0.000 1.079 293 M CA 1.666 56.812 55.300 -0.256 0.000 1.131 293 M CB -0.318 31.942 32.600 -0.567 0.000 1.316 293 M HN 0.197 nan 8.290 nan 0.000 0.415 294 V N 0.590 120.507 119.914 0.005 0.000 2.250 294 V HA -0.369 3.751 4.120 0.001 0.000 0.250 294 V C 2.233 178.411 176.094 0.140 0.000 1.060 294 V CA 2.308 64.676 62.300 0.113 0.000 1.030 294 V CB -1.218 30.573 31.823 -0.052 0.000 0.643 294 V HN 0.555 nan 8.190 nan 0.000 0.445 295 Q N 0.187 120.010 119.800 0.038 0.000 2.368 295 Q HA -0.095 4.245 4.340 0.001 0.000 0.210 295 Q C 1.950 177.969 176.000 0.032 0.000 0.982 295 Q CA 1.493 57.313 55.803 0.028 0.000 0.884 295 Q CB -0.304 28.433 28.738 -0.002 0.000 0.933 295 Q HN 0.651 nan 8.270 nan 0.000 0.460 296 S N -0.559 115.166 115.700 0.041 0.000 2.554 296 S HA 0.114 4.584 4.470 0.001 0.000 0.226 296 S C 1.225 175.838 174.600 0.022 0.000 0.980 296 S CA -0.391 57.822 58.200 0.021 0.000 0.939 296 S CB 0.278 63.477 63.200 -0.001 0.000 0.832 296 S HN 0.301 nan 8.310 nan 0.000 0.486 297 K N 2.702 123.140 120.400 0.064 0.000 2.089 297 K HA -0.197 4.123 4.320 0.001 0.000 0.210 297 K C 1.503 178.084 176.600 -0.030 0.000 1.048 297 K CA 1.296 57.572 56.287 -0.019 0.000 0.926 297 K CB -0.049 32.494 32.500 0.071 0.000 0.714 297 K HN 0.041 nan 8.250 nan 0.000 0.448 298 K N 0.837 121.236 120.400 -0.001 0.000 2.127 298 K HA -0.198 4.122 4.320 0.001 0.000 0.208 298 K C 1.604 178.184 176.600 -0.033 0.000 1.047 298 K CA 1.771 58.050 56.287 -0.013 0.000 0.927 298 K CB -0.263 32.228 32.500 -0.015 0.000 0.716 298 K HN 0.471 nan 8.250 nan 0.000 0.450 299 D N 0.315 120.689 120.400 -0.042 0.000 2.262 299 D HA 0.056 4.696 4.640 0.001 0.000 0.212 299 D C 2.102 178.422 176.300 0.034 0.000 0.964 299 D CA 0.320 54.284 54.000 -0.060 0.000 0.875 299 D CB -0.023 40.719 40.800 -0.096 0.000 0.996 299 D HN 0.140 nan 8.370 nan 0.000 0.497 300 I N 1.926 122.511 120.570 0.026 0.000 2.315 300 I HA -0.274 3.896 4.170 0.001 0.000 0.251 300 I C 2.296 178.480 176.117 0.112 0.000 1.125 300 I CA 1.320 62.649 61.300 0.049 0.000 1.392 300 I CB -0.225 37.725 38.000 -0.083 0.000 1.065 300 I HN 0.113 nan 8.210 nan 0.000 0.424 301 E N -0.234 120.008 120.200 0.070 0.000 2.099 301 E HA 0.050 4.400 4.350 0.001 0.000 0.191 301 E C 0.831 177.557 176.600 0.209 0.000 0.962 301 E CA 0.410 56.880 56.400 0.117 0.000 0.826 301 E CB -0.063 29.654 29.700 0.028 0.000 0.788 301 E HN 0.149 nan 8.360 nan 0.000 0.461 302 S N 2.849 118.616 115.700 0.111 0.000 2.497 302 S HA 0.284 4.754 4.470 0.001 0.000 0.176 302 S C -2.515 172.100 174.600 0.024 0.000 1.445 302 S CA -1.080 57.166 58.200 0.076 0.000 1.092 302 S CB 0.816 64.032 63.200 0.027 0.000 1.216 302 S HN 0.059 nan 8.310 nan 0.000 0.486 303 P HA 0.123 nan 4.420 nan 0.000 0.271 303 P C -0.274 177.036 177.300 0.015 0.000 1.233 303 P CA -0.148 62.979 63.100 0.045 0.000 0.764 303 P CB 0.321 32.048 31.700 0.044 0.000 0.825 304 E N 4.312 124.543 120.200 0.053 0.000 2.003 304 E HA 0.127 4.477 4.350 0.001 0.000 0.279 304 E C -0.064 176.643 176.600 0.179 0.000 1.132 304 E CA -0.475 55.982 56.400 0.094 0.000 0.888 304 E CB -0.111 29.625 29.700 0.060 0.000 1.056 304 E HN 0.394 nan 8.360 nan 0.000 0.399 305 I N 5.990 126.577 120.570 0.028 0.000 2.818 305 I HA -0.099 4.072 4.170 0.001 0.000 0.285 305 I C 0.585 176.682 176.117 -0.034 0.000 1.160 305 I CA 0.277 61.560 61.300 -0.029 0.000 1.370 305 I CB -0.149 37.806 38.000 -0.076 0.000 1.440 305 I HN 0.437 nan 8.210 nan 0.000 0.555 306 V N 5.822 125.691 119.914 -0.075 0.000 2.843 306 V HA 0.448 4.568 4.120 0.001 0.000 0.366 306 V C -0.044 175.946 176.094 -0.174 0.000 1.283 306 V CA -0.355 61.865 62.300 -0.132 0.000 1.303 306 V CB -0.077 31.621 31.823 -0.209 0.000 1.418 306 V HN 0.510 nan 8.190 nan 0.000 0.598 307 V N -2.259 117.583 119.914 -0.121 0.000 3.226 307 V HA 0.862 4.982 4.120 0.001 0.000 0.304 307 V C -1.378 174.674 176.094 -0.069 0.000 1.336 307 V CA -0.773 61.463 62.300 -0.107 0.000 1.066 307 V CB 2.165 33.925 31.823 -0.106 0.000 1.087 307 V HN 0.362 nan 8.190 nan 0.000 0.451 308 Q N 0.660 120.430 119.800 -0.049 0.000 2.275 308 Q HA 0.798 5.138 4.340 0.001 0.000 0.258 308 Q C -0.545 175.444 176.000 -0.019 0.000 0.960 308 Q CA 0.317 56.100 55.803 -0.033 0.000 0.801 308 Q CB 1.974 30.699 28.738 -0.022 0.000 1.302 308 Q HN 1.572 nan 8.270 nan 0.000 0.433 309 A N 2.318 125.127 122.820 -0.019 0.000 2.409 309 A HA 0.598 4.919 4.320 0.001 0.000 0.262 309 A C -0.393 177.190 177.584 -0.002 0.000 1.113 309 A CA 0.035 52.068 52.037 -0.006 0.000 0.790 309 A CB 0.441 19.437 19.000 -0.006 0.000 1.046 309 A HN 0.605 nan 8.150 nan 0.000 0.496 310 T N 2.899 117.457 114.554 0.007 0.000 2.772 310 T HA 0.429 4.779 4.350 0.001 0.000 0.288 310 T C 0.220 174.926 174.700 0.010 0.000 0.994 310 T CA -0.378 61.726 62.100 0.008 0.000 0.951 310 T CB 0.932 69.808 68.868 0.013 0.000 0.933 310 T HN 0.440 nan 8.240 nan 0.000 0.447 311 V N 4.795 124.713 119.914 0.007 0.000 3.096 311 V HA 0.176 4.296 4.120 0.001 0.000 0.306 311 V C 0.856 176.957 176.094 0.011 0.000 1.088 311 V CA -0.566 61.739 62.300 0.009 0.000 1.129 311 V CB 0.168 31.993 31.823 0.004 0.000 1.014 311 V HN 0.800 nan 8.190 nan 0.000 0.486 312 L N 0.000 121.231 121.223 0.014 0.000 2.949 312 L HA 0.000 4.340 4.340 0.001 0.000 0.249 312 L CA 0.000 54.848 54.840 0.014 0.000 0.813 312 L CB 0.000 42.065 42.059 0.010 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502