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_B 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 0.000 176.556 176.600 -0.073 0.000 1.382 4 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 4 E CB 0.000 29.672 29.700 -0.048 0.000 0.812 5 C N 2.603 121.822 119.300 -0.135 0.000 2.340 5 C HA 0.507 4.967 4.460 0.001 0.000 0.323 5 C C 0.093 175.115 174.990 0.053 0.000 1.260 5 C CA -0.483 58.497 59.018 -0.064 0.000 1.464 5 C CB 0.900 28.489 27.740 -0.251 0.000 2.156 5 C HN 0.585 nan 8.230 nan 0.000 0.476 6 R N 3.117 123.699 120.500 0.137 0.000 2.445 6 R HA 0.768 5.108 4.340 0.001 0.000 0.308 6 R C -1.403 175.109 176.300 0.352 0.000 0.961 6 R CA -0.255 55.956 56.100 0.186 0.000 0.862 6 R CB 1.121 31.454 30.300 0.055 0.000 1.144 6 R HN 0.592 nan 8.270 nan 0.000 0.447 7 V N 5.644 125.756 119.914 0.330 0.000 2.495 7 V HA 0.354 4.474 4.120 0.001 0.000 0.298 7 V C -0.758 175.479 176.094 0.238 0.000 1.031 7 V CA -0.966 61.504 62.300 0.282 0.000 0.871 7 V CB 1.594 33.469 31.823 0.087 0.000 0.988 7 V HN 0.589 nan 8.190 nan 0.000 0.432 8 L N 4.377 125.633 121.223 0.055 0.000 2.277 8 L HA 0.630 4.970 4.340 0.001 0.000 0.284 8 L C 0.058 176.878 176.870 -0.083 0.000 1.028 8 L CA 0.474 55.175 54.840 -0.232 0.000 0.835 8 L CB 1.325 42.843 42.059 -0.903 0.000 1.215 8 L HN 0.660 nan 8.230 nan 0.000 0.425 9 S N 6.202 121.897 115.700 -0.010 0.000 2.438 9 S HA 0.628 5.098 4.470 0.001 0.000 0.316 9 S C -0.384 174.249 174.600 0.055 0.000 1.084 9 S CA -0.576 57.647 58.200 0.038 0.000 1.107 9 S CB 0.234 63.469 63.200 0.058 0.000 0.981 9 S HN 0.552 nan 8.310 nan 0.000 0.466 10 I N 5.496 126.112 120.570 0.076 0.000 2.347 10 I HA 0.401 4.571 4.170 0.001 0.000 0.283 10 I C 0.069 176.296 176.117 0.183 0.000 1.058 10 I CA -0.202 61.172 61.300 0.125 0.000 1.202 10 I CB 0.742 38.801 38.000 0.100 0.000 1.386 10 I HN 0.590 nan 8.210 nan 0.000 0.475 11 Q N 2.973 122.879 119.800 0.177 0.000 2.648 11 Q HA 0.397 4.737 4.340 0.001 0.000 0.300 11 Q C -0.605 175.499 176.000 0.173 0.000 0.954 11 Q CA -0.968 54.944 55.803 0.183 0.000 0.757 11 Q CB 2.290 31.129 28.738 0.168 0.000 1.482 11 Q HN 0.644 nan 8.270 nan 0.000 0.437 12 S N -0.362 115.445 115.700 0.177 0.000 2.593 12 S HA 0.296 4.766 4.470 0.001 0.000 0.269 12 S C -0.637 174.086 174.600 0.205 0.000 1.334 12 S CA -0.182 58.127 58.200 0.182 0.000 1.015 12 S CB 0.666 63.974 63.200 0.181 0.000 0.912 12 S HN 0.659 nan 8.310 nan 0.000 0.541 13 H N -0.330 118.800 119.070 0.100 0.000 2.637 13 H HA 0.648 5.204 4.556 0.001 0.000 0.363 13 H C -0.954 174.420 175.328 0.076 0.000 1.131 13 H CA -0.613 55.477 56.048 0.069 0.000 1.183 13 H CB 1.693 31.482 29.762 0.045 0.000 1.637 13 H HN 0.789 nan 8.280 nan 0.000 0.531 14 V N 3.045 122.565 119.914 -0.656 0.000 2.789 14 V HA 0.365 4.485 4.120 0.001 0.000 0.311 14 V C 0.495 176.188 176.094 -0.668 0.000 1.073 14 V CA -0.745 61.282 62.300 -0.454 0.000 0.921 14 V CB 1.006 32.697 31.823 -0.219 0.000 1.009 14 V HN 0.694 nan 8.190 nan 0.000 0.426 15 V N 2.015 121.712 119.914 -0.362 0.000 2.287 15 V HA -0.057 4.063 4.120 0.001 0.000 0.248 15 V C 1.434 177.394 176.094 -0.223 0.000 1.053 15 V CA 2.326 64.498 62.300 -0.213 0.000 1.027 15 V CB -0.529 31.239 31.823 -0.092 0.000 0.646 15 V HN 1.019 nan 8.190 nan 0.000 0.447 16 R N -0.447 119.910 120.500 -0.239 0.000 2.589 16 R HA 0.546 4.886 4.340 0.001 0.000 0.293 16 R C 0.018 176.143 176.300 -0.290 0.000 0.963 16 R CA 0.585 56.542 56.100 -0.238 0.000 0.905 16 R CB 1.536 31.723 30.300 -0.189 0.000 1.144 16 R HN 0.494 nan 8.270 nan 0.000 0.459 17 G N 1.980 110.557 108.800 -0.372 0.000 2.631 17 G HA2 -0.217 3.744 3.960 0.001 0.000 0.504 17 G HA3 -0.217 3.744 3.960 0.001 0.000 0.504 17 G C -1.792 172.637 174.900 -0.786 0.000 1.306 17 G CA -0.551 44.340 45.100 -0.348 0.000 0.897 17 G HN 0.530 nan 8.290 nan 0.000 0.520 18 Y N -1.210 119.155 120.300 0.110 0.000 2.349 18 Y HA 0.667 5.218 4.550 0.001 0.000 0.324 18 Y C 0.343 176.288 175.900 0.075 0.000 1.005 18 Y CA -0.752 57.397 58.100 0.081 0.000 1.240 18 Y CB 2.155 40.660 38.460 0.075 0.000 1.117 18 Y HN 0.650 nan 8.280 nan 0.000 0.463 19 V N 1.701 121.691 119.914 0.127 0.000 3.167 19 V HA 0.726 4.846 4.120 0.001 0.000 0.293 19 V C 0.378 176.521 176.094 0.082 0.000 1.379 19 V CA -0.100 62.246 62.300 0.076 0.000 1.019 19 V CB 1.815 33.644 31.823 0.009 0.000 1.115 19 V HN 0.969 nan 8.190 nan 0.000 0.442 20 G N 4.033 112.885 108.800 0.087 0.000 2.591 20 G HA2 -0.377 3.583 3.960 0.001 0.000 0.298 20 G HA3 -0.377 3.583 3.960 0.001 0.000 0.298 20 G C 0.861 175.847 174.900 0.142 0.000 1.195 20 G CA 1.190 46.362 45.100 0.119 0.000 0.989 20 G HN 0.898 nan 8.290 nan 0.000 0.551 21 N N 0.436 119.232 118.700 0.160 0.000 2.453 21 N HA -0.046 4.694 4.740 0.001 0.000 0.183 21 N C 2.360 177.990 175.510 0.199 0.000 1.041 21 N CA 0.569 53.721 53.050 0.171 0.000 0.900 21 N CB -0.087 38.508 38.487 0.179 0.000 0.961 21 N HN 0.278 nan 8.380 nan 0.000 0.443 22 R N 0.496 121.116 120.500 0.200 0.000 2.115 22 R HA 0.063 4.403 4.340 0.001 0.000 0.226 22 R C 1.862 178.369 176.300 0.344 0.000 1.100 22 R CA 0.674 56.910 56.100 0.227 0.000 0.980 22 R CB -0.335 29.996 30.300 0.051 0.000 0.875 22 R HN 0.194 nan 8.270 nan 0.000 0.445 23 A N 0.242 123.226 122.820 0.273 0.000 2.072 23 A HA 0.158 4.478 4.320 0.001 0.000 0.216 23 A C 2.035 179.728 177.584 0.182 0.000 1.156 23 A CA 1.245 53.435 52.037 0.256 0.000 0.701 23 A CB -0.027 19.088 19.000 0.192 0.000 0.816 23 A HN 0.293 nan 8.150 nan 0.000 0.458 24 A N -1.399 121.516 122.820 0.158 0.000 2.014 24 A HA 0.158 4.479 4.320 0.001 0.000 0.210 24 A C 2.156 179.791 177.584 0.086 0.000 1.188 24 A CA 1.557 53.652 52.037 0.097 0.000 0.731 24 A CB -0.686 18.360 19.000 0.076 0.000 0.858 24 A HN 0.328 nan 8.150 nan 0.000 0.464 25 T N -0.203 114.436 114.554 0.141 0.000 2.674 25 T HA -0.128 4.222 4.350 0.001 0.000 0.265 25 T C 1.660 176.449 174.700 0.149 0.000 1.039 25 T CA 1.671 63.852 62.100 0.134 0.000 1.150 25 T CB -0.471 68.496 68.868 0.165 0.000 0.864 25 T HN 0.403 nan 8.240 nan 0.000 0.427 26 F N 3.213 123.208 119.950 0.076 0.000 2.095 26 F HA -0.042 4.485 4.527 0.000 0.000 0.298 26 F C -1.057 174.756 175.800 0.022 0.000 1.104 26 F CA 0.781 58.815 58.000 0.058 0.000 1.232 26 F CB -1.312 37.729 39.000 0.070 0.000 0.987 26 F HN 0.154 nan 8.300 nan 0.000 0.475 27 P HA -0.187 nan 4.420 nan 0.000 0.215 27 P C 2.123 179.288 177.300 -0.225 0.000 1.157 27 P CA 1.862 64.856 63.100 -0.178 0.000 0.868 27 P CB -0.132 31.538 31.700 -0.050 0.000 0.788 28 L N -1.061 120.058 121.223 -0.173 0.000 2.131 28 L HA -0.198 4.143 4.340 0.001 0.000 0.210 28 L C 2.574 179.419 176.870 -0.042 0.000 1.092 28 L CA 1.461 56.196 54.840 -0.175 0.000 0.759 28 L CB -0.817 41.112 42.059 -0.216 0.000 0.903 28 L HN 0.052 nan 8.230 nan 0.000 0.435 29 Q N -0.442 119.301 119.800 -0.094 0.000 2.083 29 Q HA -0.157 4.183 4.340 0.001 0.000 0.198 29 Q C 2.323 178.229 176.000 -0.157 0.000 0.969 29 Q CA 1.788 57.543 55.803 -0.079 0.000 0.838 29 Q CB -0.222 28.487 28.738 -0.049 0.000 0.900 29 Q HN 0.579 nan 8.270 nan 0.000 0.436 30 V N -1.711 118.003 119.914 -0.334 0.000 2.759 30 V HA -0.101 4.019 4.120 0.001 0.000 0.256 30 V C 1.700 177.692 176.094 -0.171 0.000 1.080 30 V CA 1.270 63.384 62.300 -0.309 0.000 1.101 30 V CB -0.515 31.005 31.823 -0.505 0.000 0.698 30 V HN 0.247 nan 8.190 nan 0.000 0.477 31 L N 1.050 122.193 121.223 -0.134 0.000 2.591 31 L HA 0.464 4.804 4.340 0.001 0.000 0.228 31 L C 1.898 178.740 176.870 -0.047 0.000 1.133 31 L CA 0.803 55.593 54.840 -0.083 0.000 0.880 31 L CB -0.169 41.819 42.059 -0.118 0.000 1.033 31 L HN 0.637 nan 8.230 nan 0.000 0.450 32 G N -0.790 107.973 108.800 -0.061 0.000 2.179 32 G HA2 -0.260 3.700 3.960 0.001 0.000 0.220 32 G HA3 -0.260 3.700 3.960 0.001 0.000 0.220 32 G C 0.061 174.802 174.900 -0.265 0.000 0.990 32 G CA -0.584 44.409 45.100 -0.178 0.000 0.646 32 G HN 0.117 nan 8.290 nan 0.000 0.517 33 F N 0.997 120.847 119.950 -0.167 0.000 2.375 33 F HA 0.646 5.173 4.527 0.000 0.000 0.333 33 F C 0.712 176.457 175.800 -0.090 0.000 1.104 33 F CA -1.065 56.844 58.000 -0.153 0.000 1.149 33 F CB 1.286 40.159 39.000 -0.212 0.000 1.190 33 F HN 0.025 nan 8.300 nan 0.000 0.533 34 E N 1.893 122.154 120.200 0.102 0.000 2.089 34 E HA 0.419 4.770 4.350 0.001 0.000 0.284 34 E C -1.439 175.239 176.600 0.129 0.000 1.023 34 E CA -0.244 56.203 56.400 0.078 0.000 0.819 34 E CB 0.621 30.345 29.700 0.041 0.000 1.076 34 E HN 0.358 nan 8.360 nan 0.000 0.396 35 V N 4.834 124.815 119.914 0.112 0.000 2.370 35 V HA 0.308 4.429 4.120 0.001 0.000 0.283 35 V C -0.578 175.592 176.094 0.127 0.000 1.023 35 V CA -0.930 61.441 62.300 0.118 0.000 0.857 35 V CB 1.598 33.470 31.823 0.082 0.000 0.985 35 V HN 0.621 nan 8.190 nan 0.000 0.443 36 D N 4.042 124.543 120.400 0.168 0.000 2.280 36 D HA 0.647 5.287 4.640 0.001 0.000 0.236 36 D C -0.011 176.349 176.300 0.100 0.000 1.082 36 D CA 0.157 54.257 54.000 0.166 0.000 0.834 36 D CB 1.836 42.822 40.800 0.309 0.000 1.100 36 D HN 0.759 nan 8.370 nan 0.000 0.486 37 A N 2.468 125.335 122.820 0.079 0.000 2.273 37 A HA 0.533 4.853 4.320 0.001 0.000 0.315 37 A C -0.473 177.143 177.584 0.053 0.000 1.256 37 A CA -0.675 51.400 52.037 0.063 0.000 0.851 37 A CB 0.852 19.891 19.000 0.066 0.000 1.172 37 A HN 0.377 nan 8.150 nan 0.000 0.508 38 V N 4.235 124.185 119.914 0.061 0.000 2.383 38 V HA 0.188 4.309 4.120 0.001 0.000 0.275 38 V C -0.333 175.822 176.094 0.102 0.000 1.036 38 V CA -0.817 61.528 62.300 0.075 0.000 0.889 38 V CB 1.113 32.983 31.823 0.078 0.000 0.985 38 V HN 0.835 nan 8.190 nan 0.000 0.459 39 N N 3.300 122.048 118.700 0.081 0.000 2.437 39 N HA 0.105 4.845 4.740 0.001 0.000 0.243 39 N C 1.276 176.852 175.510 0.110 0.000 1.041 39 N CA 0.021 53.129 53.050 0.096 0.000 0.940 39 N CB 1.755 40.266 38.487 0.039 0.000 1.133 39 N HN 0.780 nan 8.380 nan 0.000 0.506 40 S N 0.670 116.443 115.700 0.121 0.000 2.447 40 S HA -0.025 4.445 4.470 0.001 0.000 0.233 40 S C 0.999 175.551 174.600 -0.081 0.000 1.006 40 S CA 0.538 58.735 58.200 -0.005 0.000 0.957 40 S CB -0.271 62.826 63.200 -0.172 0.000 0.773 40 S HN 0.452 nan 8.310 nan 0.000 0.507 41 V N -2.575 117.351 119.914 0.020 0.000 3.253 41 V HA 0.664 4.784 4.120 0.001 0.000 0.300 41 V C -1.816 174.288 176.094 0.016 0.000 1.398 41 V CA -1.102 61.189 62.300 -0.015 0.000 1.067 41 V CB 1.873 33.769 31.823 0.122 0.000 1.102 41 V HN 0.222 nan 8.190 nan 0.000 0.455 42 Q N 0.913 120.609 119.800 -0.173 0.000 2.350 42 Q HA 0.635 4.975 4.340 0.001 0.000 0.255 42 Q C -2.340 173.477 176.000 -0.306 0.000 0.951 42 Q CA -0.362 55.405 55.803 -0.060 0.000 0.751 42 Q CB 1.571 30.324 28.738 0.026 0.000 1.296 42 Q HN 0.744 nan 8.270 nan 0.000 0.453 43 F N 0.041 119.989 119.950 -0.003 0.000 2.572 43 F HA 0.374 4.901 4.527 0.001 0.000 0.342 43 F C 1.630 177.387 175.800 -0.072 0.000 1.064 43 F CA -0.203 57.790 58.000 -0.013 0.000 1.008 43 F CB 1.747 40.728 39.000 -0.031 0.000 1.303 43 F HN 0.663 nan 8.300 nan 0.000 0.492 44 S N -0.190 115.609 115.700 0.165 0.000 2.414 44 S HA 0.083 4.554 4.470 0.001 0.000 0.227 44 S C -0.040 174.475 174.600 -0.142 0.000 1.022 44 S CA 0.948 59.143 58.200 -0.008 0.000 0.958 44 S CB -0.766 62.432 63.200 -0.003 0.000 0.797 44 S HN 0.790 nan 8.310 nan 0.000 0.493 45 N N -0.431 118.173 118.700 -0.161 0.000 3.116 45 N HA 0.352 5.092 4.740 0.001 0.000 0.244 45 N C -1.014 174.329 175.510 -0.277 0.000 1.485 45 N CA -0.878 51.931 53.050 -0.402 0.000 0.884 45 N CB 0.177 38.065 38.487 -0.999 0.000 1.415 45 N HN 0.378 nan 8.380 nan 0.000 0.524 46 H N -2.734 116.237 119.070 -0.164 0.000 2.597 46 H HA 0.325 4.881 4.556 0.001 0.000 0.370 46 H C 1.158 176.379 175.328 -0.179 0.000 1.281 46 H CA 0.187 56.129 56.048 -0.177 0.000 1.422 46 H CB 0.241 29.951 29.762 -0.086 0.000 1.524 46 H HN 0.776 nan 8.280 nan 0.000 0.607 47 T N -2.414 111.982 114.554 -0.264 0.000 3.155 47 T HA -0.030 4.320 4.350 0.001 0.000 0.264 47 T C 1.940 176.631 174.700 -0.015 0.000 1.160 47 T CA 0.530 62.305 62.100 -0.542 0.000 1.075 47 T CB -0.896 67.398 68.868 -0.957 0.000 0.921 47 T HN 0.771 nan 8.240 nan 0.000 0.533 48 G N -0.345 108.698 108.800 0.406 0.000 2.484 48 G HA2 0.110 4.070 3.960 0.001 0.000 0.218 48 G HA3 0.110 4.070 3.960 0.001 0.000 0.218 48 G C 0.233 175.214 174.900 0.135 0.000 1.130 48 G CA -0.209 45.048 45.100 0.261 0.000 0.784 48 G HN 0.600 nan 8.290 nan 0.000 0.543 49 Y N 0.740 121.035 120.300 -0.008 0.000 2.281 49 Y HA 0.193 4.744 4.550 0.001 0.000 0.337 49 Y C 2.236 178.190 175.900 0.090 0.000 1.304 49 Y CA 0.010 58.109 58.100 -0.001 0.000 1.465 49 Y CB 1.056 39.486 38.460 -0.049 0.000 1.350 49 Y HN 0.097 nan 8.280 nan 0.000 0.575 50 S N -0.962 114.843 115.700 0.175 0.000 2.428 50 S HA -0.038 4.432 4.470 0.001 0.000 0.230 50 S C 0.158 174.582 174.600 -0.295 0.000 1.014 50 S CA 0.744 58.905 58.200 -0.066 0.000 0.957 50 S CB -0.261 62.844 63.200 -0.158 0.000 0.784 50 S HN 0.593 nan 8.310 nan 0.000 0.499 51 H N -0.458 118.679 119.070 0.111 0.000 2.834 51 H HA 0.577 5.134 4.556 0.001 0.000 0.369 51 H C -1.201 174.210 175.328 0.138 0.000 1.174 51 H CA -0.550 55.476 56.048 -0.037 0.000 1.165 51 H CB 1.770 31.498 29.762 -0.056 0.000 1.820 51 H HN 0.555 nan 8.280 nan 0.000 0.558 52 W N 0.522 121.884 121.300 0.104 0.000 3.901 52 W HA 0.559 5.219 4.660 0.000 0.000 0.274 52 W C -2.327 174.268 176.519 0.126 0.000 1.278 52 W CA -0.890 56.477 57.345 0.037 0.000 1.235 52 W CB 0.520 29.942 29.460 -0.063 0.000 1.261 52 W HN 0.373 nan 8.180 nan 0.000 0.546 53 K N 2.489 123.146 120.400 0.429 0.000 2.508 53 K HA 0.856 5.176 4.320 0.001 0.000 0.260 53 K C -0.239 176.575 176.600 0.356 0.000 0.949 53 K CA -0.732 55.761 56.287 0.344 0.000 0.834 53 K CB 2.718 35.285 32.500 0.112 0.000 1.365 53 K HN 1.079 nan 8.250 nan 0.000 0.437 54 G N 0.952 109.830 108.800 0.129 0.000 2.317 54 G HA2 0.265 4.225 3.960 0.001 0.000 0.293 54 G HA3 0.265 4.225 3.960 0.001 0.000 0.293 54 G C -2.024 172.601 174.900 -0.460 0.000 1.287 54 G CA -0.696 44.207 45.100 -0.329 0.000 0.850 54 G HN 0.334 nan 8.290 nan 0.000 0.515 55 Q N -1.307 118.155 119.800 -0.563 0.000 2.416 55 Q HA 0.766 5.106 4.340 0.001 0.000 0.279 55 Q C -0.027 175.740 176.000 -0.389 0.000 1.101 55 Q CA -0.867 54.729 55.803 -0.344 0.000 0.830 55 Q CB 2.537 31.169 28.738 -0.177 0.000 1.402 55 Q HN 1.399 nan 8.270 nan 0.000 0.445 56 V N -1.493 118.315 119.914 -0.176 0.000 3.001 56 V HA 0.742 4.862 4.120 0.001 0.000 0.314 56 V C -1.202 174.854 176.094 -0.064 0.000 1.099 56 V CA -1.045 61.193 62.300 -0.105 0.000 0.989 56 V CB 1.654 33.468 31.823 -0.016 0.000 1.040 56 V HN 0.593 nan 8.190 nan 0.000 0.434 57 L N 3.589 124.769 121.223 -0.071 0.000 2.322 57 L HA 0.605 4.946 4.340 0.001 0.000 0.279 57 L C 0.062 176.959 176.870 0.046 0.000 1.036 57 L CA 0.095 54.941 54.840 0.011 0.000 0.807 57 L CB 1.676 43.784 42.059 0.082 0.000 1.226 57 L HN 1.083 nan 8.230 nan 0.000 0.433 58 N N -0.430 118.345 118.700 0.124 0.000 2.476 58 N HA 0.264 5.005 4.740 0.001 0.000 0.276 58 N C 0.776 176.466 175.510 0.300 0.000 1.204 58 N CA -0.179 52.976 53.050 0.174 0.000 0.974 58 N CB 0.600 39.147 38.487 0.100 0.000 1.204 58 N HN 0.503 nan 8.380 nan 0.000 0.543 59 S N -0.997 114.876 115.700 0.290 0.000 2.402 59 S HA -0.237 4.233 4.470 0.001 0.000 0.233 59 S C 0.850 175.474 174.600 0.039 0.000 1.030 59 S CA 1.229 59.507 58.200 0.130 0.000 1.003 59 S CB -0.539 62.684 63.200 0.039 0.000 0.813 59 S HN 0.600 nan 8.310 nan 0.000 0.477 60 D N 1.852 122.289 120.400 0.061 0.000 2.117 60 D HA -0.061 4.579 4.640 0.001 0.000 0.198 60 D C 2.067 178.394 176.300 0.046 0.000 0.982 60 D CA 1.360 55.383 54.000 0.037 0.000 0.828 60 D CB -0.362 40.459 40.800 0.036 0.000 0.967 60 D HN 0.670 nan 8.370 nan 0.000 0.464 61 E N 0.290 120.535 120.200 0.075 0.000 2.150 61 E HA -0.134 4.216 4.350 0.001 0.000 0.193 61 E C 2.100 178.749 176.600 0.083 0.000 0.985 61 E CA 0.186 56.632 56.400 0.076 0.000 0.814 61 E CB -0.026 29.726 29.700 0.087 0.000 0.752 61 E HN 0.113 nan 8.360 nan 0.000 0.466 62 L N 1.420 122.701 121.223 0.097 0.000 2.017 62 L HA -0.226 4.115 4.340 0.001 0.000 0.208 62 L C 2.403 179.273 176.870 0.000 0.000 1.073 62 L CA 1.919 56.777 54.840 0.030 0.000 0.745 62 L CB -0.568 41.374 42.059 -0.195 0.000 0.894 62 L HN 0.052 nan 8.230 nan 0.000 0.432 63 Q N -0.563 119.228 119.800 -0.015 0.000 2.135 63 Q HA -0.264 4.076 4.340 0.001 0.000 0.204 63 Q C 2.069 178.114 176.000 0.075 0.000 0.981 63 Q CA 2.106 57.927 55.803 0.031 0.000 0.856 63 Q CB -0.092 28.651 28.738 0.008 0.000 0.902 63 Q HN 0.699 nan 8.270 nan 0.000 0.425 64 E N 0.180 120.408 120.200 0.047 0.000 2.058 64 E HA -0.207 4.143 4.350 0.001 0.000 0.194 64 E C 2.113 178.736 176.600 0.037 0.000 0.997 64 E CA 1.394 57.815 56.400 0.035 0.000 0.801 64 E CB -0.131 29.586 29.700 0.028 0.000 0.746 64 E HN 0.378 nan 8.360 nan 0.000 0.450 65 L N -0.061 121.196 121.223 0.056 0.000 2.079 65 L HA -0.220 4.121 4.340 0.001 0.000 0.210 65 L C 2.516 179.432 176.870 0.076 0.000 1.081 65 L CA 1.120 55.995 54.840 0.058 0.000 0.752 65 L CB -0.416 41.684 42.059 0.069 0.000 0.896 65 L HN 0.231 nan 8.230 nan 0.000 0.433 66 Y N 1.023 121.307 120.300 -0.028 0.000 2.220 66 Y HA -0.234 4.316 4.550 0.000 0.000 0.291 66 Y C 2.171 178.057 175.900 -0.022 0.000 1.129 66 Y CA 1.519 59.602 58.100 -0.030 0.000 1.161 66 Y CB -0.238 38.185 38.460 -0.062 0.000 0.997 66 Y HN 0.181 nan 8.280 nan 0.000 0.522 67 D N -0.357 119.982 120.400 -0.102 0.000 2.182 67 D HA -0.144 4.496 4.640 0.001 0.000 0.201 67 D C 2.358 178.547 176.300 -0.185 0.000 0.986 67 D CA 1.527 55.424 54.000 -0.172 0.000 0.847 67 D CB -0.774 39.992 40.800 -0.057 0.000 0.942 67 D HN 0.528 nan 8.370 nan 0.000 0.467 68 G N 0.162 108.892 108.800 -0.118 0.000 2.408 68 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 68 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 68 G C 1.681 176.504 174.900 -0.129 0.000 1.150 68 G CA 0.275 45.316 45.100 -0.098 0.000 0.776 68 G HN 0.262 nan 8.290 nan 0.000 0.542 69 L N -0.151 120.983 121.223 -0.148 0.000 2.072 69 L HA 0.035 4.376 4.340 0.001 0.000 0.205 69 L C 2.779 179.514 176.870 -0.225 0.000 1.079 69 L CA 1.310 56.072 54.840 -0.130 0.000 0.752 69 L CB -0.326 41.703 42.059 -0.048 0.000 0.906 69 L HN 0.164 nan 8.230 nan 0.000 0.436 70 K N 0.694 120.865 120.400 -0.382 0.000 2.026 70 K HA -0.170 4.150 4.320 0.001 0.000 0.208 70 K C 2.165 178.548 176.600 -0.362 0.000 1.048 70 K CA 1.336 57.393 56.287 -0.382 0.000 0.929 70 K CB -0.129 32.081 32.500 -0.483 0.000 0.713 70 K HN 0.179 nan 8.250 nan 0.000 0.439 71 L N 1.117 122.149 121.223 -0.317 0.000 2.127 71 L HA -0.201 4.139 4.340 0.001 0.000 0.211 71 L C 1.554 178.146 176.870 -0.463 0.000 1.089 71 L CA 0.937 55.574 54.840 -0.337 0.000 0.757 71 L CB -0.324 41.618 42.059 -0.195 0.000 0.899 71 L HN 0.257 nan 8.230 nan 0.000 0.434 72 N N -1.333 117.169 118.700 -0.330 0.000 2.336 72 N HA -0.039 4.702 4.740 0.001 0.000 0.189 72 N C -0.096 175.322 175.510 -0.152 0.000 1.113 72 N CA 0.180 53.102 53.050 -0.213 0.000 0.858 72 N CB 0.067 38.497 38.487 -0.096 0.000 0.970 72 N HN 0.318 nan 8.380 nan 0.000 0.471 73 H N -1.169 117.863 119.070 -0.064 0.000 2.820 73 H HA -0.090 4.466 4.556 0.000 0.000 0.295 73 H C 0.524 175.813 175.328 -0.065 0.000 1.187 73 H CA 0.898 56.910 56.048 -0.060 0.000 1.144 73 H CB -1.966 27.768 29.762 -0.046 0.000 1.354 73 H HN 0.173 nan 8.280 nan 0.000 0.395 74 V N -1.133 118.767 119.914 -0.024 0.000 2.940 74 V HA 0.163 4.284 4.120 0.001 0.000 0.366 74 V C 1.098 177.138 176.094 -0.090 0.000 1.353 74 V CA 0.075 62.342 62.300 -0.056 0.000 1.232 74 V CB 0.701 32.492 31.823 -0.054 0.000 1.278 74 V HN 0.399 nan 8.190 nan 0.000 0.546 75 N N 0.691 119.368 118.700 -0.038 0.000 2.758 75 N HA 0.192 4.932 4.740 0.001 0.000 0.293 75 N C -0.253 175.301 175.510 0.073 0.000 1.273 75 N CA -0.126 52.981 53.050 0.095 0.000 1.022 75 N CB 0.540 39.052 38.487 0.041 0.000 1.334 75 N HN 0.674 nan 8.380 nan 0.000 0.519 76 Q N 1.001 120.671 119.800 -0.216 0.000 2.347 76 Q HA 0.423 4.763 4.340 0.001 0.000 0.262 76 Q C -1.434 174.300 176.000 -0.443 0.000 0.980 76 Q CA -0.304 55.391 55.803 -0.180 0.000 0.867 76 Q CB 1.204 29.857 28.738 -0.143 0.000 1.242 76 Q HN 0.343 nan 8.270 nan 0.000 0.453 77 Y N 0.087 120.419 120.300 0.053 0.000 2.545 77 Y HA 0.306 4.857 4.550 0.000 0.000 0.348 77 Y C 0.400 176.333 175.900 0.054 0.000 1.002 77 Y CA -0.873 57.267 58.100 0.067 0.000 1.039 77 Y CB 1.954 40.460 38.460 0.077 0.000 1.271 77 Y HN 0.569 nan 8.280 nan 0.000 0.467 78 D N 0.519 121.068 120.400 0.249 0.000 2.338 78 D HA 0.024 4.665 4.640 0.001 0.000 0.208 78 D C -0.706 175.593 176.300 -0.001 0.000 0.997 78 D CA 1.247 55.326 54.000 0.131 0.000 0.880 78 D CB 0.567 41.502 40.800 0.225 0.000 0.980 78 D HN 0.351 nan 8.370 nan 0.000 0.509 79 Y N -0.405 119.994 120.300 0.164 0.000 2.534 79 Y HA 0.409 4.959 4.550 0.001 0.000 0.345 79 Y C -0.391 175.563 175.900 0.089 0.000 1.031 79 Y CA -0.983 57.190 58.100 0.121 0.000 1.022 79 Y CB 2.195 40.701 38.460 0.076 0.000 1.292 79 Y HN -0.419 nan 8.280 nan 0.000 0.459 80 V N 3.791 123.844 119.914 0.231 0.000 2.604 80 V HA 0.577 4.698 4.120 0.001 0.000 0.305 80 V C -1.341 174.907 176.094 0.257 0.000 1.043 80 V CA -0.744 61.614 62.300 0.095 0.000 0.888 80 V CB 2.094 33.849 31.823 -0.113 0.000 0.995 80 V HN 0.542 nan 8.190 nan 0.000 0.429 81 L N 5.100 126.432 121.223 0.182 0.000 2.439 81 L HA 0.879 5.219 4.340 0.001 0.000 0.270 81 L C -0.132 176.859 176.870 0.203 0.000 0.972 81 L CA 0.297 55.263 54.840 0.209 0.000 0.836 81 L CB 2.142 44.266 42.059 0.108 0.000 1.255 81 L HN 0.888 nan 8.230 nan 0.000 0.404 82 T N 1.134 115.853 114.554 0.274 0.000 2.916 82 T HA 0.970 5.320 4.350 0.001 0.000 0.292 82 T C -0.106 174.724 174.700 0.216 0.000 1.055 82 T CA -0.076 62.173 62.100 0.248 0.000 1.009 82 T CB 1.876 70.928 68.868 0.306 0.000 1.118 82 T HN 0.795 nan 8.240 nan 0.000 0.497 83 G N -0.013 108.919 108.800 0.220 0.000 3.366 83 G HA2 0.424 4.384 3.960 0.001 0.000 0.179 83 G HA3 0.424 4.384 3.960 0.001 0.000 0.179 83 G C -1.129 173.930 174.900 0.266 0.000 1.143 83 G CA -0.864 44.368 45.100 0.220 0.000 0.810 83 G HN 0.829 nan 8.290 nan 0.000 0.697 84 Y N 1.914 122.297 120.300 0.138 0.000 2.717 84 Y HA 0.416 4.966 4.550 0.001 0.000 0.330 84 Y C -0.301 175.681 175.900 0.136 0.000 1.217 84 Y CA 0.782 58.962 58.100 0.133 0.000 1.506 84 Y CB 0.486 38.985 38.460 0.065 0.000 1.268 84 Y HN 0.279 nan 8.280 nan 0.000 0.561 85 T N 7.940 122.187 114.554 -0.511 0.000 3.032 85 T HA 0.278 4.628 4.350 0.001 0.000 0.312 85 T C 0.463 174.815 174.700 -0.581 0.000 1.078 85 T CA -0.905 60.971 62.100 -0.374 0.000 1.028 85 T CB 1.766 70.620 68.868 -0.024 0.000 1.091 85 T HN 0.752 nan 8.240 nan 0.000 0.457 86 R N 1.178 121.410 120.500 -0.448 0.000 2.237 86 R HA 0.120 4.460 4.340 0.001 0.000 0.195 86 R C -0.142 176.103 176.300 -0.093 0.000 0.956 86 R CA 0.496 56.440 56.100 -0.259 0.000 1.029 86 R CB 0.321 30.565 30.300 -0.092 0.000 0.972 86 R HN 0.744 nan 8.270 nan 0.000 0.493 87 D N -0.238 120.123 120.400 -0.064 0.000 2.375 87 D HA 0.039 4.679 4.640 0.001 0.000 0.247 87 D C 0.748 177.066 176.300 0.031 0.000 1.061 87 D CA -0.736 53.267 54.000 0.004 0.000 0.834 87 D CB 1.745 42.561 40.800 0.027 0.000 1.247 87 D HN -0.013 nan 8.370 nan 0.000 0.489 88 K N 1.701 122.106 120.400 0.008 0.000 2.152 88 K HA -0.157 4.163 4.320 0.001 0.000 0.206 88 K C 1.242 177.840 176.600 -0.003 0.000 1.048 88 K CA 1.168 57.443 56.287 -0.019 0.000 0.933 88 K CB -0.222 32.263 32.500 -0.025 0.000 0.721 88 K HN 0.252 nan 8.250 nan 0.000 0.447 89 S N 0.645 116.364 115.700 0.031 0.000 2.370 89 S HA -0.122 4.349 4.470 0.001 0.000 0.226 89 S C 1.502 176.121 174.600 0.032 0.000 1.033 89 S CA 1.314 59.529 58.200 0.026 0.000 1.011 89 S CB -0.458 62.770 63.200 0.047 0.000 0.852 89 S HN 0.400 nan 8.310 nan 0.000 0.457 90 F N 1.732 121.648 119.950 -0.058 0.000 2.095 90 F HA -0.104 4.424 4.527 0.001 0.000 0.298 90 F C 1.970 177.717 175.800 -0.088 0.000 1.104 90 F CA 1.035 58.999 58.000 -0.060 0.000 1.232 90 F CB -0.417 38.556 39.000 -0.046 0.000 0.987 90 F HN 0.136 nan 8.300 nan 0.000 0.475 91 L N 0.363 121.617 121.223 0.050 0.000 2.046 91 L HA -0.068 4.273 4.340 0.001 0.000 0.208 91 L C 2.432 179.208 176.870 -0.156 0.000 1.077 91 L CA 2.034 56.824 54.840 -0.084 0.000 0.747 91 L CB -1.325 40.625 42.059 -0.181 0.000 0.896 91 L HN 0.144 nan 8.230 nan 0.000 0.432 92 A N -1.104 121.636 122.820 -0.133 0.000 1.933 92 A HA -0.248 4.072 4.320 0.001 0.000 0.218 92 A C 2.294 179.780 177.584 -0.164 0.000 1.175 92 A CA 1.992 53.952 52.037 -0.129 0.000 0.628 92 A CB -0.665 18.280 19.000 -0.092 0.000 0.814 92 A HN 0.519 nan 8.150 nan 0.000 0.444 93 M N -0.076 119.400 119.600 -0.207 0.000 2.159 93 M HA -0.072 4.408 4.480 0.001 0.000 0.263 93 M C 1.798 177.893 176.300 -0.341 0.000 1.063 93 M CA 1.669 56.806 55.300 -0.272 0.000 1.110 93 M CB -0.592 31.801 32.600 -0.345 0.000 1.374 93 M HN 0.101 nan 8.290 nan 0.000 0.411 94 V N -0.880 118.818 119.914 -0.359 0.000 2.343 94 V HA -0.225 3.896 4.120 0.001 0.000 0.247 94 V C 2.345 178.249 176.094 -0.317 0.000 1.051 94 V CA 1.639 63.728 62.300 -0.350 0.000 1.036 94 V CB -0.827 30.846 31.823 -0.250 0.000 0.654 94 V HN 0.392 nan 8.190 nan 0.000 0.451 95 V N 0.065 119.839 119.914 -0.233 0.000 2.407 95 V HA -0.242 3.878 4.120 0.001 0.000 0.248 95 V C 2.275 178.251 176.094 -0.197 0.000 1.055 95 V CA 2.051 64.238 62.300 -0.189 0.000 1.049 95 V CB -0.712 31.045 31.823 -0.111 0.000 0.662 95 V HN 0.531 nan 8.190 nan 0.000 0.455 96 D N 0.129 120.410 120.400 -0.200 0.000 2.117 96 D HA -0.125 4.516 4.640 0.001 0.000 0.197 96 D C 2.085 178.240 176.300 -0.242 0.000 0.987 96 D CA 1.348 55.240 54.000 -0.179 0.000 0.829 96 D CB -0.165 40.536 40.800 -0.165 0.000 0.961 96 D HN 0.390 nan 8.370 nan 0.000 0.460 97 I N 0.294 120.640 120.570 -0.372 0.000 2.179 97 I HA -0.225 3.946 4.170 0.001 0.000 0.242 97 I C 2.398 178.287 176.117 -0.379 0.000 1.088 97 I CA 0.616 61.588 61.300 -0.546 0.000 1.357 97 I CB -0.163 37.399 38.000 -0.730 0.000 1.051 97 I HN -0.103 nan 8.210 nan 0.000 0.409 98 V N 0.423 120.116 119.914 -0.368 0.000 2.343 98 V HA -0.315 3.806 4.120 0.001 0.000 0.247 98 V C 2.403 178.382 176.094 -0.191 0.000 1.051 98 V CA 1.833 63.928 62.300 -0.342 0.000 1.036 98 V CB -0.754 30.743 31.823 -0.544 0.000 0.654 98 V HN 0.474 nan 8.190 nan 0.000 0.451 99 Q N -0.503 119.204 119.800 -0.154 0.000 2.124 99 Q HA -0.259 4.081 4.340 0.001 0.000 0.202 99 Q C 2.367 178.337 176.000 -0.051 0.000 0.977 99 Q CA 1.885 57.640 55.803 -0.081 0.000 0.850 99 Q CB -0.143 28.554 28.738 -0.068 0.000 0.901 99 Q HN 0.725 nan 8.270 nan 0.000 0.429 100 E N 0.559 120.724 120.200 -0.058 0.000 2.072 100 E HA -0.173 4.177 4.350 0.001 0.000 0.191 100 E C 1.934 178.557 176.600 0.037 0.000 0.985 100 E CA 0.658 57.061 56.400 0.004 0.000 0.801 100 E CB 0.040 29.764 29.700 0.039 0.000 0.750 100 E HN 0.300 nan 8.360 nan 0.000 0.452 101 L N 0.537 121.774 121.223 0.023 0.000 2.046 101 L HA -0.170 4.171 4.340 0.001 0.000 0.208 101 L C 2.524 179.417 176.870 0.038 0.000 1.077 101 L CA 1.194 56.074 54.840 0.066 0.000 0.747 101 L CB -0.305 41.790 42.059 0.060 0.000 0.896 101 L HN 0.052 nan 8.230 nan 0.000 0.432 102 K N -0.372 120.030 120.400 0.003 0.000 2.283 102 K HA -0.183 4.137 4.320 0.001 0.000 0.202 102 K C 2.071 178.679 176.600 0.013 0.000 1.048 102 K CA 0.765 57.055 56.287 0.006 0.000 0.948 102 K CB 0.005 32.504 32.500 -0.003 0.000 0.742 102 K HN 0.357 nan 8.250 nan 0.000 0.458 103 Q N 0.568 120.377 119.800 0.015 0.000 2.172 103 Q HA -0.141 4.199 4.340 0.001 0.000 0.200 103 Q C 1.516 177.530 176.000 0.023 0.000 0.964 103 Q CA 1.244 57.057 55.803 0.017 0.000 0.855 103 Q CB 0.301 29.050 28.738 0.019 0.000 0.918 103 Q HN 0.356 nan 8.270 nan 0.000 0.444 104 Q N -0.755 119.065 119.800 0.033 0.000 2.391 104 Q HA 0.053 4.393 4.340 0.001 0.000 0.211 104 Q C -0.044 175.974 176.000 0.029 0.000 0.908 104 Q CA 0.122 55.946 55.803 0.034 0.000 0.920 104 Q CB 0.690 29.458 28.738 0.050 0.000 1.056 104 Q HN 0.005 nan 8.270 nan 0.000 0.523 105 N N 0.008 118.726 118.700 0.029 0.000 2.640 105 N HA 0.185 4.925 4.740 0.001 0.000 0.262 105 N C -2.515 173.002 175.510 0.012 0.000 1.174 105 N CA -1.918 51.145 53.050 0.021 0.000 0.791 105 N CB 1.405 39.909 38.487 0.029 0.000 1.279 105 N HN -0.228 nan 8.380 nan 0.000 0.535 106 P HA -0.047 nan 4.420 nan 0.000 0.221 106 P C 0.589 177.889 177.300 0.000 0.000 1.145 106 P CA 1.081 64.186 63.100 0.007 0.000 0.795 106 P CB 0.299 32.004 31.700 0.008 0.000 0.775 107 R N -1.173 119.324 120.500 -0.005 0.000 2.313 107 R HA 0.139 4.479 4.340 0.001 0.000 0.199 107 R C 0.735 176.999 176.300 -0.060 0.000 0.958 107 R CA -0.324 55.764 56.100 -0.019 0.000 1.047 107 R CB -0.622 29.673 30.300 -0.008 0.000 0.955 107 R HN 0.246 nan 8.270 nan 0.000 0.481 108 L N 1.336 122.530 121.223 -0.048 0.000 2.456 108 L HA 0.061 4.401 4.340 0.001 0.000 0.272 108 L C -0.432 176.369 176.870 -0.115 0.000 1.189 108 L CA 0.109 54.900 54.840 -0.082 0.000 0.846 108 L CB 0.876 42.927 42.059 -0.014 0.000 1.111 108 L HN -0.234 nan 8.230 nan 0.000 0.475 109 V N 6.025 125.785 119.914 -0.256 0.000 2.384 109 V HA 0.204 4.324 4.120 0.001 0.000 0.287 109 V C -0.710 175.427 176.094 0.072 0.000 1.020 109 V CA -0.422 61.777 62.300 -0.169 0.000 0.850 109 V CB 1.212 32.790 31.823 -0.408 0.000 0.987 109 V HN 0.645 nan 8.190 nan 0.000 0.436 110 Y N 5.112 125.412 120.300 0.000 0.000 2.434 110 Y HA 0.583 5.134 4.550 0.001 0.000 0.341 110 Y C -0.343 175.607 175.900 0.083 0.000 0.965 110 Y CA -0.895 57.231 58.100 0.044 0.000 1.205 110 Y CB 1.359 39.833 38.460 0.023 0.000 1.121 110 Y HN 0.433 nan 8.280 nan 0.000 0.507 111 V N 6.990 127.025 119.914 0.202 0.000 2.383 111 V HA 0.160 4.280 4.120 0.001 0.000 0.275 111 V C -0.231 175.769 176.094 -0.157 0.000 1.036 111 V CA -0.570 61.736 62.300 0.011 0.000 0.889 111 V CB 0.833 32.728 31.823 0.120 0.000 0.985 111 V HN 0.899 nan 8.190 nan 0.000 0.459 112 C N 4.830 123.938 119.300 -0.321 0.000 2.396 112 C HA 0.624 5.084 4.460 0.001 0.000 0.321 112 C C -0.545 174.396 174.990 -0.082 0.000 1.233 112 C CA -0.606 58.251 59.018 -0.268 0.000 1.440 112 C CB 0.900 28.306 27.740 -0.556 0.000 2.110 112 C HN 0.929 nan 8.230 nan 0.000 0.473 113 D N 7.043 127.452 120.400 0.015 0.000 2.473 113 D HA 0.363 5.004 4.640 0.001 0.000 0.226 113 D C -2.076 174.215 176.300 -0.014 0.000 1.089 113 D CA -1.940 52.070 54.000 0.017 0.000 0.883 113 D CB 1.327 42.174 40.800 0.077 0.000 1.029 113 D HN 0.504 nan 8.370 nan 0.000 0.517 114 P HA 0.021 nan 4.420 nan 0.000 0.249 114 P C -0.249 176.811 177.300 -0.401 0.000 1.737 114 P CA -0.300 62.485 63.100 -0.525 0.000 1.128 114 P CB 0.095 31.429 31.700 -0.609 0.000 1.942 115 V N 4.533 124.367 119.914 -0.133 0.000 2.479 115 V HA 0.106 4.226 4.120 0.001 0.000 0.281 115 V C 1.574 177.724 176.094 0.092 0.000 1.031 115 V CA 0.793 63.138 62.300 0.076 0.000 1.038 115 V CB 0.282 32.297 31.823 0.320 0.000 0.981 115 V HN 0.472 nan 8.190 nan 0.000 0.478 116 M N 2.747 122.383 119.600 0.060 0.000 1.920 116 M HA 0.420 4.900 4.480 0.001 0.000 0.321 116 M C 0.699 176.958 176.300 -0.069 0.000 0.935 116 M CA 0.622 55.960 55.300 0.063 0.000 1.128 116 M CB 1.600 34.155 32.600 -0.074 0.000 2.120 116 M HN 0.811 nan 8.290 nan 0.000 0.734 117 G N -0.416 108.206 108.800 -0.297 0.000 2.323 117 G HA2 0.334 4.294 3.960 0.001 0.000 0.291 117 G HA3 0.334 4.294 3.960 0.001 0.000 0.291 117 G C -2.288 172.380 174.900 -0.386 0.000 1.278 117 G CA -0.477 44.143 45.100 -0.801 0.000 0.860 117 G HN 0.078 nan 8.290 nan 0.000 0.504 118 D N -1.631 118.454 120.400 -0.525 0.000 2.946 118 D HA 0.415 5.055 4.640 0.001 0.000 0.337 118 D C -1.175 174.878 176.300 -0.412 0.000 1.332 118 D CA -0.326 53.502 54.000 -0.286 0.000 0.935 118 D CB 1.802 42.514 40.800 -0.146 0.000 1.440 118 D HN 0.233 nan 8.370 nan 0.000 0.540 119 Q N 1.342 121.007 119.800 -0.226 0.000 2.932 119 Q HA 0.256 4.596 4.340 0.001 0.000 0.248 119 Q C -0.708 175.219 176.000 -0.121 0.000 0.982 119 Q CA -0.210 55.473 55.803 -0.201 0.000 0.730 119 Q CB 1.524 30.178 28.738 -0.141 0.000 1.249 119 Q HN 0.162 nan 8.270 nan 0.000 0.476 120 R N 2.536 122.968 120.500 -0.113 0.000 3.491 120 R HA -0.007 4.334 4.340 0.001 0.000 0.186 120 R C -0.326 175.937 176.300 -0.062 0.000 1.737 120 R CA 0.153 56.212 56.100 -0.068 0.000 1.218 120 R CB -0.504 29.766 30.300 -0.050 0.000 1.301 120 R HN 0.487 nan 8.270 nan 0.000 0.703 121 N N 0.818 119.483 118.700 -0.058 0.000 2.753 121 N HA -0.161 4.579 4.740 0.001 0.000 0.252 121 N C 0.458 175.937 175.510 -0.051 0.000 1.071 121 N CA 1.020 54.040 53.050 -0.050 0.000 0.690 121 N CB -1.341 37.118 38.487 -0.046 0.000 0.906 121 N HN 0.840 nan 8.380 nan 0.000 0.552 122 G N -0.168 108.598 108.800 -0.056 0.000 2.143 122 G HA2 -0.330 3.630 3.960 0.001 0.000 0.249 122 G HA3 -0.330 3.630 3.960 0.001 0.000 0.249 122 G C -0.224 174.634 174.900 -0.070 0.000 0.981 122 G CA 0.600 45.667 45.100 -0.054 0.000 0.665 122 G HN 0.689 nan 8.290 nan 0.000 0.528 123 E N 0.349 120.494 120.200 -0.092 0.000 2.256 123 E HA 0.536 4.886 4.350 0.001 0.000 0.243 123 E C 0.433 176.923 176.600 -0.185 0.000 0.925 123 E CA -0.193 56.141 56.400 -0.110 0.000 0.748 123 E CB 0.256 29.906 29.700 -0.084 0.000 1.206 123 E HN 0.436 nan 8.360 nan 0.000 0.428 124 G N 2.608 111.266 108.800 -0.237 0.000 2.415 124 G HA2 0.669 4.629 3.960 0.001 0.000 0.317 124 G HA3 0.669 4.629 3.960 0.001 0.000 0.317 124 G C -0.791 173.793 174.900 -0.526 0.000 1.152 124 G CA -0.069 44.759 45.100 -0.453 0.000 0.956 124 G HN 0.508 nan 8.290 nan 0.000 0.458 125 A N 2.745 125.185 122.820 -0.635 0.000 2.602 125 A HA 0.821 5.141 4.320 0.001 0.000 0.290 125 A C -0.572 176.785 177.584 -0.378 0.000 1.114 125 A CA -0.812 50.980 52.037 -0.408 0.000 0.683 125 A CB 1.295 20.197 19.000 -0.164 0.000 1.281 125 A HN 0.647 nan 8.150 nan 0.000 0.416 126 M N 0.315 119.886 119.600 -0.048 0.000 2.255 126 M HA 0.365 4.846 4.480 0.001 0.000 0.336 126 M C -0.274 176.133 176.300 0.179 0.000 1.135 126 M CA 0.295 55.661 55.300 0.109 0.000 1.145 126 M CB 0.538 33.253 32.600 0.192 0.000 1.473 126 M HN 0.758 nan 8.290 nan 0.000 0.462 127 Y N 0.901 121.290 120.300 0.148 0.000 2.462 127 Y HA 0.391 4.941 4.550 0.000 0.000 0.253 127 Y C 0.286 176.298 175.900 0.186 0.000 1.095 127 Y CA -0.250 57.936 58.100 0.144 0.000 1.283 127 Y CB 0.216 38.790 38.460 0.190 0.000 1.138 127 Y HN 0.304 nan 8.280 nan 0.000 0.522 128 V N 1.638 121.742 119.914 0.317 0.000 3.074 128 V HA 0.442 4.563 4.120 0.001 0.000 0.314 128 V C -2.188 173.990 176.094 0.142 0.000 1.117 128 V CA -2.345 60.078 62.300 0.206 0.000 1.014 128 V CB 2.261 34.186 31.823 0.171 0.000 1.057 128 V HN -0.155 nan 8.190 nan 0.000 0.438 129 P HA 0.115 nan 4.420 nan 0.000 0.268 129 P C 0.047 177.393 177.300 0.077 0.000 1.205 129 P CA 0.089 63.237 63.100 0.081 0.000 0.771 129 P CB 0.528 32.264 31.700 0.060 0.000 0.858 130 D N 1.363 121.804 120.400 0.069 0.000 2.311 130 D HA -0.156 4.484 4.640 0.001 0.000 0.212 130 D C 1.038 177.367 176.300 0.048 0.000 0.972 130 D CA 1.149 55.184 54.000 0.059 0.000 0.887 130 D CB -0.069 40.761 40.800 0.051 0.000 0.915 130 D HN 0.601 nan 8.370 nan 0.000 0.497 131 D N 0.257 120.683 120.400 0.043 0.000 2.349 131 D HA -0.078 4.562 4.640 0.001 0.000 0.224 131 D C 1.997 178.314 176.300 0.028 0.000 1.029 131 D CA -0.052 53.967 54.000 0.031 0.000 0.879 131 D CB 0.046 40.860 40.800 0.024 0.000 0.906 131 D HN 0.189 nan 8.370 nan 0.000 0.528 132 L N 0.237 121.490 121.223 0.051 0.000 2.209 132 L HA -0.012 4.329 4.340 0.001 0.000 0.207 132 L C 2.233 179.174 176.870 0.118 0.000 1.094 132 L CA 0.394 55.268 54.840 0.057 0.000 0.790 132 L CB -0.400 41.728 42.059 0.115 0.000 0.932 132 L HN 0.022 nan 8.230 nan 0.000 0.447 133 L N 0.694 121.993 121.223 0.127 0.000 2.043 133 L HA -0.144 4.196 4.340 0.001 0.000 0.212 133 L C -0.593 176.329 176.870 0.087 0.000 1.075 133 L CA 2.241 57.154 54.840 0.120 0.000 0.752 133 L CB -1.596 40.484 42.059 0.034 0.000 0.891 133 L HN 0.140 nan 8.230 nan 0.000 0.432 134 P HA -0.093 nan 4.420 nan 0.000 0.217 134 P C 2.018 179.328 177.300 0.017 0.000 1.150 134 P CA 1.255 64.370 63.100 0.024 0.000 0.832 134 P CB 0.045 31.752 31.700 0.012 0.000 0.787 135 V N -1.865 118.043 119.914 -0.010 0.000 2.358 135 V HA -0.248 3.873 4.120 0.001 0.000 0.246 135 V C 2.125 178.177 176.094 -0.070 0.000 1.047 135 V CA 1.684 63.942 62.300 -0.070 0.000 1.035 135 V CB -1.464 30.270 31.823 -0.149 0.000 0.658 135 V HN 0.089 nan 8.190 nan 0.000 0.452 136 Y N 0.292 120.587 120.300 -0.007 0.000 2.200 136 Y HA -0.190 4.360 4.550 0.001 0.000 0.290 136 Y C 2.862 178.752 175.900 -0.017 0.000 1.137 136 Y CA 1.729 59.823 58.100 -0.010 0.000 1.163 136 Y CB -0.112 38.332 38.460 -0.027 0.000 0.988 136 Y HN 0.059 nan 8.280 nan 0.000 0.518 137 R N 0.136 120.722 120.500 0.143 0.000 2.070 137 R HA -0.161 4.180 4.340 0.001 0.000 0.232 137 R C 2.034 178.361 176.300 0.045 0.000 1.138 137 R CA 1.965 58.104 56.100 0.066 0.000 0.936 137 R CB -0.186 30.134 30.300 0.034 0.000 0.839 137 R HN 0.435 nan 8.270 nan 0.000 0.429 138 E N -0.347 119.872 120.200 0.031 0.000 2.250 138 E HA -0.070 4.280 4.350 0.001 0.000 0.192 138 E C 1.590 178.199 176.600 0.016 0.000 0.986 138 E CA 0.729 57.139 56.400 0.018 0.000 0.849 138 E CB 0.307 30.012 29.700 0.008 0.000 0.797 138 E HN 0.283 nan 8.360 nan 0.000 0.482 139 K N 0.205 120.611 120.400 0.010 0.000 2.387 139 K HA 0.105 4.425 4.320 0.001 0.000 0.197 139 K C 2.045 178.663 176.600 0.031 0.000 1.127 139 K CA 0.187 56.476 56.287 0.003 0.000 0.950 139 K CB 0.862 33.343 32.500 -0.031 0.000 1.017 139 K HN -0.109 nan 8.250 nan 0.000 0.519 140 V N 0.780 120.725 119.914 0.052 0.000 2.341 140 V HA -0.132 3.989 4.120 0.001 0.000 0.240 140 V C 2.181 178.369 176.094 0.156 0.000 1.035 140 V CA 1.003 63.384 62.300 0.136 0.000 1.033 140 V CB -0.216 31.697 31.823 0.150 0.000 0.678 140 V HN -0.048 nan 8.190 nan 0.000 0.464 141 V N 0.758 120.748 119.914 0.125 0.000 2.282 141 V HA -0.192 3.928 4.120 0.001 0.000 0.249 141 V C 0.139 176.268 176.094 0.057 0.000 1.057 141 V CA 2.758 65.098 62.300 0.066 0.000 1.032 141 V CB -1.907 29.942 31.823 0.043 0.000 0.645 141 V HN 0.478 nan 8.190 nan 0.000 0.447 142 P HA -0.134 nan 4.420 nan 0.000 0.217 142 P C 1.473 178.817 177.300 0.073 0.000 1.148 142 P CA 1.915 65.048 63.100 0.055 0.000 0.828 142 P CB -0.135 31.591 31.700 0.043 0.000 0.783 143 V N -5.542 114.439 119.914 0.112 0.000 3.621 143 V HA 0.489 4.609 4.120 0.001 0.000 0.285 143 V C 0.794 177.037 176.094 0.247 0.000 1.346 143 V CA -0.220 62.171 62.300 0.151 0.000 1.104 143 V CB -1.132 30.773 31.823 0.137 0.000 0.913 143 V HN -0.068 nan 8.190 nan 0.000 0.432 144 A N 0.550 123.458 122.820 0.147 0.000 2.340 144 A HA 0.504 4.824 4.320 0.001 0.000 0.268 144 A C 0.716 178.309 177.584 0.014 0.000 1.100 144 A CA 0.051 52.074 52.037 -0.025 0.000 0.803 144 A CB 0.431 19.287 19.000 -0.240 0.000 1.043 144 A HN 0.392 nan 8.150 nan 0.000 0.488 145 D N 0.282 120.686 120.400 0.007 0.000 2.422 145 D HA 0.207 4.847 4.640 0.001 0.000 0.218 145 D C -0.146 176.177 176.300 0.040 0.000 1.047 145 D CA 1.033 55.061 54.000 0.047 0.000 0.885 145 D CB 0.509 41.352 40.800 0.072 0.000 1.035 145 D HN 0.497 nan 8.370 nan 0.000 0.502 146 I N 2.198 122.767 120.570 -0.003 0.000 2.512 146 I HA 0.316 4.486 4.170 0.001 0.000 0.287 146 I C -0.707 175.382 176.117 -0.046 0.000 1.069 146 I CA -0.865 60.445 61.300 0.017 0.000 1.056 146 I CB 2.519 40.559 38.000 0.068 0.000 1.229 146 I HN -0.179 nan 8.210 nan 0.000 0.429 147 I N 2.345 122.895 120.570 -0.033 0.000 2.646 147 I HA 0.682 4.853 4.170 0.001 0.000 0.299 147 I C 0.036 176.144 176.117 -0.016 0.000 1.036 147 I CA -0.425 60.839 61.300 -0.061 0.000 1.074 147 I CB 2.417 40.362 38.000 -0.091 0.000 1.258 147 I HN 0.593 nan 8.210 nan 0.000 0.430 148 T N 1.669 116.217 114.554 -0.011 0.000 3.514 148 T HA 0.499 4.849 4.350 0.001 0.000 0.259 148 T C -2.585 172.084 174.700 -0.052 0.000 1.466 148 T CA -1.524 60.586 62.100 0.017 0.000 1.562 148 T CB 0.075 69.021 68.868 0.130 0.000 0.924 148 T HN 0.522 nan 8.240 nan 0.000 0.678 149 P HA 0.340 nan 4.420 nan 0.000 0.276 149 P C -0.457 176.774 177.300 -0.115 0.000 1.252 149 P CA -0.401 62.629 63.100 -0.118 0.000 0.802 149 P CB 0.856 32.466 31.700 -0.150 0.000 1.035 150 N N -0.620 118.018 118.700 -0.102 0.000 2.478 150 N HA 0.120 4.861 4.740 0.001 0.000 0.275 150 N C 1.214 176.683 175.510 -0.069 0.000 1.221 150 N CA -0.689 52.309 53.050 -0.086 0.000 0.979 150 N CB -0.086 38.367 38.487 -0.057 0.000 1.202 150 N HN 0.445 nan 8.380 nan 0.000 0.564 151 Q N -0.908 118.864 119.800 -0.046 0.000 2.029 151 Q HA -0.255 4.085 4.340 0.001 0.000 0.209 151 Q C 1.448 177.437 176.000 -0.018 0.000 0.999 151 Q CA 1.966 57.747 55.803 -0.038 0.000 0.857 151 Q CB -0.343 28.381 28.738 -0.024 0.000 0.926 151 Q HN 0.643 nan 8.270 nan 0.000 0.415 152 F N 1.429 121.302 119.950 -0.129 0.000 2.115 152 F HA -0.229 4.298 4.527 0.001 0.000 0.300 152 F C 1.701 177.418 175.800 -0.138 0.000 1.092 152 F CA 2.221 60.139 58.000 -0.135 0.000 1.245 152 F CB -0.158 38.747 39.000 -0.158 0.000 0.995 152 F HN 0.224 nan 8.300 nan 0.000 0.481 153 E N -0.310 119.716 120.200 -0.289 0.000 2.208 153 E HA -0.055 4.296 4.350 0.001 0.000 0.193 153 E C 2.302 178.719 176.600 -0.304 0.000 0.988 153 E CA 0.757 56.928 56.400 -0.381 0.000 0.828 153 E CB -0.324 29.223 29.700 -0.255 0.000 0.763 153 E HN 0.474 nan 8.360 nan 0.000 0.478 154 A N 1.403 124.094 122.820 -0.216 0.000 1.930 154 A HA -0.162 4.158 4.320 0.001 0.000 0.215 154 A C 1.871 179.349 177.584 -0.176 0.000 1.176 154 A CA 0.976 52.909 52.037 -0.174 0.000 0.632 154 A CB -0.171 18.749 19.000 -0.133 0.000 0.819 154 A HN 0.114 nan 8.150 nan 0.000 0.445 155 E N 0.064 120.148 120.200 -0.195 0.000 2.072 155 E HA -0.099 4.252 4.350 0.001 0.000 0.191 155 E C 1.907 178.382 176.600 -0.209 0.000 0.985 155 E CA 0.984 57.279 56.400 -0.174 0.000 0.801 155 E CB -0.279 29.338 29.700 -0.139 0.000 0.750 155 E HN 0.576 nan 8.360 nan 0.000 0.452 156 L N 0.732 121.750 121.223 -0.340 0.000 2.046 156 L HA -0.183 4.158 4.340 0.001 0.000 0.208 156 L C 2.475 179.223 176.870 -0.203 0.000 1.077 156 L CA 0.900 55.545 54.840 -0.325 0.000 0.747 156 L CB -0.340 41.408 42.059 -0.519 0.000 0.896 156 L HN 0.180 nan 8.230 nan 0.000 0.432 157 L N -0.546 120.559 121.223 -0.196 0.000 2.141 157 L HA -0.161 4.180 4.340 0.001 0.000 0.209 157 L C 2.525 179.341 176.870 -0.090 0.000 1.094 157 L CA 1.782 56.546 54.840 -0.127 0.000 0.763 157 L CB -0.632 41.347 42.059 -0.133 0.000 0.908 157 L HN 0.448 nan 8.230 nan 0.000 0.437 158 T N -4.878 109.617 114.554 -0.098 0.000 3.022 158 T HA 0.238 4.589 4.350 0.001 0.000 0.250 158 T C 1.516 176.181 174.700 -0.058 0.000 1.060 158 T CA 0.439 62.497 62.100 -0.069 0.000 1.013 158 T CB 0.695 69.521 68.868 -0.070 0.000 0.982 158 T HN 0.403 nan 8.240 nan 0.000 0.508 159 G N 1.627 110.383 108.800 -0.073 0.000 2.189 159 G HA2 -0.317 3.643 3.960 0.001 0.000 0.267 159 G HA3 -0.317 3.643 3.960 0.001 0.000 0.267 159 G C 0.103 174.978 174.900 -0.042 0.000 0.975 159 G CA 0.420 45.488 45.100 -0.054 0.000 0.644 159 G HN 0.868 nan 8.290 nan 0.000 0.537 160 R N 0.003 120.472 120.500 -0.052 0.000 2.604 160 R HA 0.687 5.027 4.340 0.001 0.000 0.287 160 R C -0.088 176.170 176.300 -0.069 0.000 0.970 160 R CA -0.795 55.281 56.100 -0.040 0.000 0.946 160 R CB 0.792 31.073 30.300 -0.032 0.000 1.127 160 R HN 0.106 nan 8.270 nan 0.000 0.473 161 K N 2.771 123.127 120.400 -0.073 0.000 2.110 161 K HA 0.400 4.720 4.320 0.001 0.000 0.263 161 K C -0.823 175.572 176.600 -0.341 0.000 0.975 161 K CA -0.414 55.760 56.287 -0.188 0.000 0.895 161 K CB 1.103 33.504 32.500 -0.165 0.000 1.060 161 K HN 0.462 nan 8.250 nan 0.000 0.448 162 I N 4.035 124.365 120.570 -0.401 0.000 2.330 162 I HA 0.202 4.372 4.170 0.001 0.000 0.289 162 I C -0.192 175.657 176.117 -0.446 0.000 1.001 162 I CA -0.428 60.675 61.300 -0.328 0.000 1.193 162 I CB 1.190 39.096 38.000 -0.157 0.000 1.345 162 I HN 0.822 nan 8.210 nan 0.000 0.461 163 H N 2.442 121.510 119.070 -0.004 0.000 2.986 163 H HA 0.225 4.781 4.556 0.001 0.000 0.267 163 H C 0.207 175.532 175.328 -0.004 0.000 1.072 163 H CA -0.131 55.915 56.048 -0.003 0.000 1.202 163 H CB 0.659 30.420 29.762 -0.002 0.000 1.535 163 H HN 0.592 nan 8.280 nan 0.000 0.522 164 S N -1.154 114.591 115.700 0.075 0.000 2.625 164 S HA 0.084 4.554 4.470 0.001 0.000 0.271 164 S C 0.578 175.189 174.600 0.017 0.000 1.161 164 S CA -0.949 57.279 58.200 0.046 0.000 0.820 164 S CB 2.335 65.567 63.200 0.054 0.000 1.137 164 S HN 0.182 nan 8.310 nan 0.000 0.470 165 Q N 0.031 119.838 119.800 0.013 0.000 2.181 165 Q HA -0.188 4.153 4.340 0.001 0.000 0.205 165 Q C 1.538 177.541 176.000 0.006 0.000 0.980 165 Q CA 2.080 57.886 55.803 0.004 0.000 0.862 165 Q CB -0.187 28.553 28.738 0.004 0.000 0.905 165 Q HN 0.768 nan 8.270 nan 0.000 0.429 166 E N 0.723 120.930 120.200 0.012 0.000 2.072 166 E HA -0.165 4.186 4.350 0.001 0.000 0.191 166 E C 1.509 178.117 176.600 0.013 0.000 0.985 166 E CA 1.505 57.913 56.400 0.013 0.000 0.801 166 E CB 0.076 29.786 29.700 0.017 0.000 0.750 166 E HN 0.401 nan 8.360 nan 0.000 0.452 167 E N -0.359 119.851 120.200 0.017 0.000 2.204 167 E HA -0.133 4.217 4.350 0.001 0.000 0.194 167 E C 1.920 178.512 176.600 -0.013 0.000 0.989 167 E CA 0.662 57.069 56.400 0.011 0.000 0.824 167 E CB -0.103 29.614 29.700 0.027 0.000 0.756 167 E HN 0.322 nan 8.360 nan 0.000 0.477 168 A N 1.389 124.198 122.820 -0.017 0.000 1.877 168 A HA -0.169 4.151 4.320 0.001 0.000 0.216 168 A C 2.186 179.755 177.584 -0.024 0.000 1.186 168 A CA 1.061 53.080 52.037 -0.030 0.000 0.620 168 A CB -0.648 18.336 19.000 -0.026 0.000 0.822 168 A HN 0.141 nan 8.150 nan 0.000 0.443 169 L N -0.661 120.558 121.223 -0.007 0.000 2.131 169 L HA -0.206 4.134 4.340 0.001 0.000 0.210 169 L C 2.519 179.394 176.870 0.008 0.000 1.092 169 L CA 1.579 56.423 54.840 0.005 0.000 0.759 169 L CB -0.754 41.316 42.059 0.017 0.000 0.903 169 L HN 0.493 nan 8.230 nan 0.000 0.435 170 E N -0.082 120.120 120.200 0.003 0.000 2.072 170 E HA -0.157 4.194 4.350 0.001 0.000 0.191 170 E C 2.326 178.920 176.600 -0.010 0.000 0.985 170 E CA 1.112 57.516 56.400 0.005 0.000 0.801 170 E CB -0.098 29.606 29.700 0.006 0.000 0.750 170 E HN 0.264 nan 8.360 nan 0.000 0.452 171 V N 1.542 121.439 119.914 -0.029 0.000 2.407 171 V HA -0.271 3.849 4.120 0.001 0.000 0.248 171 V C 2.295 178.342 176.094 -0.077 0.000 1.055 171 V CA 1.604 63.872 62.300 -0.053 0.000 1.049 171 V CB -0.406 31.376 31.823 -0.068 0.000 0.662 171 V HN 0.330 nan 8.190 nan 0.000 0.455 172 M N -0.643 118.906 119.600 -0.085 0.000 2.229 172 M HA -0.156 4.324 4.480 0.001 0.000 0.264 172 M C 1.875 178.059 176.300 -0.193 0.000 1.063 172 M CA 1.498 56.697 55.300 -0.168 0.000 1.114 172 M CB -0.607 31.915 32.600 -0.129 0.000 1.387 172 M HN 0.339 nan 8.290 nan 0.000 0.420 173 D N 0.513 120.908 120.400 -0.009 0.000 2.123 173 D HA -0.071 4.570 4.640 0.001 0.000 0.200 173 D C 1.961 178.295 176.300 0.058 0.000 0.976 173 D CA 1.262 55.329 54.000 0.111 0.000 0.831 173 D CB -0.130 40.725 40.800 0.092 0.000 0.974 173 D HN 0.360 nan 8.370 nan 0.000 0.469 174 M N -0.028 119.573 119.600 0.001 0.000 2.213 174 M HA -0.103 4.377 4.480 0.001 0.000 0.263 174 M C 2.209 178.497 176.300 -0.020 0.000 1.062 174 M CA 0.924 56.221 55.300 -0.004 0.000 1.105 174 M CB -0.094 32.493 32.600 -0.020 0.000 1.385 174 M HN -0.004 nan 8.290 nan 0.000 0.417 175 L N -1.157 120.020 121.223 -0.076 0.000 2.072 175 L HA -0.200 4.140 4.340 0.001 0.000 0.205 175 L C 2.659 179.494 176.870 -0.057 0.000 1.079 175 L CA 0.908 55.686 54.840 -0.104 0.000 0.752 175 L CB -0.951 40.997 42.059 -0.185 0.000 0.906 175 L HN 0.342 nan 8.230 nan 0.000 0.436 176 H N -0.470 118.598 119.070 -0.004 0.000 2.352 176 H HA -0.132 4.425 4.556 0.001 0.000 0.299 176 H C 2.544 177.874 175.328 0.004 0.000 1.097 176 H CA 1.636 57.686 56.048 0.002 0.000 1.311 176 H CB -0.218 29.547 29.762 0.005 0.000 1.377 176 H HN 0.248 nan 8.280 nan 0.000 0.504 177 S N 0.258 116.036 115.700 0.131 0.000 2.442 177 S HA -0.082 4.388 4.470 0.001 0.000 0.236 177 S C 2.120 176.749 174.600 0.048 0.000 1.007 177 S CA 0.740 58.983 58.200 0.072 0.000 0.965 177 S CB -0.108 63.122 63.200 0.049 0.000 0.773 177 S HN 0.355 nan 8.310 nan 0.000 0.504 178 M N -0.074 119.549 119.600 0.038 0.000 2.558 178 M HA 0.146 4.627 4.480 0.001 0.000 0.255 178 M C 1.747 178.069 176.300 0.036 0.000 1.113 178 M CA 0.799 56.114 55.300 0.026 0.000 1.097 178 M CB 0.306 32.910 32.600 0.008 0.000 1.426 178 M HN 0.531 nan 8.290 nan 0.000 0.488 179 G N -0.201 108.630 108.800 0.052 0.000 4.220 179 G HA2 -0.066 3.894 3.960 0.001 0.000 0.197 179 G HA3 -0.066 3.894 3.960 0.001 0.000 0.197 179 G C -2.431 172.513 174.900 0.074 0.000 1.518 179 G CA -0.731 44.403 45.100 0.057 0.000 0.955 179 G HN 0.249 nan 8.290 nan 0.000 0.353 180 P HA 0.308 nan 4.420 nan 0.000 0.271 180 P C -0.498 176.920 177.300 0.197 0.000 1.226 180 P CA 0.258 63.410 63.100 0.087 0.000 0.765 180 P CB 1.211 32.928 31.700 0.028 0.000 0.835 181 D N 1.134 121.627 120.400 0.156 0.000 2.317 181 D HA -0.011 4.629 4.640 0.001 0.000 0.211 181 D C 0.226 176.661 176.300 0.224 0.000 0.966 181 D CA 1.328 55.417 54.000 0.149 0.000 0.876 181 D CB 0.213 41.049 40.800 0.059 0.000 0.927 181 D HN 0.345 nan 8.370 nan 0.000 0.519 182 T N 0.498 115.175 114.554 0.205 0.000 2.812 182 T HA 0.499 4.850 4.350 0.001 0.000 0.282 182 T C -0.365 174.406 174.700 0.118 0.000 0.990 182 T CA -0.566 61.650 62.100 0.193 0.000 0.960 182 T CB 2.664 71.612 68.868 0.134 0.000 0.948 182 T HN -0.344 nan 8.240 nan 0.000 0.438 183 V N 3.627 123.594 119.914 0.088 0.000 2.638 183 V HA 0.658 4.778 4.120 0.001 0.000 0.306 183 V C -0.716 175.385 176.094 0.013 0.000 1.052 183 V CA -0.780 61.498 62.300 -0.035 0.000 0.885 183 V CB 2.132 33.808 31.823 -0.245 0.000 0.999 183 V HN 0.711 nan 8.190 nan 0.000 0.424 184 V N 5.657 125.586 119.914 0.024 0.000 2.525 184 V HA 0.491 4.612 4.120 0.001 0.000 0.299 184 V C -0.359 175.725 176.094 -0.016 0.000 1.034 184 V CA -0.385 61.947 62.300 0.052 0.000 0.863 184 V CB 2.059 33.987 31.823 0.176 0.000 0.999 184 V HN 0.725 nan 8.190 nan 0.000 0.423 185 I N 4.596 125.140 120.570 -0.043 0.000 2.291 185 I HA 0.153 4.323 4.170 0.001 0.000 0.292 185 I C 1.751 177.793 176.117 -0.124 0.000 1.064 185 I CA -0.087 61.163 61.300 -0.085 0.000 1.269 185 I CB 1.680 39.638 38.000 -0.071 0.000 1.418 185 I HN 0.854 nan 8.210 nan 0.000 0.485 186 T N 1.045 115.464 114.554 -0.225 0.000 2.962 186 T HA -0.043 4.307 4.350 0.001 0.000 0.270 186 T C 0.688 175.234 174.700 -0.257 0.000 1.088 186 T CA 0.701 62.557 62.100 -0.407 0.000 1.127 186 T CB -0.117 68.338 68.868 -0.690 0.000 0.883 186 T HN 0.636 nan 8.240 nan 0.000 0.493 187 S N -0.141 115.466 115.700 -0.156 0.000 2.552 187 S HA 0.629 5.099 4.470 0.001 0.000 0.272 187 S C -0.946 173.614 174.600 -0.066 0.000 1.150 187 S CA -0.418 57.724 58.200 -0.097 0.000 0.849 187 S CB 1.855 65.001 63.200 -0.089 0.000 1.113 187 S HN 0.925 nan 8.310 nan 0.000 0.458 188 S N 0.388 116.061 115.700 -0.044 0.000 2.638 188 S HA 0.527 4.998 4.470 0.001 0.000 0.274 188 S C -0.346 174.238 174.600 -0.026 0.000 1.157 188 S CA -1.068 57.111 58.200 -0.035 0.000 0.826 188 S CB 0.813 63.993 63.200 -0.033 0.000 1.139 188 S HN 0.772 nan 8.310 nan 0.000 0.474 189 N N -0.130 118.555 118.700 -0.024 0.000 2.398 189 N HA 0.213 4.953 4.740 0.001 0.000 0.188 189 N C -0.219 175.286 175.510 -0.008 0.000 1.122 189 N CA -0.060 52.979 53.050 -0.019 0.000 0.866 189 N CB -0.149 38.326 38.487 -0.021 0.000 0.970 189 N HN 0.397 nan 8.380 nan 0.000 0.462 190 L N 1.750 122.968 121.223 -0.008 0.000 2.490 190 L HA 0.035 4.375 4.340 0.001 0.000 0.274 190 L C 0.305 177.180 176.870 0.009 0.000 1.201 190 L CA -0.298 54.543 54.840 0.001 0.000 0.869 190 L CB 0.318 42.376 42.059 -0.002 0.000 1.123 190 L HN 0.110 nan 8.230 nan 0.000 0.484 191 L N 3.287 124.518 121.223 0.013 0.000 2.416 191 L HA 0.102 4.443 4.340 0.001 0.000 0.272 191 L C 0.435 177.317 176.870 0.020 0.000 1.161 191 L CA 0.568 55.419 54.840 0.019 0.000 0.845 191 L CB 1.177 43.246 42.059 0.017 0.000 1.119 191 L HN 0.746 nan 8.230 nan 0.000 0.464 192 S N 4.955 120.675 115.700 0.033 0.000 2.525 192 S HA 0.533 5.003 4.470 0.001 0.000 0.290 192 S C -1.740 172.862 174.600 0.003 0.000 1.152 192 S CA -1.103 57.110 58.200 0.023 0.000 1.072 192 S CB 1.245 64.477 63.200 0.054 0.000 1.027 192 S HN 0.615 nan 8.310 nan 0.000 0.500 193 P HA -0.077 nan 4.420 nan 0.000 0.222 193 P C 1.003 178.261 177.300 -0.070 0.000 1.147 193 P CA 0.752 63.829 63.100 -0.039 0.000 0.790 193 P CB 0.200 31.874 31.700 -0.043 0.000 0.780 194 R N -0.202 120.210 120.500 -0.148 0.000 2.276 194 R HA 0.238 4.578 4.340 0.001 0.000 0.196 194 R C 0.570 176.818 176.300 -0.087 0.000 0.961 194 R CA 0.787 56.725 56.100 -0.269 0.000 1.024 194 R CB 0.167 30.048 30.300 -0.699 0.000 0.940 194 R HN 0.245 nan 8.270 nan 0.000 0.480 195 G N -1.429 107.428 108.800 0.096 0.000 2.337 195 G HA2 -0.153 3.808 3.960 0.001 0.000 0.310 195 G HA3 -0.153 3.808 3.960 0.001 0.000 0.310 195 G C 0.191 175.229 174.900 0.230 0.000 1.534 195 G CA -0.141 45.105 45.100 0.242 0.000 0.982 195 G HN 0.023 nan 8.290 nan 0.000 0.672 196 S N -0.775 114.995 115.700 0.117 0.000 2.442 196 S HA -0.050 4.420 4.470 0.001 0.000 0.236 196 S C 1.102 175.701 174.600 -0.001 0.000 1.007 196 S CA 1.985 60.216 58.200 0.051 0.000 0.965 196 S CB 0.073 63.286 63.200 0.021 0.000 0.773 196 S HN 0.463 nan 8.310 nan 0.000 0.504 197 D N 0.211 120.581 120.400 -0.050 0.000 2.340 197 D HA 0.182 4.823 4.640 0.001 0.000 0.220 197 D C -0.692 175.313 176.300 -0.491 0.000 1.039 197 D CA 0.251 54.072 54.000 -0.297 0.000 0.866 197 D CB -0.050 40.510 40.800 -0.400 0.000 0.913 197 D HN 0.496 nan 8.370 nan 0.000 0.523 198 Y N 0.127 120.360 120.300 -0.112 0.000 2.361 198 Y HA 0.376 4.926 4.550 0.001 0.000 0.332 198 Y C 0.541 176.407 175.900 -0.057 0.000 1.101 198 Y CA -0.733 57.321 58.100 -0.078 0.000 1.137 198 Y CB 1.509 39.958 38.460 -0.018 0.000 1.207 198 Y HN -0.297 nan 8.280 nan 0.000 0.463 199 L N 4.343 125.622 121.223 0.094 0.000 2.312 199 L HA 0.432 4.772 4.340 0.001 0.000 0.281 199 L C -0.291 176.619 176.870 0.067 0.000 1.070 199 L CA -0.442 54.426 54.840 0.047 0.000 0.805 199 L CB 1.117 43.186 42.059 0.017 0.000 1.174 199 L HN 0.604 nan 8.230 nan 0.000 0.434 200 M N 3.733 123.353 119.600 0.034 0.000 2.205 200 M HA 0.620 5.100 4.480 0.001 0.000 0.344 200 M C -0.782 175.517 176.300 -0.002 0.000 1.085 200 M CA -0.331 54.982 55.300 0.022 0.000 1.001 200 M CB 1.485 34.093 32.600 0.014 0.000 1.626 200 M HN 0.674 nan 8.290 nan 0.000 0.442 201 A N 5.430 128.252 122.820 0.003 0.000 2.354 201 A HA 0.942 5.262 4.320 0.001 0.000 0.321 201 A C -1.631 175.955 177.584 0.004 0.000 1.125 201 A CA -0.753 51.276 52.037 -0.014 0.000 0.799 201 A CB 1.355 20.351 19.000 -0.007 0.000 1.293 201 A HN 0.876 nan 8.150 nan 0.000 0.452 202 L N 0.319 121.542 121.223 -0.000 0.000 2.445 202 L HA 0.759 5.100 4.340 0.001 0.000 0.262 202 L C 0.249 177.136 176.870 0.029 0.000 0.974 202 L CA -0.451 54.396 54.840 0.012 0.000 0.822 202 L CB 2.709 44.766 42.059 -0.003 0.000 1.339 202 L HN 0.911 nan 8.230 nan 0.000 0.409 203 G N -0.017 108.810 108.800 0.046 0.000 2.612 203 G HA2 0.661 4.621 3.960 0.001 0.000 0.298 203 G HA3 0.661 4.621 3.960 0.001 0.000 0.298 203 G C -1.773 173.174 174.900 0.078 0.000 1.336 203 G CA -0.488 44.653 45.100 0.068 0.000 0.953 203 G HN 0.430 nan 8.290 nan 0.000 0.482 204 S N -0.180 115.587 115.700 0.112 0.000 2.546 204 S HA 0.599 5.069 4.470 0.001 0.000 0.272 204 S C -1.286 173.466 174.600 0.253 0.000 1.140 204 S CA -0.601 57.712 58.200 0.187 0.000 0.920 204 S CB 1.915 65.284 63.200 0.283 0.000 1.083 204 S HN 0.703 nan 8.310 nan 0.000 0.476 205 Q N 3.425 123.314 119.800 0.149 0.000 2.290 205 Q HA 0.408 4.748 4.340 0.001 0.000 0.269 205 Q C -0.984 174.971 176.000 -0.075 0.000 1.016 205 Q CA -0.606 55.248 55.803 0.086 0.000 0.754 205 Q CB 1.411 30.194 28.738 0.075 0.000 1.247 205 Q HN 0.743 nan 8.270 nan 0.000 0.451 206 R N 1.854 122.195 120.500 -0.266 0.000 2.404 206 R HA 0.503 4.844 4.340 0.001 0.000 0.291 206 R C -1.147 175.071 176.300 -0.135 0.000 1.025 206 R CA 0.155 56.063 56.100 -0.320 0.000 0.991 206 R CB 1.234 31.169 30.300 -0.608 0.000 1.053 206 R HN 0.533 nan 8.270 nan 0.000 0.479 207 T N 4.553 119.051 114.554 -0.094 0.000 3.031 207 T HA 0.321 4.672 4.350 0.001 0.000 0.305 207 T C -0.777 173.901 174.700 -0.038 0.000 0.985 207 T CA -0.732 61.341 62.100 -0.046 0.000 1.008 207 T CB 1.174 70.028 68.868 -0.023 0.000 1.005 207 T HN 0.482 nan 8.240 nan 0.000 0.444 208 R N 1.937 122.421 120.500 -0.027 0.000 2.234 208 R HA 0.657 4.997 4.340 0.001 0.000 0.324 208 R C 0.352 176.645 176.300 -0.011 0.000 1.054 208 R CA -0.460 55.628 56.100 -0.019 0.000 0.912 208 R CB 1.097 31.389 30.300 -0.014 0.000 1.030 208 R HN 0.723 nan 8.270 nan 0.000 0.455 209 A N 5.030 127.844 122.820 -0.010 0.000 2.313 209 A HA 0.305 4.626 4.320 0.001 0.000 0.261 209 A C -1.491 176.092 177.584 -0.003 0.000 1.090 209 A CA -1.364 50.669 52.037 -0.005 0.000 0.807 209 A CB 0.152 19.149 19.000 -0.006 0.000 1.055 209 A HN 0.470 nan 8.150 nan 0.000 0.492 210 P HA -0.180 nan 4.420 nan 0.000 0.215 210 P C 0.488 177.788 177.300 -0.000 0.000 1.157 210 P CA 1.748 64.848 63.100 0.000 0.000 0.874 210 P CB -0.063 31.638 31.700 0.001 0.000 0.790 211 D N -1.788 118.612 120.400 -0.001 0.000 2.371 211 D HA 0.042 4.682 4.640 0.001 0.000 0.234 211 D C 1.369 177.668 176.300 -0.001 0.000 1.049 211 D CA 0.829 54.828 54.000 -0.001 0.000 0.907 211 D CB -1.118 39.682 40.800 -0.001 0.000 0.891 211 D HN 0.295 nan 8.370 nan 0.000 0.531 212 G N -0.110 108.688 108.800 -0.002 0.000 2.176 212 G HA2 -0.286 3.674 3.960 0.001 0.000 0.253 212 G HA3 -0.286 3.674 3.960 0.001 0.000 0.253 212 G C 0.390 175.287 174.900 -0.005 0.000 0.979 212 G CA 0.392 45.490 45.100 -0.003 0.000 0.641 212 G HN 0.825 nan 8.290 nan 0.000 0.530 213 S N -0.858 114.838 115.700 -0.006 0.000 2.617 213 S HA 0.716 5.186 4.470 0.001 0.000 0.269 213 S C -0.019 174.574 174.600 -0.012 0.000 1.292 213 S CA -0.180 58.016 58.200 -0.007 0.000 1.010 213 S CB 2.597 65.793 63.200 -0.006 0.000 0.944 213 S HN 1.067 nan 8.310 nan 0.000 0.536 214 V N 2.205 122.110 119.914 -0.016 0.000 2.444 214 V HA 0.436 4.557 4.120 0.001 0.000 0.294 214 V C -0.452 175.624 176.094 -0.029 0.000 1.022 214 V CA -0.772 61.513 62.300 -0.027 0.000 0.850 214 V CB 1.468 33.271 31.823 -0.032 0.000 0.992 214 V HN 0.837 nan 8.190 nan 0.000 0.426 215 V N 3.771 123.665 119.914 -0.033 0.000 2.427 215 V HA 0.535 4.656 4.120 0.001 0.000 0.286 215 V C 0.252 176.318 176.094 -0.046 0.000 1.034 215 V CA -0.199 62.084 62.300 -0.029 0.000 0.893 215 V CB 1.939 33.751 31.823 -0.018 0.000 0.982 215 V HN 0.938 nan 8.190 nan 0.000 0.452 216 T N 4.728 119.260 114.554 -0.036 0.000 2.892 216 T HA 0.318 4.669 4.350 0.001 0.000 0.311 216 T C -0.416 174.280 174.700 -0.007 0.000 1.033 216 T CA -0.327 61.748 62.100 -0.043 0.000 0.991 216 T CB 1.070 69.915 68.868 -0.038 0.000 0.981 216 T HN 0.759 nan 8.240 nan 0.000 0.457 217 Q N 3.721 123.523 119.800 0.002 0.000 2.294 217 Q HA 0.397 4.738 4.340 0.001 0.000 0.257 217 Q C -0.517 175.507 176.000 0.040 0.000 0.955 217 Q CA -0.402 55.412 55.803 0.019 0.000 0.936 217 Q CB 0.619 29.369 28.738 0.021 0.000 1.188 217 Q HN 0.490 nan 8.270 nan 0.000 0.420 218 R N 4.372 124.893 120.500 0.036 0.000 2.637 218 R HA 0.654 4.994 4.340 0.001 0.000 0.291 218 R C -0.627 175.691 176.300 0.030 0.000 0.963 218 R CA -0.692 55.435 56.100 0.044 0.000 0.901 218 R CB 1.473 31.798 30.300 0.041 0.000 1.160 218 R HN 0.750 nan 8.270 nan 0.000 0.457 219 I N -1.960 118.630 120.570 0.033 0.000 2.894 219 I HA 0.614 4.784 4.170 0.001 0.000 0.302 219 I C -1.094 175.036 176.117 0.021 0.000 1.188 219 I CA -1.211 60.103 61.300 0.022 0.000 1.014 219 I CB 2.630 40.645 38.000 0.024 0.000 1.242 219 I HN 0.509 nan 8.210 nan 0.000 0.430 220 R N 4.683 125.190 120.500 0.011 0.000 2.670 220 R HA 0.824 5.164 4.340 0.001 0.000 0.289 220 R C -1.715 174.589 176.300 0.008 0.000 0.965 220 R CA -0.809 55.296 56.100 0.008 0.000 0.899 220 R CB 2.219 32.517 30.300 -0.002 0.000 1.173 220 R HN 0.868 nan 8.270 nan 0.000 0.456 221 M N 2.498 122.108 119.600 0.016 0.000 2.386 221 M HA 0.338 4.819 4.480 0.001 0.000 0.293 221 M C -1.371 174.946 176.300 0.029 0.000 1.120 221 M CA -0.519 54.794 55.300 0.023 0.000 0.909 221 M CB 2.888 35.517 32.600 0.048 0.000 1.661 221 M HN 0.501 nan 8.290 nan 0.000 0.452 222 E N 3.498 123.716 120.200 0.030 0.000 2.216 222 E HA 0.571 4.921 4.350 0.001 0.000 0.260 222 E C -1.454 175.251 176.600 0.175 0.000 0.880 222 E CA -0.362 56.081 56.400 0.072 0.000 0.765 222 E CB 2.070 31.747 29.700 -0.038 0.000 1.174 222 E HN 0.545 nan 8.360 nan 0.000 0.417 223 M N 1.829 121.565 119.600 0.227 0.000 2.436 223 M HA 0.293 4.773 4.480 0.001 0.000 0.331 223 M C -0.262 176.199 176.300 0.267 0.000 1.135 223 M CA -0.874 54.574 55.300 0.247 0.000 0.987 223 M CB 1.666 34.358 32.600 0.153 0.000 1.687 223 M HN 0.431 nan 8.290 nan 0.000 0.445 224 H N 3.303 122.449 119.070 0.127 0.000 2.803 224 H HA 0.217 4.774 4.556 0.001 0.000 0.330 224 H C -0.823 174.448 175.328 -0.095 0.000 1.057 224 H CA 0.353 56.270 56.048 -0.218 0.000 1.458 224 H CB 0.773 30.406 29.762 -0.215 0.000 1.470 224 H HN 0.611 nan 8.280 nan 0.000 0.560 225 K N 3.646 123.733 120.400 -0.521 0.000 2.382 225 K HA 0.193 4.514 4.320 0.001 0.000 0.275 225 K C -0.438 176.121 176.600 -0.069 0.000 1.009 225 K CA -0.468 55.681 56.287 -0.230 0.000 0.970 225 K CB 1.103 33.453 32.500 -0.251 0.000 0.934 225 K HN 0.234 nan 8.250 nan 0.000 0.479 226 V N 2.557 122.511 119.914 0.066 0.000 2.398 226 V HA 0.006 4.127 4.120 0.001 0.000 0.286 226 V C 0.171 176.314 176.094 0.082 0.000 1.026 226 V CA -0.590 61.794 62.300 0.140 0.000 0.868 226 V CB 1.442 33.424 31.823 0.266 0.000 0.982 226 V HN 0.778 nan 8.190 nan 0.000 0.443 227 D N 4.438 124.857 120.400 0.032 0.000 2.545 227 D HA 0.468 5.108 4.640 0.001 0.000 0.227 227 D C -0.080 176.165 176.300 -0.093 0.000 1.150 227 D CA 0.450 54.432 54.000 -0.030 0.000 1.046 227 D CB 0.466 41.250 40.800 -0.027 0.000 1.098 227 D HN 0.765 nan 8.370 nan 0.000 0.502 228 A N 1.898 124.620 122.820 -0.164 0.000 2.583 228 A HA 0.357 4.677 4.320 0.001 0.000 0.292 228 A C -1.418 175.893 177.584 -0.454 0.000 1.045 228 A CA -0.629 51.181 52.037 -0.379 0.000 0.672 228 A CB 1.288 19.908 19.000 -0.634 0.000 1.283 228 A HN 0.095 nan 8.150 nan 0.000 0.419 229 V N 1.840 121.476 119.914 -0.463 0.000 2.328 229 V HA 0.509 4.630 4.120 0.001 0.000 0.278 229 V C -0.784 175.074 176.094 -0.394 0.000 1.021 229 V CA 0.053 62.169 62.300 -0.307 0.000 0.838 229 V CB 0.156 31.871 31.823 -0.180 0.000 0.999 229 V HN 0.626 nan 8.190 nan 0.000 0.447 230 F N 3.680 123.597 119.950 -0.055 0.000 2.450 230 F HA 0.708 5.236 4.527 0.001 0.000 0.328 230 F C 0.258 175.993 175.800 -0.107 0.000 1.068 230 F CA -0.760 57.205 58.000 -0.059 0.000 1.007 230 F CB 1.711 40.694 39.000 -0.028 0.000 1.251 230 F HN 0.135 nan 8.300 nan 0.000 0.492 231 V N 0.314 120.272 119.914 0.073 0.000 2.735 231 V HA 0.633 4.753 4.120 0.001 0.000 0.310 231 V C 0.361 176.429 176.094 -0.044 0.000 1.061 231 V CA -0.339 61.875 62.300 -0.144 0.000 0.913 231 V CB 1.206 32.667 31.823 -0.602 0.000 1.005 231 V HN 0.972 nan 8.190 nan 0.000 0.428 232 G N 3.032 111.800 108.800 -0.054 0.000 2.157 232 G HA2 -0.309 3.651 3.960 0.001 0.000 0.248 232 G HA3 -0.309 3.651 3.960 0.001 0.000 0.248 232 G C 0.821 175.758 174.900 0.062 0.000 0.979 232 G CA 1.001 46.114 45.100 0.021 0.000 0.650 232 G HN 0.992 nan 8.290 nan 0.000 0.529 233 T N -1.464 113.123 114.554 0.055 0.000 2.746 233 T HA 0.096 4.446 4.350 0.001 0.000 0.267 233 T C 2.474 177.235 174.700 0.101 0.000 1.039 233 T CA 1.860 63.997 62.100 0.062 0.000 1.142 233 T CB -0.575 68.322 68.868 0.048 0.000 0.866 233 T HN 1.170 nan 8.240 nan 0.000 0.444 234 G N 1.512 110.359 108.800 0.080 0.000 2.421 234 G HA2 -0.129 3.832 3.960 0.001 0.000 0.217 234 G HA3 -0.129 3.832 3.960 0.001 0.000 0.217 234 G C 1.303 176.298 174.900 0.158 0.000 1.143 234 G CA 0.706 45.864 45.100 0.096 0.000 0.784 234 G HN 0.444 nan 8.290 nan 0.000 0.541 235 D N 0.413 120.890 120.400 0.128 0.000 2.097 235 D HA -0.087 4.554 4.640 0.001 0.000 0.197 235 D C 2.405 178.784 176.300 0.132 0.000 0.984 235 D CA 0.576 54.653 54.000 0.129 0.000 0.826 235 D CB -0.326 40.541 40.800 0.112 0.000 0.973 235 D HN 0.245 nan 8.370 nan 0.000 0.460 236 L N 0.318 121.620 121.223 0.132 0.000 2.083 236 L HA -0.106 4.234 4.340 0.001 0.000 0.209 236 L C 2.077 179.019 176.870 0.120 0.000 1.083 236 L CA 1.289 56.195 54.840 0.110 0.000 0.752 236 L CB -0.768 41.348 42.059 0.095 0.000 0.899 236 L HN -0.085 nan 8.230 nan 0.000 0.433 237 F N 0.322 120.291 119.950 0.033 0.000 2.051 237 F HA -0.169 4.359 4.527 0.000 0.000 0.296 237 F C 2.391 178.213 175.800 0.036 0.000 1.122 237 F CA 1.913 59.937 58.000 0.040 0.000 1.201 237 F CB -0.644 38.377 39.000 0.034 0.000 0.978 237 F HN 0.136 nan 8.300 nan 0.000 0.472 238 A N 0.313 123.300 122.820 0.278 0.000 1.940 238 A HA -0.157 4.164 4.320 0.001 0.000 0.219 238 A C 2.340 179.917 177.584 -0.012 0.000 1.176 238 A CA 1.977 54.103 52.037 0.149 0.000 0.631 238 A CB -1.590 17.504 19.000 0.157 0.000 0.814 238 A HN 0.546 nan 8.150 nan 0.000 0.446 239 A N -0.672 122.131 122.820 -0.029 0.000 1.898 239 A HA -0.064 4.256 4.320 0.001 0.000 0.216 239 A C 2.249 179.696 177.584 -0.228 0.000 1.181 239 A CA 1.735 53.700 52.037 -0.120 0.000 0.620 239 A CB -0.472 18.487 19.000 -0.069 0.000 0.819 239 A HN 0.532 nan 8.150 nan 0.000 0.442 240 M N -1.296 118.194 119.600 -0.183 0.000 2.288 240 M HA -0.002 4.478 4.480 0.001 0.000 0.266 240 M C 2.111 178.308 176.300 -0.173 0.000 1.072 240 M CA 0.849 56.031 55.300 -0.198 0.000 1.132 240 M CB -0.307 32.272 32.600 -0.034 0.000 1.386 240 M HN 0.428 nan 8.290 nan 0.000 0.432 241 L N 0.971 122.066 121.223 -0.214 0.000 2.083 241 L HA -0.148 4.193 4.340 0.001 0.000 0.209 241 L C 2.134 178.960 176.870 -0.074 0.000 1.083 241 L CA 1.567 56.324 54.840 -0.138 0.000 0.752 241 L CB -0.612 41.329 42.059 -0.196 0.000 0.899 241 L HN 0.267 nan 8.230 nan 0.000 0.433 242 L N -0.955 120.164 121.223 -0.174 0.000 2.017 242 L HA -0.186 4.154 4.340 0.001 0.000 0.208 242 L C 2.474 179.103 176.870 -0.402 0.000 1.073 242 L CA 1.649 56.339 54.840 -0.250 0.000 0.745 242 L CB -0.467 41.363 42.059 -0.382 0.000 0.894 242 L HN 0.336 nan 8.230 nan 0.000 0.432 243 A N -0.445 122.010 122.820 -0.607 0.000 1.877 243 A HA -0.255 4.065 4.320 0.001 0.000 0.216 243 A C 1.867 179.286 177.584 -0.275 0.000 1.186 243 A CA 1.831 53.468 52.037 -0.667 0.000 0.620 243 A CB -1.283 17.192 19.000 -0.875 0.000 0.822 243 A HN 0.699 nan 8.150 nan 0.000 0.443 244 W N 0.515 121.820 121.300 0.008 0.000 2.436 244 W HA -0.101 4.560 4.660 0.001 0.000 0.284 244 W C 2.776 179.366 176.519 0.119 0.000 1.225 244 W CA 1.450 58.845 57.345 0.084 0.000 1.271 244 W CB -0.425 29.079 29.460 0.074 0.000 1.114 244 W HN 0.495 nan 8.180 nan 0.000 0.559 245 T N -3.080 111.644 114.554 0.284 0.000 2.867 245 T HA -0.288 4.062 4.350 0.001 0.000 0.268 245 T C 1.455 176.304 174.700 0.248 0.000 1.057 245 T CA 1.668 63.919 62.100 0.252 0.000 1.136 245 T CB -0.714 68.278 68.868 0.205 0.000 0.874 245 T HN 0.220 nan 8.240 nan 0.000 0.466 246 H N 1.810 120.977 119.070 0.161 0.000 2.321 246 H HA 0.091 4.647 4.556 0.001 0.000 0.300 246 H C 2.208 177.602 175.328 0.110 0.000 1.087 246 H CA 1.683 57.853 56.048 0.204 0.000 1.319 246 H CB -0.146 29.771 29.762 0.259 0.000 1.379 246 H HN 0.305 nan 8.280 nan 0.000 0.501 247 K N -0.779 119.582 120.400 -0.064 0.000 2.155 247 K HA -0.060 4.261 4.320 0.001 0.000 0.203 247 K C 0.003 176.344 176.600 -0.431 0.000 1.052 247 K CA 0.827 56.930 56.287 -0.307 0.000 0.948 247 K CB 0.195 32.535 32.500 -0.267 0.000 0.728 247 K HN 0.503 nan 8.250 nan 0.000 0.448 248 H N 0.323 119.465 119.070 0.121 0.000 2.317 248 H HA 0.146 4.703 4.556 0.001 0.000 0.231 248 H C -1.958 173.419 175.328 0.082 0.000 1.442 248 H CA -1.997 54.104 56.048 0.089 0.000 1.336 248 H CB 0.815 30.640 29.762 0.104 0.000 1.533 248 H HN 0.073 nan 8.280 nan 0.000 0.522 249 P HA -0.161 nan 4.420 nan 0.000 0.216 249 P C 0.597 177.959 177.300 0.103 0.000 1.153 249 P CA 1.207 64.369 63.100 0.103 0.000 0.858 249 P CB 0.598 32.331 31.700 0.054 0.000 0.789 250 N N -0.658 118.098 118.700 0.093 0.000 2.321 250 N HA 0.052 4.793 4.740 0.001 0.000 0.242 250 N C 0.013 175.566 175.510 0.071 0.000 1.141 250 N CA 0.047 53.140 53.050 0.071 0.000 0.864 250 N CB -0.078 38.439 38.487 0.050 0.000 1.100 250 N HN 0.099 nan 8.380 nan 0.000 0.510 251 N N 1.472 120.231 118.700 0.098 0.000 2.727 251 N HA 0.108 4.848 4.740 0.001 0.000 0.252 251 N C 0.594 176.146 175.510 0.070 0.000 1.283 251 N CA -0.309 52.780 53.050 0.065 0.000 0.782 251 N CB 0.849 39.360 38.487 0.039 0.000 1.199 251 N HN -0.013 nan 8.380 nan 0.000 0.520 252 L N 3.135 124.397 121.223 0.065 0.000 2.131 252 L HA -0.021 4.320 4.340 0.001 0.000 0.210 252 L C 2.258 179.152 176.870 0.040 0.000 1.092 252 L CA 1.843 56.727 54.840 0.073 0.000 0.759 252 L CB -0.234 41.870 42.059 0.076 0.000 0.903 252 L HN 0.468 nan 8.230 nan 0.000 0.435 253 K N -0.927 119.478 120.400 0.009 0.000 2.001 253 K HA -0.195 4.126 4.320 0.001 0.000 0.214 253 K C 1.852 178.413 176.600 -0.065 0.000 1.050 253 K CA 2.465 58.739 56.287 -0.022 0.000 0.934 253 K CB -0.305 32.174 32.500 -0.035 0.000 0.718 253 K HN 0.265 nan 8.250 nan 0.000 0.443 254 V N 1.190 121.030 119.914 -0.123 0.000 2.427 254 V HA -0.209 3.911 4.120 0.001 0.000 0.248 254 V C 2.457 178.430 176.094 -0.201 0.000 1.051 254 V CA 1.841 63.995 62.300 -0.243 0.000 1.048 254 V CB -0.705 30.832 31.823 -0.477 0.000 0.666 254 V HN 0.531 nan 8.190 nan 0.000 0.456 255 A N -1.023 121.774 122.820 -0.038 0.000 1.902 255 A HA -0.252 4.069 4.320 0.001 0.000 0.217 255 A C 2.350 179.944 177.584 0.017 0.000 1.181 255 A CA 2.232 54.337 52.037 0.113 0.000 0.623 255 A CB -1.057 18.069 19.000 0.211 0.000 0.818 255 A HN 0.579 nan 8.150 nan 0.000 0.443 256 C N -0.734 118.569 119.300 0.004 0.000 2.457 256 C HA -0.032 4.428 4.460 0.001 0.000 0.278 256 C C 2.654 177.621 174.990 -0.039 0.000 1.309 256 C CA 0.980 60.004 59.018 0.011 0.000 1.735 256 C CB -1.164 26.616 27.740 0.067 0.000 1.992 256 C HN 0.670 nan 8.230 nan 0.000 0.493 257 E N 0.838 120.987 120.200 -0.085 0.000 2.051 257 E HA -0.206 4.144 4.350 0.001 0.000 0.192 257 E C 2.160 178.649 176.600 -0.185 0.000 0.991 257 E CA 1.102 57.433 56.400 -0.116 0.000 0.799 257 E CB -0.162 29.458 29.700 -0.133 0.000 0.748 257 E HN 0.621 nan 8.360 nan 0.000 0.449 258 K N 0.146 120.351 120.400 -0.324 0.000 2.097 258 K HA -0.071 4.249 4.320 0.001 0.000 0.205 258 K C 2.276 178.645 176.600 -0.385 0.000 1.050 258 K CA 1.370 57.328 56.287 -0.548 0.000 0.938 258 K CB -0.094 31.678 32.500 -1.214 0.000 0.718 258 K HN 0.054 nan 8.250 nan 0.000 0.442 259 T N 1.017 115.432 114.554 -0.233 0.000 2.737 259 T HA -0.088 4.263 4.350 0.001 0.000 0.265 259 T C 2.011 176.685 174.700 -0.043 0.000 1.038 259 T CA 0.970 63.024 62.100 -0.076 0.000 1.144 259 T CB -0.124 68.612 68.868 -0.220 0.000 0.866 259 T HN -0.064 nan 8.240 nan 0.000 0.434 260 V N 1.439 121.353 119.914 -0.000 0.000 2.515 260 V HA -0.139 3.981 4.120 0.001 0.000 0.250 260 V C 2.665 178.777 176.094 0.029 0.000 1.058 260 V CA 1.583 63.940 62.300 0.095 0.000 1.064 260 V CB -0.581 31.313 31.823 0.118 0.000 0.675 260 V HN 0.436 nan 8.190 nan 0.000 0.461 261 S N 0.225 115.900 115.700 -0.042 0.000 2.368 261 S HA -0.156 4.314 4.470 0.001 0.000 0.225 261 S C 2.233 176.804 174.600 -0.049 0.000 1.030 261 S CA 1.370 59.507 58.200 -0.106 0.000 0.999 261 S CB -0.446 62.704 63.200 -0.084 0.000 0.844 261 S HN 0.662 nan 8.310 nan 0.000 0.459 262 A N 1.792 124.662 122.820 0.083 0.000 1.940 262 A HA -0.097 4.223 4.320 0.001 0.000 0.219 262 A C 2.123 179.782 177.584 0.125 0.000 1.176 262 A CA 1.381 53.530 52.037 0.186 0.000 0.631 262 A CB -0.535 18.581 19.000 0.192 0.000 0.814 262 A HN 0.347 nan 8.150 nan 0.000 0.446 263 M N -1.000 118.651 119.600 0.085 0.000 2.086 263 M HA -0.138 4.343 4.480 0.001 0.000 0.261 263 M C 2.158 178.463 176.300 0.009 0.000 1.067 263 M CA 1.834 57.171 55.300 0.061 0.000 1.116 263 M CB -1.553 31.120 32.600 0.121 0.000 1.348 263 M HN 0.717 nan 8.290 nan 0.000 0.407 264 H N -0.248 118.760 119.070 -0.103 0.000 2.352 264 H HA -0.192 4.364 4.556 0.001 0.000 0.299 264 H C 1.922 177.165 175.328 -0.142 0.000 1.097 264 H CA 1.885 57.838 56.048 -0.158 0.000 1.311 264 H CB -0.079 29.535 29.762 -0.247 0.000 1.377 264 H HN 0.409 nan 8.280 nan 0.000 0.504 265 H N -0.253 118.890 119.070 0.120 0.000 2.357 265 H HA -0.072 4.484 4.556 0.001 0.000 0.301 265 H C 2.778 178.086 175.328 -0.034 0.000 1.082 265 H CA 1.276 57.359 56.048 0.058 0.000 1.342 265 H CB -0.344 29.473 29.762 0.091 0.000 1.389 265 H HN 0.205 nan 8.280 nan 0.000 0.511 266 V N 1.386 121.346 119.914 0.077 0.000 2.343 266 V HA -0.212 3.909 4.120 0.001 0.000 0.247 266 V C 2.819 178.844 176.094 -0.115 0.000 1.051 266 V CA 1.294 63.586 62.300 -0.013 0.000 1.036 266 V CB -0.616 31.192 31.823 -0.026 0.000 0.654 266 V HN 0.237 nan 8.190 nan 0.000 0.451 267 L N -0.721 120.373 121.223 -0.215 0.000 2.093 267 L HA -0.150 4.191 4.340 0.001 0.000 0.208 267 L C 2.749 179.508 176.870 -0.186 0.000 1.085 267 L CA 1.149 55.772 54.840 -0.361 0.000 0.755 267 L CB -0.640 41.134 42.059 -0.476 0.000 0.904 267 L HN 0.306 nan 8.230 nan 0.000 0.435 268 Q N 0.024 119.708 119.800 -0.193 0.000 2.124 268 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 268 Q C 2.257 178.238 176.000 -0.032 0.000 0.977 268 Q CA 1.422 57.147 55.803 -0.131 0.000 0.850 268 Q CB -0.247 28.379 28.738 -0.187 0.000 0.901 268 Q HN 0.439 nan 8.270 nan 0.000 0.429 269 R N -0.223 120.266 120.500 -0.018 0.000 2.115 269 R HA -0.059 4.282 4.340 0.001 0.000 0.226 269 R C 1.891 178.205 176.300 0.023 0.000 1.100 269 R CA 1.481 57.587 56.100 0.011 0.000 0.980 269 R CB 0.120 30.430 30.300 0.015 0.000 0.875 269 R HN 0.126 nan 8.270 nan 0.000 0.445 270 T N 1.017 115.583 114.554 0.019 0.000 2.770 270 T HA -0.084 4.267 4.350 0.001 0.000 0.263 270 T C 1.582 176.377 174.700 0.160 0.000 1.039 270 T CA 1.044 63.196 62.100 0.087 0.000 1.142 270 T CB -0.117 68.796 68.868 0.075 0.000 0.868 270 T HN 0.139 nan 8.240 nan 0.000 0.435 271 I N 1.022 121.703 120.570 0.186 0.000 2.394 271 I HA 0.008 4.179 4.170 0.001 0.000 0.251 271 I C 2.088 178.255 176.117 0.083 0.000 1.136 271 I CA 1.308 62.712 61.300 0.174 0.000 1.425 271 I CB -0.243 37.874 38.000 0.195 0.000 1.079 271 I HN 0.044 nan 8.210 nan 0.000 0.425 272 K N -0.717 119.719 120.400 0.060 0.000 2.025 272 K HA -0.157 4.163 4.320 0.001 0.000 0.207 272 K C 2.245 178.868 176.600 0.038 0.000 1.049 272 K CA 1.849 58.159 56.287 0.039 0.000 0.933 272 K CB -0.328 32.189 32.500 0.029 0.000 0.714 272 K HN 0.384 nan 8.250 nan 0.000 0.438 273 C N 0.156 119.483 119.300 0.045 0.000 2.435 273 C HA 0.004 4.464 4.460 0.001 0.000 0.279 273 C C 2.734 177.750 174.990 0.043 0.000 1.321 273 C CA 0.625 59.668 59.018 0.042 0.000 1.752 273 C CB -0.728 27.039 27.740 0.045 0.000 1.959 273 C HN 0.537 nan 8.230 nan 0.000 0.500 274 A N 0.645 123.497 122.820 0.053 0.000 1.897 274 A HA -0.153 4.167 4.320 0.001 0.000 0.215 274 A C 2.164 179.759 177.584 0.018 0.000 1.181 274 A CA 1.375 53.435 52.037 0.039 0.000 0.620 274 A CB -0.380 18.647 19.000 0.045 0.000 0.821 274 A HN 0.664 nan 8.150 nan 0.000 0.443 275 K N -0.257 120.154 120.400 0.018 0.000 2.097 275 K HA 0.012 4.332 4.320 0.001 0.000 0.205 275 K C 2.234 178.840 176.600 0.009 0.000 1.050 275 K CA 0.975 57.266 56.287 0.007 0.000 0.938 275 K CB -0.258 32.247 32.500 0.009 0.000 0.718 275 K HN 0.426 nan 8.250 nan 0.000 0.442 276 A N 1.603 124.432 122.820 0.015 0.000 1.930 276 A HA -0.124 4.196 4.320 0.001 0.000 0.217 276 A C 1.849 179.441 177.584 0.013 0.000 1.175 276 A CA 1.295 53.340 52.037 0.014 0.000 0.627 276 A CB -0.083 18.927 19.000 0.017 0.000 0.815 276 A HN 0.037 nan 8.150 nan 0.000 0.443 277 K N 0.379 120.788 120.400 0.016 0.000 2.365 277 K HA -0.006 4.315 4.320 0.001 0.000 0.197 277 K C 1.701 178.307 176.600 0.009 0.000 1.042 277 K CA 1.232 57.529 56.287 0.015 0.000 0.987 277 K CB -0.039 32.475 32.500 0.022 0.000 0.779 277 K HN 0.642 nan 8.250 nan 0.000 0.484 278 S N -0.788 114.915 115.700 0.004 0.000 2.540 278 S HA 0.272 4.743 4.470 0.001 0.000 0.218 278 S C 0.802 175.400 174.600 -0.003 0.000 0.977 278 S CA 0.101 58.299 58.200 -0.003 0.000 0.918 278 S CB 0.326 63.520 63.200 -0.011 0.000 0.806 278 S HN 0.328 nan 8.310 nan 0.000 0.496 279 G N 2.094 110.894 108.800 -0.000 0.000 2.781 279 G HA2 -0.141 3.819 3.960 0.001 0.000 0.683 279 G HA3 -0.141 3.819 3.960 0.001 0.000 0.683 279 G C -0.602 174.296 174.900 -0.003 0.000 1.390 279 G CA -0.398 44.701 45.100 -0.001 0.000 0.850 279 G HN 0.835 nan 8.290 nan 0.000 0.557 280 E N 0.474 120.673 120.200 -0.002 0.000 2.354 280 E HA 0.507 4.857 4.350 0.001 0.000 0.269 280 E C 1.434 178.030 176.600 -0.006 0.000 1.036 280 E CA 0.343 56.741 56.400 -0.003 0.000 0.876 280 E CB 0.878 30.577 29.700 -0.002 0.000 1.009 280 E HN 2.480 nan 8.360 nan 0.000 0.416 281 G N 2.529 111.324 108.800 -0.008 0.000 2.640 281 G HA2 -0.333 3.628 3.960 0.001 0.000 0.226 281 G HA3 -0.333 3.628 3.960 0.001 0.000 0.226 281 G C 0.307 175.198 174.900 -0.015 0.000 1.222 281 G CA 0.064 45.158 45.100 -0.011 0.000 0.729 281 G HN 0.659 nan 8.290 nan 0.000 0.516 282 V N 2.164 122.070 119.914 -0.014 0.000 2.673 282 V HA 0.413 4.534 4.120 0.001 0.000 0.303 282 V C 0.852 176.931 176.094 -0.026 0.000 1.046 282 V CA 0.157 62.446 62.300 -0.019 0.000 1.126 282 V CB 1.362 33.176 31.823 -0.016 0.000 0.934 282 V HN 0.381 nan 8.190 nan 0.000 0.487 283 K N 5.562 125.942 120.400 -0.034 0.000 2.276 283 K HA 0.386 4.706 4.320 0.001 0.000 0.283 283 K C -2.372 174.196 176.600 -0.053 0.000 1.044 283 K CA -2.184 54.075 56.287 -0.047 0.000 0.944 283 K CB 0.522 32.989 32.500 -0.055 0.000 1.012 283 K HN 0.404 nan 8.250 nan 0.000 0.472 284 P HA 0.007 nan 4.420 nan 0.000 0.265 284 P C -0.661 176.587 177.300 -0.086 0.000 1.193 284 P CA -0.095 62.967 63.100 -0.064 0.000 0.765 284 P CB 0.650 32.310 31.700 -0.067 0.000 0.823 285 S N 3.203 118.855 115.700 -0.080 0.000 2.672 285 S HA 0.378 4.848 4.470 0.001 0.000 0.276 285 S C -1.785 172.721 174.600 -0.158 0.000 1.207 285 S CA -1.292 56.841 58.200 -0.111 0.000 1.002 285 S CB 0.755 63.900 63.200 -0.091 0.000 0.998 285 S HN 0.179 nan 8.310 nan 0.000 0.542 286 P HA -0.120 nan 4.420 nan 0.000 0.217 286 P C 1.476 178.535 177.300 -0.402 0.000 1.151 286 P CA 2.057 64.956 63.100 -0.335 0.000 0.849 286 P CB -0.200 31.193 31.700 -0.512 0.000 0.787 287 A N -0.611 121.954 122.820 -0.424 0.000 1.930 287 A HA -0.229 4.091 4.320 0.001 0.000 0.217 287 A C 2.108 179.702 177.584 0.017 0.000 1.175 287 A CA 1.491 53.458 52.037 -0.118 0.000 0.627 287 A CB -1.118 17.919 19.000 0.063 0.000 0.815 287 A HN 0.234 nan 8.150 nan 0.000 0.443 288 Q N -0.785 119.004 119.800 -0.017 0.000 2.389 288 Q HA 0.212 4.552 4.340 0.001 0.000 0.204 288 Q C 1.211 177.240 176.000 0.049 0.000 0.944 288 Q CA 0.418 56.235 55.803 0.023 0.000 0.908 288 Q CB -0.008 28.731 28.738 0.002 0.000 1.002 288 Q HN 0.612 nan 8.270 nan 0.000 0.493 289 L N 0.788 122.031 121.223 0.033 0.000 2.611 289 L HA 0.089 4.429 4.340 0.001 0.000 0.229 289 L C 0.193 177.194 176.870 0.218 0.000 1.137 289 L CA -0.217 54.679 54.840 0.093 0.000 0.901 289 L CB 0.229 42.258 42.059 -0.050 0.000 1.098 289 L HN 0.081 nan 8.230 nan 0.000 0.456 290 E N 1.713 122.041 120.200 0.213 0.000 2.465 290 E HA 0.052 4.403 4.350 0.001 0.000 0.260 290 E C 0.078 176.843 176.600 0.275 0.000 0.980 290 E CA 0.121 56.699 56.400 0.296 0.000 0.927 290 E CB 0.840 30.725 29.700 0.309 0.000 0.934 290 E HN 0.227 nan 8.360 nan 0.000 0.459 291 L N 3.555 124.940 121.223 0.269 0.000 2.593 291 L HA -0.108 4.232 4.340 0.001 0.000 0.287 291 L C 1.288 178.145 176.870 -0.022 0.000 1.243 291 L CA 0.432 55.327 54.840 0.091 0.000 0.890 291 L CB 0.097 42.164 42.059 0.013 0.000 1.134 291 L HN 0.137 nan 8.230 nan 0.000 0.502 292 R N 3.649 124.120 120.500 -0.049 0.000 4.138 292 R HA 0.049 4.390 4.340 0.001 0.000 0.206 292 R C 0.743 176.941 176.300 -0.170 0.000 1.667 292 R CA -0.284 55.771 56.100 -0.075 0.000 1.481 292 R CB -0.057 30.235 30.300 -0.013 0.000 1.388 292 R HN 0.661 nan 8.270 nan 0.000 0.776 293 M N 0.778 120.136 119.600 -0.404 0.000 2.084 293 M HA -0.174 4.306 4.480 0.001 0.000 0.259 293 M C 1.751 177.900 176.300 -0.251 0.000 1.072 293 M CA 1.952 56.996 55.300 -0.427 0.000 1.107 293 M CB -0.411 31.587 32.600 -1.003 0.000 1.299 293 M HN 0.156 nan 8.290 nan 0.000 0.413 294 V N 0.164 119.842 119.914 -0.394 0.000 2.380 294 V HA -0.306 3.814 4.120 0.001 0.000 0.251 294 V C 2.111 178.163 176.094 -0.070 0.000 1.063 294 V CA 2.058 64.160 62.300 -0.330 0.000 1.055 294 V CB -0.891 30.756 31.823 -0.293 0.000 0.657 294 V HN 0.586 nan 8.190 nan 0.000 0.455 295 Q N -0.745 119.025 119.800 -0.050 0.000 2.482 295 Q HA 0.041 4.381 4.340 0.001 0.000 0.209 295 Q C 1.887 177.903 176.000 0.027 0.000 0.961 295 Q CA 0.671 56.475 55.803 0.000 0.000 0.945 295 Q CB 0.055 28.791 28.738 -0.003 0.000 1.012 295 Q HN 0.494 nan 8.270 nan 0.000 0.515 296 S N -0.255 115.471 115.700 0.042 0.000 2.557 296 S HA 0.089 4.560 4.470 0.001 0.000 0.223 296 S C 1.267 175.935 174.600 0.114 0.000 0.969 296 S CA -0.336 57.904 58.200 0.065 0.000 0.927 296 S CB 0.199 63.430 63.200 0.052 0.000 0.806 296 S HN 0.309 nan 8.310 nan 0.000 0.489 297 K N 2.247 122.752 120.400 0.174 0.000 2.032 297 K HA -0.263 4.057 4.320 0.001 0.000 0.218 297 K C 1.712 178.368 176.600 0.094 0.000 1.054 297 K CA 1.660 58.065 56.287 0.197 0.000 0.941 297 K CB -0.094 32.550 32.500 0.241 0.000 0.720 297 K HN -0.037 nan 8.250 nan 0.000 0.449 298 K N 0.910 121.352 120.400 0.069 0.000 2.097 298 K HA -0.105 4.215 4.320 0.001 0.000 0.206 298 K C 1.696 178.315 176.600 0.033 0.000 1.049 298 K CA 1.746 58.058 56.287 0.041 0.000 0.933 298 K CB -0.225 32.288 32.500 0.021 0.000 0.717 298 K HN 0.303 nan 8.250 nan 0.000 0.442 299 D N -0.189 120.226 120.400 0.024 0.000 2.178 299 D HA -0.062 4.579 4.640 0.001 0.000 0.202 299 D C 1.738 178.102 176.300 0.106 0.000 0.974 299 D CA 0.855 54.860 54.000 0.010 0.000 0.841 299 D CB 0.053 40.853 40.800 0.001 0.000 0.953 299 D HN 0.204 nan 8.370 nan 0.000 0.478 300 I N 0.771 121.412 120.570 0.117 0.000 2.406 300 I HA -0.150 4.021 4.170 0.001 0.000 0.249 300 I C 2.131 178.360 176.117 0.186 0.000 1.122 300 I CA 0.779 62.168 61.300 0.149 0.000 1.431 300 I CB -0.012 38.038 38.000 0.083 0.000 1.087 300 I HN -0.070 nan 8.210 nan 0.000 0.424 301 E N -0.197 120.077 120.200 0.123 0.000 2.047 301 E HA -0.110 4.240 4.350 0.001 0.000 0.191 301 E C 0.917 177.669 176.600 0.254 0.000 0.987 301 E CA 0.969 57.450 56.400 0.135 0.000 0.799 301 E CB 0.093 29.831 29.700 0.063 0.000 0.752 301 E HN 0.116 nan 8.360 nan 0.000 0.449 302 S N 1.133 116.939 115.700 0.177 0.000 2.312 302 S HA 0.209 4.680 4.470 0.001 0.000 0.173 302 S C -2.706 171.933 174.600 0.066 0.000 1.488 302 S CA -1.517 56.770 58.200 0.144 0.000 1.239 302 S CB 0.716 63.970 63.200 0.090 0.000 1.215 302 S HN -0.056 nan 8.310 nan 0.000 0.438 303 P HA 0.308 nan 4.420 nan 0.000 0.279 303 P C -0.556 176.767 177.300 0.038 0.000 1.239 303 P CA -0.295 62.847 63.100 0.070 0.000 0.789 303 P CB 0.691 32.486 31.700 0.159 0.000 0.933 304 E N 2.183 122.428 120.200 0.076 0.000 2.316 304 E HA 0.197 4.547 4.350 0.001 0.000 0.275 304 E C 0.373 177.065 176.600 0.153 0.000 1.029 304 E CA -0.530 55.924 56.400 0.089 0.000 0.871 304 E CB 0.540 30.279 29.700 0.066 0.000 1.022 304 E HN 0.339 nan 8.360 nan 0.000 0.418 305 I N 3.402 123.982 120.570 0.017 0.000 2.556 305 I HA -0.062 4.108 4.170 0.001 0.000 0.284 305 I C 1.341 177.429 176.117 -0.049 0.000 1.114 305 I CA 0.240 61.516 61.300 -0.041 0.000 1.418 305 I CB 0.306 38.259 38.000 -0.079 0.000 1.394 305 I HN 0.299 nan 8.210 nan 0.000 0.552 306 V N 4.322 124.166 119.914 -0.117 0.000 3.372 306 V HA 0.380 4.501 4.120 0.001 0.000 0.304 306 V C -0.073 175.916 176.094 -0.174 0.000 1.530 306 V CA -0.158 62.035 62.300 -0.179 0.000 1.080 306 V CB 0.463 32.066 31.823 -0.368 0.000 0.929 306 V HN 0.368 nan 8.190 nan 0.000 0.455 307 V N 0.787 120.627 119.914 -0.124 0.000 2.733 307 V HA 0.628 4.748 4.120 0.001 0.000 0.306 307 V C -1.079 174.975 176.094 -0.066 0.000 1.084 307 V CA -0.340 61.911 62.300 -0.082 0.000 0.905 307 V CB 2.055 33.844 31.823 -0.057 0.000 1.010 307 V HN 0.372 nan 8.190 nan 0.000 0.424 308 Q N 2.343 122.111 119.800 -0.054 0.000 2.293 308 Q HA 0.782 5.122 4.340 0.001 0.000 0.261 308 Q C -0.154 175.822 176.000 -0.040 0.000 0.960 308 Q CA -0.087 55.685 55.803 -0.051 0.000 0.882 308 Q CB 1.890 30.597 28.738 -0.051 0.000 1.275 308 Q HN 1.026 nan 8.270 nan 0.000 0.445 309 A N 2.529 125.328 122.820 -0.036 0.000 2.331 309 A HA 0.578 4.899 4.320 0.001 0.000 0.283 309 A C -0.407 177.163 177.584 -0.024 0.000 1.142 309 A CA -0.342 51.683 52.037 -0.021 0.000 0.812 309 A CB 0.496 19.488 19.000 -0.015 0.000 1.074 309 A HN 0.679 nan 8.150 nan 0.000 0.497 310 T N 2.447 116.989 114.554 -0.019 0.000 2.767 310 T HA 0.406 4.757 4.350 0.001 0.000 0.288 310 T C 0.076 174.769 174.700 -0.011 0.000 0.963 310 T CA -0.243 61.845 62.100 -0.020 0.000 1.019 310 T CB 0.785 69.639 68.868 -0.024 0.000 0.923 310 T HN 0.406 nan 8.240 nan 0.000 0.468 311 V N 5.563 125.470 119.914 -0.011 0.000 2.488 311 V HA 0.217 4.337 4.120 0.001 0.000 0.277 311 V C 0.190 176.282 176.094 -0.003 0.000 1.046 311 V CA -0.630 61.667 62.300 -0.005 0.000 0.986 311 V CB 0.380 32.199 31.823 -0.007 0.000 0.989 311 V HN 0.581 nan 8.190 nan 0.000 0.475 312 L N 0.000 121.225 121.223 0.003 0.000 2.949 312 L HA 0.000 4.340 4.340 0.001 0.000 0.249 312 L CA 0.000 54.842 54.840 0.004 0.000 0.813 312 L CB 0.000 42.064 42.059 0.008 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502