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 1yxm_1_D DATA FIRST_RESID 8 DATA SEQUENCE RSYLAPGLLQ GQVAIVTGGA TGIGKAIVKE LLELGSNVVI ASRKLERLKS DATA SEQUENCE AADELQANLX XXXXARVIPI QCNIRNEEEV NNLVKSTLDT FGKINFLVNN DATA SEQUENCE GGGQFLSPAE HISSKGWHAV LETNLTGTFY MCKAVYSSWM KEHGGSIVNI DATA SEQUENCE IVPTKAGFPL AVHSGAARAG VYNLTKSLAL EWACSGIRIN CVAPGVIYSQ DATA SEQUENCE TAVENYGSWG QSFFEGSFQK IPAKRIGVPE EVSSVVCFLL SPAASFITGQ DATA SEQUENCE SVDVDGGRSL YTHSYEVPDH DNWPKGAGDL SVVKKMKETF KEKAKL 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.166 176.300 -0.223 0.000 0.893 8 R CA 0.000 56.018 56.100 -0.137 0.000 0.921 8 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 9 S N -0.518 115.099 115.700 -0.139 0.000 2.558 9 S HA 0.184 4.654 4.470 -0.001 0.000 0.287 9 S C 0.505 175.031 174.600 -0.122 0.000 1.321 9 S CA 0.462 58.590 58.200 -0.119 0.000 1.048 9 S CB -0.012 63.175 63.200 -0.022 0.000 0.844 9 S HN 0.621 nan 8.310 nan 0.000 0.512 10 Y N 2.617 122.933 120.300 0.027 0.000 2.529 10 Y HA 0.267 4.816 4.550 -0.001 0.000 0.290 10 Y C 0.696 176.622 175.900 0.043 0.000 1.177 10 Y CA -0.333 57.784 58.100 0.028 0.000 1.305 10 Y CB 0.140 38.612 38.460 0.020 0.000 1.047 10 Y HN 0.366 nan 8.280 nan 0.000 0.522 11 L N -0.323 121.003 121.223 0.172 0.000 2.416 11 L HA 0.549 4.888 4.340 -0.001 0.000 0.262 11 L C 0.547 177.470 176.870 0.088 0.000 1.093 11 L CA -1.313 53.609 54.840 0.137 0.000 0.801 11 L CB 0.596 42.727 42.059 0.119 0.000 1.191 11 L HN -0.071 nan 8.230 nan 0.000 0.459 12 A N 1.732 124.597 122.820 0.075 0.000 2.511 12 A HA 0.328 4.647 4.320 -0.001 0.000 0.242 12 A C -2.230 175.376 177.584 0.038 0.000 1.069 12 A CA -0.842 51.227 52.037 0.053 0.000 0.763 12 A CB -0.792 18.236 19.000 0.047 0.000 1.001 12 A HN 0.415 nan 8.150 nan 0.000 0.498 13 P HA 0.217 nan 4.420 nan 0.000 0.264 13 P C 1.046 178.359 177.300 0.022 0.000 1.183 13 P CA 1.772 64.885 63.100 0.021 0.000 0.763 13 P CB 0.494 32.204 31.700 0.016 0.000 0.807 14 G N 2.129 110.941 108.800 0.020 0.000 2.166 14 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 14 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 14 G C 0.725 175.643 174.900 0.029 0.000 0.986 14 G CA 0.324 45.437 45.100 0.022 0.000 0.683 14 G HN 0.574 nan 8.290 nan 0.000 0.527 15 L N -0.427 120.815 121.223 0.031 0.000 2.127 15 L HA 0.165 4.505 4.340 -0.001 0.000 0.211 15 L C 2.041 178.944 176.870 0.054 0.000 1.089 15 L CA 2.225 57.087 54.840 0.035 0.000 0.757 15 L CB -0.040 42.035 42.059 0.027 0.000 0.899 15 L HN 0.422 nan 8.230 nan 0.000 0.434 16 L N -0.640 120.621 121.223 0.064 0.000 3.017 16 L HA 0.263 4.602 4.340 -0.001 0.000 0.255 16 L C 0.152 177.073 176.870 0.086 0.000 1.247 16 L CA -0.485 54.428 54.840 0.123 0.000 1.038 16 L CB -0.006 42.144 42.059 0.152 0.000 1.380 16 L HN 0.132 nan 8.230 nan 0.000 0.548 17 Q N 1.447 121.276 119.800 0.048 0.000 2.239 17 Q HA 0.227 4.567 4.340 -0.001 0.000 0.286 17 Q C 1.272 177.275 176.000 0.005 0.000 1.102 17 Q CA 1.327 57.143 55.803 0.022 0.000 0.936 17 Q CB 0.353 29.102 28.738 0.018 0.000 1.127 17 Q HN 0.461 nan 8.270 nan 0.000 0.380 18 G N 2.867 111.656 108.800 -0.018 0.000 2.148 18 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.254 18 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.254 18 G C -0.041 174.803 174.900 -0.094 0.000 0.981 18 G CA 0.175 45.246 45.100 -0.049 0.000 0.670 18 G HN 0.567 nan 8.290 nan 0.000 0.528 19 Q N -0.848 118.897 119.800 -0.091 0.000 2.316 19 Q HA 0.645 4.985 4.340 -0.001 0.000 0.215 19 Q C 0.182 176.025 176.000 -0.262 0.000 1.020 19 Q CA -0.351 55.336 55.803 -0.195 0.000 0.970 19 Q CB 1.873 30.526 28.738 -0.143 0.000 1.187 19 Q HN 0.347 nan 8.270 nan 0.000 0.546 20 V N 0.301 119.991 119.914 -0.374 0.000 2.531 20 V HA 0.664 4.783 4.120 -0.001 0.000 0.301 20 V C -0.752 175.203 176.094 -0.232 0.000 1.034 20 V CA -0.766 61.302 62.300 -0.386 0.000 0.865 20 V CB 1.565 33.144 31.823 -0.407 0.000 0.995 20 V HN 0.812 nan 8.190 nan 0.000 0.424 21 A N 5.725 128.491 122.820 -0.091 0.000 2.350 21 A HA 0.922 5.241 4.320 -0.001 0.000 0.324 21 A C -0.830 176.770 177.584 0.026 0.000 1.118 21 A CA -0.620 51.465 52.037 0.080 0.000 0.783 21 A CB 1.093 20.212 19.000 0.197 0.000 1.236 21 A HN 0.765 nan 8.150 nan 0.000 0.457 22 I N 2.033 122.643 120.570 0.067 0.000 2.354 22 I HA 0.389 4.558 4.170 -0.001 0.000 0.292 22 I C -0.865 175.299 176.117 0.078 0.000 0.989 22 I CA -0.707 60.634 61.300 0.067 0.000 1.188 22 I CB 1.791 39.833 38.000 0.069 0.000 1.342 22 I HN 0.265 nan 8.210 nan 0.000 0.457 23 V N 5.030 124.983 119.914 0.064 0.000 2.349 23 V HA 0.247 4.366 4.120 -0.001 0.000 0.284 23 V C 0.395 176.522 176.094 0.054 0.000 1.014 23 V CA -0.645 61.690 62.300 0.058 0.000 0.826 23 V CB 1.567 33.418 31.823 0.047 0.000 1.009 23 V HN 0.861 nan 8.190 nan 0.000 0.431 24 T N 0.917 115.506 114.554 0.058 0.000 2.904 24 T HA 0.512 4.861 4.350 -0.001 0.000 0.290 24 T C 1.112 175.838 174.700 0.044 0.000 1.018 24 T CA 0.347 62.479 62.100 0.053 0.000 1.075 24 T CB 1.368 70.272 68.868 0.059 0.000 0.986 24 T HN 1.824 nan 8.240 nan 0.000 0.523 25 G N 0.866 109.689 108.800 0.039 0.000 2.356 25 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.296 25 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.296 25 G C 0.751 175.669 174.900 0.030 0.000 1.022 25 G CA 0.083 45.202 45.100 0.032 0.000 0.961 25 G HN 1.470 nan 8.290 nan 0.000 0.510 26 G N -1.247 107.572 108.800 0.031 0.000 3.141 26 G HA2 0.488 4.448 3.960 -0.001 0.000 0.218 26 G HA3 0.488 4.448 3.960 -0.001 0.000 0.218 26 G C 1.425 176.338 174.900 0.022 0.000 1.170 26 G CA 1.314 46.431 45.100 0.028 0.000 0.769 26 G HN 1.244 nan 8.290 nan 0.000 0.546 27 A N 0.254 123.086 122.820 0.019 0.000 1.975 27 A HA 0.371 4.691 4.320 -0.001 0.000 0.215 27 A C 1.578 179.166 177.584 0.007 0.000 1.170 27 A CA 1.603 53.648 52.037 0.014 0.000 0.656 27 A CB -0.083 18.925 19.000 0.014 0.000 0.821 27 A HN 0.503 nan 8.150 nan 0.000 0.449 28 T N -5.703 108.854 114.554 0.005 0.000 2.883 28 T HA 0.574 4.923 4.350 -0.001 0.000 0.296 28 T C 0.938 175.633 174.700 -0.008 0.000 1.117 28 T CA 0.240 62.335 62.100 -0.007 0.000 1.006 28 T CB 1.189 70.050 68.868 -0.012 0.000 1.191 28 T HN 1.758 nan 8.240 nan 0.000 0.508 29 G N 1.377 110.159 108.800 -0.029 0.000 2.690 29 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.334 29 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.334 29 G C 0.966 175.865 174.900 -0.001 0.000 1.250 29 G CA 0.796 45.876 45.100 -0.033 0.000 0.994 29 G HN 0.984 nan 8.290 nan 0.000 0.549 30 I N 1.767 122.348 120.570 0.018 0.000 2.226 30 I HA -0.053 4.116 4.170 -0.001 0.000 0.245 30 I C 3.141 179.274 176.117 0.027 0.000 1.100 30 I CA 1.755 63.073 61.300 0.031 0.000 1.374 30 I CB -0.761 37.266 38.000 0.045 0.000 1.057 30 I HN 0.582 nan 8.210 nan 0.000 0.413 31 G N 0.644 109.459 108.800 0.025 0.000 2.418 31 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.217 31 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.217 31 G C 1.708 176.620 174.900 0.021 0.000 1.158 31 G CA 0.878 45.993 45.100 0.025 0.000 0.771 31 G HN 0.306 nan 8.290 nan 0.000 0.545 32 K N 0.476 120.885 120.400 0.015 0.000 2.097 32 K HA 0.135 4.454 4.320 -0.001 0.000 0.205 32 K C 2.757 179.364 176.600 0.012 0.000 1.050 32 K CA 1.124 57.418 56.287 0.012 0.000 0.938 32 K CB -0.269 32.234 32.500 0.005 0.000 0.718 32 K HN 0.201 nan 8.250 nan 0.000 0.442 33 A N 1.105 123.933 122.820 0.014 0.000 1.933 33 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 33 A C 2.026 179.620 177.584 0.016 0.000 1.175 33 A CA 1.244 53.291 52.037 0.016 0.000 0.628 33 A CB -0.484 18.530 19.000 0.024 0.000 0.814 33 A HN 0.325 nan 8.150 nan 0.000 0.444 34 I N -0.577 120.004 120.570 0.018 0.000 2.163 34 I HA -0.211 3.959 4.170 -0.001 0.000 0.240 34 I C 2.378 178.501 176.117 0.010 0.000 1.081 34 I CA 1.183 62.492 61.300 0.015 0.000 1.353 34 I CB -0.374 37.636 38.000 0.018 0.000 1.054 34 I HN 0.153 nan 8.210 nan 0.000 0.407 35 V N 0.707 120.629 119.914 0.014 0.000 2.287 35 V HA -0.342 3.778 4.120 -0.001 0.000 0.248 35 V C 2.679 178.778 176.094 0.008 0.000 1.053 35 V CA 1.999 64.307 62.300 0.014 0.000 1.027 35 V CB -0.816 31.018 31.823 0.018 0.000 0.646 35 V HN 0.303 nan 8.190 nan 0.000 0.447 36 K N -0.818 119.587 120.400 0.008 0.000 2.044 36 K HA -0.262 4.058 4.320 -0.001 0.000 0.210 36 K C 2.192 178.792 176.600 0.000 0.000 1.049 36 K CA 1.987 58.276 56.287 0.004 0.000 0.927 36 K CB -0.477 32.025 32.500 0.003 0.000 0.713 36 K HN 0.781 nan 8.250 nan 0.000 0.443 37 E N -0.120 120.080 120.200 0.000 0.000 2.106 37 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 37 E C 2.104 178.701 176.600 -0.004 0.000 0.984 37 E CA 1.122 57.521 56.400 -0.002 0.000 0.806 37 E CB -0.094 29.608 29.700 0.003 0.000 0.750 37 E HN 0.311 nan 8.360 nan 0.000 0.458 38 L N 0.466 121.686 121.223 -0.005 0.000 2.042 38 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 38 L C 2.464 179.337 176.870 0.005 0.000 1.076 38 L CA 0.964 55.803 54.840 -0.003 0.000 0.749 38 L CB -0.382 41.680 42.059 0.005 0.000 0.893 38 L HN 0.259 nan 8.230 nan 0.000 0.432 39 L N -0.559 120.664 121.223 0.001 0.000 2.027 39 L HA -0.222 4.117 4.340 -0.001 0.000 0.206 39 L C 2.609 179.479 176.870 -0.000 0.000 1.074 39 L CA 1.376 56.215 54.840 -0.002 0.000 0.745 39 L CB -0.587 41.472 42.059 0.000 0.000 0.898 39 L HN 0.307 nan 8.230 nan 0.000 0.433 40 E N 0.729 120.928 120.200 -0.001 0.000 2.130 40 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 40 E C 2.096 178.697 176.600 0.001 0.000 0.998 40 E CA 1.138 57.536 56.400 -0.003 0.000 0.806 40 E CB -0.032 29.662 29.700 -0.010 0.000 0.738 40 E HN 0.485 nan 8.360 nan 0.000 0.459 41 L N -0.958 120.269 121.223 0.005 0.000 2.599 41 L HA 0.170 4.510 4.340 -0.001 0.000 0.230 41 L C 1.397 178.279 176.870 0.020 0.000 1.141 41 L CA 0.484 55.332 54.840 0.013 0.000 0.877 41 L CB 0.351 42.418 42.059 0.013 0.000 1.009 41 L HN 0.443 nan 8.230 nan 0.000 0.447 42 G N -0.641 108.167 108.800 0.014 0.000 2.168 42 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.197 42 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.197 42 G C 0.276 175.177 174.900 0.001 0.000 0.997 42 G CA 0.183 45.289 45.100 0.009 0.000 0.658 42 G HN 0.265 nan 8.290 nan 0.000 0.513 43 S N 0.402 116.108 115.700 0.010 0.000 2.586 43 S HA 0.576 5.045 4.470 -0.001 0.000 0.274 43 S C 0.578 175.126 174.600 -0.087 0.000 1.281 43 S CA -0.567 57.629 58.200 -0.006 0.000 1.035 43 S CB 0.464 63.721 63.200 0.095 0.000 0.962 43 S HN 0.346 nan 8.310 nan 0.000 0.512 44 N N 1.875 120.442 118.700 -0.222 0.000 2.525 44 N HA 0.363 5.103 4.740 -0.001 0.000 0.271 44 N C -1.104 174.189 175.510 -0.362 0.000 1.194 44 N CA -0.136 52.674 53.050 -0.400 0.000 0.964 44 N CB 1.354 39.262 38.487 -0.966 0.000 1.126 44 N HN 0.372 nan 8.380 nan 0.000 0.452 45 V N 1.409 121.178 119.914 -0.241 0.000 2.668 45 V HA 0.204 4.324 4.120 -0.001 0.000 0.304 45 V C -0.150 175.957 176.094 0.022 0.000 1.071 45 V CA -0.915 61.330 62.300 -0.092 0.000 0.894 45 V CB 2.121 33.933 31.823 -0.018 0.000 1.008 45 V HN 0.283 nan 8.190 nan 0.000 0.425 46 V N 6.042 125.994 119.914 0.064 0.000 2.385 46 V HA 0.406 4.526 4.120 -0.001 0.000 0.269 46 V C 0.111 176.247 176.094 0.071 0.000 1.043 46 V CA -0.131 62.239 62.300 0.116 0.000 0.906 46 V CB 1.171 33.075 31.823 0.136 0.000 0.995 46 V HN 0.653 nan 8.190 nan 0.000 0.467 47 I N 4.718 125.326 120.570 0.063 0.000 2.342 47 I HA 0.645 4.814 4.170 -0.001 0.000 0.291 47 I C 0.448 176.592 176.117 0.046 0.000 1.010 47 I CA -0.075 61.255 61.300 0.048 0.000 1.308 47 I CB 1.338 39.362 38.000 0.040 0.000 1.400 47 I HN 0.649 nan 8.210 nan 0.000 0.488 48 A N 4.883 127.729 122.820 0.045 0.000 2.355 48 A HA 0.828 5.148 4.320 -0.001 0.000 0.317 48 A C -0.487 177.120 177.584 0.038 0.000 1.094 48 A CA -0.440 51.623 52.037 0.042 0.000 0.764 48 A CB 1.792 20.821 19.000 0.048 0.000 1.230 48 A HN 0.631 nan 8.150 nan 0.000 0.448 49 S N 0.839 116.559 115.700 0.034 0.000 2.547 49 S HA 0.463 4.933 4.470 -0.001 0.000 0.270 49 S C 0.788 175.405 174.600 0.029 0.000 1.150 49 S CA -0.411 57.807 58.200 0.030 0.000 0.850 49 S CB 1.437 64.652 63.200 0.026 0.000 1.118 49 S HN 0.892 nan 8.310 nan 0.000 0.461 50 R N 1.596 122.113 120.500 0.028 0.000 2.179 50 R HA -0.050 4.290 4.340 -0.001 0.000 0.238 50 R C 0.954 177.266 176.300 0.021 0.000 1.119 50 R CA 2.895 59.011 56.100 0.026 0.000 0.915 50 R CB -0.664 29.650 30.300 0.024 0.000 0.870 50 R HN 0.839 nan 8.270 nan 0.000 0.432 51 K N -1.512 118.899 120.400 0.018 0.000 2.263 51 K HA 0.517 4.836 4.320 -0.001 0.000 0.249 51 K C 0.252 176.861 176.600 0.014 0.000 1.076 51 K CA 0.002 56.298 56.287 0.015 0.000 0.884 51 K CB 0.188 32.696 32.500 0.013 0.000 1.394 51 K HN 0.201 nan 8.250 nan 0.000 0.476 52 L N -1.468 119.762 121.223 0.011 0.000 2.663 52 L HA 0.412 4.752 4.340 -0.001 0.000 0.218 52 L C 0.372 177.247 176.870 0.009 0.000 1.043 52 L CA 2.054 56.900 54.840 0.010 0.000 0.876 52 L CB 0.156 42.222 42.059 0.011 0.000 1.263 52 L HN 1.226 nan 8.230 nan 0.000 0.486 53 E N -2.386 117.818 120.200 0.008 0.000 5.360 53 E HA 0.055 4.404 4.350 -0.001 0.000 0.496 53 E C 1.052 177.657 176.600 0.007 0.000 2.443 53 E CA 0.095 56.500 56.400 0.008 0.000 2.787 53 E CB -1.015 28.689 29.700 0.007 0.000 0.775 53 E HN -0.019 nan 8.360 nan 0.000 0.460 54 R N 0.577 121.082 120.500 0.007 0.000 2.196 54 R HA -0.168 4.171 4.340 -0.001 0.000 0.259 54 R C 2.287 178.593 176.300 0.010 0.000 1.154 54 R CA 2.723 58.828 56.100 0.007 0.000 0.976 54 R CB -1.969 28.333 30.300 0.004 0.000 0.888 54 R HN 0.420 nan 8.270 nan 0.000 0.453 55 L N -0.667 120.564 121.223 0.012 0.000 2.072 55 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 55 L C 3.356 180.234 176.870 0.014 0.000 1.079 55 L CA 2.097 56.946 54.840 0.015 0.000 0.752 55 L CB -0.529 41.540 42.059 0.017 0.000 0.906 55 L HN 0.640 nan 8.230 nan 0.000 0.436 56 K N -0.927 119.480 120.400 0.011 0.000 1.991 56 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 56 K C 2.004 178.609 176.600 0.009 0.000 1.045 56 K CA 1.569 57.862 56.287 0.010 0.000 0.937 56 K CB -1.386 31.119 32.500 0.008 0.000 0.720 56 K HN 0.216 nan 8.250 nan 0.000 0.438 57 S N 0.110 115.814 115.700 0.008 0.000 2.428 57 S HA -0.156 4.314 4.470 -0.001 0.000 0.240 57 S C 2.227 176.831 174.600 0.008 0.000 1.036 57 S CA 1.562 59.766 58.200 0.007 0.000 1.009 57 S CB -0.391 62.812 63.200 0.005 0.000 0.803 57 S HN 0.810 nan 8.310 nan 0.000 0.486 58 A N 0.235 123.061 122.820 0.009 0.000 1.924 58 A HA 0.536 4.856 4.320 -0.001 0.000 0.211 58 A C 2.240 179.833 177.584 0.014 0.000 1.198 58 A CA 0.985 53.029 52.037 0.010 0.000 0.657 58 A CB -0.809 18.197 19.000 0.011 0.000 0.852 58 A HN 0.480 nan 8.150 nan 0.000 0.454 59 A N 0.334 123.164 122.820 0.017 0.000 1.898 59 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 59 A C 1.690 179.285 177.584 0.018 0.000 1.181 59 A CA 1.822 53.871 52.037 0.021 0.000 0.620 59 A CB -0.456 18.558 19.000 0.024 0.000 0.819 59 A HN 0.408 nan 8.150 nan 0.000 0.442 60 D N -0.622 119.786 120.400 0.014 0.000 2.149 60 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 60 D C 1.894 178.200 176.300 0.011 0.000 0.972 60 D CA 1.193 55.200 54.000 0.012 0.000 0.835 60 D CB -0.335 40.470 40.800 0.009 0.000 0.966 60 D HN 0.664 nan 8.370 nan 0.000 0.476 61 E N 0.631 120.837 120.200 0.010 0.000 2.058 61 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 61 E C 2.303 178.909 176.600 0.009 0.000 0.997 61 E CA 0.689 57.093 56.400 0.008 0.000 0.801 61 E CB -0.070 29.634 29.700 0.007 0.000 0.746 61 E HN 0.235 nan 8.360 nan 0.000 0.450 62 L N 0.390 121.620 121.223 0.011 0.000 2.056 62 L HA -0.203 4.136 4.340 -0.001 0.000 0.207 62 L C 2.823 179.701 176.870 0.013 0.000 1.078 62 L CA 1.181 56.028 54.840 0.012 0.000 0.749 62 L CB -0.484 41.584 42.059 0.014 0.000 0.901 62 L HN 0.186 nan 8.230 nan 0.000 0.433 63 Q N 0.075 119.884 119.800 0.016 0.000 2.045 63 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 63 Q C 2.208 178.215 176.000 0.012 0.000 0.991 63 Q CA 1.970 57.783 55.803 0.017 0.000 0.851 63 Q CB -0.333 28.416 28.738 0.018 0.000 0.911 63 Q HN 0.574 nan 8.270 nan 0.000 0.418 64 A N 0.501 123.327 122.820 0.010 0.000 2.248 64 A HA -0.085 4.234 4.320 -0.001 0.000 0.210 64 A C 1.064 178.652 177.584 0.006 0.000 1.174 64 A CA 0.790 52.832 52.037 0.008 0.000 0.750 64 A CB -0.108 18.896 19.000 0.007 0.000 0.780 64 A HN 0.260 nan 8.150 nan 0.000 0.478 65 N N -0.675 118.028 118.700 0.006 0.000 2.280 65 N HA 0.240 4.980 4.740 -0.001 0.000 0.192 65 N C 0.299 175.811 175.510 0.004 0.000 1.109 65 N CA 0.174 53.226 53.050 0.004 0.000 0.855 65 N CB 0.096 38.585 38.487 0.003 0.000 0.974 65 N HN 0.442 nan 8.380 nan 0.000 0.482 73 R N 1.621 122.156 120.500 0.059 0.000 2.664 73 R HA 0.780 5.119 4.340 -0.001 0.000 0.286 73 R C -1.340 175.037 176.300 0.128 0.000 0.967 73 R CA -0.510 55.666 56.100 0.127 0.000 0.933 73 R CB 2.010 32.456 30.300 0.243 0.000 1.146 73 R HN 1.077 nan 8.270 nan 0.000 0.468 74 V N 6.566 126.548 119.914 0.113 0.000 2.448 74 V HA 0.556 4.676 4.120 -0.001 0.000 0.295 74 V C -0.654 175.512 176.094 0.119 0.000 1.025 74 V CA -0.627 61.733 62.300 0.100 0.000 0.859 74 V CB 1.390 33.244 31.823 0.052 0.000 0.988 74 V HN 0.744 nan 8.190 nan 0.000 0.431 75 I N 5.458 126.115 120.570 0.144 0.000 2.436 75 I HA 0.753 4.923 4.170 -0.001 0.000 0.289 75 I C -2.798 173.362 176.117 0.072 0.000 1.010 75 I CA -2.491 58.870 61.300 0.100 0.000 1.098 75 I CB 2.446 40.502 38.000 0.092 0.000 1.266 75 I HN 0.410 nan 8.210 nan 0.000 0.434 76 P HA 0.450 nan 4.420 nan 0.000 0.287 76 P C -0.888 176.428 177.300 0.027 0.000 1.281 76 P CA -0.024 63.096 63.100 0.034 0.000 0.781 76 P CB 1.409 33.124 31.700 0.025 0.000 0.903 77 I N 2.244 122.832 120.570 0.030 0.000 2.499 77 I HA 0.271 4.441 4.170 -0.001 0.000 0.288 77 I C 0.377 176.509 176.117 0.024 0.000 1.048 77 I CA -0.905 60.408 61.300 0.022 0.000 1.062 77 I CB 2.578 40.593 38.000 0.024 0.000 1.238 77 I HN 0.272 nan 8.210 nan 0.000 0.426 78 Q N 4.879 124.690 119.800 0.019 0.000 2.314 78 Q HA 0.402 4.742 4.340 -0.001 0.000 0.258 78 Q C -1.238 174.776 176.000 0.024 0.000 0.954 78 Q CA 0.005 55.820 55.803 0.021 0.000 0.890 78 Q CB 1.582 30.330 28.738 0.016 0.000 1.210 78 Q HN 0.766 nan 8.270 nan 0.000 0.410 79 C N 4.459 123.777 119.300 0.030 0.000 3.046 79 C HA 0.355 4.814 4.460 -0.001 0.000 0.388 79 C C -1.298 173.718 174.990 0.043 0.000 1.041 79 C CA -0.771 58.269 59.018 0.036 0.000 1.241 79 C CB 1.178 28.943 27.740 0.041 0.000 1.638 79 C HN 1.085 nan 8.230 nan 0.000 0.539 80 N N 4.180 122.909 118.700 0.048 0.000 2.439 80 N HA 0.361 5.100 4.740 -0.001 0.000 0.249 80 N C 1.256 176.818 175.510 0.086 0.000 1.003 80 N CA -0.411 52.675 53.050 0.059 0.000 0.942 80 N CB 0.733 39.253 38.487 0.054 0.000 1.115 80 N HN 0.808 nan 8.380 nan 0.000 0.505 81 I N 1.185 121.813 120.570 0.096 0.000 3.291 81 I HA -0.025 4.144 4.170 -0.001 0.000 0.279 81 I C 1.675 177.921 176.117 0.214 0.000 1.294 81 I CA 0.258 61.645 61.300 0.143 0.000 1.428 81 I CB -0.063 38.006 38.000 0.115 0.000 1.070 81 I HN 0.397 nan 8.210 nan 0.000 0.478 82 R N 1.750 122.346 120.500 0.161 0.000 2.189 82 R HA 0.002 4.342 4.340 -0.001 0.000 0.223 82 R C 0.797 177.265 176.300 0.280 0.000 1.092 82 R CA 0.628 56.843 56.100 0.192 0.000 0.989 82 R CB -0.398 29.971 30.300 0.116 0.000 0.876 82 R HN 0.545 nan 8.270 nan 0.000 0.457 83 N N 0.960 119.778 118.700 0.196 0.000 2.446 83 N HA -0.026 4.713 4.740 -0.001 0.000 0.265 83 N C 0.150 175.668 175.510 0.015 0.000 0.975 83 N CA 0.029 53.145 53.050 0.110 0.000 0.928 83 N CB 1.709 40.231 38.487 0.058 0.000 1.160 83 N HN 0.027 nan 8.380 nan 0.000 0.495 84 E N 2.962 123.051 120.200 -0.186 0.000 2.085 84 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 84 E C 1.720 178.210 176.600 -0.184 0.000 0.994 84 E CA 2.330 58.476 56.400 -0.423 0.000 0.801 84 E CB 0.180 29.498 29.700 -0.636 0.000 0.743 84 E HN 0.824 nan 8.360 nan 0.000 0.453 85 E N 1.037 121.174 120.200 -0.106 0.000 2.106 85 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 85 E C 1.717 178.298 176.600 -0.032 0.000 0.984 85 E CA 1.403 57.767 56.400 -0.060 0.000 0.806 85 E CB -0.679 28.999 29.700 -0.037 0.000 0.750 85 E HN 0.457 nan 8.360 nan 0.000 0.458 86 E N -0.011 120.181 120.200 -0.014 0.000 2.085 86 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 86 E C 2.348 178.955 176.600 0.013 0.000 0.994 86 E CA 1.328 57.732 56.400 0.007 0.000 0.801 86 E CB -0.169 29.547 29.700 0.025 0.000 0.743 86 E HN 0.410 nan 8.360 nan 0.000 0.453 87 V N 2.305 122.228 119.914 0.015 0.000 2.295 87 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 87 V C 1.910 178.009 176.094 0.008 0.000 1.049 87 V CA 1.724 64.043 62.300 0.030 0.000 1.024 87 V CB -0.546 31.310 31.823 0.054 0.000 0.648 87 V HN 0.257 nan 8.190 nan 0.000 0.447 88 N N 0.891 119.578 118.700 -0.022 0.000 2.149 88 N HA -0.191 4.549 4.740 -0.001 0.000 0.188 88 N C 1.788 177.293 175.510 -0.009 0.000 1.019 88 N CA 1.841 54.879 53.050 -0.020 0.000 0.857 88 N CB -0.903 37.562 38.487 -0.037 0.000 0.997 88 N HN 0.748 nan 8.380 nan 0.000 0.426 89 N N 1.304 119.999 118.700 -0.008 0.000 2.171 89 N HA -0.051 4.688 4.740 -0.001 0.000 0.184 89 N C 1.957 177.466 175.510 -0.002 0.000 1.021 89 N CA 1.164 54.210 53.050 -0.007 0.000 0.854 89 N CB -0.648 37.835 38.487 -0.006 0.000 0.994 89 N HN 0.120 nan 8.380 nan 0.000 0.426 90 L N 0.615 121.843 121.223 0.009 0.000 2.012 90 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 90 L C 2.406 179.285 176.870 0.015 0.000 1.073 90 L CA 1.733 56.583 54.840 0.017 0.000 0.748 90 L CB -0.458 41.620 42.059 0.032 0.000 0.891 90 L HN 0.273 nan 8.230 nan 0.000 0.431 91 V N 0.194 120.118 119.914 0.017 0.000 2.358 91 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 91 V C 3.062 179.153 176.094 -0.006 0.000 1.047 91 V CA 2.341 64.650 62.300 0.015 0.000 1.035 91 V CB -1.361 30.479 31.823 0.029 0.000 0.658 91 V HN 0.646 nan 8.190 nan 0.000 0.452 92 K N -0.123 120.272 120.400 -0.009 0.000 2.057 92 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 92 K C 2.252 178.829 176.600 -0.038 0.000 1.050 92 K CA 1.831 58.105 56.287 -0.021 0.000 0.935 92 K CB -1.179 31.312 32.500 -0.016 0.000 0.715 92 K HN 0.542 nan 8.250 nan 0.000 0.439 93 S N 0.719 116.399 115.700 -0.034 0.000 2.382 93 S HA -0.135 4.334 4.470 -0.001 0.000 0.228 93 S C 2.342 176.904 174.600 -0.064 0.000 1.027 93 S CA 1.693 59.863 58.200 -0.050 0.000 0.991 93 S CB -0.378 62.800 63.200 -0.035 0.000 0.823 93 S HN 0.715 nan 8.310 nan 0.000 0.469 94 T N 2.809 117.346 114.554 -0.027 0.000 2.708 94 T HA 0.053 4.402 4.350 -0.001 0.000 0.266 94 T C 1.744 176.415 174.700 -0.049 0.000 1.037 94 T CA 0.946 63.052 62.100 0.010 0.000 1.146 94 T CB -0.401 68.489 68.868 0.037 0.000 0.865 94 T HN 0.246 nan 8.240 nan 0.000 0.435 95 L N 0.748 121.910 121.223 -0.101 0.000 2.141 95 L HA -0.086 4.254 4.340 -0.001 0.000 0.209 95 L C 2.408 179.184 176.870 -0.157 0.000 1.094 95 L CA 0.958 55.689 54.840 -0.181 0.000 0.763 95 L CB -0.500 41.462 42.059 -0.163 0.000 0.908 95 L HN 0.157 nan 8.230 nan 0.000 0.437 96 D N -0.563 119.764 120.400 -0.122 0.000 2.097 96 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 96 D C 2.162 178.353 176.300 -0.182 0.000 0.989 96 D CA 1.746 55.671 54.000 -0.126 0.000 0.827 96 D CB -0.234 40.505 40.800 -0.101 0.000 0.966 96 D HN 0.230 nan 8.370 nan 0.000 0.456 97 T N -0.330 114.067 114.554 -0.261 0.000 2.770 97 T HA -0.052 4.297 4.350 -0.001 0.000 0.263 97 T C 1.478 175.860 174.700 -0.529 0.000 1.039 97 T CA 0.837 62.652 62.100 -0.474 0.000 1.142 97 T CB -0.179 68.246 68.868 -0.739 0.000 0.868 97 T HN 0.074 nan 8.240 nan 0.000 0.435 98 F N -0.031 119.830 119.950 -0.148 0.000 2.717 98 F HA 0.445 4.971 4.527 -0.001 0.000 0.297 98 F C 2.011 177.668 175.800 -0.238 0.000 1.113 98 F CA -0.019 57.879 58.000 -0.171 0.000 1.319 98 F CB -0.027 38.869 39.000 -0.173 0.000 1.097 98 F HN 0.314 nan 8.300 nan 0.000 0.595 99 G N 1.019 109.725 108.800 -0.156 0.000 2.176 99 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.253 99 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.253 99 G C 0.246 174.711 174.900 -0.725 0.000 0.979 99 G CA 0.431 45.347 45.100 -0.307 0.000 0.641 99 G HN 0.525 nan 8.290 nan 0.000 0.530 100 K N -1.291 118.610 120.400 -0.832 0.000 2.642 100 K HA 0.731 5.050 4.320 -0.001 0.000 0.290 100 K C -1.600 174.451 176.600 -0.915 0.000 1.006 100 K CA -1.248 54.131 56.287 -1.513 0.000 0.869 100 K CB 1.154 33.149 32.500 -0.842 0.000 1.499 100 K HN 0.289 nan 8.250 nan 0.000 0.403 101 I N 1.935 121.945 120.570 -0.934 0.000 2.468 101 I HA 0.221 4.390 4.170 -0.001 0.000 0.284 101 I C -0.109 175.901 176.117 -0.179 0.000 1.038 101 I CA -0.656 60.427 61.300 -0.361 0.000 1.083 101 I CB 1.754 39.654 38.000 -0.167 0.000 1.223 101 I HN 0.710 nan 8.210 nan 0.000 0.443 102 N N 4.746 123.245 118.700 -0.334 0.000 2.368 102 N HA 0.225 4.964 4.740 -0.001 0.000 0.176 102 N C -0.693 174.577 175.510 -0.401 0.000 1.021 102 N CA 0.809 53.547 53.050 -0.519 0.000 0.888 102 N CB 0.329 38.146 38.487 -1.117 0.000 0.995 102 N HN 0.328 nan 8.380 nan 0.000 0.437 103 F N 0.223 120.194 119.950 0.034 0.000 2.569 103 F HA 0.485 5.011 4.527 -0.001 0.000 0.312 103 F C -1.064 174.765 175.800 0.047 0.000 1.109 103 F CA -1.354 56.672 58.000 0.042 0.000 0.919 103 F CB 2.012 41.021 39.000 0.015 0.000 1.211 103 F HN -0.240 nan 8.300 nan 0.000 0.446 104 L N 3.871 125.255 121.223 0.269 0.000 2.409 104 L HA 0.778 5.117 4.340 -0.001 0.000 0.272 104 L C -1.597 175.363 176.870 0.149 0.000 0.980 104 L CA -0.638 54.312 54.840 0.182 0.000 0.826 104 L CB 1.920 44.082 42.059 0.172 0.000 1.268 104 L HN 0.384 nan 8.230 nan 0.000 0.407 105 V N 5.036 125.018 119.914 0.113 0.000 2.350 105 V HA 0.482 4.601 4.120 -0.001 0.000 0.285 105 V C -0.349 175.792 176.094 0.078 0.000 1.014 105 V CA -0.709 61.641 62.300 0.083 0.000 0.831 105 V CB 1.318 33.176 31.823 0.059 0.000 1.000 105 V HN 0.728 nan 8.190 nan 0.000 0.433 106 N N 4.117 122.864 118.700 0.078 0.000 2.469 106 N HA 0.186 4.925 4.740 -0.001 0.000 0.239 106 N C 0.359 175.901 175.510 0.054 0.000 1.053 106 N CA 0.054 53.146 53.050 0.071 0.000 0.937 106 N CB 1.044 39.578 38.487 0.078 0.000 1.163 106 N HN 0.674 nan 8.380 nan 0.000 0.509 107 N N 0.587 119.315 118.700 0.048 0.000 2.143 107 N HA 0.105 4.844 4.740 -0.001 0.000 0.222 107 N C 1.269 176.798 175.510 0.032 0.000 1.264 107 N CA -0.203 52.870 53.050 0.038 0.000 0.897 107 N CB 0.432 38.942 38.487 0.039 0.000 1.092 107 N HN 0.486 nan 8.380 nan 0.000 0.516 108 G N -0.738 108.082 108.800 0.034 0.000 2.882 108 G HA2 0.220 4.180 3.960 -0.001 0.000 0.206 108 G HA3 0.220 4.180 3.960 -0.001 0.000 0.206 108 G C 0.522 175.432 174.900 0.016 0.000 1.155 108 G CA 0.238 45.356 45.100 0.030 0.000 0.800 108 G HN 0.304 nan 8.290 nan 0.000 0.524 109 G N -1.779 107.023 108.800 0.003 0.000 2.644 109 G HA2 0.664 4.623 3.960 -0.001 0.000 0.307 109 G HA3 0.664 4.623 3.960 -0.001 0.000 0.307 109 G C -0.240 174.645 174.900 -0.024 0.000 1.250 109 G CA -0.106 44.982 45.100 -0.020 0.000 0.996 109 G HN 0.457 nan 8.290 nan 0.000 0.489 110 G N -2.587 106.183 108.800 -0.049 0.000 3.021 110 G HA2 0.865 4.824 3.960 -0.001 0.000 0.290 110 G HA3 0.865 4.824 3.960 -0.001 0.000 0.290 110 G C -0.901 173.916 174.900 -0.137 0.000 1.291 110 G CA 0.640 45.707 45.100 -0.055 0.000 0.834 110 G HN 1.314 nan 8.290 nan 0.000 0.564 111 Q N -1.527 118.179 119.800 -0.155 0.000 2.534 111 Q HA 0.718 5.057 4.340 -0.001 0.000 0.290 111 Q C -1.191 174.696 176.000 -0.189 0.000 0.991 111 Q CA -0.714 54.895 55.803 -0.324 0.000 0.783 111 Q CB 1.688 30.189 28.738 -0.396 0.000 1.470 111 Q HN 1.671 nan 8.270 nan 0.000 0.406 112 F N -0.518 119.295 119.950 -0.229 0.000 2.575 112 F HA 0.917 5.444 4.527 -0.001 0.000 0.330 112 F C -0.732 175.017 175.800 -0.085 0.000 1.056 112 F CA -1.826 56.091 58.000 -0.139 0.000 0.964 112 F CB 0.985 39.959 39.000 -0.043 0.000 1.258 112 F HN 0.471 nan 8.300 nan 0.000 0.484 113 L N 2.022 123.277 121.223 0.053 0.000 2.312 113 L HA 0.688 5.027 4.340 -0.001 0.000 0.281 113 L C -0.118 176.849 176.870 0.162 0.000 1.070 113 L CA 0.034 54.864 54.840 -0.017 0.000 0.805 113 L CB 1.087 43.124 42.059 -0.036 0.000 1.174 113 L HN 0.878 nan 8.230 nan 0.000 0.434 114 S N 3.727 119.456 115.700 0.048 0.000 2.578 114 S HA 0.566 5.035 4.470 -0.001 0.000 0.285 114 S C -2.914 171.664 174.600 -0.037 0.000 1.126 114 S CA -0.872 57.389 58.200 0.100 0.000 0.878 114 S CB 1.547 64.903 63.200 0.260 0.000 1.091 114 S HN 0.278 nan 8.310 nan 0.000 0.450 115 P HA 0.194 nan 4.420 nan 0.000 0.264 115 P C 0.545 177.744 177.300 -0.169 0.000 1.183 115 P CA 0.167 63.172 63.100 -0.158 0.000 0.763 115 P CB 0.446 31.946 31.700 -0.333 0.000 0.807 116 A N 4.163 126.886 122.820 -0.161 0.000 1.948 116 A HA -0.247 4.072 4.320 -0.001 0.000 0.220 116 A C 1.951 179.466 177.584 -0.116 0.000 1.177 116 A CA 2.014 53.967 52.037 -0.140 0.000 0.636 116 A CB -1.128 17.805 19.000 -0.112 0.000 0.815 116 A HN 0.722 nan 8.150 nan 0.000 0.449 117 E N -0.715 119.389 120.200 -0.160 0.000 2.338 117 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 117 E C 1.092 177.731 176.600 0.065 0.000 1.007 117 E CA 1.397 57.738 56.400 -0.098 0.000 0.849 117 E CB -0.503 29.118 29.700 -0.132 0.000 0.774 117 E HN 0.874 nan 8.360 nan 0.000 0.506 118 H N -0.075 118.992 119.070 -0.006 0.000 2.549 118 H HA 0.307 4.862 4.556 -0.001 0.000 0.279 118 H C -0.020 175.341 175.328 0.055 0.000 1.018 118 H CA -0.730 55.331 56.048 0.020 0.000 1.175 118 H CB 0.486 30.265 29.762 0.029 0.000 1.485 118 H HN 0.112 nan 8.280 nan 0.000 0.543 119 I N 2.758 123.420 120.570 0.153 0.000 2.416 119 I HA 0.014 4.183 4.170 -0.001 0.000 0.288 119 I C 0.643 176.860 176.117 0.166 0.000 1.051 119 I CA -0.397 61.012 61.300 0.181 0.000 1.375 119 I CB 0.947 38.982 38.000 0.057 0.000 1.407 119 I HN 0.199 nan 8.210 nan 0.000 0.516 120 S N 3.540 119.364 115.700 0.205 0.000 2.652 120 S HA 0.229 4.699 4.470 -0.001 0.000 0.270 120 S C 1.117 175.850 174.600 0.222 0.000 1.243 120 S CA -0.725 57.571 58.200 0.160 0.000 0.999 120 S CB 1.693 64.971 63.200 0.130 0.000 0.973 120 S HN 0.612 nan 8.310 nan 0.000 0.544 121 S N 1.880 117.689 115.700 0.182 0.000 2.381 121 S HA -0.210 4.259 4.470 -0.001 0.000 0.230 121 S C 2.520 177.381 174.600 0.434 0.000 1.052 121 S CA 2.225 60.601 58.200 0.293 0.000 1.068 121 S CB -1.197 62.149 63.200 0.244 0.000 0.918 121 S HN 0.948 nan 8.310 nan 0.000 0.448 122 K N 0.765 121.338 120.400 0.288 0.000 2.032 122 K HA 0.003 4.322 4.320 -0.001 0.000 0.209 122 K C 2.304 179.078 176.600 0.289 0.000 1.048 122 K CA 1.814 58.251 56.287 0.250 0.000 0.927 122 K CB -1.733 30.852 32.500 0.141 0.000 0.712 122 K HN 0.515 nan 8.250 nan 0.000 0.441 123 G N -0.682 108.309 108.800 0.319 0.000 2.403 123 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 123 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 123 G C 1.574 176.772 174.900 0.498 0.000 1.154 123 G CA 0.888 46.264 45.100 0.460 0.000 0.784 123 G HN 0.677 nan 8.290 nan 0.000 0.538 124 W N 1.298 122.746 121.300 0.246 0.000 2.333 124 W HA -0.152 4.508 4.660 -0.001 0.000 0.316 124 W C 2.165 178.667 176.519 -0.029 0.000 1.215 124 W CA 1.690 59.088 57.345 0.089 0.000 1.278 124 W CB -0.622 28.800 29.460 -0.063 0.000 1.154 124 W HN 0.443 nan 8.180 nan 0.000 0.486 125 H N 0.331 119.567 119.070 0.276 0.000 2.352 125 H HA -0.129 4.427 4.556 -0.001 0.000 0.299 125 H C 2.539 177.870 175.328 0.004 0.000 1.097 125 H CA 2.816 58.936 56.048 0.120 0.000 1.311 125 H CB -0.592 29.275 29.762 0.176 0.000 1.377 125 H HN 0.169 nan 8.280 nan 0.000 0.504 126 A N 0.170 123.082 122.820 0.154 0.000 1.902 126 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 126 A C 2.562 180.122 177.584 -0.041 0.000 1.181 126 A CA 1.784 53.870 52.037 0.081 0.000 0.623 126 A CB -0.756 18.322 19.000 0.129 0.000 0.818 126 A HN 0.253 nan 8.150 nan 0.000 0.443 127 V N -0.056 119.764 119.914 -0.156 0.000 2.323 127 V HA -0.153 3.966 4.120 -0.001 0.000 0.244 127 V C 2.506 178.391 176.094 -0.350 0.000 1.041 127 V CA 1.358 63.450 62.300 -0.347 0.000 1.025 127 V CB -0.557 30.827 31.823 -0.731 0.000 0.656 127 V HN 0.481 nan 8.190 nan 0.000 0.451 128 L N 0.055 121.020 121.223 -0.429 0.000 2.056 128 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 128 L C 2.734 179.481 176.870 -0.206 0.000 1.078 128 L CA 1.872 56.480 54.840 -0.386 0.000 0.749 128 L CB -1.206 40.554 42.059 -0.500 0.000 0.901 128 L HN 0.390 nan 8.230 nan 0.000 0.433 129 E N -0.885 119.243 120.200 -0.120 0.000 2.106 129 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 129 E C 2.146 178.705 176.600 -0.069 0.000 0.984 129 E CA 1.350 57.716 56.400 -0.057 0.000 0.806 129 E CB -0.470 29.249 29.700 0.031 0.000 0.750 129 E HN 0.613 nan 8.360 nan 0.000 0.458 130 T N 0.987 115.503 114.554 -0.064 0.000 2.809 130 T HA -0.048 4.302 4.350 -0.001 0.000 0.260 130 T C 1.737 176.402 174.700 -0.059 0.000 1.039 130 T CA 1.092 63.167 62.100 -0.043 0.000 1.141 130 T CB -0.220 68.628 68.868 -0.034 0.000 0.869 130 T HN 0.202 nan 8.240 nan 0.000 0.437 131 N N 0.660 119.301 118.700 -0.099 0.000 2.305 131 N HA 0.084 4.824 4.740 -0.001 0.000 0.179 131 N C 1.678 177.142 175.510 -0.076 0.000 1.019 131 N CA 0.596 53.595 53.050 -0.086 0.000 0.869 131 N CB -0.104 38.311 38.487 -0.121 0.000 1.000 131 N HN 0.171 nan 8.380 nan 0.000 0.431 132 L N 1.042 122.198 121.223 -0.111 0.000 2.187 132 L HA 0.044 4.383 4.340 -0.001 0.000 0.197 132 L C 2.515 179.327 176.870 -0.097 0.000 1.090 132 L CA 1.697 56.477 54.840 -0.099 0.000 0.781 132 L CB -1.364 40.614 42.059 -0.135 0.000 0.956 132 L HN 0.182 nan 8.230 nan 0.000 0.463 133 T N -2.833 111.625 114.554 -0.160 0.000 2.821 133 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 133 T C 1.979 176.449 174.700 -0.383 0.000 1.046 133 T CA 1.031 62.967 62.100 -0.274 0.000 1.139 133 T CB -1.409 67.240 68.868 -0.365 0.000 0.871 133 T HN 0.357 nan 8.240 nan 0.000 0.454 134 G N 1.310 109.973 108.800 -0.228 0.000 2.476 134 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 134 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 134 G C 1.753 176.676 174.900 0.039 0.000 1.164 134 G CA 1.545 46.607 45.100 -0.063 0.000 0.768 134 G HN 0.539 nan 8.290 nan 0.000 0.560 135 T N 0.820 115.396 114.554 0.037 0.000 2.684 135 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 135 T C 1.927 176.711 174.700 0.140 0.000 1.036 135 T CA 1.388 63.538 62.100 0.084 0.000 1.148 135 T CB -0.328 68.578 68.868 0.063 0.000 0.863 135 T HN 0.297 nan 8.240 nan 0.000 0.436 136 F N 1.191 121.123 119.950 -0.030 0.000 2.095 136 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 136 F C 2.032 177.935 175.800 0.171 0.000 1.104 136 F CA 1.085 59.093 58.000 0.014 0.000 1.232 136 F CB -0.611 38.346 39.000 -0.071 0.000 0.987 136 F HN 0.107 nan 8.300 nan 0.000 0.475 137 Y N 0.144 120.400 120.300 -0.073 0.000 2.128 137 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 137 Y C 2.617 178.468 175.900 -0.082 0.000 1.154 137 Y CA 1.325 59.328 58.100 -0.163 0.000 1.149 137 Y CB -1.265 37.199 38.460 0.007 0.000 0.976 137 Y HN 0.120 nan 8.280 nan 0.000 0.505 138 M N -1.364 118.345 119.600 0.182 0.000 2.117 138 M HA -0.233 4.247 4.480 -0.001 0.000 0.262 138 M C 2.408 178.796 176.300 0.148 0.000 1.065 138 M CA 1.172 56.557 55.300 0.141 0.000 1.114 138 M CB -1.582 31.098 32.600 0.134 0.000 1.361 138 M HN 0.325 nan 8.290 nan 0.000 0.408 139 C N 0.209 119.610 119.300 0.169 0.000 2.436 139 C HA -0.158 4.301 4.460 -0.001 0.000 0.277 139 C C 2.835 178.033 174.990 0.346 0.000 1.241 139 C CA 0.840 60.034 59.018 0.293 0.000 1.721 139 C CB -0.887 27.027 27.740 0.289 0.000 2.043 139 C HN 0.528 nan 8.230 nan 0.000 0.472 140 K N 0.737 121.247 120.400 0.184 0.000 2.063 140 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 140 K C 2.119 178.790 176.600 0.119 0.000 1.048 140 K CA 1.736 58.100 56.287 0.129 0.000 0.928 140 K CB -0.311 32.053 32.500 -0.227 0.000 0.713 140 K HN 0.475 nan 8.250 nan 0.000 0.442 141 A N 0.491 123.356 122.820 0.075 0.000 1.873 141 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 141 A C 2.233 179.866 177.584 0.082 0.000 1.186 141 A CA 1.449 53.522 52.037 0.059 0.000 0.616 141 A CB -0.562 18.465 19.000 0.045 0.000 0.823 141 A HN 0.146 nan 8.150 nan 0.000 0.442 142 V N -1.237 118.745 119.914 0.114 0.000 2.515 142 V HA -0.243 3.876 4.120 -0.001 0.000 0.250 142 V C 2.307 178.463 176.094 0.104 0.000 1.058 142 V CA 1.984 64.359 62.300 0.124 0.000 1.064 142 V CB -0.991 30.921 31.823 0.149 0.000 0.675 142 V HN 0.717 nan 8.190 nan 0.000 0.461 143 Y N 1.034 121.261 120.300 -0.122 0.000 2.133 143 Y HA -0.199 4.350 4.550 -0.002 0.000 0.287 143 Y C 2.773 178.523 175.900 -0.250 0.000 1.134 143 Y CA 1.996 59.871 58.100 -0.376 0.000 1.133 143 Y CB -0.415 37.515 38.460 -0.883 0.000 0.987 143 Y HN 0.161 nan 8.280 nan 0.000 0.502 144 S N -0.261 115.353 115.700 -0.143 0.000 2.348 144 S HA -0.203 4.267 4.470 -0.001 0.000 0.221 144 S C 2.145 176.671 174.600 -0.124 0.000 1.033 144 S CA 1.577 59.674 58.200 -0.173 0.000 1.010 144 S CB -0.624 62.581 63.200 0.008 0.000 0.891 144 S HN 0.544 nan 8.310 nan 0.000 0.442 145 S N -1.024 114.670 115.700 -0.009 0.000 2.400 145 S HA -0.088 4.382 4.470 -0.001 0.000 0.232 145 S C 1.156 175.888 174.600 0.220 0.000 1.025 145 S CA 1.184 59.432 58.200 0.081 0.000 0.993 145 S CB -0.082 63.175 63.200 0.096 0.000 0.808 145 S HN 0.782 nan 8.310 nan 0.000 0.478 146 W N -1.203 120.035 121.300 -0.104 0.000 5.194 146 W HA 0.187 4.849 4.660 0.002 0.000 0.160 146 W C 1.180 177.687 176.519 -0.020 0.000 1.096 146 W CA -0.083 57.237 57.345 -0.041 0.000 1.802 146 W CB -0.388 29.021 29.460 -0.084 0.000 0.525 146 W HN 0.122 nan 8.180 nan 0.000 1.087 147 M N 1.560 121.158 119.600 -0.003 0.000 2.229 147 M HA -0.149 4.331 4.480 -0.001 0.000 0.264 147 M C 1.978 178.083 176.300 -0.325 0.000 1.063 147 M CA 1.653 56.896 55.300 -0.096 0.000 1.114 147 M CB -0.593 32.040 32.600 0.054 0.000 1.387 147 M HN -0.100 nan 8.290 nan 0.000 0.420 148 K N 0.859 120.840 120.400 -0.697 0.000 2.074 148 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 148 K C 1.628 177.916 176.600 -0.519 0.000 1.048 148 K CA 2.044 57.776 56.287 -0.925 0.000 0.926 148 K CB 0.150 31.778 32.500 -1.453 0.000 0.713 148 K HN 0.210 nan 8.250 nan 0.000 0.444 149 E N -1.336 118.547 120.200 -0.528 0.000 2.276 149 E HA 0.011 4.361 4.350 -0.001 0.000 0.193 149 E C 1.221 177.364 176.600 -0.761 0.000 0.983 149 E CA 0.547 56.576 56.400 -0.619 0.000 0.861 149 E CB 0.113 29.370 29.700 -0.739 0.000 0.817 149 E HN 0.533 nan 8.360 nan 0.000 0.485 150 H N -1.274 117.478 119.070 -0.530 0.000 3.058 150 H HA 0.444 5.000 4.556 0.000 0.000 0.266 150 H C 1.226 176.427 175.328 -0.212 0.000 1.135 150 H CA 0.469 56.237 56.048 -0.468 0.000 1.174 150 H CB 1.264 30.495 29.762 -0.884 0.000 1.581 150 H HN 0.366 nan 8.280 nan 0.000 0.553 151 G N 0.324 109.085 108.800 -0.065 0.000 2.782 151 G HA2 0.086 4.045 3.960 -0.001 0.000 0.228 151 G HA3 0.086 4.045 3.960 -0.001 0.000 0.228 151 G C 0.043 175.001 174.900 0.098 0.000 1.372 151 G CA -0.185 44.934 45.100 0.030 0.000 0.862 151 G HN 0.801 nan 8.290 nan 0.000 0.547 152 G N -2.190 106.691 108.800 0.134 0.000 2.320 152 G HA2 0.703 4.662 3.960 -0.001 0.000 0.297 152 G HA3 0.703 4.662 3.960 -0.001 0.000 0.297 152 G C -0.743 174.288 174.900 0.219 0.000 1.344 152 G CA 0.824 46.027 45.100 0.173 0.000 0.851 152 G HN 2.235 nan 8.290 nan 0.000 0.567 153 S N -0.921 114.952 115.700 0.288 0.000 2.572 153 S HA 0.775 5.245 4.470 -0.001 0.000 0.274 153 S C -1.010 173.759 174.600 0.281 0.000 1.150 153 S CA -0.630 57.742 58.200 0.287 0.000 0.944 153 S CB 0.896 64.279 63.200 0.306 0.000 1.071 153 S HN 0.713 nan 8.310 nan 0.000 0.479 154 I N 3.781 124.477 120.570 0.210 0.000 2.545 154 I HA 0.567 4.736 4.170 -0.001 0.000 0.292 154 I C -1.045 175.152 176.117 0.133 0.000 1.040 154 I CA -0.942 60.471 61.300 0.188 0.000 1.068 154 I CB 2.287 40.415 38.000 0.213 0.000 1.251 154 I HN 0.329 nan 8.210 nan 0.000 0.424 155 V N 5.361 125.339 119.914 0.107 0.000 2.531 155 V HA 0.405 4.524 4.120 -0.001 0.000 0.301 155 V C -0.532 175.608 176.094 0.077 0.000 1.034 155 V CA -0.813 61.535 62.300 0.079 0.000 0.865 155 V CB 1.951 33.804 31.823 0.050 0.000 0.995 155 V HN 0.628 nan 8.190 nan 0.000 0.424 156 N N 4.780 123.524 118.700 0.074 0.000 2.419 156 N HA 0.476 5.216 4.740 -0.001 0.000 0.277 156 N C -0.823 174.715 175.510 0.046 0.000 1.006 156 N CA -0.532 52.557 53.050 0.065 0.000 0.923 156 N CB 2.137 40.667 38.487 0.072 0.000 1.140 156 N HN 0.402 nan 8.380 nan 0.000 0.488 157 I N 4.326 124.920 120.570 0.040 0.000 2.297 157 I HA 0.321 4.490 4.170 -0.001 0.000 0.291 157 I C 1.065 177.195 176.117 0.022 0.000 1.033 157 I CA -0.392 60.926 61.300 0.029 0.000 1.253 157 I CB -0.114 37.906 38.000 0.034 0.000 1.396 157 I HN 0.494 nan 8.210 nan 0.000 0.476 158 I N 5.896 126.471 120.570 0.008 0.000 4.317 158 I HA 0.857 5.026 4.170 -0.001 0.000 0.222 158 I C -0.285 175.831 176.117 -0.000 0.000 1.154 158 I CA -0.837 60.466 61.300 0.004 0.000 1.457 158 I CB 1.658 39.654 38.000 -0.007 0.000 1.384 158 I HN 0.239 nan 8.210 nan 0.000 0.453 159 V N -3.337 116.570 119.914 -0.012 0.000 3.130 159 V HA 0.673 4.793 4.120 -0.001 0.000 0.310 159 V C -2.945 173.098 176.094 -0.086 0.000 1.158 159 V CA -2.308 59.968 62.300 -0.040 0.000 1.029 159 V CB 0.941 32.748 31.823 -0.026 0.000 1.057 159 V HN 0.571 nan 8.190 nan 0.000 0.436 160 P HA 0.278 nan 4.420 nan 0.000 0.267 160 P C 0.533 177.764 177.300 -0.116 0.000 1.209 160 P CA 0.315 63.339 63.100 -0.126 0.000 0.763 160 P CB 0.685 32.314 31.700 -0.118 0.000 0.816 161 T N -0.569 113.936 114.554 -0.082 0.000 3.044 161 T HA 0.065 4.414 4.350 -0.001 0.000 0.260 161 T C 1.207 175.906 174.700 -0.002 0.000 1.019 161 T CA -0.271 61.815 62.100 -0.022 0.000 0.921 161 T CB -0.262 68.622 68.868 0.026 0.000 1.053 161 T HN 0.326 nan 8.240 nan 0.000 0.533 162 K N 2.106 122.492 120.400 -0.023 0.000 2.147 162 K HA 0.180 4.500 4.320 -0.001 0.000 0.205 162 K C 1.839 178.444 176.600 0.008 0.000 1.049 162 K CA 1.287 57.576 56.287 0.003 0.000 0.936 162 K CB -0.315 32.182 32.500 -0.005 0.000 0.722 162 K HN 0.304 nan 8.250 nan 0.000 0.446 163 A N 1.285 124.100 122.820 -0.007 0.000 2.610 163 A HA 0.494 4.813 4.320 -0.001 0.000 0.286 163 A C 0.715 178.311 177.584 0.019 0.000 1.306 163 A CA 0.048 52.087 52.037 0.003 0.000 0.942 163 A CB -0.558 18.436 19.000 -0.010 0.000 1.112 163 A HN 0.596 nan 8.150 nan 0.000 0.527 164 G N -0.488 108.334 108.800 0.038 0.000 2.698 164 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.233 164 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.233 164 G C -0.209 174.777 174.900 0.143 0.000 1.352 164 G CA 0.084 45.237 45.100 0.089 0.000 0.879 164 G HN 1.101 nan 8.290 nan 0.000 0.567 165 F N 1.553 121.507 119.950 0.006 0.000 2.946 165 F HA 0.394 4.920 4.527 -0.001 0.000 0.375 165 F C -2.167 173.632 175.800 -0.001 0.000 1.320 165 F CA -1.733 56.269 58.000 0.003 0.000 1.181 165 F CB 1.729 40.726 39.000 -0.004 0.000 2.051 165 F HN 0.396 nan 8.300 nan 0.000 0.622 166 P HA 0.092 nan 4.420 nan 0.000 0.265 166 P C 0.569 177.962 177.300 0.154 0.000 1.193 166 P CA 0.602 63.789 63.100 0.145 0.000 0.765 166 P CB 1.172 32.934 31.700 0.103 0.000 0.823 167 L N -0.212 121.015 121.223 0.006 0.000 5.044 167 L HA -0.262 4.077 4.340 -0.001 0.000 0.412 167 L C 0.446 177.170 176.870 -0.243 0.000 0.971 167 L CA 1.129 55.934 54.840 -0.060 0.000 1.411 167 L CB -2.168 39.911 42.059 0.034 0.000 1.884 167 L HN 0.577 nan 8.230 nan 0.000 0.631 168 A N -0.500 122.037 122.820 -0.471 0.000 3.422 168 A HA 0.548 4.868 4.320 -0.001 0.000 0.271 168 A C 0.428 177.726 177.584 -0.478 0.000 1.104 168 A CA 0.395 51.996 52.037 -0.728 0.000 0.899 168 A CB 0.852 18.956 19.000 -1.494 0.000 1.309 168 A HN 0.034 nan 8.150 nan 0.000 0.580 169 V N 1.480 121.239 119.914 -0.260 0.000 2.392 169 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 169 V C 2.465 178.572 176.094 0.023 0.000 1.059 169 V CA 3.253 65.523 62.300 -0.050 0.000 1.051 169 V CB -0.681 31.155 31.823 0.022 0.000 0.658 169 V HN 0.965 nan 8.190 nan 0.000 0.455 170 H N -0.577 118.351 119.070 -0.238 0.000 2.326 170 H HA -0.027 4.528 4.556 -0.001 0.000 0.301 170 H C 2.512 177.530 175.328 -0.516 0.000 1.081 170 H CA 1.872 57.588 56.048 -0.554 0.000 1.334 170 H CB -1.450 27.941 29.762 -0.619 0.000 1.385 170 H HN 0.448 nan 8.280 nan 0.000 0.504 171 S N 0.407 115.925 115.700 -0.303 0.000 2.368 171 S HA -0.079 4.391 4.470 -0.001 0.000 0.225 171 S C 2.454 177.000 174.600 -0.090 0.000 1.030 171 S CA 1.306 59.301 58.200 -0.341 0.000 0.999 171 S CB -1.042 61.885 63.200 -0.454 0.000 0.844 171 S HN 0.724 nan 8.310 nan 0.000 0.459 172 G N 0.636 109.443 108.800 0.012 0.000 2.402 172 G HA2 0.016 3.976 3.960 -0.001 0.000 0.216 172 G HA3 0.016 3.976 3.960 -0.001 0.000 0.216 172 G C 1.700 176.635 174.900 0.059 0.000 1.162 172 G CA 0.886 46.096 45.100 0.184 0.000 0.777 172 G HN 0.691 nan 8.290 nan 0.000 0.539 173 A N 1.237 124.053 122.820 -0.006 0.000 1.902 173 A HA 0.226 4.545 4.320 -0.001 0.000 0.217 173 A C 2.818 180.353 177.584 -0.081 0.000 1.181 173 A CA 2.356 54.378 52.037 -0.025 0.000 0.623 173 A CB -0.816 18.173 19.000 -0.017 0.000 0.818 173 A HN 0.775 nan 8.150 nan 0.000 0.443 174 A N -0.591 122.129 122.820 -0.167 0.000 1.877 174 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 174 A C 2.199 179.737 177.584 -0.077 0.000 1.186 174 A CA 1.912 53.847 52.037 -0.170 0.000 0.620 174 A CB -0.373 18.480 19.000 -0.246 0.000 0.822 174 A HN 0.401 nan 8.150 nan 0.000 0.443 175 R N -0.218 120.260 120.500 -0.037 0.000 2.090 175 R HA 0.130 4.469 4.340 -0.001 0.000 0.228 175 R C 2.356 178.688 176.300 0.053 0.000 1.110 175 R CA 1.327 57.435 56.100 0.012 0.000 0.973 175 R CB -0.969 29.352 30.300 0.034 0.000 0.869 175 R HN 0.489 nan 8.270 nan 0.000 0.440 176 A N 0.027 122.883 122.820 0.061 0.000 1.908 176 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 176 A C 2.346 179.973 177.584 0.072 0.000 1.181 176 A CA 1.886 53.983 52.037 0.099 0.000 0.627 176 A CB -1.299 17.748 19.000 0.079 0.000 0.818 176 A HN 0.428 nan 8.150 nan 0.000 0.445 177 G N -0.743 108.066 108.800 0.015 0.000 2.422 177 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.218 177 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.218 177 G C 1.480 176.372 174.900 -0.013 0.000 1.146 177 G CA 1.200 46.287 45.100 -0.022 0.000 0.769 177 G HN 0.335 nan 8.290 nan 0.000 0.547 178 V N -0.158 119.766 119.914 0.017 0.000 2.427 178 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 178 V C 2.285 178.439 176.094 0.100 0.000 1.051 178 V CA 1.528 63.852 62.300 0.040 0.000 1.048 178 V CB -0.628 31.219 31.823 0.041 0.000 0.666 178 V HN 0.472 nan 8.190 nan 0.000 0.456 179 Y N 1.590 121.873 120.300 -0.027 0.000 2.181 179 Y HA -0.199 4.350 4.550 -0.001 0.000 0.288 179 Y C 2.551 178.429 175.900 -0.035 0.000 1.146 179 Y CA 1.701 59.786 58.100 -0.023 0.000 1.164 179 Y CB -0.700 37.751 38.460 -0.016 0.000 0.982 179 Y HN 0.281 nan 8.280 nan 0.000 0.515 180 N N 0.458 119.068 118.700 -0.151 0.000 2.120 180 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 180 N C 2.001 177.402 175.510 -0.181 0.000 1.024 180 N CA 1.430 54.335 53.050 -0.242 0.000 0.852 180 N CB -0.401 37.993 38.487 -0.156 0.000 1.003 180 N HN 0.441 nan 8.380 nan 0.000 0.424 181 L N 1.668 122.823 121.223 -0.114 0.000 2.079 181 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 181 L C 2.149 178.941 176.870 -0.131 0.000 1.081 181 L CA 1.755 56.524 54.840 -0.117 0.000 0.752 181 L CB -1.252 40.769 42.059 -0.064 0.000 0.896 181 L HN 0.108 nan 8.230 nan 0.000 0.433 182 T N -0.377 114.135 114.554 -0.071 0.000 2.708 182 T HA -0.203 4.147 4.350 -0.001 0.000 0.266 182 T C 1.872 176.515 174.700 -0.095 0.000 1.037 182 T CA 1.888 63.965 62.100 -0.038 0.000 1.146 182 T CB -0.134 68.790 68.868 0.093 0.000 0.865 182 T HN 0.395 nan 8.240 nan 0.000 0.435 183 K N 0.873 121.175 120.400 -0.163 0.000 2.057 183 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 183 K C 2.816 179.317 176.600 -0.164 0.000 1.050 183 K CA 1.269 57.451 56.287 -0.175 0.000 0.935 183 K CB -0.159 32.184 32.500 -0.262 0.000 0.715 183 K HN 0.147 nan 8.250 nan 0.000 0.439 184 S N 1.640 117.227 115.700 -0.188 0.000 2.348 184 S HA -0.090 4.380 4.470 -0.001 0.000 0.221 184 S C 1.965 176.407 174.600 -0.264 0.000 1.033 184 S CA 1.143 59.225 58.200 -0.198 0.000 1.010 184 S CB -0.284 62.797 63.200 -0.198 0.000 0.891 184 S HN 0.185 nan 8.310 nan 0.000 0.442 185 L N 1.232 122.235 121.223 -0.367 0.000 2.141 185 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 185 L C 2.770 179.445 176.870 -0.326 0.000 1.094 185 L CA 0.900 55.364 54.840 -0.627 0.000 0.763 185 L CB -0.794 40.753 42.059 -0.853 0.000 0.908 185 L HN 0.316 nan 8.230 nan 0.000 0.437 186 A N 0.488 123.215 122.820 -0.156 0.000 1.917 186 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 186 A C 2.262 179.830 177.584 -0.026 0.000 1.182 186 A CA 1.684 53.696 52.037 -0.043 0.000 0.633 186 A CB -0.608 18.369 19.000 -0.038 0.000 0.819 186 A HN 0.368 nan 8.150 nan 0.000 0.448 187 L N -1.507 119.675 121.223 -0.068 0.000 2.049 187 L HA -0.110 4.229 4.340 -0.001 0.000 0.203 187 L C 2.688 179.553 176.870 -0.009 0.000 1.074 187 L CA 1.568 56.385 54.840 -0.039 0.000 0.749 187 L CB -0.526 41.498 42.059 -0.058 0.000 0.907 187 L HN 0.516 nan 8.230 nan 0.000 0.439 188 E N -0.445 119.711 120.200 -0.074 0.000 2.153 188 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 188 E C 1.455 178.191 176.600 0.228 0.000 0.988 188 E CA 1.217 57.605 56.400 -0.020 0.000 0.811 188 E CB 0.111 29.688 29.700 -0.205 0.000 0.746 188 E HN 0.444 nan 8.360 nan 0.000 0.466 189 W N -0.691 120.596 121.300 -0.021 0.000 3.239 189 W HA 0.423 5.082 4.660 -0.001 0.000 0.348 189 W C 1.624 178.180 176.519 0.062 0.000 1.183 189 W CA -0.206 57.158 57.345 0.031 0.000 1.819 189 W CB -0.447 29.012 29.460 -0.001 0.000 1.091 189 W HN 0.099 nan 8.180 nan 0.000 0.629 190 A N 0.370 123.322 122.820 0.220 0.000 1.978 190 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 190 A C 2.023 179.684 177.584 0.128 0.000 1.170 190 A CA 2.103 54.224 52.037 0.141 0.000 0.636 190 A CB -1.151 17.896 19.000 0.078 0.000 0.810 190 A HN 0.379 nan 8.150 nan 0.000 0.448 191 C N -1.888 117.491 119.300 0.132 0.000 2.472 191 C HA 0.152 4.612 4.460 -0.001 0.000 0.278 191 C C 2.307 177.338 174.990 0.069 0.000 1.447 191 C CA 0.714 59.786 59.018 0.091 0.000 1.773 191 C CB -1.465 26.324 27.740 0.083 0.000 1.793 191 C HN 0.395 nan 8.230 nan 0.000 0.544 192 S N 0.153 115.911 115.700 0.097 0.000 2.575 192 S HA 0.389 4.858 4.470 -0.001 0.000 0.215 192 S C 1.583 176.208 174.600 0.041 0.000 0.966 192 S CA 0.850 59.071 58.200 0.035 0.000 0.911 192 S CB -0.154 63.063 63.200 0.029 0.000 0.780 192 S HN 1.338 nan 8.310 nan 0.000 0.514 193 G N 1.905 110.755 108.800 0.083 0.000 2.198 193 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 193 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 193 G C -0.047 174.923 174.900 0.117 0.000 1.042 193 G CA -0.039 45.113 45.100 0.087 0.000 0.791 193 G HN 0.500 nan 8.290 nan 0.000 0.502 194 I N -0.726 119.943 120.570 0.165 0.000 2.488 194 I HA 0.582 4.751 4.170 -0.001 0.000 0.299 194 I C 0.802 177.040 176.117 0.200 0.000 0.984 194 I CA -0.835 60.593 61.300 0.212 0.000 1.250 194 I CB 1.770 39.955 38.000 0.308 0.000 1.389 194 I HN 0.126 nan 8.210 nan 0.000 0.488 195 R N 6.561 127.178 120.500 0.195 0.000 2.625 195 R HA 0.572 4.912 4.340 -0.001 0.000 0.286 195 R C -1.844 174.542 176.300 0.143 0.000 1.406 195 R CA -0.327 55.859 56.100 0.144 0.000 1.052 195 R CB 0.765 31.140 30.300 0.125 0.000 1.203 195 R HN 0.621 nan 8.270 nan 0.000 0.502 196 I N 3.477 124.122 120.570 0.124 0.000 2.498 196 I HA 0.458 4.627 4.170 -0.001 0.000 0.290 196 I C -0.597 175.576 176.117 0.093 0.000 1.032 196 I CA -0.905 60.466 61.300 0.119 0.000 1.073 196 I CB 2.116 40.186 38.000 0.118 0.000 1.251 196 I HN 0.533 nan 8.210 nan 0.000 0.426 197 N N 4.032 122.791 118.700 0.098 0.000 2.610 197 N HA 0.537 5.277 4.740 -0.001 0.000 0.264 197 N C -1.693 173.873 175.510 0.092 0.000 1.348 197 N CA -0.386 52.723 53.050 0.098 0.000 0.819 197 N CB 2.444 40.984 38.487 0.089 0.000 1.521 197 N HN 0.421 nan 8.380 nan 0.000 0.497 198 C N 0.686 120.035 119.300 0.082 0.000 2.493 198 C HA 0.707 5.166 4.460 -0.001 0.000 0.326 198 C C -0.064 174.928 174.990 0.003 0.000 1.200 198 C CA -0.476 58.567 59.018 0.042 0.000 1.739 198 C CB 1.577 29.331 27.740 0.023 0.000 2.300 198 C HN 0.377 nan 8.230 nan 0.000 0.500 199 V N 2.259 122.173 119.914 0.000 0.000 2.588 199 V HA 0.731 4.850 4.120 -0.001 0.000 0.304 199 V C 0.034 176.114 176.094 -0.023 0.000 1.042 199 V CA -0.247 62.049 62.300 -0.006 0.000 0.877 199 V CB 1.718 33.552 31.823 0.019 0.000 0.996 199 V HN 1.022 nan 8.190 nan 0.000 0.425 200 A N 7.110 129.904 122.820 -0.043 0.000 2.802 200 A HA 0.736 5.056 4.320 -0.001 0.000 0.344 200 A C -2.618 174.947 177.584 -0.031 0.000 1.215 200 A CA -1.548 50.456 52.037 -0.054 0.000 0.821 200 A CB 0.349 19.285 19.000 -0.106 0.000 1.099 200 A HN 0.553 nan 8.150 nan 0.000 0.479 201 P HA 0.225 nan 4.420 nan 0.000 0.271 201 P C 0.741 178.045 177.300 0.007 0.000 1.218 201 P CA 0.492 63.601 63.100 0.015 0.000 0.780 201 P CB 1.370 33.096 31.700 0.044 0.000 0.901 202 G N 1.393 110.197 108.800 0.006 0.000 3.137 202 G HA2 0.283 4.243 3.960 -0.001 0.000 0.163 202 G HA3 0.283 4.243 3.960 -0.001 0.000 0.163 202 G C -0.562 174.368 174.900 0.049 0.000 1.602 202 G CA -0.427 44.669 45.100 -0.008 0.000 1.067 202 G HN 0.370 nan 8.290 nan 0.000 0.568 203 V N 1.806 121.741 119.914 0.035 0.000 2.405 203 V HA 0.290 4.409 4.120 -0.001 0.000 0.264 203 V C -0.453 175.740 176.094 0.165 0.000 1.048 203 V CA -0.095 62.257 62.300 0.087 0.000 0.966 203 V CB 0.462 32.244 31.823 -0.069 0.000 1.015 203 V HN 0.236 nan 8.190 nan 0.000 0.477 204 I N 5.415 126.154 120.570 0.281 0.000 2.436 204 I HA 0.298 4.467 4.170 -0.001 0.000 0.289 204 I C -0.431 175.907 176.117 0.368 0.000 1.010 204 I CA -1.049 60.409 61.300 0.264 0.000 1.098 204 I CB 1.623 39.727 38.000 0.173 0.000 1.266 204 I HN 0.613 nan 8.210 nan 0.000 0.434 205 Y N 6.863 127.279 120.300 0.194 0.000 2.402 205 Y HA 0.463 5.012 4.550 -0.001 0.000 0.333 205 Y C 0.289 176.178 175.900 -0.019 0.000 1.076 205 Y CA -0.077 58.051 58.100 0.046 0.000 1.299 205 Y CB 0.725 39.191 38.460 0.011 0.000 1.197 205 Y HN 0.672 nan 8.280 nan 0.000 0.517 206 S N 3.365 118.442 115.700 -1.039 0.000 2.565 206 S HA 0.275 4.745 4.470 -0.001 0.000 0.269 206 S C 0.047 174.053 174.600 -0.990 0.000 1.153 206 S CA -0.945 56.590 58.200 -1.108 0.000 0.835 206 S CB 1.737 64.691 63.200 -0.410 0.000 1.122 206 S HN 0.773 nan 8.310 nan 0.000 0.462 207 Q N 0.761 120.181 119.800 -0.633 0.000 2.061 207 Q HA -0.097 4.243 4.340 -0.001 0.000 0.204 207 Q C 1.715 177.599 176.000 -0.194 0.000 0.984 207 Q CA 2.405 58.032 55.803 -0.293 0.000 0.846 207 Q CB -0.767 27.899 28.738 -0.119 0.000 0.902 207 Q HN 0.863 nan 8.270 nan 0.000 0.421 208 T N 0.963 115.425 114.554 -0.153 0.000 2.708 208 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 208 T C 1.942 176.625 174.700 -0.028 0.000 1.037 208 T CA 1.302 63.362 62.100 -0.067 0.000 1.146 208 T CB -0.381 68.462 68.868 -0.043 0.000 0.865 208 T HN 0.432 nan 8.240 nan 0.000 0.435 209 A N 0.944 123.727 122.820 -0.061 0.000 1.908 209 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 209 A C 2.588 180.288 177.584 0.194 0.000 1.181 209 A CA 1.437 53.536 52.037 0.104 0.000 0.627 209 A CB -1.018 18.067 19.000 0.142 0.000 0.818 209 A HN 0.367 nan 8.150 nan 0.000 0.445 210 V N -0.241 119.581 119.914 -0.154 0.000 2.343 210 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 210 V C 2.465 178.664 176.094 0.175 0.000 1.051 210 V CA 2.280 64.521 62.300 -0.098 0.000 1.036 210 V CB -0.715 30.932 31.823 -0.294 0.000 0.654 210 V HN 0.702 nan 8.190 nan 0.000 0.451 211 E N 0.203 120.456 120.200 0.088 0.000 2.110 211 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 211 E C 2.032 178.720 176.600 0.147 0.000 0.988 211 E CA 1.081 57.541 56.400 0.101 0.000 0.804 211 E CB -0.070 29.657 29.700 0.044 0.000 0.745 211 E HN 0.552 nan 8.360 nan 0.000 0.458 212 N N -0.116 118.682 118.700 0.164 0.000 2.348 212 N HA -0.174 4.566 4.740 -0.001 0.000 0.185 212 N C 1.052 176.642 175.510 0.133 0.000 1.019 212 N CA 0.895 54.024 53.050 0.132 0.000 0.880 212 N CB -0.263 38.287 38.487 0.106 0.000 0.965 212 N HN 0.304 nan 8.380 nan 0.000 0.437 213 Y N 0.674 121.062 120.300 0.146 0.000 2.571 213 Y HA 0.036 4.585 4.550 -0.001 0.000 0.294 213 Y C 2.053 178.029 175.900 0.127 0.000 1.141 213 Y CA 0.515 58.695 58.100 0.135 0.000 1.308 213 Y CB -0.525 38.044 38.460 0.182 0.000 1.002 213 Y HN 0.079 nan 8.280 nan 0.000 0.551 214 G N -0.060 108.867 108.800 0.213 0.000 2.634 214 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.309 214 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.309 214 G C 1.502 176.499 174.900 0.162 0.000 1.265 214 G CA 0.731 45.913 45.100 0.136 0.000 0.998 214 G HN 0.291 nan 8.290 nan 0.000 0.551 215 S N -0.644 115.130 115.700 0.125 0.000 2.414 215 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 215 S C 1.247 175.712 174.600 -0.224 0.000 1.022 215 S CA 1.940 60.091 58.200 -0.081 0.000 0.958 215 S CB -0.129 62.995 63.200 -0.126 0.000 0.797 215 S HN 0.500 nan 8.310 nan 0.000 0.493 216 W N 1.363 122.766 121.300 0.172 0.000 2.862 216 W HA 0.453 5.112 4.660 -0.001 0.000 0.426 216 W C 1.701 178.378 176.519 0.262 0.000 0.950 216 W CA -0.740 56.721 57.345 0.193 0.000 2.150 216 W CB -0.635 28.934 29.460 0.181 0.000 1.161 216 W HN 0.226 nan 8.180 nan 0.000 0.696 217 G N 0.268 109.325 108.800 0.428 0.000 2.476 217 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.218 217 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.218 217 G C 1.444 176.647 174.900 0.504 0.000 1.164 217 G CA 1.681 47.067 45.100 0.477 0.000 0.768 217 G HN 0.263 nan 8.290 nan 0.000 0.560 218 Q N 0.308 120.317 119.800 0.348 0.000 2.084 218 Q HA -0.098 4.242 4.340 -0.001 0.000 0.202 218 Q C 3.055 179.257 176.000 0.336 0.000 0.978 218 Q CA 2.108 58.092 55.803 0.301 0.000 0.844 218 Q CB -0.783 28.066 28.738 0.185 0.000 0.898 218 Q HN 0.576 nan 8.270 nan 0.000 0.426 219 S N -0.051 115.874 115.700 0.376 0.000 2.368 219 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 219 S C 1.344 176.126 174.600 0.303 0.000 1.030 219 S CA 1.320 59.744 58.200 0.374 0.000 0.999 219 S CB -0.591 62.909 63.200 0.501 0.000 0.844 219 S HN 0.688 nan 8.310 nan 0.000 0.459 220 F N 1.580 121.642 119.950 0.187 0.000 2.069 220 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 220 F C 1.717 177.451 175.800 -0.111 0.000 1.113 220 F CA 1.437 59.427 58.000 -0.017 0.000 1.214 220 F CB -0.549 38.351 39.000 -0.168 0.000 0.978 220 F HN 0.154 nan 8.300 nan 0.000 0.474 221 F N 0.844 120.752 119.950 -0.071 0.000 2.186 221 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 221 F C 2.460 178.198 175.800 -0.104 0.000 1.090 221 F CA 1.628 59.541 58.000 -0.146 0.000 1.307 221 F CB -0.708 38.335 39.000 0.071 0.000 1.019 221 F HN 0.022 nan 8.300 nan 0.000 0.489 222 E N -0.350 119.958 120.200 0.180 0.000 2.051 222 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 222 E C 2.424 179.099 176.600 0.125 0.000 0.991 222 E CA 1.139 57.649 56.400 0.182 0.000 0.799 222 E CB -0.513 29.356 29.700 0.281 0.000 0.748 222 E HN 0.421 nan 8.360 nan 0.000 0.449 223 G N -0.528 108.266 108.800 -0.011 0.000 2.880 223 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.209 223 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.209 223 G C 1.413 175.986 174.900 -0.546 0.000 1.157 223 G CA -0.013 44.879 45.100 -0.346 0.000 0.779 223 G HN 0.080 nan 8.290 nan 0.000 0.539 224 S N 0.774 116.172 115.700 -0.503 0.000 2.442 224 S HA -0.113 4.356 4.470 -0.001 0.000 0.236 224 S C 1.899 176.233 174.600 -0.442 0.000 1.007 224 S CA 1.191 59.028 58.200 -0.605 0.000 0.965 224 S CB -0.377 62.303 63.200 -0.867 0.000 0.773 224 S HN 0.660 nan 8.310 nan 0.000 0.504 225 F N 1.891 121.606 119.950 -0.392 0.000 2.216 225 F HA -0.093 4.433 4.527 -0.001 0.000 0.300 225 F C 2.012 177.627 175.800 -0.307 0.000 1.085 225 F CA 0.954 58.755 58.000 -0.330 0.000 1.326 225 F CB -0.865 37.947 39.000 -0.312 0.000 1.027 225 F HN 0.127 nan 8.300 nan 0.000 0.497 226 Q N 0.696 119.645 119.800 -1.418 0.000 2.226 226 Q HA -0.105 4.235 4.340 -0.001 0.000 0.204 226 Q C 1.156 176.915 176.000 -0.402 0.000 0.975 226 Q CA 1.092 56.281 55.803 -1.022 0.000 0.866 226 Q CB -0.168 27.960 28.738 -1.016 0.000 0.915 226 Q HN 0.411 nan 8.270 nan 0.000 0.440 227 K N 0.139 120.340 120.400 -0.331 0.000 2.410 227 K HA 0.252 4.572 4.320 -0.001 0.000 0.200 227 K C 0.078 176.701 176.600 0.038 0.000 1.023 227 K CA 0.188 56.398 56.287 -0.127 0.000 1.149 227 K CB 0.621 32.998 32.500 -0.205 0.000 0.859 227 K HN 0.182 nan 8.250 nan 0.000 0.514 228 I N 1.372 121.885 120.570 -0.095 0.000 2.466 228 I HA 0.174 4.343 4.170 -0.001 0.000 0.289 228 I C -1.850 174.031 176.117 -0.393 0.000 1.026 228 I CA -2.510 58.666 61.300 -0.207 0.000 1.078 228 I CB 2.408 40.262 38.000 -0.244 0.000 1.249 228 I HN -0.269 nan 8.210 nan 0.000 0.429 229 P HA -0.213 nan 4.420 nan 0.000 0.217 229 P C 1.359 178.417 177.300 -0.403 0.000 1.148 229 P CA 1.193 63.945 63.100 -0.579 0.000 0.828 229 P CB 0.264 31.648 31.700 -0.526 0.000 0.783 230 A N -0.605 121.768 122.820 -0.744 0.000 2.067 230 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 230 A C 0.946 178.231 177.584 -0.497 0.000 1.158 230 A CA 1.011 52.386 52.037 -1.102 0.000 0.661 230 A CB -0.847 17.047 19.000 -1.844 0.000 0.801 230 A HN 0.033 nan 8.150 nan 0.000 0.452 231 K N -1.201 118.979 120.400 -0.367 0.000 3.069 231 K HA -0.201 4.118 4.320 -0.001 0.000 0.267 231 K C -0.068 176.456 176.600 -0.127 0.000 1.082 231 K CA 1.650 57.817 56.287 -0.199 0.000 0.782 231 K CB -1.947 30.330 32.500 -0.371 0.000 1.230 231 K HN 0.994 nan 8.250 nan 0.000 0.488 232 R N -1.274 119.123 120.500 -0.173 0.000 2.734 232 R HA 0.629 4.968 4.340 -0.001 0.000 0.271 232 R C 0.516 176.754 176.300 -0.104 0.000 1.021 232 R CA -1.136 54.902 56.100 -0.103 0.000 0.893 232 R CB 1.062 31.298 30.300 -0.105 0.000 1.244 232 R HN 0.071 nan 8.270 nan 0.000 0.464 233 I N -0.634 119.913 120.570 -0.040 0.000 3.211 233 I HA 0.649 4.819 4.170 -0.001 0.000 0.297 233 I C 0.219 176.354 176.117 0.031 0.000 1.095 233 I CA -0.475 60.822 61.300 -0.004 0.000 1.239 233 I CB 0.832 38.879 38.000 0.079 0.000 1.455 233 I HN 0.731 nan 8.210 nan 0.000 0.630 234 G N 1.196 110.041 108.800 0.074 0.000 2.552 234 G HA2 0.620 4.579 3.960 -0.001 0.000 0.318 234 G HA3 0.620 4.579 3.960 -0.001 0.000 0.318 234 G C -0.600 174.391 174.900 0.152 0.000 1.240 234 G CA -0.439 44.719 45.100 0.097 0.000 1.002 234 G HN 0.930 nan 8.290 nan 0.000 0.493 235 V N -2.987 117.011 119.914 0.139 0.000 2.914 235 V HA 0.586 4.705 4.120 -0.001 0.000 0.314 235 V C -2.209 173.953 176.094 0.113 0.000 1.084 235 V CA -2.113 60.277 62.300 0.150 0.000 0.963 235 V CB 2.074 33.983 31.823 0.143 0.000 1.025 235 V HN 0.437 nan 8.190 nan 0.000 0.432 236 P HA -0.078 nan 4.420 nan 0.000 0.219 236 P C 1.029 178.368 177.300 0.066 0.000 1.146 236 P CA 1.346 64.487 63.100 0.067 0.000 0.808 236 P CB 0.223 31.947 31.700 0.040 0.000 0.779 237 E N -0.454 119.788 120.200 0.070 0.000 2.338 237 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 237 E C 1.613 178.271 176.600 0.097 0.000 1.007 237 E CA 0.751 57.192 56.400 0.070 0.000 0.849 237 E CB -0.691 29.042 29.700 0.056 0.000 0.774 237 E HN 0.447 nan 8.360 nan 0.000 0.506 238 E N -0.254 120.008 120.200 0.103 0.000 2.358 238 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 238 E C 1.412 178.064 176.600 0.087 0.000 1.010 238 E CA 0.511 56.977 56.400 0.110 0.000 0.856 238 E CB 0.368 30.138 29.700 0.116 0.000 0.795 238 E HN 0.128 nan 8.360 nan 0.000 0.504 239 V N 0.592 120.551 119.914 0.076 0.000 2.672 239 V HA -0.147 3.972 4.120 -0.001 0.000 0.242 239 V C 2.398 178.527 176.094 0.058 0.000 1.059 239 V CA 1.454 63.791 62.300 0.061 0.000 1.081 239 V CB 0.089 31.946 31.823 0.057 0.000 0.752 239 V HN 0.285 nan 8.190 nan 0.000 0.472 240 S N -0.246 115.489 115.700 0.059 0.000 2.399 240 S HA -0.217 4.252 4.470 -0.001 0.000 0.231 240 S C 2.142 176.779 174.600 0.062 0.000 1.022 240 S CA 1.794 60.023 58.200 0.050 0.000 0.983 240 S CB -0.573 62.650 63.200 0.039 0.000 0.803 240 S HN 0.432 nan 8.310 nan 0.000 0.480 241 S N 0.521 116.274 115.700 0.088 0.000 2.370 241 S HA -0.071 4.398 4.470 -0.001 0.000 0.226 241 S C 1.843 176.514 174.600 0.120 0.000 1.033 241 S CA 1.341 59.613 58.200 0.120 0.000 1.011 241 S CB -0.698 62.602 63.200 0.166 0.000 0.852 241 S HN 0.495 nan 8.310 nan 0.000 0.457 242 V N 1.089 121.056 119.914 0.088 0.000 2.591 242 V HA -0.008 4.111 4.120 -0.001 0.000 0.249 242 V C 2.119 178.290 176.094 0.129 0.000 1.053 242 V CA 1.572 63.930 62.300 0.096 0.000 1.068 242 V CB -0.232 31.612 31.823 0.036 0.000 0.689 242 V HN 0.424 nan 8.190 nan 0.000 0.462 243 V N -0.461 119.499 119.914 0.077 0.000 2.295 243 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 243 V C 2.614 178.714 176.094 0.009 0.000 1.049 243 V CA 2.494 64.820 62.300 0.043 0.000 1.024 243 V CB -0.883 30.953 31.823 0.022 0.000 0.648 243 V HN 0.707 nan 8.190 nan 0.000 0.447 244 C N -0.747 118.560 119.300 0.012 0.000 2.440 244 C HA -0.120 4.339 4.460 -0.001 0.000 0.278 244 C C 2.548 177.522 174.990 -0.027 0.000 1.295 244 C CA 0.826 59.812 59.018 -0.055 0.000 1.738 244 C CB -1.218 26.510 27.740 -0.020 0.000 1.987 244 C HN 0.655 nan 8.230 nan 0.000 0.492 245 F N 1.431 121.355 119.950 -0.044 0.000 2.095 245 F HA -0.158 4.369 4.527 0.000 0.000 0.298 245 F C 2.070 177.852 175.800 -0.030 0.000 1.104 245 F CA 1.672 59.658 58.000 -0.023 0.000 1.232 245 F CB -0.312 38.690 39.000 0.003 0.000 0.987 245 F HN 0.109 nan 8.300 nan 0.000 0.475 246 L N -0.420 120.869 121.223 0.110 0.000 2.217 246 L HA -0.161 4.179 4.340 -0.001 0.000 0.211 246 L C 2.287 179.109 176.870 -0.079 0.000 1.107 246 L CA 0.590 55.455 54.840 0.042 0.000 0.783 246 L CB -0.482 41.644 42.059 0.112 0.000 0.919 246 L HN 0.245 nan 8.230 nan 0.000 0.442 247 L N -0.801 120.321 121.223 -0.169 0.000 2.109 247 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 247 L C 1.749 178.438 176.870 -0.302 0.000 1.086 247 L CA 0.225 54.872 54.840 -0.320 0.000 0.760 247 L CB -0.281 41.365 42.059 -0.689 0.000 0.910 247 L HN 0.323 nan 8.230 nan 0.000 0.437 248 S N -0.525 114.999 115.700 -0.293 0.000 2.608 248 S HA 0.152 4.621 4.470 -0.001 0.000 0.261 248 S C -1.773 172.749 174.600 -0.129 0.000 1.314 248 S CA -1.079 57.011 58.200 -0.183 0.000 0.992 248 S CB 0.546 63.616 63.200 -0.218 0.000 0.935 248 S HN -0.102 nan 8.310 nan 0.000 0.564 249 P HA 0.153 nan 4.420 nan 0.000 0.239 249 P C 1.105 178.335 177.300 -0.118 0.000 1.184 249 P CA 0.864 63.939 63.100 -0.041 0.000 0.760 249 P CB -0.311 31.393 31.700 0.008 0.000 0.884 250 A N 0.513 123.172 122.820 -0.268 0.000 2.019 250 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 250 A C 1.951 179.322 177.584 -0.355 0.000 1.164 250 A CA 1.668 53.489 52.037 -0.360 0.000 0.644 250 A CB -1.119 17.483 19.000 -0.663 0.000 0.805 250 A HN 0.237 nan 8.150 nan 0.000 0.449 251 A N 0.163 122.749 122.820 -0.390 0.000 2.577 251 A HA 0.407 4.726 4.320 -0.001 0.000 0.280 251 A C 1.726 179.316 177.584 0.009 0.000 1.331 251 A CA 0.743 52.686 52.037 -0.156 0.000 0.935 251 A CB -0.739 18.155 19.000 -0.178 0.000 1.082 251 A HN 0.729 nan 8.150 nan 0.000 0.525 252 S N -1.122 114.599 115.700 0.036 0.000 2.419 252 S HA -0.113 4.356 4.470 -0.001 0.000 0.235 252 S C 0.953 175.688 174.600 0.224 0.000 1.019 252 S CA 1.103 59.367 58.200 0.107 0.000 0.982 252 S CB -0.438 62.814 63.200 0.087 0.000 0.789 252 S HN 0.471 nan 8.310 nan 0.000 0.490 253 F N 1.581 121.549 119.950 0.031 0.000 2.647 253 F HA 0.545 5.071 4.527 -0.002 0.000 0.300 253 F C -0.207 175.625 175.800 0.054 0.000 1.106 253 F CA -1.787 56.238 58.000 0.043 0.000 1.313 253 F CB 0.193 39.218 39.000 0.041 0.000 1.007 253 F HN 0.053 nan 8.300 nan 0.000 0.536 254 I N 0.465 121.093 120.570 0.097 0.000 2.355 254 I HA 0.313 4.482 4.170 -0.001 0.000 0.288 254 I C 0.046 176.179 176.117 0.027 0.000 0.999 254 I CA -0.263 61.067 61.300 0.050 0.000 1.163 254 I CB 1.619 39.687 38.000 0.113 0.000 1.316 254 I HN -0.150 nan 8.210 nan 0.000 0.454 255 T N 3.411 117.957 114.554 -0.013 0.000 2.900 255 T HA 0.565 4.915 4.350 -0.001 0.000 0.303 255 T C 0.457 175.163 174.700 0.010 0.000 1.142 255 T CA 0.332 62.437 62.100 0.009 0.000 1.007 255 T CB 1.584 70.451 68.868 -0.001 0.000 1.156 255 T HN 0.945 nan 8.240 nan 0.000 0.490 256 G N 2.563 111.384 108.800 0.035 0.000 2.153 256 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.252 256 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.252 256 G C -0.036 174.927 174.900 0.106 0.000 0.994 256 G CA 0.197 45.320 45.100 0.039 0.000 0.698 256 G HN 0.692 nan 8.290 nan 0.000 0.521 257 Q N -0.158 119.712 119.800 0.118 0.000 2.215 257 Q HA 0.732 5.071 4.340 -0.001 0.000 0.256 257 Q C -0.175 175.909 176.000 0.139 0.000 0.972 257 Q CA -0.322 55.562 55.803 0.135 0.000 0.889 257 Q CB 1.885 30.675 28.738 0.086 0.000 1.281 257 Q HN 0.280 nan 8.270 nan 0.000 0.456 258 S N 0.139 115.877 115.700 0.063 0.000 2.526 258 S HA 0.678 5.148 4.470 -0.001 0.000 0.293 258 S C -1.219 173.334 174.600 -0.078 0.000 1.092 258 S CA -0.561 57.578 58.200 -0.101 0.000 0.980 258 S CB 1.106 64.011 63.200 -0.492 0.000 1.048 258 S HN 0.287 nan 8.310 nan 0.000 0.483 259 V N 4.198 124.074 119.914 -0.064 0.000 2.531 259 V HA 0.435 4.555 4.120 -0.001 0.000 0.301 259 V C -1.024 175.035 176.094 -0.057 0.000 1.034 259 V CA -0.961 61.312 62.300 -0.044 0.000 0.865 259 V CB 1.932 33.747 31.823 -0.013 0.000 0.995 259 V HN 0.817 nan 8.190 nan 0.000 0.424 260 D N 3.196 123.561 120.400 -0.059 0.000 2.264 260 D HA 0.374 5.013 4.640 -0.001 0.000 0.250 260 D C -0.199 176.086 176.300 -0.026 0.000 1.113 260 D CA -0.021 53.946 54.000 -0.055 0.000 0.871 260 D CB 2.097 42.859 40.800 -0.064 0.000 1.167 260 D HN 0.268 nan 8.370 nan 0.000 0.447 261 V N 3.369 123.273 119.914 -0.016 0.000 2.225 261 V HA 0.168 4.287 4.120 -0.001 0.000 0.264 261 V C 0.031 176.126 176.094 0.000 0.000 1.067 261 V CA -0.449 61.856 62.300 0.008 0.000 0.903 261 V CB 0.490 32.327 31.823 0.022 0.000 1.136 261 V HN 0.544 nan 8.190 nan 0.000 0.456 262 D N 1.490 121.878 120.400 -0.020 0.000 2.602 262 D HA 0.139 4.778 4.640 -0.001 0.000 0.265 262 D C 1.267 177.498 176.300 -0.115 0.000 1.454 262 D CA 0.288 54.255 54.000 -0.055 0.000 0.795 262 D CB 0.319 41.082 40.800 -0.062 0.000 1.140 262 D HN 0.545 nan 8.370 nan 0.000 0.486 263 G N 0.576 109.301 108.800 -0.125 0.000 2.269 263 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.277 263 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.277 263 G C 1.270 175.967 174.900 -0.339 0.000 1.008 263 G CA 0.869 45.775 45.100 -0.323 0.000 0.774 263 G HN 1.507 nan 8.290 nan 0.000 0.511 264 G N -1.109 107.594 108.800 -0.162 0.000 2.141 264 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.242 264 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.242 264 G C 1.063 175.907 174.900 -0.094 0.000 0.982 264 G CA 1.284 46.313 45.100 -0.117 0.000 0.662 264 G HN 1.180 nan 8.290 nan 0.000 0.527 265 R N 1.105 121.544 120.500 -0.100 0.000 2.091 265 R HA -0.109 4.231 4.340 -0.001 0.000 0.238 265 R C 2.815 179.109 176.300 -0.010 0.000 1.136 265 R CA 2.509 58.580 56.100 -0.048 0.000 0.959 265 R CB -0.341 29.909 30.300 -0.083 0.000 0.856 265 R HN 0.784 nan 8.270 nan 0.000 0.437 266 S N -0.417 115.260 115.700 -0.038 0.000 2.561 266 S HA 0.015 4.484 4.470 -0.001 0.000 0.225 266 S C 1.678 176.275 174.600 -0.006 0.000 0.977 266 S CA 0.342 58.519 58.200 -0.038 0.000 0.926 266 S CB 0.056 63.218 63.200 -0.062 0.000 0.769 266 S HN 0.368 nan 8.310 nan 0.000 0.533 267 L N -0.174 121.062 121.223 0.020 0.000 2.585 267 L HA 0.324 4.664 4.340 -0.001 0.000 0.226 267 L C 0.348 177.287 176.870 0.115 0.000 1.113 267 L CA 0.058 54.925 54.840 0.044 0.000 0.876 267 L CB -0.012 42.064 42.059 0.029 0.000 1.072 267 L HN 0.333 nan 8.230 nan 0.000 0.468 268 Y N 2.517 122.780 120.300 -0.061 0.000 2.751 268 Y HA 0.229 4.779 4.550 -0.001 0.000 0.333 268 Y C 0.643 176.489 175.900 -0.089 0.000 1.122 268 Y CA -1.722 56.342 58.100 -0.061 0.000 1.367 268 Y CB -0.407 37.994 38.460 -0.100 0.000 1.242 268 Y HN -0.000 nan 8.280 nan 0.000 0.505 269 T N 0.369 114.903 114.554 -0.033 0.000 2.899 269 T HA 0.169 4.518 4.350 -0.001 0.000 0.284 269 T C 1.201 175.760 174.700 -0.234 0.000 1.004 269 T CA -0.453 61.574 62.100 -0.123 0.000 1.043 269 T CB 0.821 69.691 68.868 0.004 0.000 1.013 269 T HN 0.633 nan 8.240 nan 0.000 0.518 270 H N 0.890 119.853 119.070 -0.179 0.000 2.489 270 H HA -0.072 4.484 4.556 -0.001 0.000 0.293 270 H C 2.446 177.715 175.328 -0.098 0.000 1.066 270 H CA 1.784 57.720 56.048 -0.186 0.000 1.305 270 H CB -0.112 29.568 29.762 -0.136 0.000 1.386 270 H HN 0.830 nan 8.280 nan 0.000 0.551 271 S N -0.518 115.229 115.700 0.078 0.000 2.507 271 S HA -0.116 4.353 4.470 -0.001 0.000 0.235 271 S C 0.511 175.203 174.600 0.153 0.000 0.988 271 S CA 0.359 58.613 58.200 0.090 0.000 0.944 271 S CB -0.287 62.961 63.200 0.080 0.000 0.762 271 S HN 0.355 nan 8.310 nan 0.000 0.526 272 Y N 0.864 121.168 120.300 0.006 0.000 2.545 272 Y HA 0.664 5.213 4.550 -0.001 0.000 0.348 272 Y C -1.016 174.937 175.900 0.089 0.000 1.002 272 Y CA -1.504 56.629 58.100 0.056 0.000 1.039 272 Y CB 1.881 40.397 38.460 0.093 0.000 1.271 272 Y HN 0.098 nan 8.280 nan 0.000 0.467 273 E N 2.907 122.659 120.200 -0.747 0.000 2.241 273 E HA 0.573 4.922 4.350 -0.001 0.000 0.263 273 E C -2.006 174.268 176.600 -0.543 0.000 0.882 273 E CA -0.633 55.538 56.400 -0.382 0.000 0.769 273 E CB 1.607 31.162 29.700 -0.241 0.000 1.185 273 E HN 0.489 nan 8.360 nan 0.000 0.415 274 V N 6.840 126.683 119.914 -0.119 0.000 2.465 274 V HA 0.430 4.549 4.120 -0.001 0.000 0.279 274 V C -1.850 174.235 176.094 -0.014 0.000 1.045 274 V CA -1.503 60.741 62.300 -0.093 0.000 0.938 274 V CB 1.082 32.813 31.823 -0.154 0.000 0.986 274 V HN 0.716 nan 8.190 nan 0.000 0.467 275 P HA 0.149 nan 4.420 nan 0.000 0.275 275 P C -0.646 176.742 177.300 0.146 0.000 1.228 275 P CA -0.338 62.798 63.100 0.060 0.000 0.786 275 P CB 0.751 32.484 31.700 0.056 0.000 0.927 276 D N 1.787 122.259 120.400 0.119 0.000 2.443 276 D HA 0.046 4.685 4.640 -0.001 0.000 0.239 276 D C -0.024 176.380 176.300 0.173 0.000 1.136 276 D CA 0.848 54.929 54.000 0.136 0.000 0.879 276 D CB 0.273 41.179 40.800 0.177 0.000 1.195 276 D HN 0.506 nan 8.370 nan 0.000 0.443 277 H N 0.221 119.335 119.070 0.074 0.000 3.014 277 H HA 0.297 4.852 4.556 -0.001 0.000 0.337 277 H C -1.312 174.049 175.328 0.055 0.000 1.320 277 H CA -0.805 55.278 56.048 0.059 0.000 1.128 277 H CB 0.939 30.740 29.762 0.065 0.000 1.862 277 H HN 0.293 nan 8.280 nan 0.000 0.536 278 D N 0.821 121.274 120.400 0.088 0.000 2.772 278 D HA 0.125 4.764 4.640 -0.001 0.000 0.272 278 D C 0.180 176.587 176.300 0.178 0.000 1.314 278 D CA -0.207 53.818 54.000 0.041 0.000 0.835 278 D CB 0.165 40.969 40.800 0.006 0.000 1.080 278 D HN 0.372 nan 8.370 nan 0.000 0.482 279 N N -0.246 118.715 118.700 0.435 0.000 2.236 279 N HA -0.030 4.709 4.740 -0.001 0.000 0.196 279 N C 0.357 176.033 175.510 0.277 0.000 1.114 279 N CA -0.218 53.012 53.050 0.300 0.000 0.859 279 N CB 0.731 39.337 38.487 0.200 0.000 0.982 279 N HN 0.391 nan 8.380 nan 0.000 0.493 280 W N 4.569 125.980 121.300 0.185 0.000 2.181 280 W HA 0.105 4.764 4.660 -0.001 0.000 0.335 280 W C -1.841 174.703 176.519 0.040 0.000 1.310 280 W CA -0.722 56.689 57.345 0.109 0.000 1.226 280 W CB 0.526 30.040 29.460 0.090 0.000 1.155 280 W HN 0.003 nan 8.180 nan 0.000 0.565 281 P HA 0.065 nan 4.420 nan 0.000 0.272 281 P C -1.086 176.172 177.300 -0.070 0.000 1.230 281 P CA 0.023 62.949 63.100 -0.290 0.000 0.788 281 P CB 0.736 32.171 31.700 -0.441 0.000 0.949 282 K N 0.251 120.639 120.400 -0.020 0.000 2.182 282 K HA 0.690 5.010 4.320 -0.001 0.000 0.262 282 K C 0.625 177.254 176.600 0.049 0.000 0.957 282 K CA -0.184 56.132 56.287 0.049 0.000 0.842 282 K CB 1.718 34.246 32.500 0.047 0.000 1.099 282 K HN 0.842 nan 8.250 nan 0.000 0.438 283 G N -0.066 108.798 108.800 0.105 0.000 3.259 283 G HA2 0.586 4.545 3.960 -0.001 0.000 0.193 283 G HA3 0.586 4.545 3.960 -0.001 0.000 0.193 283 G C -0.269 174.805 174.900 0.291 0.000 1.457 283 G CA -0.001 45.203 45.100 0.174 0.000 0.771 283 G HN 0.879 nan 8.290 nan 0.000 0.765 284 A N -0.846 122.191 122.820 0.363 0.000 2.386 284 A HA 0.640 4.959 4.320 -0.001 0.000 0.248 284 A C 1.121 178.771 177.584 0.109 0.000 1.082 284 A CA 1.278 53.440 52.037 0.207 0.000 0.789 284 A CB -0.489 18.633 19.000 0.203 0.000 1.025 284 A HN 2.574 nan 8.150 nan 0.000 0.490 285 G N 0.117 108.946 108.800 0.047 0.000 2.615 285 G HA2 0.110 4.070 3.960 -0.001 0.000 0.218 285 G HA3 0.110 4.070 3.960 -0.001 0.000 0.218 285 G C -0.726 174.202 174.900 0.047 0.000 1.339 285 G CA 0.237 45.366 45.100 0.048 0.000 0.884 285 G HN 1.396 nan 8.290 nan 0.000 0.559 286 D N -0.113 120.319 120.400 0.053 0.000 2.549 286 D HA 0.536 5.176 4.640 -0.001 0.000 0.251 286 D C 1.220 177.545 176.300 0.041 0.000 1.153 286 D CA -0.654 53.370 54.000 0.041 0.000 0.861 286 D CB 0.920 41.740 40.800 0.034 0.000 1.207 286 D HN 0.406 nan 8.370 nan 0.000 0.543 287 L N 2.511 123.752 121.223 0.029 0.000 2.591 287 L HA 0.069 4.408 4.340 -0.001 0.000 0.228 287 L C 1.959 178.814 176.870 -0.025 0.000 1.133 287 L CA -0.089 54.759 54.840 0.013 0.000 0.880 287 L CB -0.093 41.981 42.059 0.025 0.000 1.033 287 L HN 0.282 nan 8.230 nan 0.000 0.450 288 S N 0.318 116.004 115.700 -0.023 0.000 2.368 288 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 288 S C 2.046 176.594 174.600 -0.085 0.000 1.044 288 S CA 1.611 59.785 58.200 -0.043 0.000 1.062 288 S CB -0.194 62.990 63.200 -0.026 0.000 0.931 288 S HN 0.260 nan 8.310 nan 0.000 0.440 289 V N 1.093 120.933 119.914 -0.124 0.000 2.307 289 V HA -0.101 4.019 4.120 -0.001 0.000 0.245 289 V C 2.319 178.236 176.094 -0.295 0.000 1.045 289 V CA 1.267 63.424 62.300 -0.239 0.000 1.024 289 V CB -0.755 30.833 31.823 -0.392 0.000 0.651 289 V HN 0.327 nan 8.190 nan 0.000 0.449 290 V N 0.050 119.799 119.914 -0.274 0.000 2.332 290 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 290 V C 2.718 178.716 176.094 -0.159 0.000 1.055 290 V CA 2.383 64.562 62.300 -0.202 0.000 1.038 290 V CB -0.696 31.070 31.823 -0.096 0.000 0.651 290 V HN 0.519 nan 8.190 nan 0.000 0.450 291 K N -0.489 119.833 120.400 -0.130 0.000 2.103 291 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 291 K C 2.545 179.065 176.600 -0.132 0.000 1.052 291 K CA 1.332 57.543 56.287 -0.128 0.000 0.945 291 K CB -0.724 31.724 32.500 -0.086 0.000 0.722 291 K HN 0.780 nan 8.250 nan 0.000 0.443 292 K N 0.698 121.027 120.400 -0.117 0.000 2.097 292 K HA 0.051 4.370 4.320 -0.001 0.000 0.205 292 K C 2.164 178.710 176.600 -0.091 0.000 1.050 292 K CA 1.907 58.137 56.287 -0.096 0.000 0.938 292 K CB -0.703 31.745 32.500 -0.086 0.000 0.718 292 K HN 0.345 nan 8.250 nan 0.000 0.442 293 M N 0.037 119.568 119.600 -0.115 0.000 2.108 293 M HA -0.177 4.303 4.480 -0.001 0.000 0.261 293 M C 2.551 178.820 176.300 -0.053 0.000 1.066 293 M CA 2.231 57.491 55.300 -0.067 0.000 1.107 293 M CB -0.078 32.473 32.600 -0.081 0.000 1.356 293 M HN 0.461 nan 8.290 nan 0.000 0.406 294 K N 0.411 120.702 120.400 -0.182 0.000 2.057 294 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 294 K C 2.049 178.536 176.600 -0.188 0.000 1.050 294 K CA 1.814 57.878 56.287 -0.371 0.000 0.935 294 K CB -0.079 32.035 32.500 -0.644 0.000 0.715 294 K HN 0.351 nan 8.250 nan 0.000 0.439 295 E N 0.433 120.556 120.200 -0.128 0.000 2.077 295 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 295 E C 1.905 178.502 176.600 -0.005 0.000 0.989 295 E CA 2.014 58.377 56.400 -0.062 0.000 0.800 295 E CB -1.501 28.165 29.700 -0.058 0.000 0.746 295 E HN 0.505 nan 8.360 nan 0.000 0.452 296 T N -0.180 114.379 114.554 0.009 0.000 2.684 296 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 296 T C 1.738 176.485 174.700 0.079 0.000 1.036 296 T CA 1.370 63.491 62.100 0.036 0.000 1.148 296 T CB -0.508 68.384 68.868 0.040 0.000 0.863 296 T HN 0.504 nan 8.240 nan 0.000 0.436 297 F N 1.975 121.928 119.950 0.005 0.000 2.095 297 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 297 F C 2.255 178.090 175.800 0.058 0.000 1.104 297 F CA 1.446 59.486 58.000 0.067 0.000 1.232 297 F CB -0.104 39.001 39.000 0.175 0.000 0.987 297 F HN -0.019 nan 8.300 nan 0.000 0.475 298 K N 0.068 120.593 120.400 0.209 0.000 2.103 298 K HA -0.150 4.169 4.320 -0.001 0.000 0.204 298 K C 1.991 178.586 176.600 -0.008 0.000 1.052 298 K CA 1.594 57.956 56.287 0.125 0.000 0.945 298 K CB -0.280 32.286 32.500 0.110 0.000 0.722 298 K HN 0.414 nan 8.250 nan 0.000 0.443 299 E N 1.063 121.254 120.200 -0.015 0.000 2.058 299 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 299 E C 1.910 178.471 176.600 -0.064 0.000 0.997 299 E CA 1.366 57.748 56.400 -0.030 0.000 0.801 299 E CB 0.059 29.748 29.700 -0.019 0.000 0.746 299 E HN 0.210 nan 8.360 nan 0.000 0.450 300 K N 0.293 120.632 120.400 -0.103 0.000 2.103 300 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 300 K C 2.065 178.556 176.600 -0.181 0.000 1.048 300 K CA 1.096 57.300 56.287 -0.137 0.000 0.930 300 K CB -0.102 32.295 32.500 -0.172 0.000 0.716 300 K HN 0.055 nan 8.250 nan 0.000 0.444 301 A N 1.648 124.313 122.820 -0.259 0.000 2.168 301 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 301 A C 0.437 177.963 177.584 -0.097 0.000 1.152 301 A CA 0.662 52.561 52.037 -0.229 0.000 0.716 301 A CB -0.139 18.705 19.000 -0.260 0.000 0.794 301 A HN 0.154 nan 8.150 nan 0.000 0.465 302 K N 0.063 120.422 120.400 -0.067 0.000 2.270 302 K HA 0.433 4.752 4.320 -0.001 0.000 0.276 302 K C -0.117 176.464 176.600 -0.031 0.000 1.023 302 K CA -0.357 55.910 56.287 -0.034 0.000 0.955 302 K CB 0.891 33.377 32.500 -0.022 0.000 0.975 302 K HN 0.297 nan 8.250 nan 0.000 0.471 303 L N 0.000 121.211 121.223 -0.020 0.000 2.949 303 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 303 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 303 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 303 L HN 0.000 nan 8.230 nan 0.000 0.502