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 1kjz_1_A DATA FIRST_RESID 6 DATA SEQUENCE SRQAEVNIGM VGHVDHGKTT LTKALTGVWT DXHSEELRRG ITIKIGFADA DATA SEQUENCE EIRRCPNCGR YSTSPVCPYC GHETEFVRRV SFIDAPGHEA LMTTMLAGAS DATA SEQUENCE LMDGAILVIA ANEPCPRPQT REHLMALQII GQKNIIIAQN KIELVDKEKA DATA SEQUENCE LENYRQIKEF IEGTVAENAP IIPISALHGA NIDVLVKAIE DFIPTPKRDP DATA SEQUENCE NKPPKMLVLR SFDVNKPGXX XXKLVGGVLD GSIVQGKLKV GDEIEIRPGV DATA SEQUENCE PYEEHGRIKY EPITTEIVSL QAGGQFVEEA YPGGLVGVGT KLDPYLTKGD DATA SEQUENCE LMAGNVVGKP GKLPPVWDSL RLEVHLLERV VGTEQELKVE PIKRKEVLLL DATA SEQUENCE NVGTARTMGL VTGLGKDEIE VKLQIPVCAE PGDRVAISRQ IGSRWRLIGY DATA SEQUENCE GIIKE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.619 174.600 0.031 0.000 1.055 6 S CA 0.000 58.241 58.200 0.068 0.000 1.107 6 S CB 0.000 63.308 63.200 0.180 0.000 0.593 7 R N 1.450 121.954 120.500 0.006 0.000 2.468 7 R HA 0.191 4.568 4.340 0.061 0.000 0.280 7 R C 0.667 176.994 176.300 0.046 0.000 0.963 7 R CA -0.306 55.773 56.100 -0.033 0.000 1.083 7 R CB 0.264 30.461 30.300 -0.172 0.000 1.200 7 R HN 0.728 nan 8.270 nan 0.000 0.541 8 Q N 0.605 120.446 119.800 0.068 0.000 2.396 8 Q HA 0.473 4.850 4.340 0.061 0.000 0.221 8 Q C -0.236 175.814 176.000 0.083 0.000 1.025 8 Q CA -0.533 55.311 55.803 0.068 0.000 0.946 8 Q CB 0.665 29.446 28.738 0.072 0.000 1.224 8 Q HN 0.056 nan 8.270 nan 0.000 0.539 9 A N 0.935 123.789 122.820 0.058 0.000 2.531 9 A HA -0.022 4.335 4.320 0.061 0.000 0.236 9 A C 0.215 177.820 177.584 0.036 0.000 1.062 9 A CA 0.199 52.261 52.037 0.042 0.000 0.760 9 A CB 0.014 19.028 19.000 0.022 0.000 0.995 9 A HN 0.928 nan 8.150 nan 0.000 0.501 10 E N -0.035 120.173 120.200 0.013 0.000 2.413 10 E HA 0.195 4.582 4.350 0.061 0.000 0.203 10 E C -0.072 176.521 176.600 -0.011 0.000 0.957 10 E CA 0.680 57.080 56.400 0.000 0.000 0.950 10 E CB 0.659 30.351 29.700 -0.014 0.000 0.957 10 E HN 0.687 nan 8.360 nan 0.000 0.497 11 V N -0.851 119.045 119.914 -0.030 0.000 3.049 11 V HA 0.525 4.682 4.120 0.061 0.000 0.309 11 V C -1.183 174.881 176.094 -0.049 0.000 1.148 11 V CA -1.341 60.937 62.300 -0.036 0.000 0.990 11 V CB 2.050 33.839 31.823 -0.057 0.000 1.039 11 V HN -0.104 nan 8.190 nan 0.000 0.430 12 N N 2.224 120.912 118.700 -0.020 0.000 2.408 12 N HA 0.692 5.469 4.740 0.061 0.000 0.280 12 N C -1.019 174.456 175.510 -0.059 0.000 1.002 12 N CA -0.244 52.800 53.050 -0.010 0.000 0.907 12 N CB 1.879 40.412 38.487 0.077 0.000 1.161 12 N HN 0.793 nan 8.380 nan 0.000 0.488 13 I N 0.772 121.277 120.570 -0.110 0.000 2.382 13 I HA 0.336 4.543 4.170 0.061 0.000 0.286 13 I C 0.959 177.098 176.117 0.036 0.000 1.002 13 I CA -0.939 60.330 61.300 -0.051 0.000 1.135 13 I CB 1.651 39.589 38.000 -0.104 0.000 1.288 13 I HN 0.373 nan 8.210 nan 0.000 0.448 14 G N 7.367 116.170 108.800 0.005 0.000 2.380 14 G HA2 0.351 4.348 3.960 0.061 0.000 0.262 14 G HA3 0.351 4.348 3.960 0.061 0.000 0.262 14 G C 0.037 174.945 174.900 0.012 0.000 1.243 14 G CA -0.565 44.525 45.100 -0.017 0.000 0.865 14 G HN 0.388 nan 8.290 nan 0.000 0.513 15 M N 3.423 123.025 119.600 0.004 0.000 2.435 15 M HA 0.152 4.669 4.480 0.061 0.000 0.344 15 M C -0.224 176.018 176.300 -0.098 0.000 1.329 15 M CA -0.561 54.728 55.300 -0.017 0.000 1.320 15 M CB 0.679 33.267 32.600 -0.019 0.000 1.309 15 M HN 0.076 nan 8.290 nan 0.000 0.451 16 V N 3.066 122.904 119.914 -0.128 0.000 2.304 16 V HA 0.805 4.962 4.120 0.061 0.000 0.262 16 V C 0.721 176.674 176.094 -0.235 0.000 1.061 16 V CA -0.338 61.801 62.300 -0.268 0.000 0.872 16 V CB 0.459 32.136 31.823 -0.245 0.000 1.077 16 V HN 0.967 nan 8.190 nan 0.000 0.480 17 G N 2.673 111.327 108.800 -0.243 0.000 2.579 17 G HA2 0.393 4.390 3.960 0.061 0.000 0.292 17 G HA3 0.393 4.390 3.960 0.061 0.000 0.292 17 G C -1.099 173.792 174.900 -0.016 0.000 1.484 17 G CA -0.924 44.118 45.100 -0.097 0.000 0.813 17 G HN 0.492 nan 8.290 nan 0.000 0.515 18 H N 0.358 119.470 119.070 0.070 0.000 3.115 18 H HA -0.032 4.560 4.556 0.061 0.000 0.324 18 H C 1.862 177.168 175.328 -0.036 0.000 1.007 18 H CA 0.489 56.487 56.048 -0.084 0.000 1.385 18 H CB 1.217 30.646 29.762 -0.556 0.000 1.351 18 H HN 0.180 nan 8.280 nan 0.000 0.592 19 V N 1.878 121.865 119.914 0.122 0.000 3.171 19 V HA -0.204 3.953 4.120 0.061 0.000 0.273 19 V C 1.056 177.193 176.094 0.072 0.000 1.187 19 V CA 2.042 64.390 62.300 0.079 0.000 1.191 19 V CB -0.652 31.213 31.823 0.070 0.000 0.808 19 V HN 0.809 nan 8.190 nan 0.000 0.549 20 D N -1.738 118.721 120.400 0.099 0.000 3.204 20 D HA 0.050 4.727 4.640 0.061 0.000 0.220 20 D C -0.038 176.413 176.300 0.251 0.000 1.451 20 D CA -0.326 53.749 54.000 0.126 0.000 1.183 20 D CB -0.273 40.580 40.800 0.089 0.000 1.348 20 D HN 0.486 nan 8.370 nan 0.000 0.664 21 H N -0.317 118.800 119.070 0.078 0.000 2.767 21 H HA 0.336 4.929 4.556 0.062 0.000 0.260 21 H C 1.278 176.627 175.328 0.036 0.000 1.172 21 H CA 0.423 56.513 56.048 0.071 0.000 1.048 21 H CB 1.420 31.266 29.762 0.141 0.000 1.697 21 H HN 0.525 nan 8.280 nan 0.000 0.606 22 G N 1.406 110.283 108.800 0.129 0.000 2.284 22 G HA2 -0.305 3.692 3.960 0.061 0.000 0.201 22 G HA3 -0.305 3.692 3.960 0.061 0.000 0.201 22 G C 1.136 176.057 174.900 0.035 0.000 0.998 22 G CA 0.288 45.421 45.100 0.055 0.000 0.651 22 G HN 0.329 nan 8.290 nan 0.000 0.489 23 K N 0.434 120.865 120.400 0.050 0.000 2.032 23 K HA -0.209 4.148 4.320 0.061 0.000 0.218 23 K C 2.414 179.005 176.600 -0.016 0.000 1.054 23 K CA 2.641 58.933 56.287 0.008 0.000 0.941 23 K CB -0.542 31.966 32.500 0.014 0.000 0.720 23 K HN 0.364 nan 8.250 nan 0.000 0.449 24 T N 0.261 114.819 114.554 0.006 0.000 2.652 24 T HA -0.131 4.256 4.350 0.061 0.000 0.267 24 T C 1.873 176.570 174.700 -0.005 0.000 1.039 24 T CA 2.080 64.181 62.100 0.001 0.000 1.153 24 T CB -0.555 68.324 68.868 0.019 0.000 0.863 24 T HN 0.408 nan 8.240 nan 0.000 0.428 25 T N 1.994 116.551 114.554 0.006 0.000 2.833 25 T HA 0.001 4.388 4.350 0.061 0.000 0.269 25 T C 1.842 176.532 174.700 -0.017 0.000 1.054 25 T CA 0.672 62.775 62.100 0.006 0.000 1.135 25 T CB -0.317 68.558 68.868 0.011 0.000 0.869 25 T HN 0.108 nan 8.240 nan 0.000 0.466 26 L N 0.878 122.078 121.223 -0.037 0.000 2.068 26 L HA 0.057 4.433 4.340 0.061 0.000 0.204 26 L C 2.504 179.286 176.870 -0.147 0.000 1.076 26 L CA 1.727 56.523 54.840 -0.073 0.000 0.753 26 L CB -1.151 40.866 42.059 -0.069 0.000 0.910 26 L HN 0.090 nan 8.230 nan 0.000 0.439 27 T N -0.067 114.386 114.554 -0.168 0.000 2.684 27 T HA -0.209 4.177 4.350 0.061 0.000 0.267 27 T C 1.859 176.449 174.700 -0.182 0.000 1.036 27 T CA 1.878 63.816 62.100 -0.270 0.000 1.148 27 T CB -0.177 68.589 68.868 -0.170 0.000 0.863 27 T HN 0.332 nan 8.240 nan 0.000 0.436 28 K N 1.042 121.398 120.400 -0.072 0.000 2.148 28 K HA 0.094 4.451 4.320 0.061 0.000 0.204 28 K C 2.637 179.240 176.600 0.005 0.000 1.050 28 K CA 1.030 57.315 56.287 -0.005 0.000 0.942 28 K CB -0.224 32.298 32.500 0.036 0.000 0.724 28 K HN 0.279 nan 8.250 nan 0.000 0.446 29 A N 1.230 124.037 122.820 -0.022 0.000 1.969 29 A HA -0.097 4.260 4.320 0.061 0.000 0.218 29 A C 2.040 179.617 177.584 -0.013 0.000 1.169 29 A CA 1.172 53.205 52.037 -0.006 0.000 0.635 29 A CB -0.417 18.576 19.000 -0.012 0.000 0.810 29 A HN 0.148 nan 8.150 nan 0.000 0.445 30 L N -0.567 120.604 121.223 -0.085 0.000 2.162 30 L HA -0.072 4.305 4.340 0.061 0.000 0.205 30 L C 2.815 179.706 176.870 0.036 0.000 1.086 30 L CA 1.605 56.395 54.840 -0.083 0.000 0.778 30 L CB -0.413 41.411 42.059 -0.392 0.000 0.928 30 L HN 0.609 nan 8.230 nan 0.000 0.446 31 T N -4.152 110.414 114.554 0.021 0.000 3.054 31 T HA 0.149 4.536 4.350 0.061 0.000 0.259 31 T C 1.512 176.286 174.700 0.123 0.000 1.092 31 T CA 0.563 62.737 62.100 0.124 0.000 1.121 31 T CB 0.366 69.307 68.868 0.121 0.000 0.912 31 T HN 0.409 nan 8.240 nan 0.000 0.489 32 G N 0.882 109.746 108.800 0.106 0.000 2.136 32 G HA2 -0.212 3.785 3.960 0.061 0.000 0.242 32 G HA3 -0.212 3.785 3.960 0.061 0.000 0.242 32 G C 0.010 175.040 174.900 0.216 0.000 0.989 32 G CA -0.032 45.155 45.100 0.144 0.000 0.682 32 G HN 0.725 nan 8.290 nan 0.000 0.522 33 V N 1.777 121.789 119.914 0.164 0.000 2.432 33 V HA 0.502 4.659 4.120 0.061 0.000 0.271 33 V C 1.192 177.412 176.094 0.209 0.000 1.046 33 V CA 0.487 62.870 62.300 0.138 0.000 0.945 33 V CB 0.510 32.372 31.823 0.066 0.000 0.992 33 V HN 0.612 nan 8.190 nan 0.000 0.471 34 W N 3.634 124.943 121.300 0.014 0.000 2.324 34 W HA 0.220 4.917 4.660 0.061 0.000 0.316 34 W C 0.288 176.814 176.519 0.012 0.000 0.927 34 W CA 0.216 57.568 57.345 0.011 0.000 1.438 34 W CB -0.565 28.901 29.460 0.009 0.000 1.085 34 W HN 0.551 nan 8.180 nan 0.000 0.532 35 T N 0.107 114.333 114.554 -0.547 0.000 2.806 35 T HA 0.449 4.836 4.350 0.061 0.000 0.290 35 T C 0.099 174.665 174.700 -0.224 0.000 0.966 35 T CA 0.312 62.084 62.100 -0.547 0.000 1.060 35 T CB 1.934 70.418 68.868 -0.639 0.000 0.927 35 T HN 0.193 nan 8.240 nan 0.000 0.485 39 S N 0.305 115.995 115.700 -0.015 0.000 3.048 39 S HA 0.401 4.908 4.470 0.061 0.000 0.254 39 S C 1.508 176.109 174.600 0.003 0.000 1.084 39 S CA 1.135 59.331 58.200 -0.007 0.000 1.195 39 S CB -0.941 62.250 63.200 -0.016 0.000 0.870 39 S HN 1.362 nan 8.310 nan 0.000 0.483 40 E N 0.355 120.563 120.200 0.014 0.000 2.460 40 E HA 0.097 4.484 4.350 0.061 0.000 0.200 40 E C 1.489 178.119 176.600 0.049 0.000 1.011 40 E CA 0.069 56.487 56.400 0.031 0.000 0.912 40 E CB -0.332 29.391 29.700 0.040 0.000 0.953 40 E HN 0.575 nan 8.360 nan 0.000 0.494 41 E N 0.131 120.354 120.200 0.038 0.000 2.338 41 E HA 0.010 4.397 4.350 0.061 0.000 0.197 41 E C 1.719 178.351 176.600 0.055 0.000 1.007 41 E CA 0.399 56.825 56.400 0.043 0.000 0.849 41 E CB 0.073 29.791 29.700 0.030 0.000 0.774 41 E HN 0.551 nan 8.360 nan 0.000 0.506 42 L N -0.027 121.229 121.223 0.055 0.000 2.591 42 L HA 0.081 4.458 4.340 0.061 0.000 0.228 42 L C 1.698 178.638 176.870 0.117 0.000 1.133 42 L CA 0.258 55.142 54.840 0.074 0.000 0.880 42 L CB 0.057 42.148 42.059 0.053 0.000 1.033 42 L HN -0.057 nan 8.230 nan 0.000 0.450 43 R N -0.736 119.832 120.500 0.112 0.000 2.365 43 R HA 0.134 4.511 4.340 0.061 0.000 0.223 43 R C 0.924 177.325 176.300 0.168 0.000 0.899 43 R CA -0.352 55.842 56.100 0.157 0.000 1.059 43 R CB 0.289 30.657 30.300 0.114 0.000 1.086 43 R HN 0.131 nan 8.270 nan 0.000 0.522 44 R N 1.440 122.016 120.500 0.127 0.000 2.734 44 R HA 0.057 4.434 4.340 0.061 0.000 0.266 44 R C 0.196 176.553 176.300 0.095 0.000 1.044 44 R CA 0.325 56.490 56.100 0.108 0.000 1.128 44 R CB 0.389 30.728 30.300 0.065 0.000 1.010 44 R HN 0.136 nan 8.270 nan 0.000 0.461 45 G N 2.248 111.097 108.800 0.082 0.000 2.614 45 G HA2 0.234 4.231 3.960 0.061 0.000 0.239 45 G HA3 0.234 4.231 3.960 0.061 0.000 0.239 45 G C 0.798 175.711 174.900 0.022 0.000 1.240 45 G CA -0.356 44.776 45.100 0.054 0.000 0.842 45 G HN 0.794 nan 8.290 nan 0.000 0.584 46 I N -1.777 118.794 120.570 0.001 0.000 4.154 46 I HA 0.212 4.418 4.170 0.061 0.000 0.334 46 I C 1.478 177.580 176.117 -0.024 0.000 1.371 46 I CA 0.448 61.742 61.300 -0.010 0.000 1.110 46 I CB 0.528 38.516 38.000 -0.020 0.000 1.085 46 I HN 0.495 nan 8.210 nan 0.000 0.398 47 T N 0.945 115.481 114.554 -0.030 0.000 3.252 47 T HA 0.381 4.768 4.350 0.061 0.000 0.233 47 T C 0.849 175.521 174.700 -0.047 0.000 0.975 47 T CA 0.195 62.266 62.100 -0.048 0.000 1.318 47 T CB -0.574 68.264 68.868 -0.051 0.000 1.014 47 T HN 0.300 nan 8.240 nan 0.000 0.418 48 I N 0.646 121.194 120.570 -0.037 0.000 2.385 48 I HA 0.486 4.693 4.170 0.061 0.000 0.294 48 I C -0.186 175.915 176.117 -0.026 0.000 0.988 48 I CA -1.195 60.081 61.300 -0.039 0.000 1.265 48 I CB 1.352 39.327 38.000 -0.042 0.000 1.388 48 I HN 0.018 nan 8.210 nan 0.000 0.480 49 K N 5.706 126.088 120.400 -0.029 0.000 3.226 49 K HA 0.350 4.707 4.320 0.061 0.000 0.268 49 K C -0.057 176.520 176.600 -0.038 0.000 1.217 49 K CA -0.132 56.143 56.287 -0.019 0.000 1.242 49 K CB -0.173 32.320 32.500 -0.012 0.000 1.389 49 K HN 0.617 nan 8.250 nan 0.000 0.406 50 I N 0.823 121.362 120.570 -0.052 0.000 2.496 50 I HA 0.107 4.314 4.170 0.061 0.000 0.285 50 I C 0.130 176.170 176.117 -0.129 0.000 1.080 50 I CA 0.078 61.295 61.300 -0.137 0.000 1.404 50 I CB 0.594 38.484 38.000 -0.184 0.000 1.403 50 I HN 0.255 nan 8.210 nan 0.000 0.539 51 G N 6.339 115.009 108.800 -0.216 0.000 2.482 51 G HA2 0.630 4.626 3.960 0.061 0.000 0.317 51 G HA3 0.630 4.626 3.960 0.061 0.000 0.317 51 G C -1.568 173.174 174.900 -0.264 0.000 1.241 51 G CA -0.461 44.583 45.100 -0.094 0.000 0.967 51 G HN 0.466 nan 8.290 nan 0.000 0.482 52 F N 0.431 120.406 119.950 0.042 0.000 2.495 52 F HA 0.703 5.268 4.527 0.063 0.000 0.327 52 F C 0.425 176.266 175.800 0.068 0.000 1.103 52 F CA -0.819 57.211 58.000 0.050 0.000 0.949 52 F CB 2.869 41.887 39.000 0.031 0.000 1.142 52 F HN 0.615 nan 8.300 nan 0.000 0.457 53 A N 2.559 125.538 122.820 0.264 0.000 2.569 53 A HA 0.557 4.914 4.320 0.061 0.000 0.282 53 A C -1.271 176.473 177.584 0.266 0.000 1.165 53 A CA -0.805 51.370 52.037 0.230 0.000 0.747 53 A CB 0.302 19.423 19.000 0.202 0.000 1.215 53 A HN 0.607 nan 8.150 nan 0.000 0.431 54 D N 1.325 121.842 120.400 0.195 0.000 2.357 54 D HA 0.621 5.297 4.640 0.061 0.000 0.242 54 D C 0.315 176.734 176.300 0.198 0.000 1.153 54 D CA 0.946 55.038 54.000 0.154 0.000 0.918 54 D CB 1.463 42.326 40.800 0.105 0.000 1.181 54 D HN 0.856 nan 8.370 nan 0.000 0.435 55 A N 1.077 124.002 122.820 0.176 0.000 2.547 55 A HA 0.435 4.792 4.320 0.061 0.000 0.297 55 A C -1.043 176.640 177.584 0.166 0.000 1.056 55 A CA -0.779 51.390 52.037 0.220 0.000 0.688 55 A CB 1.278 20.516 19.000 0.397 0.000 1.282 55 A HN 0.450 nan 8.150 nan 0.000 0.400 56 E N 1.984 122.292 120.200 0.180 0.000 2.109 56 E HA 0.384 4.771 4.350 0.061 0.000 0.278 56 E C -0.856 175.817 176.600 0.121 0.000 0.954 56 E CA -0.299 56.216 56.400 0.191 0.000 0.779 56 E CB 1.540 31.418 29.700 0.298 0.000 1.093 56 E HN 0.563 nan 8.360 nan 0.000 0.401 57 I N 4.082 124.668 120.570 0.026 0.000 2.416 57 I HA 0.164 4.371 4.170 0.061 0.000 0.288 57 I C 0.538 176.636 176.117 -0.032 0.000 1.051 57 I CA 0.189 61.511 61.300 0.036 0.000 1.375 57 I CB 0.377 38.391 38.000 0.024 0.000 1.407 57 I HN 0.313 nan 8.210 nan 0.000 0.516 58 R N 5.491 126.029 120.500 0.062 0.000 2.867 58 R HA 0.683 5.060 4.340 0.061 0.000 0.268 58 R C -0.785 175.497 176.300 -0.030 0.000 1.014 58 R CA -1.085 55.023 56.100 0.013 0.000 0.946 58 R CB 2.516 32.853 30.300 0.062 0.000 1.208 58 R HN 0.503 nan 8.270 nan 0.000 0.477 59 R N 0.711 121.115 120.500 -0.161 0.000 2.575 59 R HA 0.293 4.670 4.340 0.061 0.000 0.293 59 R C -1.082 175.099 176.300 -0.197 0.000 0.983 59 R CA -0.524 55.340 56.100 -0.394 0.000 0.887 59 R CB 1.746 31.613 30.300 -0.723 0.000 1.184 59 R HN 0.710 nan 8.270 nan 0.000 0.445 60 C N 6.899 126.110 119.300 -0.148 0.000 2.629 60 C HA 0.302 4.798 4.460 0.061 0.000 0.410 60 C C -1.338 173.603 174.990 -0.081 0.000 1.339 60 C CA -1.775 57.210 59.018 -0.055 0.000 1.810 60 C CB 0.517 28.259 27.740 0.004 0.000 2.549 60 C HN 0.713 nan 8.230 nan 0.000 0.589 61 P HA -0.071 nan 4.420 nan 0.000 0.219 61 P C 1.350 178.613 177.300 -0.061 0.000 1.150 61 P CA 1.229 64.304 63.100 -0.042 0.000 0.814 61 P CB -0.088 31.612 31.700 0.000 0.000 0.787 62 N N -0.486 118.156 118.700 -0.097 0.000 2.092 62 N HA -0.113 4.664 4.740 0.061 0.000 0.189 62 N C 1.256 176.676 175.510 -0.149 0.000 1.040 62 N CA 1.728 54.661 53.050 -0.195 0.000 0.845 62 N CB -0.117 38.050 38.487 -0.534 0.000 1.017 62 N HN 0.175 nan 8.380 nan 0.000 0.426 63 C N -1.329 117.900 119.300 -0.119 0.000 2.906 63 C HA 0.582 5.079 4.460 0.061 0.000 0.274 63 C C 1.534 176.486 174.990 -0.063 0.000 1.257 63 C CA 0.119 59.092 59.018 -0.076 0.000 1.695 63 C CB -0.450 27.265 27.740 -0.042 0.000 1.958 63 C HN 0.559 nan 8.230 nan 0.000 0.619 64 G N 1.347 110.099 108.800 -0.080 0.000 2.168 64 G HA2 -0.260 3.737 3.960 0.061 0.000 0.263 64 G HA3 -0.260 3.737 3.960 0.061 0.000 0.263 64 G C 0.100 174.927 174.900 -0.121 0.000 0.977 64 G CA 0.369 45.406 45.100 -0.105 0.000 0.659 64 G HN 0.771 nan 8.290 nan 0.000 0.533 65 R N -0.784 119.675 120.500 -0.069 0.000 2.459 65 R HA 0.555 4.931 4.340 0.061 0.000 0.281 65 R C -0.291 176.018 176.300 0.015 0.000 1.050 65 R CA -0.593 55.505 56.100 -0.003 0.000 1.055 65 R CB 0.604 30.869 30.300 -0.059 0.000 1.045 65 R HN 0.234 nan 8.270 nan 0.000 0.495 66 Y N 0.416 120.761 120.300 0.075 0.000 2.301 66 Y HA 0.287 4.875 4.550 0.063 0.000 0.325 66 Y C 0.875 176.875 175.900 0.166 0.000 1.203 66 Y CA 0.194 58.352 58.100 0.096 0.000 1.255 66 Y CB 1.623 40.119 38.460 0.060 0.000 1.232 66 Y HN 0.738 nan 8.280 nan 0.000 0.501 67 S N -1.306 114.564 115.700 0.283 0.000 2.727 67 S HA 0.434 4.940 4.470 0.061 0.000 0.278 67 S C -0.312 174.389 174.600 0.169 0.000 1.186 67 S CA -0.363 57.968 58.200 0.217 0.000 0.836 67 S CB 1.285 64.579 63.200 0.158 0.000 1.186 67 S HN 0.628 nan 8.310 nan 0.000 0.499 68 T N -1.927 112.709 114.554 0.138 0.000 3.296 68 T HA 0.506 4.893 4.350 0.061 0.000 0.285 68 T C 0.069 174.838 174.700 0.114 0.000 1.014 68 T CA 0.010 62.193 62.100 0.138 0.000 0.920 68 T CB -0.157 68.807 68.868 0.160 0.000 1.143 68 T HN 0.746 nan 8.240 nan 0.000 0.522 69 S N 1.099 116.853 115.700 0.090 0.000 2.536 69 S HA 0.584 5.091 4.470 0.061 0.000 0.298 69 S C -2.271 172.371 174.600 0.071 0.000 1.083 69 S CA -1.674 56.568 58.200 0.070 0.000 0.995 69 S CB 1.910 65.128 63.200 0.030 0.000 1.058 69 S HN -0.059 nan 8.310 nan 0.000 0.488 70 P HA 0.054 nan 4.420 nan 0.000 0.225 70 P C -0.503 176.828 177.300 0.051 0.000 1.148 70 P CA 0.609 63.751 63.100 0.070 0.000 0.779 70 P CB 0.145 31.883 31.700 0.065 0.000 0.780 71 V N 0.115 120.050 119.914 0.035 0.000 2.378 71 V HA 0.159 4.316 4.120 0.061 0.000 0.288 71 V C 0.260 176.358 176.094 0.005 0.000 1.016 71 V CA -1.234 61.079 62.300 0.021 0.000 0.840 71 V CB 1.212 33.037 31.823 0.003 0.000 0.994 71 V HN 0.054 nan 8.190 nan 0.000 0.431 72 C N 8.701 128.018 119.300 0.029 0.000 2.517 72 C HA 0.142 4.639 4.460 0.061 0.000 0.403 72 C C -0.461 174.473 174.990 -0.093 0.000 1.467 72 C CA -0.552 58.475 59.018 0.016 0.000 1.542 72 C CB 0.168 27.963 27.740 0.091 0.000 2.482 72 C HN 0.815 nan 8.230 nan 0.000 0.610 73 P HA -0.004 nan 4.420 nan 0.000 0.229 73 P C 0.242 177.215 177.300 -0.546 0.000 1.160 73 P CA 1.442 64.247 63.100 -0.491 0.000 0.777 73 P CB -0.041 31.225 31.700 -0.723 0.000 0.814 74 Y N -1.340 118.976 120.300 0.026 0.000 2.436 74 Y HA 0.049 4.636 4.550 0.061 0.000 0.288 74 Y C 2.304 178.217 175.900 0.022 0.000 1.112 74 Y CA 0.496 58.608 58.100 0.020 0.000 1.220 74 Y CB -0.662 37.807 38.460 0.016 0.000 1.073 74 Y HN 0.116 nan 8.280 nan 0.000 0.552 75 C N -3.206 116.179 119.300 0.143 0.000 3.757 75 C HA 0.761 5.257 4.460 0.061 0.000 0.358 75 C C 1.870 176.965 174.990 0.176 0.000 1.484 75 C CA 0.064 59.161 59.018 0.131 0.000 1.862 75 C CB 0.557 28.341 27.740 0.074 0.000 2.654 75 C HN 0.689 nan 8.230 nan 0.000 0.699 76 G N 0.818 109.691 108.800 0.120 0.000 2.176 76 G HA2 -0.189 3.808 3.960 0.061 0.000 0.253 76 G HA3 -0.189 3.808 3.960 0.061 0.000 0.253 76 G C -0.255 174.706 174.900 0.102 0.000 0.979 76 G CA 0.686 45.836 45.100 0.084 0.000 0.641 76 G HN 0.778 nan 8.290 nan 0.000 0.530 77 H N 0.479 119.553 119.070 0.008 0.000 2.603 77 H HA 0.532 5.125 4.556 0.061 0.000 0.370 77 H C 0.643 175.976 175.328 0.009 0.000 1.225 77 H CA -0.051 56.002 56.048 0.009 0.000 1.410 77 H CB 0.558 30.327 29.762 0.012 0.000 1.495 77 H HN 0.350 nan 8.280 nan 0.000 0.602 78 E N 0.733 120.994 120.200 0.101 0.000 2.344 78 E HA 0.079 4.466 4.350 0.061 0.000 0.270 78 E C -0.206 176.443 176.600 0.080 0.000 1.021 78 E CA -0.372 56.068 56.400 0.065 0.000 0.887 78 E CB 0.517 30.239 29.700 0.038 0.000 0.997 78 E HN 0.667 nan 8.360 nan 0.000 0.429 79 T N 0.974 115.567 114.554 0.065 0.000 2.902 79 T HA 0.338 4.725 4.350 0.061 0.000 0.280 79 T C 0.083 174.818 174.700 0.059 0.000 0.992 79 T CA -0.922 61.209 62.100 0.051 0.000 1.015 79 T CB 1.343 70.239 68.868 0.047 0.000 1.044 79 T HN 0.336 nan 8.240 nan 0.000 0.520 80 E N 0.226 120.450 120.200 0.039 0.000 2.214 80 E HA 0.403 4.790 4.350 0.061 0.000 0.274 80 E C -0.984 175.677 176.600 0.100 0.000 0.977 80 E CA -0.809 55.633 56.400 0.071 0.000 0.827 80 E CB 1.370 31.092 29.700 0.037 0.000 1.130 80 E HN 0.595 nan 8.360 nan 0.000 0.394 81 F N 2.691 122.653 119.950 0.019 0.000 2.529 81 F HA 0.022 4.586 4.527 0.062 0.000 0.365 81 F C 0.324 176.146 175.800 0.037 0.000 1.102 81 F CA 0.293 58.312 58.000 0.032 0.000 1.271 81 F CB 0.572 39.589 39.000 0.029 0.000 1.120 81 F HN 0.220 nan 8.300 nan 0.000 0.579 82 V N 4.586 123.980 119.914 -0.867 0.000 3.054 82 V HA 0.331 4.488 4.120 0.061 0.000 0.227 82 V C -0.034 175.529 176.094 -0.885 0.000 1.252 82 V CA 0.107 62.058 62.300 -0.581 0.000 1.279 82 V CB 0.231 31.934 31.823 -0.200 0.000 1.118 82 V HN 0.758 nan 8.190 nan 0.000 0.504 83 R N 0.209 120.075 120.500 -1.057 0.000 2.664 83 R HA 0.403 4.780 4.340 0.061 0.000 0.260 83 R C -1.314 174.832 176.300 -0.257 0.000 1.062 83 R CA -0.625 55.136 56.100 -0.565 0.000 0.902 83 R CB 1.741 31.909 30.300 -0.221 0.000 1.258 83 R HN 0.241 nan 8.270 nan 0.000 0.465 84 R N 2.915 123.468 120.500 0.088 0.000 2.368 84 R HA 0.579 4.955 4.340 0.061 0.000 0.302 84 R C -0.589 175.728 176.300 0.028 0.000 1.002 84 R CA -0.483 55.705 56.100 0.147 0.000 0.929 84 R CB 1.395 31.845 30.300 0.250 0.000 1.073 84 R HN 0.452 nan 8.270 nan 0.000 0.464 85 V N -0.657 119.237 119.914 -0.033 0.000 3.158 85 V HA 0.718 4.875 4.120 0.061 0.000 0.311 85 V C -1.008 174.978 176.094 -0.180 0.000 1.181 85 V CA -0.833 61.380 62.300 -0.146 0.000 1.054 85 V CB 2.013 33.665 31.823 -0.285 0.000 1.085 85 V HN 0.685 nan 8.190 nan 0.000 0.446 86 S N 0.387 115.942 115.700 -0.241 0.000 2.594 86 S HA 0.786 5.293 4.470 0.061 0.000 0.296 86 S C -1.343 173.109 174.600 -0.247 0.000 1.124 86 S CA -0.407 57.723 58.200 -0.117 0.000 1.011 86 S CB 0.738 64.014 63.200 0.127 0.000 1.016 86 S HN 0.578 nan 8.310 nan 0.000 0.485 87 F N 5.021 125.013 119.950 0.069 0.000 2.404 87 F HA 0.536 5.099 4.527 0.060 0.000 0.345 87 F C 0.623 176.388 175.800 -0.058 0.000 1.110 87 F CA -0.846 57.158 58.000 0.007 0.000 1.130 87 F CB 1.028 40.032 39.000 0.006 0.000 1.129 87 F HN 0.479 nan 8.300 nan 0.000 0.500 88 I N 1.136 121.714 120.570 0.013 0.000 2.562 88 I HA 0.707 4.914 4.170 0.061 0.000 0.301 88 I C -1.142 174.897 176.117 -0.131 0.000 1.003 88 I CA -0.645 60.525 61.300 -0.217 0.000 1.127 88 I CB 2.047 39.805 38.000 -0.404 0.000 1.304 88 I HN 0.566 nan 8.210 nan 0.000 0.446 89 D N 4.276 124.577 120.400 -0.165 0.000 2.626 89 D HA 0.762 5.439 4.640 0.061 0.000 0.278 89 D C -1.625 174.606 176.300 -0.115 0.000 1.211 89 D CA -0.679 53.255 54.000 -0.109 0.000 0.903 89 D CB 2.066 42.832 40.800 -0.058 0.000 1.408 89 D HN 0.915 nan 8.370 nan 0.000 0.454 90 A N -0.084 122.687 122.820 -0.083 0.000 2.539 90 A HA 0.703 5.060 4.320 0.061 0.000 0.296 90 A C -2.901 174.666 177.584 -0.028 0.000 1.073 90 A CA -1.410 50.590 52.037 -0.062 0.000 0.700 90 A CB 1.813 20.769 19.000 -0.073 0.000 1.296 90 A HN 0.416 nan 8.150 nan 0.000 0.405 91 P HA 0.485 nan 4.420 nan 0.000 0.280 91 P C 0.332 177.649 177.300 0.028 0.000 1.386 91 P CA 1.422 64.529 63.100 0.012 0.000 0.899 91 P CB 0.620 32.330 31.700 0.016 0.000 1.098 92 G N 2.300 111.128 108.800 0.046 0.000 2.730 92 G HA2 -0.245 3.752 3.960 0.061 0.000 0.686 92 G HA3 -0.245 3.752 3.960 0.061 0.000 0.686 92 G C 0.450 175.420 174.900 0.118 0.000 1.343 92 G CA -0.193 44.959 45.100 0.087 0.000 0.826 92 G HN 0.520 nan 8.290 nan 0.000 0.582 93 H N 0.423 119.540 119.070 0.079 0.000 2.290 93 H HA -0.066 4.524 4.556 0.056 0.000 0.298 93 H C 2.521 177.903 175.328 0.091 0.000 1.087 93 H CA 2.698 58.820 56.048 0.122 0.000 1.291 93 H CB 0.215 30.048 29.762 0.119 0.000 1.369 93 H HN 0.514 nan 8.280 nan 0.000 0.492 94 E N 0.189 120.420 120.200 0.052 0.000 2.058 94 E HA -0.160 4.227 4.350 0.061 0.000 0.194 94 E C 2.427 179.000 176.600 -0.046 0.000 0.997 94 E CA 1.080 57.473 56.400 -0.013 0.000 0.801 94 E CB -0.713 29.028 29.700 0.068 0.000 0.746 94 E HN 0.608 nan 8.360 nan 0.000 0.450 95 A N 1.076 123.886 122.820 -0.017 0.000 1.902 95 A HA -0.157 4.200 4.320 0.061 0.000 0.217 95 A C 2.250 179.792 177.584 -0.070 0.000 1.181 95 A CA 1.339 53.357 52.037 -0.032 0.000 0.623 95 A CB -0.593 18.398 19.000 -0.014 0.000 0.818 95 A HN 0.252 nan 8.150 nan 0.000 0.443 96 L N -0.807 120.363 121.223 -0.088 0.000 2.017 96 L HA -0.141 4.236 4.340 0.061 0.000 0.208 96 L C 2.365 179.144 176.870 -0.151 0.000 1.073 96 L CA 2.000 56.764 54.840 -0.128 0.000 0.745 96 L CB -0.536 41.434 42.059 -0.148 0.000 0.894 96 L HN 0.302 nan 8.230 nan 0.000 0.432 97 M N -1.129 118.357 119.600 -0.190 0.000 2.117 97 M HA -0.164 4.353 4.480 0.061 0.000 0.262 97 M C 2.189 178.427 176.300 -0.103 0.000 1.065 97 M CA 2.057 57.259 55.300 -0.163 0.000 1.114 97 M CB -1.650 30.811 32.600 -0.232 0.000 1.361 97 M HN 0.285 nan 8.290 nan 0.000 0.408 98 T N 0.390 114.892 114.554 -0.086 0.000 2.746 98 T HA -0.110 4.277 4.350 0.061 0.000 0.267 98 T C 1.827 176.484 174.700 -0.071 0.000 1.039 98 T CA 1.917 63.980 62.100 -0.062 0.000 1.142 98 T CB -0.364 68.474 68.868 -0.051 0.000 0.866 98 T HN 0.406 nan 8.240 nan 0.000 0.444 99 T N 2.254 116.759 114.554 -0.081 0.000 2.746 99 T HA -0.008 4.379 4.350 0.061 0.000 0.267 99 T C 2.061 176.708 174.700 -0.088 0.000 1.039 99 T CA 1.133 63.183 62.100 -0.083 0.000 1.142 99 T CB -0.325 68.485 68.868 -0.097 0.000 0.866 99 T HN 0.329 nan 8.240 nan 0.000 0.444 100 M N 0.353 119.893 119.600 -0.100 0.000 2.132 100 M HA 0.033 4.550 4.480 0.061 0.000 0.263 100 M C 2.220 178.454 176.300 -0.110 0.000 1.065 100 M CA 1.481 56.719 55.300 -0.103 0.000 1.122 100 M CB -0.514 32.021 32.600 -0.109 0.000 1.365 100 M HN 0.195 nan 8.290 nan 0.000 0.411 101 L N -0.523 120.635 121.223 -0.109 0.000 2.109 101 L HA -0.102 4.275 4.340 0.061 0.000 0.207 101 L C 2.688 179.495 176.870 -0.105 0.000 1.086 101 L CA 0.995 55.755 54.840 -0.133 0.000 0.760 101 L CB -0.714 41.288 42.059 -0.094 0.000 0.910 101 L HN 0.277 nan 8.230 nan 0.000 0.437 102 A N -0.494 122.281 122.820 -0.076 0.000 2.030 102 A HA 0.163 4.520 4.320 0.061 0.000 0.215 102 A C 1.598 179.148 177.584 -0.057 0.000 1.164 102 A CA 1.095 53.095 52.037 -0.062 0.000 0.697 102 A CB -0.239 18.727 19.000 -0.057 0.000 0.827 102 A HN 0.374 nan 8.150 nan 0.000 0.457 103 G N -1.252 107.512 108.800 -0.060 0.000 4.956 103 G HA2 0.459 4.456 3.960 0.061 0.000 0.290 103 G HA3 0.459 4.456 3.960 0.061 0.000 0.290 103 G C 0.744 175.616 174.900 -0.048 0.000 1.352 103 G CA 0.653 45.727 45.100 -0.044 0.000 0.983 103 G HN 0.480 nan 8.290 nan 0.000 0.581 104 A N 0.810 123.593 122.820 -0.062 0.000 1.972 104 A HA -0.046 4.311 4.320 0.061 0.000 0.219 104 A C 2.595 180.156 177.584 -0.040 0.000 1.169 104 A CA 2.213 54.212 52.037 -0.063 0.000 0.635 104 A CB -0.275 18.675 19.000 -0.083 0.000 0.810 104 A HN 1.069 nan 8.150 nan 0.000 0.446 105 S N -0.402 115.283 115.700 -0.026 0.000 2.507 105 S HA 0.053 4.560 4.470 0.061 0.000 0.235 105 S C 1.424 176.029 174.600 0.009 0.000 0.988 105 S CA 1.024 59.219 58.200 -0.009 0.000 0.944 105 S CB -0.505 62.694 63.200 -0.002 0.000 0.762 105 S HN 0.476 nan 8.310 nan 0.000 0.526 106 L N -0.193 121.037 121.223 0.011 0.000 2.558 106 L HA 0.422 4.799 4.340 0.061 0.000 0.225 106 L C 0.906 177.793 176.870 0.028 0.000 1.128 106 L CA 0.166 55.033 54.840 0.045 0.000 0.868 106 L CB -0.130 41.962 42.059 0.055 0.000 1.006 106 L HN 0.378 nan 8.230 nan 0.000 0.454 107 M N -0.205 119.391 119.600 -0.006 0.000 2.243 107 M HA 0.211 4.728 4.480 0.061 0.000 0.324 107 M C -0.229 176.061 176.300 -0.017 0.000 1.031 107 M CA -0.245 55.042 55.300 -0.020 0.000 0.949 107 M CB 1.702 34.276 32.600 -0.044 0.000 1.615 107 M HN -0.074 nan 8.290 nan 0.000 0.430 108 D N 2.693 123.084 120.400 -0.015 0.000 2.389 108 D HA 0.302 4.979 4.640 0.061 0.000 0.206 108 D C 0.489 176.779 176.300 -0.017 0.000 1.055 108 D CA 0.431 54.421 54.000 -0.015 0.000 0.856 108 D CB 1.136 41.927 40.800 -0.015 0.000 0.957 108 D HN 0.791 nan 8.370 nan 0.000 0.509 109 G N -0.120 108.668 108.800 -0.019 0.000 2.495 109 G HA2 0.572 4.569 3.960 0.061 0.000 0.294 109 G HA3 0.572 4.569 3.960 0.061 0.000 0.294 109 G C -1.932 172.962 174.900 -0.010 0.000 1.397 109 G CA -0.115 44.979 45.100 -0.009 0.000 0.790 109 G HN 0.167 nan 8.290 nan 0.000 0.486 110 A N -0.636 122.182 122.820 -0.003 0.000 2.574 110 A HA 0.775 5.132 4.320 0.061 0.000 0.297 110 A C -1.315 176.272 177.584 0.006 0.000 1.062 110 A CA -0.545 51.490 52.037 -0.004 0.000 0.686 110 A CB 1.256 20.235 19.000 -0.035 0.000 1.285 110 A HN 0.867 nan 8.150 nan 0.000 0.403 111 I N 2.038 122.620 120.570 0.021 0.000 2.328 111 I HA 0.267 4.473 4.170 0.061 0.000 0.287 111 I C -0.786 175.322 176.117 -0.015 0.000 1.012 111 I CA -0.642 60.666 61.300 0.013 0.000 1.195 111 I CB 1.481 39.508 38.000 0.045 0.000 1.350 111 I HN 0.558 nan 8.210 nan 0.000 0.464 112 L N 9.081 130.292 121.223 -0.021 0.000 2.261 112 L HA 0.363 4.739 4.340 0.061 0.000 0.289 112 L C -0.351 176.525 176.870 0.010 0.000 1.059 112 L CA -0.106 54.729 54.840 -0.008 0.000 0.816 112 L CB 1.055 43.117 42.059 0.006 0.000 1.191 112 L HN 0.263 nan 8.230 nan 0.000 0.431 113 V N 7.269 127.192 119.914 0.015 0.000 2.406 113 V HA 0.386 4.543 4.120 0.061 0.000 0.272 113 V C 0.315 176.466 176.094 0.095 0.000 1.043 113 V CA -0.233 62.092 62.300 0.043 0.000 0.915 113 V CB 0.884 32.733 31.823 0.044 0.000 0.988 113 V HN 0.573 nan 8.190 nan 0.000 0.466 114 I N 4.067 124.700 120.570 0.105 0.000 2.447 114 I HA 0.591 4.798 4.170 0.061 0.000 0.287 114 I C 0.419 176.602 176.117 0.110 0.000 1.023 114 I CA -0.681 60.708 61.300 0.148 0.000 1.083 114 I CB 1.886 39.945 38.000 0.097 0.000 1.245 114 I HN 0.640 nan 8.210 nan 0.000 0.434 115 A N 4.265 127.163 122.820 0.130 0.000 2.409 115 A HA 0.561 4.918 4.320 0.061 0.000 0.262 115 A C 1.149 178.678 177.584 -0.092 0.000 1.113 115 A CA 0.166 52.127 52.037 -0.128 0.000 0.790 115 A CB 0.773 19.356 19.000 -0.694 0.000 1.046 115 A HN 0.958 nan 8.150 nan 0.000 0.496 116 A N 2.535 125.310 122.820 -0.076 0.000 2.014 116 A HA -0.120 4.237 4.320 0.061 0.000 0.218 116 A C 1.716 179.261 177.584 -0.065 0.000 1.163 116 A CA 1.531 53.541 52.037 -0.044 0.000 0.652 116 A CB -0.699 18.287 19.000 -0.023 0.000 0.808 116 A HN 0.945 nan 8.150 nan 0.000 0.449 117 N N -0.331 118.303 118.700 -0.110 0.000 2.348 117 N HA -0.110 4.666 4.740 0.061 0.000 0.185 117 N C -0.102 175.350 175.510 -0.097 0.000 1.019 117 N CA 0.643 53.628 53.050 -0.109 0.000 0.880 117 N CB 0.051 38.448 38.487 -0.150 0.000 0.965 117 N HN 0.602 nan 8.380 nan 0.000 0.437 118 E N -0.560 119.578 120.200 -0.103 0.000 2.171 118 E HA 0.164 4.551 4.350 0.061 0.000 0.271 118 E C -1.876 174.697 176.600 -0.045 0.000 0.916 118 E CA -2.007 54.352 56.400 -0.068 0.000 0.774 118 E CB 2.019 31.686 29.700 -0.054 0.000 1.128 118 E HN -0.016 nan 8.360 nan 0.000 0.403 119 P HA -0.157 nan 4.420 nan 0.000 0.200 119 P C -0.096 177.175 177.300 -0.049 0.000 1.007 119 P CA 0.589 63.668 63.100 -0.036 0.000 0.916 119 P CB 0.195 31.875 31.700 -0.033 0.000 0.696 120 C N -0.351 118.912 119.300 -0.062 0.000 2.604 120 C HA 0.278 4.774 4.460 0.061 0.000 0.396 120 C C -1.963 172.942 174.990 -0.141 0.000 1.282 120 C CA -1.084 57.876 59.018 -0.097 0.000 2.292 120 C CB -0.864 26.824 27.740 -0.086 0.000 2.633 120 C HN 0.301 nan 8.230 nan 0.000 0.620 121 P HA 0.100 nan 4.420 nan 0.000 0.260 121 P C 0.049 177.214 177.300 -0.225 0.000 1.185 121 P CA 0.345 63.217 63.100 -0.379 0.000 0.763 121 P CB 0.286 31.436 31.700 -0.917 0.000 0.776 122 R N 5.964 126.408 120.500 -0.094 0.000 2.679 122 R HA 0.006 4.382 4.340 0.061 0.000 0.268 122 R C -1.364 174.883 176.300 -0.088 0.000 1.044 122 R CA -0.918 55.137 56.100 -0.076 0.000 1.105 122 R CB -0.118 30.131 30.300 -0.085 0.000 0.989 122 R HN 0.329 nan 8.270 nan 0.000 0.447 123 P HA -0.211 nan 4.420 nan 0.000 0.216 123 P C 0.524 177.735 177.300 -0.148 0.000 1.157 123 P CA 1.521 64.551 63.100 -0.116 0.000 0.880 123 P CB 0.202 31.826 31.700 -0.126 0.000 0.791 124 Q N -1.501 118.173 119.800 -0.210 0.000 2.124 124 Q HA -0.098 4.279 4.340 0.061 0.000 0.202 124 Q C 2.163 177.809 176.000 -0.590 0.000 0.977 124 Q CA 1.887 57.395 55.803 -0.492 0.000 0.850 124 Q CB -1.504 26.914 28.738 -0.533 0.000 0.901 124 Q HN 0.229 nan 8.270 nan 0.000 0.429 125 T N 0.281 114.658 114.554 -0.294 0.000 2.788 125 T HA -0.114 4.273 4.350 0.061 0.000 0.268 125 T C 1.620 176.346 174.700 0.044 0.000 1.044 125 T CA 1.120 63.087 62.100 -0.222 0.000 1.139 125 T CB -0.099 68.742 68.868 -0.045 0.000 0.867 125 T HN 0.234 nan 8.240 nan 0.000 0.454 126 R N 0.938 121.450 120.500 0.020 0.000 2.081 126 R HA -0.055 4.322 4.340 0.061 0.000 0.235 126 R C 2.530 178.931 176.300 0.169 0.000 1.131 126 R CA 1.348 57.556 56.100 0.180 0.000 0.960 126 R CB -0.180 30.160 30.300 0.067 0.000 0.856 126 R HN 0.534 nan 8.270 nan 0.000 0.436 127 E N -0.516 119.735 120.200 0.085 0.000 2.150 127 E HA -0.171 4.216 4.350 0.061 0.000 0.193 127 E C 1.809 178.528 176.600 0.199 0.000 0.985 127 E CA 0.952 57.438 56.400 0.143 0.000 0.814 127 E CB -0.094 29.740 29.700 0.223 0.000 0.752 127 E HN 0.617 nan 8.360 nan 0.000 0.466 128 H N 0.167 119.327 119.070 0.150 0.000 2.321 128 H HA -0.118 4.472 4.556 0.057 0.000 0.300 128 H C 2.208 177.555 175.328 0.033 0.000 1.087 128 H CA 0.731 56.819 56.048 0.068 0.000 1.319 128 H CB 0.131 29.917 29.762 0.040 0.000 1.379 128 H HN 0.044 nan 8.280 nan 0.000 0.501 129 L N 0.722 122.061 121.223 0.192 0.000 2.141 129 L HA -0.115 4.262 4.340 0.061 0.000 0.209 129 L C 2.336 179.215 176.870 0.016 0.000 1.094 129 L CA 1.203 56.069 54.840 0.044 0.000 0.763 129 L CB -0.439 41.577 42.059 -0.071 0.000 0.908 129 L HN 0.289 nan 8.230 nan 0.000 0.437 130 M N -1.331 118.309 119.600 0.067 0.000 2.117 130 M HA -0.168 4.349 4.480 0.061 0.000 0.262 130 M C 2.091 178.400 176.300 0.015 0.000 1.065 130 M CA 1.877 57.206 55.300 0.047 0.000 1.114 130 M CB -0.102 32.547 32.600 0.082 0.000 1.361 130 M HN 0.325 nan 8.290 nan 0.000 0.408 131 A N 0.709 123.542 122.820 0.022 0.000 1.873 131 A HA -0.106 4.250 4.320 0.061 0.000 0.215 131 A C 1.972 179.515 177.584 -0.068 0.000 1.186 131 A CA 1.353 53.371 52.037 -0.032 0.000 0.616 131 A CB -0.981 18.008 19.000 -0.019 0.000 0.823 131 A HN 0.587 nan 8.150 nan 0.000 0.442 132 L N -0.960 120.235 121.223 -0.047 0.000 2.083 132 L HA -0.237 4.140 4.340 0.061 0.000 0.209 132 L C 2.831 179.655 176.870 -0.076 0.000 1.083 132 L CA 1.680 56.481 54.840 -0.066 0.000 0.752 132 L CB -0.435 41.590 42.059 -0.057 0.000 0.899 132 L HN 0.485 nan 8.230 nan 0.000 0.433 133 Q N 0.720 120.479 119.800 -0.069 0.000 2.046 133 Q HA -0.166 4.211 4.340 0.061 0.000 0.200 133 Q C 2.112 178.061 176.000 -0.085 0.000 0.975 133 Q CA 1.702 57.464 55.803 -0.069 0.000 0.836 133 Q CB -0.199 28.508 28.738 -0.053 0.000 0.896 133 Q HN 0.444 nan 8.270 nan 0.000 0.428 134 I N 0.700 121.206 120.570 -0.107 0.000 2.163 134 I HA -0.266 3.940 4.170 0.061 0.000 0.243 134 I C 2.062 178.044 176.117 -0.224 0.000 1.085 134 I CA 1.483 62.672 61.300 -0.186 0.000 1.347 134 I CB -0.415 37.410 38.000 -0.292 0.000 1.044 134 I HN 0.405 nan 8.210 nan 0.000 0.408 135 I N -1.609 118.845 120.570 -0.193 0.000 3.684 135 I HA 0.302 4.509 4.170 0.061 0.000 0.304 135 I C 1.357 177.407 176.117 -0.111 0.000 1.278 135 I CA 0.591 61.791 61.300 -0.167 0.000 1.272 135 I CB -0.510 37.398 38.000 -0.152 0.000 1.029 135 I HN 0.292 nan 8.210 nan 0.000 0.458 136 G N 2.224 110.967 108.800 -0.095 0.000 2.221 136 G HA2 -0.333 3.663 3.960 0.061 0.000 0.265 136 G HA3 -0.333 3.663 3.960 0.061 0.000 0.265 136 G C 0.009 174.875 174.900 -0.057 0.000 1.041 136 G CA 0.514 45.573 45.100 -0.069 0.000 0.807 136 G HN 0.624 nan 8.290 nan 0.000 0.502 137 Q N 0.117 119.880 119.800 -0.061 0.000 2.361 137 Q HA 0.579 4.956 4.340 0.061 0.000 0.250 137 Q C 1.150 177.124 176.000 -0.042 0.000 1.023 137 Q CA -0.036 55.737 55.803 -0.049 0.000 0.915 137 Q CB 0.565 29.270 28.738 -0.054 0.000 1.238 137 Q HN 0.487 nan 8.270 nan 0.000 0.451 138 K N 2.462 122.844 120.400 -0.029 0.000 2.360 138 K HA 0.224 4.581 4.320 0.061 0.000 0.196 138 K C -0.202 176.400 176.600 0.004 0.000 1.049 138 K CA -0.111 56.165 56.287 -0.019 0.000 1.049 138 K CB 0.643 33.135 32.500 -0.014 0.000 0.881 138 K HN 0.442 nan 8.250 nan 0.000 0.542 139 N N 2.320 121.027 118.700 0.011 0.000 2.895 139 N HA 0.138 4.915 4.740 0.061 0.000 0.277 139 N C -0.678 174.851 175.510 0.031 0.000 1.185 139 N CA 0.532 53.608 53.050 0.044 0.000 1.106 139 N CB 0.184 38.691 38.487 0.032 0.000 1.422 139 N HN 0.162 nan 8.380 nan 0.000 0.521 140 I N 1.363 121.941 120.570 0.014 0.000 2.562 140 I HA 0.479 4.686 4.170 0.061 0.000 0.301 140 I C 0.141 176.207 176.117 -0.085 0.000 1.003 140 I CA -0.795 60.486 61.300 -0.032 0.000 1.127 140 I CB 1.851 39.816 38.000 -0.058 0.000 1.304 140 I HN -0.006 nan 8.210 nan 0.000 0.446 141 I N 5.832 126.348 120.570 -0.089 0.000 2.545 141 I HA 0.437 4.644 4.170 0.061 0.000 0.292 141 I C -0.737 175.316 176.117 -0.108 0.000 1.040 141 I CA -0.539 60.670 61.300 -0.150 0.000 1.068 141 I CB 2.444 40.387 38.000 -0.095 0.000 1.251 141 I HN 0.346 nan 8.210 nan 0.000 0.424 142 I N 5.032 125.523 120.570 -0.133 0.000 2.354 142 I HA 0.497 4.704 4.170 0.061 0.000 0.292 142 I C 0.120 176.196 176.117 -0.069 0.000 0.989 142 I CA -0.431 60.816 61.300 -0.089 0.000 1.188 142 I CB 1.751 39.686 38.000 -0.108 0.000 1.342 142 I HN 0.590 nan 8.210 nan 0.000 0.457 143 A N 6.490 129.290 122.820 -0.033 0.000 2.256 143 A HA 0.330 4.687 4.320 0.061 0.000 0.317 143 A C -0.236 177.345 177.584 -0.005 0.000 1.318 143 A CA -0.459 51.566 52.037 -0.019 0.000 0.894 143 A CB 0.603 19.597 19.000 -0.011 0.000 1.165 143 A HN 0.747 nan 8.150 nan 0.000 0.525 144 Q N 3.299 123.095 119.800 -0.007 0.000 2.566 144 Q HA 0.115 4.492 4.340 0.061 0.000 0.221 144 Q C -0.221 175.780 176.000 0.002 0.000 1.195 144 Q CA -0.097 55.708 55.803 0.002 0.000 0.967 144 Q CB 0.019 28.765 28.738 0.013 0.000 1.337 144 Q HN 0.899 nan 8.270 nan 0.000 0.553 145 N N 2.324 121.022 118.700 -0.002 0.000 2.463 145 N HA 0.105 4.882 4.740 0.061 0.000 0.270 145 N C -0.731 174.752 175.510 -0.045 0.000 1.205 145 N CA -0.213 52.826 53.050 -0.018 0.000 0.974 145 N CB 0.493 38.978 38.487 -0.004 0.000 1.197 145 N HN 0.485 nan 8.380 nan 0.000 0.504 146 K N 0.818 121.181 120.400 -0.062 0.000 3.181 146 K HA -0.125 4.232 4.320 0.061 0.000 0.269 146 K C 0.872 177.427 176.600 -0.076 0.000 1.097 146 K CA 0.376 56.612 56.287 -0.086 0.000 0.783 146 K CB -1.831 30.608 32.500 -0.101 0.000 1.267 146 K HN 0.581 nan 8.250 nan 0.000 0.484 147 I N -1.478 119.053 120.570 -0.064 0.000 2.876 147 I HA -0.086 4.121 4.170 0.061 0.000 0.264 147 I C 1.985 178.072 176.117 -0.049 0.000 1.204 147 I CA 0.750 62.026 61.300 -0.040 0.000 1.485 147 I CB -0.159 37.833 38.000 -0.015 0.000 1.103 147 I HN 0.171 nan 8.210 nan 0.000 0.446 148 E N 2.557 122.698 120.200 -0.099 0.000 2.511 148 E HA -0.065 4.322 4.350 0.061 0.000 0.196 148 E C 1.557 178.121 176.600 -0.059 0.000 1.066 148 E CA 0.638 56.979 56.400 -0.099 0.000 0.871 148 E CB -0.227 29.283 29.700 -0.316 0.000 0.863 148 E HN 0.665 nan 8.360 nan 0.000 0.520 149 L N 0.459 121.647 121.223 -0.059 0.000 2.609 149 L HA 0.189 4.565 4.340 0.061 0.000 0.230 149 L C 0.913 177.766 176.870 -0.029 0.000 1.087 149 L CA -0.038 54.777 54.840 -0.042 0.000 0.874 149 L CB 0.705 42.730 42.059 -0.056 0.000 1.114 149 L HN -0.026 nan 8.230 nan 0.000 0.488 150 V N -3.267 116.631 119.914 -0.027 0.000 2.919 150 V HA 0.475 4.632 4.120 0.061 0.000 0.316 150 V C -0.596 175.493 176.094 -0.008 0.000 1.077 150 V CA -1.092 61.197 62.300 -0.018 0.000 0.977 150 V CB 1.782 33.593 31.823 -0.020 0.000 1.039 150 V HN 0.118 nan 8.190 nan 0.000 0.441 151 D N 1.538 121.935 120.400 -0.005 0.000 2.411 151 D HA 0.125 4.802 4.640 0.061 0.000 0.251 151 D C 0.747 177.047 176.300 -0.001 0.000 1.201 151 D CA -0.562 53.437 54.000 -0.001 0.000 0.996 151 D CB 1.382 42.181 40.800 -0.002 0.000 1.101 151 D HN 0.618 nan 8.370 nan 0.000 0.504 152 K N -0.181 120.218 120.400 -0.001 0.000 2.286 152 K HA -0.238 4.119 4.320 0.061 0.000 0.203 152 K C 1.572 178.168 176.600 -0.007 0.000 1.045 152 K CA 1.558 57.842 56.287 -0.005 0.000 0.935 152 K CB -0.048 32.448 32.500 -0.007 0.000 0.737 152 K HN 0.366 nan 8.250 nan 0.000 0.460 153 E N 0.362 120.559 120.200 -0.004 0.000 2.079 153 E HA 0.076 4.463 4.350 0.061 0.000 0.191 153 E C 1.386 177.988 176.600 0.003 0.000 0.961 153 E CA 1.229 57.627 56.400 -0.004 0.000 0.823 153 E CB 0.060 29.758 29.700 -0.004 0.000 0.789 153 E HN 0.251 nan 8.360 nan 0.000 0.459 154 K N 0.148 120.549 120.400 0.002 0.000 2.280 154 K HA -0.051 4.306 4.320 0.061 0.000 0.202 154 K C 1.942 178.551 176.600 0.015 0.000 1.047 154 K CA 0.860 57.150 56.287 0.005 0.000 0.942 154 K CB -0.065 32.433 32.500 -0.003 0.000 0.739 154 K HN 0.134 nan 8.250 nan 0.000 0.457 155 A N 1.354 124.184 122.820 0.017 0.000 1.898 155 A HA -0.091 4.266 4.320 0.061 0.000 0.216 155 A C 2.051 179.675 177.584 0.067 0.000 1.181 155 A CA 1.032 53.090 52.037 0.035 0.000 0.620 155 A CB -0.475 18.540 19.000 0.025 0.000 0.819 155 A HN 0.144 nan 8.150 nan 0.000 0.442 156 L N -0.771 120.474 121.223 0.036 0.000 2.141 156 L HA -0.154 4.223 4.340 0.061 0.000 0.209 156 L C 2.587 179.502 176.870 0.075 0.000 1.094 156 L CA 1.559 56.417 54.840 0.029 0.000 0.763 156 L CB -0.447 41.597 42.059 -0.026 0.000 0.908 156 L HN 0.449 nan 8.230 nan 0.000 0.437 157 E N 1.073 121.306 120.200 0.054 0.000 2.072 157 E HA -0.236 4.150 4.350 0.061 0.000 0.191 157 E C 1.847 178.491 176.600 0.073 0.000 0.985 157 E CA 1.509 57.941 56.400 0.053 0.000 0.801 157 E CB -0.163 29.553 29.700 0.027 0.000 0.750 157 E HN 0.341 nan 8.360 nan 0.000 0.452 158 N N -0.898 117.844 118.700 0.069 0.000 2.166 158 N HA -0.223 4.554 4.740 0.061 0.000 0.186 158 N C 1.796 177.362 175.510 0.093 0.000 1.019 158 N CA 1.496 54.581 53.050 0.057 0.000 0.856 158 N CB -0.491 38.019 38.487 0.037 0.000 0.993 158 N HN 0.333 nan 8.380 nan 0.000 0.426 159 Y N 0.989 121.294 120.300 0.007 0.000 2.128 159 Y HA -0.147 4.442 4.550 0.065 0.000 0.284 159 Y C 2.254 178.167 175.900 0.021 0.000 1.154 159 Y CA 1.675 59.782 58.100 0.013 0.000 1.149 159 Y CB -0.047 38.416 38.460 0.004 0.000 0.976 159 Y HN 0.078 nan 8.280 nan 0.000 0.505 160 R N -0.138 120.525 120.500 0.272 0.000 2.091 160 R HA -0.216 4.161 4.340 0.061 0.000 0.238 160 R C 2.234 178.593 176.300 0.100 0.000 1.136 160 R CA 1.931 58.139 56.100 0.179 0.000 0.959 160 R CB -0.495 29.875 30.300 0.116 0.000 0.856 160 R HN 0.530 nan 8.270 nan 0.000 0.437 161 Q N 0.470 120.313 119.800 0.073 0.000 2.084 161 Q HA -0.134 4.243 4.340 0.061 0.000 0.202 161 Q C 2.211 178.254 176.000 0.072 0.000 0.978 161 Q CA 1.347 57.180 55.803 0.050 0.000 0.844 161 Q CB -0.159 28.589 28.738 0.016 0.000 0.898 161 Q HN 0.401 nan 8.270 nan 0.000 0.426 162 I N 0.666 121.261 120.570 0.041 0.000 2.226 162 I HA -0.264 3.943 4.170 0.061 0.000 0.245 162 I C 2.158 178.299 176.117 0.041 0.000 1.100 162 I CA 0.873 62.213 61.300 0.065 0.000 1.374 162 I CB -0.228 37.725 38.000 -0.078 0.000 1.057 162 I HN 0.085 nan 8.210 nan 0.000 0.413 163 K N 0.959 121.344 120.400 -0.025 0.000 2.097 163 K HA -0.171 4.186 4.320 0.061 0.000 0.206 163 K C 1.892 178.513 176.600 0.035 0.000 1.049 163 K CA 1.436 57.717 56.287 -0.010 0.000 0.933 163 K CB -0.363 32.163 32.500 0.043 0.000 0.717 163 K HN 0.476 nan 8.250 nan 0.000 0.442 164 E N -0.145 120.099 120.200 0.074 0.000 2.072 164 E HA -0.137 4.250 4.350 0.061 0.000 0.191 164 E C 1.896 178.573 176.600 0.129 0.000 0.985 164 E CA 0.731 57.181 56.400 0.084 0.000 0.801 164 E CB -0.253 29.498 29.700 0.084 0.000 0.750 164 E HN 0.279 nan 8.360 nan 0.000 0.452 165 F N 1.971 121.910 119.950 -0.020 0.000 2.161 165 F HA -0.181 4.380 4.527 0.056 0.000 0.300 165 F C 2.174 177.961 175.800 -0.022 0.000 1.089 165 F CA 1.212 59.200 58.000 -0.019 0.000 1.282 165 F CB 0.063 39.049 39.000 -0.023 0.000 1.010 165 F HN -0.019 nan 8.300 nan 0.000 0.485 166 I N -1.541 118.920 120.570 -0.183 0.000 3.728 166 I HA 0.077 4.284 4.170 0.061 0.000 0.307 166 I C 0.688 176.705 176.117 -0.166 0.000 1.276 166 I CA 0.003 61.120 61.300 -0.306 0.000 1.285 166 I CB -0.876 36.982 38.000 -0.235 0.000 1.038 166 I HN 0.055 nan 8.210 nan 0.000 0.445 167 E N 2.555 122.705 120.200 -0.083 0.000 2.480 167 E HA 0.166 4.552 4.350 0.061 0.000 0.258 167 E C 1.256 177.824 176.600 -0.053 0.000 0.984 167 E CA 0.991 57.363 56.400 -0.047 0.000 0.930 167 E CB 0.193 29.887 29.700 -0.010 0.000 0.936 167 E HN 0.579 nan 8.360 nan 0.000 0.466 168 G N 3.202 111.974 108.800 -0.047 0.000 2.179 168 G HA2 -0.304 3.693 3.960 0.061 0.000 0.260 168 G HA3 -0.304 3.693 3.960 0.061 0.000 0.260 168 G C 0.320 175.185 174.900 -0.058 0.000 0.977 168 G CA 0.687 45.763 45.100 -0.041 0.000 0.641 168 G HN 0.820 nan 8.290 nan 0.000 0.533 169 T N -3.021 111.479 114.554 -0.091 0.000 2.938 169 T HA 0.651 5.038 4.350 0.061 0.000 0.285 169 T C 1.756 176.398 174.700 -0.097 0.000 1.028 169 T CA 0.554 62.588 62.100 -0.110 0.000 1.005 169 T CB 1.653 70.408 68.868 -0.189 0.000 1.157 169 T HN 1.290 nan 8.240 nan 0.000 0.550 170 V N -1.466 118.393 119.914 -0.092 0.000 2.982 170 V HA 0.148 4.305 4.120 0.061 0.000 0.265 170 V C 2.253 178.298 176.094 -0.081 0.000 1.122 170 V CA 1.478 63.734 62.300 -0.074 0.000 1.143 170 V CB -1.883 29.899 31.823 -0.068 0.000 0.726 170 V HN 1.006 nan 8.190 nan 0.000 0.507 171 A N -0.208 122.540 122.820 -0.120 0.000 2.308 171 A HA 0.186 4.543 4.320 0.061 0.000 0.217 171 A C 2.043 179.554 177.584 -0.121 0.000 1.216 171 A CA 0.547 52.508 52.037 -0.128 0.000 0.864 171 A CB -0.319 18.574 19.000 -0.177 0.000 0.902 171 A HN 0.613 nan 8.150 nan 0.000 0.499 172 E N 0.968 121.107 120.200 -0.102 0.000 2.147 172 E HA -0.235 4.152 4.350 0.061 0.000 0.199 172 E C 0.699 177.266 176.600 -0.054 0.000 1.005 172 E CA 1.566 57.919 56.400 -0.078 0.000 0.810 172 E CB -0.074 29.593 29.700 -0.054 0.000 0.736 172 E HN 0.557 nan 8.360 nan 0.000 0.460 173 N N 0.015 118.695 118.700 -0.035 0.000 2.268 173 N HA 0.122 4.899 4.740 0.061 0.000 0.204 173 N C -0.677 174.809 175.510 -0.040 0.000 1.124 173 N CA 0.442 53.491 53.050 -0.003 0.000 0.838 173 N CB 0.801 39.317 38.487 0.049 0.000 0.994 173 N HN 0.113 nan 8.380 nan 0.000 0.489 174 A N 1.892 124.644 122.820 -0.113 0.000 2.425 174 A HA 0.431 4.788 4.320 0.061 0.000 0.249 174 A C -2.141 175.263 177.584 -0.300 0.000 1.084 174 A CA -0.841 51.057 52.037 -0.232 0.000 0.781 174 A CB 0.068 18.955 19.000 -0.187 0.000 1.019 174 A HN -0.029 nan 8.150 nan 0.000 0.490 175 P HA 0.381 nan 4.420 nan 0.000 0.274 175 P C -0.854 176.295 177.300 -0.251 0.000 1.231 175 P CA 0.010 62.878 63.100 -0.387 0.000 0.790 175 P CB 0.571 31.910 31.700 -0.602 0.000 0.951 176 I N 2.894 123.371 120.570 -0.155 0.000 2.390 176 I HA 0.334 4.541 4.170 0.061 0.000 0.283 176 I C -0.195 175.914 176.117 -0.015 0.000 1.016 176 I CA -0.363 60.840 61.300 -0.162 0.000 1.151 176 I CB 0.670 38.403 38.000 -0.445 0.000 1.293 176 I HN 0.098 nan 8.210 nan 0.000 0.458 177 I N 8.312 128.865 120.570 -0.028 0.000 2.307 177 I HA 0.321 4.528 4.170 0.061 0.000 0.289 177 I C -2.360 173.776 176.117 0.032 0.000 1.021 177 I CA -1.974 59.335 61.300 0.015 0.000 1.224 177 I CB 1.084 39.078 38.000 -0.010 0.000 1.376 177 I HN 0.201 nan 8.210 nan 0.000 0.470 178 P HA 0.261 nan 4.420 nan 0.000 0.276 178 P C -0.740 176.578 177.300 0.030 0.000 1.253 178 P CA 0.068 63.200 63.100 0.054 0.000 0.766 178 P CB 0.381 32.123 31.700 0.069 0.000 0.845 179 I N -1.181 119.398 120.570 0.015 0.000 2.994 179 I HA 0.707 4.914 4.170 0.061 0.000 0.306 179 I C -0.796 175.313 176.117 -0.014 0.000 1.195 179 I CA -0.999 60.307 61.300 0.010 0.000 1.001 179 I CB 2.714 40.721 38.000 0.012 0.000 1.244 179 I HN 0.051 nan 8.210 nan 0.000 0.437 180 S N 2.607 118.297 115.700 -0.016 0.000 2.542 180 S HA 0.645 5.152 4.470 0.061 0.000 0.245 180 S C 0.696 175.276 174.600 -0.034 0.000 1.325 180 S CA 0.031 58.187 58.200 -0.074 0.000 1.176 180 S CB 1.097 64.219 63.200 -0.130 0.000 1.045 180 S HN 0.908 nan 8.310 nan 0.000 0.481 181 A N 4.234 127.034 122.820 -0.033 0.000 2.070 181 A HA 0.013 4.370 4.320 0.061 0.000 0.220 181 A C 1.806 179.392 177.584 0.003 0.000 1.159 181 A CA 1.102 53.134 52.037 -0.009 0.000 0.656 181 A CB -0.400 18.590 19.000 -0.016 0.000 0.800 181 A HN 0.738 nan 8.150 nan 0.000 0.453 182 L N -0.976 120.230 121.223 -0.028 0.000 2.072 182 L HA -0.060 4.317 4.340 0.061 0.000 0.205 182 L C 2.104 179.070 176.870 0.160 0.000 1.079 182 L CA 2.096 56.949 54.840 0.020 0.000 0.752 182 L CB -0.577 41.451 42.059 -0.051 0.000 0.906 182 L HN 0.588 nan 8.230 nan 0.000 0.436 183 H N -1.804 117.271 119.070 0.009 0.000 2.562 183 H HA 0.269 4.862 4.556 0.062 0.000 0.267 183 H C 1.348 176.689 175.328 0.022 0.000 0.959 183 H CA 0.281 56.336 56.048 0.012 0.000 1.204 183 H CB 0.307 30.079 29.762 0.017 0.000 1.430 183 H HN 0.460 nan 8.280 nan 0.000 0.545 184 G N 0.997 109.882 108.800 0.142 0.000 2.143 184 G HA2 -0.286 3.711 3.960 0.061 0.000 0.249 184 G HA3 -0.286 3.711 3.960 0.061 0.000 0.249 184 G C 0.322 175.312 174.900 0.150 0.000 0.981 184 G CA 0.088 45.256 45.100 0.113 0.000 0.665 184 G HN 0.597 nan 8.290 nan 0.000 0.528 185 A N -0.205 122.699 122.820 0.140 0.000 2.450 185 A HA 0.622 4.978 4.320 0.061 0.000 0.255 185 A C 1.215 178.853 177.584 0.091 0.000 1.096 185 A CA 1.150 53.263 52.037 0.125 0.000 0.778 185 A CB -0.123 18.945 19.000 0.114 0.000 1.031 185 A HN 1.371 nan 8.150 nan 0.000 0.494 186 N N 0.376 119.126 118.700 0.083 0.000 2.936 186 N HA -0.179 4.598 4.740 0.061 0.000 0.236 186 N C 0.683 176.237 175.510 0.073 0.000 0.930 186 N CA 1.160 54.243 53.050 0.055 0.000 0.966 186 N CB -1.181 37.330 38.487 0.040 0.000 1.090 186 N HN 0.586 nan 8.380 nan 0.000 0.592 187 I N 1.214 121.853 120.570 0.115 0.000 2.335 187 I HA -0.225 3.982 4.170 0.061 0.000 0.251 187 I C 2.185 178.388 176.117 0.144 0.000 1.129 187 I CA 1.964 63.336 61.300 0.119 0.000 1.402 187 I CB -1.075 37.007 38.000 0.136 0.000 1.069 187 I HN 0.394 nan 8.210 nan 0.000 0.424 188 D N 0.921 121.428 120.400 0.179 0.000 2.178 188 D HA -0.119 4.558 4.640 0.061 0.000 0.202 188 D C 2.088 178.443 176.300 0.092 0.000 0.974 188 D CA 0.894 54.994 54.000 0.166 0.000 0.841 188 D CB -0.807 40.022 40.800 0.048 0.000 0.953 188 D HN 0.228 nan 8.370 nan 0.000 0.478 189 V N 0.797 120.740 119.914 0.048 0.000 2.358 189 V HA -0.191 3.966 4.120 0.061 0.000 0.246 189 V C 2.603 178.715 176.094 0.029 0.000 1.047 189 V CA 1.206 63.524 62.300 0.030 0.000 1.035 189 V CB -0.603 31.233 31.823 0.021 0.000 0.658 189 V HN 0.151 nan 8.190 nan 0.000 0.452 190 L N 0.097 121.345 121.223 0.041 0.000 2.056 190 L HA -0.083 4.294 4.340 0.061 0.000 0.207 190 L C 2.345 179.243 176.870 0.048 0.000 1.078 190 L CA 1.862 56.725 54.840 0.037 0.000 0.749 190 L CB -0.521 41.562 42.059 0.039 0.000 0.901 190 L HN 0.130 nan 8.230 nan 0.000 0.433 191 V N -0.044 119.911 119.914 0.068 0.000 2.407 191 V HA -0.295 3.862 4.120 0.061 0.000 0.248 191 V C 2.635 178.683 176.094 -0.075 0.000 1.055 191 V CA 2.089 64.430 62.300 0.068 0.000 1.049 191 V CB -0.789 31.123 31.823 0.149 0.000 0.662 191 V HN 0.535 nan 8.190 nan 0.000 0.455 192 K N 0.387 120.692 120.400 -0.158 0.000 2.148 192 K HA -0.096 4.261 4.320 0.061 0.000 0.204 192 K C 2.161 178.652 176.600 -0.181 0.000 1.050 192 K CA 1.280 57.311 56.287 -0.427 0.000 0.942 192 K CB -0.272 32.034 32.500 -0.324 0.000 0.724 192 K HN 0.420 nan 8.250 nan 0.000 0.446 193 A N 1.213 124.027 122.820 -0.009 0.000 1.972 193 A HA -0.109 4.248 4.320 0.061 0.000 0.219 193 A C 1.993 179.678 177.584 0.169 0.000 1.169 193 A CA 1.195 53.330 52.037 0.162 0.000 0.635 193 A CB -0.492 18.556 19.000 0.081 0.000 0.810 193 A HN 0.343 nan 8.150 nan 0.000 0.446 194 I N -0.488 120.116 120.570 0.058 0.000 2.286 194 I HA -0.198 4.009 4.170 0.061 0.000 0.248 194 I C 2.402 178.516 176.117 -0.005 0.000 1.115 194 I CA 1.109 62.441 61.300 0.053 0.000 1.392 194 I CB -0.227 37.809 38.000 0.061 0.000 1.065 194 I HN 0.286 nan 8.210 nan 0.000 0.418 195 E N 0.656 120.801 120.200 -0.091 0.000 2.072 195 E HA -0.175 4.212 4.350 0.061 0.000 0.190 195 E C 1.670 178.194 176.600 -0.127 0.000 0.982 195 E CA 1.129 57.447 56.400 -0.137 0.000 0.803 195 E CB -0.206 29.334 29.700 -0.268 0.000 0.755 195 E HN 0.493 nan 8.360 nan 0.000 0.453 196 D N -0.593 119.730 120.400 -0.128 0.000 2.183 196 D HA -0.047 4.630 4.640 0.061 0.000 0.205 196 D C 1.480 177.524 176.300 -0.427 0.000 0.962 196 D CA 0.693 54.531 54.000 -0.271 0.000 0.849 196 D CB -0.148 40.460 40.800 -0.320 0.000 0.978 196 D HN 0.177 nan 8.370 nan 0.000 0.488 197 F N -0.089 119.825 119.950 -0.061 0.000 2.731 197 F HA 0.319 4.882 4.527 0.061 0.000 0.298 197 F C 1.172 176.945 175.800 -0.044 0.000 1.106 197 F CA 0.108 58.081 58.000 -0.046 0.000 1.329 197 F CB 0.678 39.655 39.000 -0.038 0.000 1.100 197 F HN -0.213 nan 8.300 nan 0.000 0.592 198 I N 2.143 122.759 120.570 0.077 0.000 2.953 198 I HA 0.203 4.410 4.170 0.061 0.000 0.325 198 I C -2.500 173.604 176.117 -0.022 0.000 1.421 198 I CA -1.650 59.666 61.300 0.027 0.000 0.845 198 I CB 0.272 38.287 38.000 0.025 0.000 2.186 198 I HN -0.240 nan 8.210 nan 0.000 0.604 199 P HA 0.101 nan 4.420 nan 0.000 0.274 199 P C -0.022 177.250 177.300 -0.046 0.000 1.237 199 P CA 0.033 63.099 63.100 -0.057 0.000 0.793 199 P CB 0.661 32.316 31.700 -0.074 0.000 0.977 200 T N 4.107 118.633 114.554 -0.047 0.000 2.829 200 T HA 0.163 4.550 4.350 0.061 0.000 0.293 200 T C -1.606 173.072 174.700 -0.037 0.000 0.970 200 T CA -0.426 61.650 62.100 -0.041 0.000 1.168 200 T CB -0.694 68.147 68.868 -0.044 0.000 0.911 200 T HN 0.431 nan 8.240 nan 0.000 0.535 201 P HA 0.142 nan 4.420 nan 0.000 0.270 201 P C -0.465 176.820 177.300 -0.024 0.000 1.223 201 P CA -0.566 62.519 63.100 -0.024 0.000 0.785 201 P CB 0.673 32.363 31.700 -0.016 0.000 0.923 202 K N 2.943 123.330 120.400 -0.022 0.000 2.142 202 K HA 0.191 4.548 4.320 0.061 0.000 0.250 202 K C 0.646 177.240 176.600 -0.012 0.000 1.148 202 K CA 0.042 56.317 56.287 -0.020 0.000 1.040 202 K CB -0.215 32.274 32.500 -0.019 0.000 1.569 202 K HN 0.398 nan 8.250 nan 0.000 0.361 203 R N 0.933 121.427 120.500 -0.009 0.000 2.490 203 R HA 0.087 4.464 4.340 0.061 0.000 0.280 203 R C 0.120 176.427 176.300 0.011 0.000 1.077 203 R CA -0.525 55.578 56.100 0.005 0.000 1.065 203 R CB 0.642 30.952 30.300 0.016 0.000 1.003 203 R HN 0.265 nan 8.270 nan 0.000 0.470 204 D N 4.422 124.833 120.400 0.018 0.000 2.393 204 D HA 0.069 4.746 4.640 0.061 0.000 0.232 204 D C -1.329 174.995 176.300 0.040 0.000 1.192 204 D CA -2.178 51.835 54.000 0.022 0.000 0.882 204 D CB 1.145 41.956 40.800 0.018 0.000 1.038 204 D HN 0.298 nan 8.370 nan 0.000 0.499 205 P HA -0.068 nan 4.420 nan 0.000 0.230 205 P C 0.404 177.748 177.300 0.072 0.000 1.158 205 P CA 0.445 63.601 63.100 0.093 0.000 0.769 205 P CB 0.539 32.311 31.700 0.120 0.000 0.807 206 N N -0.226 118.502 118.700 0.047 0.000 2.353 206 N HA 0.045 4.821 4.740 0.061 0.000 0.185 206 N C 0.681 176.208 175.510 0.027 0.000 1.098 206 N CA 0.210 53.281 53.050 0.035 0.000 0.872 206 N CB 0.201 38.704 38.487 0.027 0.000 0.970 206 N HN 0.309 nan 8.380 nan 0.000 0.467 207 K N 1.661 122.078 120.400 0.028 0.000 2.336 207 K HA 0.130 4.487 4.320 0.061 0.000 0.262 207 K C -2.377 174.235 176.600 0.020 0.000 0.992 207 K CA -1.248 55.052 56.287 0.022 0.000 0.927 207 K CB -0.055 32.459 32.500 0.023 0.000 0.956 207 K HN -0.114 nan 8.250 nan 0.000 0.495 208 P HA -0.016 nan 4.420 nan 0.000 0.261 208 P C -2.373 174.934 177.300 0.012 0.000 1.183 208 P CA -0.686 62.422 63.100 0.012 0.000 0.761 208 P CB 0.057 31.764 31.700 0.012 0.000 0.785 209 P HA 0.136 nan 4.420 nan 0.000 0.271 209 P C -0.732 176.570 177.300 0.004 0.000 1.218 209 P CA 0.111 63.213 63.100 0.002 0.000 0.780 209 P CB 0.797 32.490 31.700 -0.011 0.000 0.901 210 K N 2.638 123.041 120.400 0.004 0.000 2.588 210 K HA 0.519 4.876 4.320 0.061 0.000 0.250 210 K C -1.341 175.261 176.600 0.004 0.000 0.972 210 K CA -0.618 55.673 56.287 0.007 0.000 0.821 210 K CB 1.598 34.106 32.500 0.014 0.000 1.249 210 K HN 0.493 nan 8.250 nan 0.000 0.442 211 M N 6.445 126.045 119.600 0.000 0.000 2.395 211 M HA 0.433 4.950 4.480 0.061 0.000 0.307 211 M C -1.799 174.502 176.300 0.001 0.000 1.091 211 M CA -0.856 54.442 55.300 -0.004 0.000 0.919 211 M CB 1.294 33.885 32.600 -0.015 0.000 1.662 211 M HN 0.573 nan 8.290 nan 0.000 0.440 212 L N 5.377 126.603 121.223 0.006 0.000 2.257 212 L HA 0.453 4.830 4.340 0.061 0.000 0.290 212 L C -0.584 176.290 176.870 0.005 0.000 1.044 212 L CA -1.056 53.790 54.840 0.009 0.000 0.810 212 L CB 1.299 43.369 42.059 0.018 0.000 1.193 212 L HN 0.464 nan 8.230 nan 0.000 0.425 213 V N 4.701 124.613 119.914 -0.003 0.000 2.470 213 V HA -0.015 4.142 4.120 0.061 0.000 0.276 213 V C 0.834 176.921 176.094 -0.010 0.000 1.040 213 V CA -0.073 62.221 62.300 -0.010 0.000 1.008 213 V CB 1.584 33.396 31.823 -0.019 0.000 0.990 213 V HN 0.641 nan 8.190 nan 0.000 0.477 214 L N 5.280 126.503 121.223 -0.001 0.000 2.200 214 L HA 0.362 4.739 4.340 0.061 0.000 0.200 214 L C 1.028 177.872 176.870 -0.044 0.000 1.072 214 L CA 1.459 56.305 54.840 0.011 0.000 0.787 214 L CB 0.001 42.106 42.059 0.077 0.000 0.957 214 L HN 0.565 nan 8.230 nan 0.000 0.459 215 R N -0.940 119.509 120.500 -0.085 0.000 2.774 215 R HA 0.615 4.992 4.340 0.061 0.000 0.272 215 R C -1.013 175.054 176.300 -0.388 0.000 1.000 215 R CA -0.197 55.729 56.100 -0.290 0.000 0.906 215 R CB 1.667 31.756 30.300 -0.351 0.000 1.227 215 R HN 0.134 nan 8.270 nan 0.000 0.468 216 S N 0.534 115.847 115.700 -0.644 0.000 2.547 216 S HA 0.841 5.348 4.470 0.061 0.000 0.281 216 S C -0.948 173.291 174.600 -0.601 0.000 1.118 216 S CA -0.681 57.274 58.200 -0.408 0.000 0.947 216 S CB 1.263 64.361 63.200 -0.170 0.000 1.053 216 S HN 0.366 nan 8.310 nan 0.000 0.482 217 F N 0.499 120.449 119.950 -0.001 0.000 2.706 217 F HA 0.675 5.238 4.527 0.061 0.000 0.328 217 F C -0.477 175.320 175.800 -0.006 0.000 1.123 217 F CA -0.979 57.017 58.000 -0.006 0.000 0.978 217 F CB 1.100 40.097 39.000 -0.006 0.000 1.404 217 F HN 0.609 nan 8.300 nan 0.000 0.497 218 D N 0.610 121.143 120.400 0.221 0.000 2.446 218 D HA 0.303 4.980 4.640 0.061 0.000 0.251 218 D C 0.294 176.648 176.300 0.090 0.000 1.137 218 D CA -0.346 53.718 54.000 0.106 0.000 0.890 218 D CB 1.581 42.399 40.800 0.029 0.000 1.071 218 D HN 0.402 nan 8.370 nan 0.000 0.528 219 V N 1.213 121.169 119.914 0.070 0.000 3.461 219 V HA 0.218 4.374 4.120 0.061 0.000 0.267 219 V C 0.581 176.685 176.094 0.016 0.000 1.186 219 V CA -0.294 62.017 62.300 0.019 0.000 1.154 219 V CB -0.741 31.080 31.823 -0.003 0.000 0.802 219 V HN 0.356 nan 8.190 nan 0.000 0.474 220 N N 3.094 121.811 118.700 0.029 0.000 2.411 220 N HA 0.035 4.812 4.740 0.061 0.000 0.265 220 N C 0.079 175.598 175.510 0.015 0.000 1.266 220 N CA 0.408 53.473 53.050 0.024 0.000 0.889 220 N CB 0.390 38.898 38.487 0.034 0.000 1.069 220 N HN 0.402 nan 8.380 nan 0.000 0.476 221 K N 2.532 122.938 120.400 0.011 0.000 2.579 221 K HA -0.049 4.308 4.320 0.061 0.000 0.277 221 K C -1.848 174.757 176.600 0.008 0.000 0.985 221 K CA -0.438 55.853 56.287 0.006 0.000 1.088 221 K CB -0.618 31.885 32.500 0.005 0.000 0.836 221 K HN 0.411 nan 8.250 nan 0.000 0.487 222 P HA -0.070 nan 4.420 nan 0.000 0.266 222 P C 0.093 177.398 177.300 0.009 0.000 1.162 222 P CA 0.603 63.706 63.100 0.005 0.000 0.758 222 P CB 0.444 32.146 31.700 0.003 0.000 0.774 229 L N 1.836 123.066 121.223 0.012 0.000 2.361 229 L HA 0.739 5.116 4.340 0.061 0.000 0.278 229 L C 0.608 177.491 176.870 0.023 0.000 1.113 229 L CA -0.608 54.245 54.840 0.022 0.000 0.849 229 L CB 0.240 42.317 42.059 0.030 0.000 1.155 229 L HN 0.783 nan 8.230 nan 0.000 0.452 230 V N 3.258 123.189 119.914 0.028 0.000 2.716 230 V HA 0.739 4.896 4.120 0.061 0.000 0.304 230 V C 1.365 177.486 176.094 0.044 0.000 1.053 230 V CA -0.268 62.050 62.300 0.031 0.000 0.984 230 V CB 1.420 33.263 31.823 0.033 0.000 1.021 230 V HN 1.180 nan 8.190 nan 0.000 0.467 231 G N 1.667 110.494 108.800 0.044 0.000 2.684 231 G HA2 0.423 4.420 3.960 0.061 0.000 0.255 231 G HA3 0.423 4.420 3.960 0.061 0.000 0.255 231 G C 0.512 175.450 174.900 0.065 0.000 1.219 231 G CA 0.079 45.210 45.100 0.052 0.000 0.901 231 G HN 1.133 nan 8.290 nan 0.000 0.548 232 G N -1.877 106.965 108.800 0.070 0.000 2.491 232 G HA2 0.413 4.410 3.960 0.061 0.000 0.238 232 G HA3 0.413 4.410 3.960 0.061 0.000 0.238 232 G C -0.410 174.543 174.900 0.088 0.000 1.277 232 G CA -0.158 44.991 45.100 0.081 0.000 0.851 232 G HN 0.651 nan 8.290 nan 0.000 0.573 233 V N 2.393 122.382 119.914 0.125 0.000 2.555 233 V HA 0.496 4.653 4.120 0.061 0.000 0.302 233 V C 0.090 176.286 176.094 0.170 0.000 1.038 233 V CA -0.591 61.795 62.300 0.143 0.000 0.887 233 V CB 1.601 33.520 31.823 0.159 0.000 0.991 233 V HN 0.581 nan 8.190 nan 0.000 0.434 234 L N 3.441 124.733 121.223 0.115 0.000 2.333 234 L HA 0.639 5.015 4.340 0.061 0.000 0.280 234 L C -1.104 175.819 176.870 0.089 0.000 1.004 234 L CA -0.588 54.299 54.840 0.079 0.000 0.820 234 L CB 1.975 44.053 42.059 0.031 0.000 1.247 234 L HN 0.497 nan 8.230 nan 0.000 0.416 235 D N 1.945 122.411 120.400 0.110 0.000 2.217 235 D HA 0.747 5.424 4.640 0.061 0.000 0.243 235 D C 0.069 176.378 176.300 0.014 0.000 1.054 235 D CA 0.117 54.169 54.000 0.088 0.000 0.838 235 D CB 2.270 43.202 40.800 0.220 0.000 1.162 235 D HN 0.715 nan 8.370 nan 0.000 0.472 236 G N -0.068 108.707 108.800 -0.041 0.000 2.554 236 G HA2 0.483 4.480 3.960 0.061 0.000 0.306 236 G HA3 0.483 4.480 3.960 0.061 0.000 0.306 236 G C -1.367 173.470 174.900 -0.105 0.000 1.320 236 G CA -0.642 44.428 45.100 -0.049 0.000 0.800 236 G HN 0.267 nan 8.290 nan 0.000 0.481 237 S N -0.166 115.504 115.700 -0.051 0.000 2.478 237 S HA 0.540 5.047 4.470 0.061 0.000 0.312 237 S C -0.142 174.449 174.600 -0.015 0.000 1.094 237 S CA -0.351 57.823 58.200 -0.044 0.000 1.081 237 S CB 1.177 64.409 63.200 0.053 0.000 1.007 237 S HN 0.472 nan 8.310 nan 0.000 0.475 238 I N 3.472 124.029 120.570 -0.022 0.000 2.337 238 I HA 0.111 4.318 4.170 0.061 0.000 0.291 238 I C 1.125 177.253 176.117 0.017 0.000 1.046 238 I CA -0.268 61.028 61.300 -0.006 0.000 1.324 238 I CB 1.044 39.035 38.000 -0.014 0.000 1.409 238 I HN 0.590 nan 8.210 nan 0.000 0.494 239 V N 2.152 122.078 119.914 0.020 0.000 3.643 239 V HA 0.278 4.435 4.120 0.061 0.000 0.280 239 V C 0.254 176.364 176.094 0.026 0.000 1.351 239 V CA 0.180 62.496 62.300 0.026 0.000 1.073 239 V CB -0.177 31.659 31.823 0.023 0.000 0.863 239 V HN 0.866 nan 8.190 nan 0.000 0.436 240 Q N -0.460 119.356 119.800 0.026 0.000 2.426 240 Q HA 0.531 4.907 4.340 0.061 0.000 0.278 240 Q C 0.229 176.247 176.000 0.030 0.000 1.007 240 Q CA 0.190 56.010 55.803 0.028 0.000 0.850 240 Q CB 1.958 30.710 28.738 0.022 0.000 1.427 240 Q HN 0.815 nan 8.270 nan 0.000 0.391 241 G N 2.548 111.373 108.800 0.042 0.000 2.566 241 G HA2 -0.325 3.672 3.960 0.061 0.000 0.280 241 G HA3 -0.325 3.672 3.960 0.061 0.000 0.280 241 G C -0.971 173.959 174.900 0.051 0.000 1.225 241 G CA 0.533 45.659 45.100 0.044 0.000 0.966 241 G HN 0.932 nan 8.290 nan 0.000 0.560 242 K N -1.616 118.784 120.400 -0.000 0.000 2.555 242 K HA 0.790 5.147 4.320 0.061 0.000 0.279 242 K C -1.159 175.367 176.600 -0.124 0.000 0.986 242 K CA -1.231 54.997 56.287 -0.099 0.000 0.880 242 K CB 1.458 33.877 32.500 -0.135 0.000 1.474 242 K HN 0.657 nan 8.250 nan 0.000 0.433 243 L N 0.832 121.936 121.223 -0.198 0.000 2.333 243 L HA 0.629 5.006 4.340 0.061 0.000 0.269 243 L C -0.816 175.957 176.870 -0.161 0.000 1.010 243 L CA -0.967 53.791 54.840 -0.137 0.000 0.818 243 L CB 2.207 44.200 42.059 -0.110 0.000 1.306 243 L HN 0.753 nan 8.230 nan 0.000 0.430 244 K N 0.951 121.294 120.400 -0.096 0.000 2.523 244 K HA 0.431 4.788 4.320 0.061 0.000 0.257 244 K C -1.278 175.298 176.600 -0.040 0.000 0.932 244 K CA -0.677 55.564 56.287 -0.076 0.000 0.812 244 K CB 2.469 34.933 32.500 -0.060 0.000 1.326 244 K HN 0.274 nan 8.250 nan 0.000 0.433 245 V N 3.171 123.069 119.914 -0.026 0.000 2.644 245 V HA 0.113 4.270 4.120 0.061 0.000 0.305 245 V C 1.416 177.505 176.094 -0.008 0.000 1.053 245 V CA 2.125 64.421 62.300 -0.007 0.000 1.186 245 V CB 0.493 32.319 31.823 0.005 0.000 0.895 245 V HN 1.152 nan 8.190 nan 0.000 0.490 246 G N 3.699 112.497 108.800 -0.004 0.000 2.234 246 G HA2 -0.184 3.813 3.960 0.061 0.000 0.235 246 G HA3 -0.184 3.813 3.960 0.061 0.000 0.235 246 G C -0.013 174.883 174.900 -0.006 0.000 0.997 246 G CA 0.009 45.106 45.100 -0.004 0.000 0.623 246 G HN 0.665 nan 8.290 nan 0.000 0.514 247 D N 1.203 121.597 120.400 -0.010 0.000 2.443 247 D HA 0.396 5.073 4.640 0.061 0.000 0.239 247 D C 0.567 176.863 176.300 -0.006 0.000 1.136 247 D CA 0.293 54.287 54.000 -0.010 0.000 0.879 247 D CB 1.019 41.808 40.800 -0.018 0.000 1.195 247 D HN 0.572 nan 8.370 nan 0.000 0.443 248 E N 1.838 122.035 120.200 -0.004 0.000 2.227 248 E HA 0.426 4.812 4.350 0.061 0.000 0.282 248 E C -0.543 176.057 176.600 -0.001 0.000 1.015 248 E CA -0.601 55.798 56.400 -0.001 0.000 0.823 248 E CB 0.585 30.285 29.700 -0.001 0.000 1.081 248 E HN 0.447 nan 8.360 nan 0.000 0.396 249 I N 0.353 120.924 120.570 0.001 0.000 2.828 249 I HA 0.591 4.798 4.170 0.061 0.000 0.302 249 I C -0.806 175.315 176.117 0.007 0.000 1.101 249 I CA -1.029 60.273 61.300 0.002 0.000 1.031 249 I CB 2.107 40.108 38.000 0.001 0.000 1.231 249 I HN 0.480 nan 8.210 nan 0.000 0.427 250 E N 4.445 124.649 120.200 0.008 0.000 2.212 250 E HA 0.673 5.060 4.350 0.061 0.000 0.268 250 E C -1.596 175.013 176.600 0.015 0.000 0.902 250 E CA -0.895 55.512 56.400 0.012 0.000 0.779 250 E CB 2.363 32.069 29.700 0.010 0.000 1.172 250 E HN 0.668 nan 8.360 nan 0.000 0.409 251 I N 3.777 124.360 120.570 0.021 0.000 2.436 251 I HA 0.466 4.672 4.170 0.061 0.000 0.289 251 I C -0.227 175.908 176.117 0.031 0.000 1.010 251 I CA -0.701 60.613 61.300 0.024 0.000 1.098 251 I CB 1.719 39.735 38.000 0.027 0.000 1.266 251 I HN 0.367 nan 8.210 nan 0.000 0.434 252 R N 5.614 126.128 120.500 0.024 0.000 2.803 252 R HA 0.407 4.784 4.340 0.061 0.000 0.276 252 R C -2.093 174.210 176.300 0.006 0.000 0.978 252 R CA -1.626 54.488 56.100 0.024 0.000 0.939 252 R CB 1.908 32.218 30.300 0.017 0.000 1.179 252 R HN 0.217 nan 8.270 nan 0.000 0.472 253 P HA -0.084 nan 4.420 nan 0.000 0.218 253 P C 0.285 177.641 177.300 0.094 0.000 1.149 253 P CA 1.302 64.401 63.100 -0.001 0.000 0.817 253 P CB 0.336 31.945 31.700 -0.152 0.000 0.785 254 G N -2.108 106.755 108.800 0.106 0.000 2.378 254 G HA2 -0.138 3.859 3.960 0.061 0.000 0.198 254 G HA3 -0.138 3.859 3.960 0.061 0.000 0.198 254 G C -1.022 174.014 174.900 0.227 0.000 1.223 254 G CA -0.518 44.671 45.100 0.148 0.000 1.088 254 G HN -0.010 nan 8.290 nan 0.000 0.530 255 V N 3.620 123.651 119.914 0.195 0.000 2.498 255 V HA 0.517 4.674 4.120 0.061 0.000 0.279 255 V C -1.290 174.884 176.094 0.133 0.000 1.048 255 V CA -0.574 61.826 62.300 0.167 0.000 0.967 255 V CB 1.329 33.220 31.823 0.114 0.000 0.988 255 V HN 0.711 nan 8.190 nan 0.000 0.473 256 P HA 0.355 nan 4.420 nan 0.000 0.277 256 P C -1.545 175.662 177.300 -0.155 0.000 1.240 256 P CA -0.042 62.775 63.100 -0.471 0.000 0.798 256 P CB 0.863 32.243 31.700 -0.534 0.000 0.979 257 Y N -2.011 118.103 120.300 -0.310 0.000 2.592 257 Y HA 0.508 5.095 4.550 0.062 0.000 0.334 257 Y C -0.991 174.808 175.900 -0.168 0.000 1.136 257 Y CA -1.364 56.629 58.100 -0.179 0.000 1.042 257 Y CB 1.020 39.404 38.460 -0.126 0.000 1.325 257 Y HN 0.259 nan 8.280 nan 0.000 0.457 258 E N 2.400 122.613 120.200 0.021 0.000 2.249 258 E HA 0.297 4.684 4.350 0.061 0.000 0.280 258 E C -1.449 175.177 176.600 0.043 0.000 1.016 258 E CA -0.360 56.015 56.400 -0.042 0.000 0.830 258 E CB 1.620 31.305 29.700 -0.025 0.000 1.081 258 E HN 0.890 nan 8.360 nan 0.000 0.395 259 E N 3.618 123.798 120.200 -0.033 0.000 2.294 259 E HA 0.152 4.539 4.350 0.061 0.000 0.272 259 E C -1.276 175.288 176.600 -0.060 0.000 0.896 259 E CA -0.521 55.830 56.400 -0.080 0.000 0.802 259 E CB 0.415 30.126 29.700 0.017 0.000 1.267 259 E HN 0.783 nan 8.360 nan 0.000 0.406 260 H N 2.398 121.486 119.070 0.030 0.000 2.672 260 H HA -0.211 4.382 4.556 0.061 0.000 0.325 260 H C 0.829 176.160 175.328 0.005 0.000 1.158 260 H CA 0.804 56.862 56.048 0.016 0.000 1.134 260 H CB -1.138 28.634 29.762 0.017 0.000 1.553 260 H HN 0.985 nan 8.280 nan 0.000 0.419 261 G N 0.195 109.045 108.800 0.083 0.000 2.258 261 G HA2 -0.383 3.614 3.960 0.061 0.000 0.274 261 G HA3 -0.383 3.614 3.960 0.061 0.000 0.274 261 G C 0.291 175.207 174.900 0.026 0.000 1.021 261 G CA 0.830 45.957 45.100 0.045 0.000 0.798 261 G HN 0.733 nan 8.290 nan 0.000 0.507 262 R N -1.196 119.309 120.500 0.009 0.000 2.867 262 R HA 0.741 5.117 4.340 0.061 0.000 0.268 262 R C -0.392 175.849 176.300 -0.099 0.000 1.014 262 R CA -1.134 54.953 56.100 -0.022 0.000 0.946 262 R CB 1.141 31.443 30.300 0.004 0.000 1.208 262 R HN 0.149 nan 8.270 nan 0.000 0.477 263 I N 2.494 122.987 120.570 -0.128 0.000 2.354 263 I HA 0.393 4.600 4.170 0.061 0.000 0.292 263 I C -0.294 175.607 176.117 -0.360 0.000 0.989 263 I CA -0.556 60.586 61.300 -0.263 0.000 1.188 263 I CB 1.702 39.587 38.000 -0.192 0.000 1.342 263 I HN 0.348 nan 8.210 nan 0.000 0.457 264 K N 5.008 124.972 120.400 -0.727 0.000 2.444 264 K HA 0.642 4.999 4.320 0.061 0.000 0.252 264 K C -1.718 174.304 176.600 -0.962 0.000 0.993 264 K CA -0.951 54.912 56.287 -0.706 0.000 0.847 264 K CB 2.549 34.578 32.500 -0.784 0.000 1.340 264 K HN 0.262 nan 8.250 nan 0.000 0.446 265 Y N 0.441 120.584 120.300 -0.262 0.000 2.409 265 Y HA 0.298 4.885 4.550 0.063 0.000 0.343 265 Y C -0.327 175.664 175.900 0.151 0.000 0.973 265 Y CA -0.990 57.092 58.100 -0.030 0.000 1.064 265 Y CB 1.942 40.394 38.460 -0.013 0.000 1.207 265 Y HN 0.497 nan 8.280 nan 0.000 0.452 266 E N 4.606 125.026 120.200 0.366 0.000 2.145 266 E HA 0.485 4.872 4.350 0.061 0.000 0.270 266 E C -2.960 173.737 176.600 0.161 0.000 0.906 266 E CA -2.846 53.716 56.400 0.269 0.000 0.761 266 E CB 1.330 31.151 29.700 0.202 0.000 1.116 266 E HN 0.192 nan 8.360 nan 0.000 0.408 267 P HA 0.090 nan 4.420 nan 0.000 0.266 267 P C -0.711 176.624 177.300 0.057 0.000 1.195 267 P CA 0.215 63.360 63.100 0.075 0.000 0.768 267 P CB 0.467 32.197 31.700 0.050 0.000 0.838 268 I N 1.703 122.302 120.570 0.049 0.000 2.569 268 I HA 0.385 4.592 4.170 0.061 0.000 0.296 268 I C -0.642 175.490 176.117 0.025 0.000 1.028 268 I CA -0.402 60.919 61.300 0.036 0.000 1.082 268 I CB 1.936 39.961 38.000 0.042 0.000 1.264 268 I HN 0.182 nan 8.210 nan 0.000 0.429 269 T N 4.653 119.217 114.554 0.017 0.000 2.859 269 T HA 0.563 4.949 4.350 0.061 0.000 0.281 269 T C -0.422 174.286 174.700 0.012 0.000 1.005 269 T CA -0.311 61.796 62.100 0.012 0.000 1.025 269 T CB 1.692 70.564 68.868 0.007 0.000 0.977 269 T HN 0.748 nan 8.240 nan 0.000 0.458 270 T N 1.008 115.569 114.554 0.012 0.000 2.645 270 T HA 0.542 4.929 4.350 0.061 0.000 0.300 270 T C -1.892 172.814 174.700 0.009 0.000 1.210 270 T CA -0.642 61.465 62.100 0.013 0.000 1.034 270 T CB 1.817 70.696 68.868 0.019 0.000 1.537 270 T HN 0.619 nan 8.240 nan 0.000 0.492 271 E N 0.532 120.738 120.200 0.010 0.000 2.317 271 E HA 0.550 4.937 4.350 0.061 0.000 0.270 271 E C -0.911 175.695 176.600 0.010 0.000 0.885 271 E CA -0.726 55.678 56.400 0.007 0.000 0.760 271 E CB 1.570 31.273 29.700 0.005 0.000 1.227 271 E HN 0.541 nan 8.360 nan 0.000 0.434 272 I N 4.451 125.025 120.570 0.006 0.000 2.379 272 I HA 0.018 4.225 4.170 0.061 0.000 0.290 272 I C 0.854 176.979 176.117 0.013 0.000 1.063 272 I CA -0.085 61.220 61.300 0.010 0.000 1.351 272 I CB 0.964 38.964 38.000 -0.000 0.000 1.410 272 I HN 0.493 nan 8.210 nan 0.000 0.505 273 V N 4.419 124.347 119.914 0.023 0.000 2.825 273 V HA 0.007 4.164 4.120 0.061 0.000 0.246 273 V C 0.747 176.864 176.094 0.037 0.000 1.068 273 V CA 0.886 63.200 62.300 0.022 0.000 1.088 273 V CB 0.050 31.886 31.823 0.022 0.000 0.733 273 V HN 0.885 nan 8.190 nan 0.000 0.468 274 S N -0.805 114.935 115.700 0.066 0.000 2.565 274 S HA 0.761 5.267 4.470 0.061 0.000 0.269 274 S C -1.404 173.264 174.600 0.114 0.000 1.153 274 S CA -0.728 57.548 58.200 0.127 0.000 0.835 274 S CB 2.232 65.564 63.200 0.220 0.000 1.122 274 S HN 0.051 nan 8.310 nan 0.000 0.462 275 L N 1.024 122.326 121.223 0.132 0.000 2.431 275 L HA 0.656 5.032 4.340 0.061 0.000 0.266 275 L C -0.815 176.025 176.870 -0.049 0.000 0.978 275 L CA -0.429 54.425 54.840 0.022 0.000 0.822 275 L CB 2.343 44.392 42.059 -0.017 0.000 1.310 275 L HN 0.857 nan 8.230 nan 0.000 0.409 276 Q N 2.148 121.839 119.800 -0.182 0.000 2.304 276 Q HA 0.843 5.220 4.340 0.061 0.000 0.270 276 Q C -1.638 174.227 176.000 -0.224 0.000 1.035 276 Q CA -0.507 55.080 55.803 -0.359 0.000 0.781 276 Q CB 2.608 30.994 28.738 -0.587 0.000 1.261 276 Q HN 0.758 nan 8.270 nan 0.000 0.444 277 A N 1.780 124.491 122.820 -0.183 0.000 2.566 277 A HA 0.675 5.032 4.320 0.061 0.000 0.297 277 A C 0.280 177.812 177.584 -0.087 0.000 1.059 277 A CA 0.072 52.038 52.037 -0.119 0.000 0.691 277 A CB 1.248 20.205 19.000 -0.072 0.000 1.282 277 A HN 1.232 nan 8.150 nan 0.000 0.401 278 G N 0.269 109.031 108.800 -0.065 0.000 2.166 278 G HA2 0.189 4.185 3.960 0.061 0.000 0.260 278 G HA3 0.189 4.185 3.960 0.061 0.000 0.260 278 G C 1.756 176.629 174.900 -0.045 0.000 0.986 278 G CA 1.484 46.566 45.100 -0.031 0.000 0.683 278 G HN 2.982 nan 8.290 nan 0.000 0.527 279 G N -1.996 106.752 108.800 -0.087 0.000 2.132 279 G HA2 -0.021 3.976 3.960 0.061 0.000 0.234 279 G HA3 -0.021 3.976 3.960 0.061 0.000 0.234 279 G C -0.049 174.786 174.900 -0.108 0.000 0.989 279 G CA 1.106 46.150 45.100 -0.093 0.000 0.676 279 G HN 1.575 nan 8.290 nan 0.000 0.522 280 Q N -1.380 118.335 119.800 -0.141 0.000 2.462 280 Q HA 0.655 5.031 4.340 0.061 0.000 0.285 280 Q C -0.944 174.958 176.000 -0.162 0.000 1.035 280 Q CA -1.099 54.647 55.803 -0.094 0.000 0.799 280 Q CB 1.400 30.134 28.738 -0.008 0.000 1.452 280 Q HN 0.108 nan 8.270 nan 0.000 0.404 281 F N 1.255 121.193 119.950 -0.021 0.000 2.412 281 F HA 0.411 4.975 4.527 0.062 0.000 0.348 281 F C 0.506 176.295 175.800 -0.018 0.000 1.102 281 F CA -0.363 57.624 58.000 -0.022 0.000 1.196 281 F CB 0.994 39.981 39.000 -0.021 0.000 1.144 281 F HN 0.305 nan 8.300 nan 0.000 0.541 282 V N -0.020 119.969 119.914 0.125 0.000 3.141 282 V HA 0.561 4.718 4.120 0.061 0.000 0.312 282 V C 0.155 176.283 176.094 0.058 0.000 1.157 282 V CA -0.815 61.528 62.300 0.071 0.000 1.041 282 V CB 2.114 33.956 31.823 0.031 0.000 1.071 282 V HN 0.624 nan 8.190 nan 0.000 0.441 283 E N 0.153 120.374 120.200 0.034 0.000 2.340 283 E HA 0.286 4.673 4.350 0.061 0.000 0.194 283 E C 0.076 176.658 176.600 -0.029 0.000 0.996 283 E CA 0.565 56.973 56.400 0.014 0.000 0.869 283 E CB 0.662 30.373 29.700 0.018 0.000 0.835 283 E HN 0.844 nan 8.360 nan 0.000 0.493 284 E N -0.405 119.760 120.200 -0.058 0.000 2.308 284 E HA 0.615 5.002 4.350 0.061 0.000 0.275 284 E C -1.433 174.967 176.600 -0.334 0.000 0.890 284 E CA -0.539 55.740 56.400 -0.202 0.000 0.754 284 E CB 2.537 32.126 29.700 -0.186 0.000 1.207 284 E HN 0.002 nan 8.360 nan 0.000 0.426 285 A N 2.507 125.023 122.820 -0.506 0.000 2.413 285 A HA 0.812 5.168 4.320 0.061 0.000 0.307 285 A C -1.698 175.474 177.584 -0.687 0.000 1.087 285 A CA -0.418 51.361 52.037 -0.430 0.000 0.750 285 A CB 0.738 19.621 19.000 -0.193 0.000 1.296 285 A HN 0.537 nan 8.150 nan 0.000 0.423 286 Y N -0.416 119.873 120.300 -0.018 0.000 2.698 286 Y HA 0.591 5.178 4.550 0.061 0.000 0.332 286 Y C -2.475 173.412 175.900 -0.020 0.000 1.119 286 Y CA -2.651 55.441 58.100 -0.014 0.000 1.109 286 Y CB 0.576 39.033 38.460 -0.006 0.000 1.308 286 Y HN 0.393 nan 8.280 nan 0.000 0.499 287 P HA 0.301 nan 4.420 nan 0.000 0.267 287 P C -0.561 176.783 177.300 0.074 0.000 1.200 287 P CA 0.824 63.974 63.100 0.084 0.000 0.772 287 P CB 0.389 32.132 31.700 0.073 0.000 0.855 288 G N 0.897 109.723 108.800 0.044 0.000 3.438 288 G HA2 0.471 4.468 3.960 0.061 0.000 0.684 288 G HA3 0.471 4.468 3.960 0.061 0.000 0.684 288 G C -0.076 174.823 174.900 -0.002 0.000 1.192 288 G CA -0.074 45.049 45.100 0.038 0.000 1.013 288 G HN 0.870 nan 8.290 nan 0.000 0.530 289 G N 0.251 109.054 108.800 0.006 0.000 2.855 289 G HA2 0.127 4.124 3.960 0.061 0.000 0.352 289 G HA3 0.127 4.124 3.960 0.061 0.000 0.352 289 G C 0.159 174.774 174.900 -0.477 0.000 1.415 289 G CA -0.219 44.802 45.100 -0.132 0.000 0.871 289 G HN 1.628 nan 8.290 nan 0.000 0.543 290 L N -0.314 120.512 121.223 -0.662 0.000 2.371 290 L HA 0.571 4.948 4.340 0.061 0.000 0.272 290 L C 0.366 177.052 176.870 -0.307 0.000 1.124 290 L CA -0.722 53.727 54.840 -0.651 0.000 0.816 290 L CB 1.256 42.976 42.059 -0.565 0.000 1.129 290 L HN 0.490 nan 8.230 nan 0.000 0.448 291 V N 2.596 122.372 119.914 -0.230 0.000 2.487 291 V HA 0.486 4.643 4.120 0.061 0.000 0.298 291 V C 0.366 176.394 176.094 -0.110 0.000 1.028 291 V CA -0.625 61.586 62.300 -0.149 0.000 0.860 291 V CB 1.736 33.488 31.823 -0.117 0.000 0.991 291 V HN 0.866 nan 8.190 nan 0.000 0.427 292 G N 3.382 112.116 108.800 -0.109 0.000 2.335 292 G HA2 0.555 4.552 3.960 0.061 0.000 0.314 292 G HA3 0.555 4.552 3.960 0.061 0.000 0.314 292 G C -0.819 174.056 174.900 -0.042 0.000 1.129 292 G CA -0.324 44.735 45.100 -0.068 0.000 0.912 292 G HN 0.549 nan 8.290 nan 0.000 0.443 293 V N 2.538 122.452 119.914 -0.000 0.000 2.328 293 V HA 0.611 4.768 4.120 0.061 0.000 0.278 293 V C 0.927 177.047 176.094 0.043 0.000 1.021 293 V CA -0.647 61.660 62.300 0.013 0.000 0.838 293 V CB 1.227 33.053 31.823 0.005 0.000 0.999 293 V HN 0.820 nan 8.190 nan 0.000 0.447 294 G N 3.299 112.133 108.800 0.058 0.000 2.353 294 G HA2 0.590 4.587 3.960 0.061 0.000 0.284 294 G HA3 0.590 4.587 3.960 0.061 0.000 0.284 294 G C 0.107 175.039 174.900 0.052 0.000 1.172 294 G CA 0.135 45.279 45.100 0.072 0.000 0.854 294 G HN 0.786 nan 8.290 nan 0.000 0.485 295 T N -0.820 113.763 114.554 0.049 0.000 2.807 295 T HA 0.480 4.866 4.350 0.061 0.000 0.277 295 T C 0.732 175.453 174.700 0.035 0.000 1.006 295 T CA -0.863 61.260 62.100 0.037 0.000 1.006 295 T CB 2.070 70.960 68.868 0.036 0.000 1.274 295 T HN 0.285 nan 8.240 nan 0.000 0.569 296 K N -0.197 120.220 120.400 0.028 0.000 2.374 296 K HA 0.347 4.704 4.320 0.061 0.000 0.196 296 K C 0.291 176.909 176.600 0.030 0.000 1.023 296 K CA -0.186 56.117 56.287 0.025 0.000 1.103 296 K CB -0.164 32.346 32.500 0.017 0.000 0.848 296 K HN 0.437 nan 8.250 nan 0.000 0.528 297 L N 1.947 123.192 121.223 0.037 0.000 2.506 297 L HA -0.037 4.339 4.340 0.061 0.000 0.281 297 L C 0.575 177.478 176.870 0.055 0.000 1.228 297 L CA -0.168 54.698 54.840 0.043 0.000 0.850 297 L CB 0.111 42.198 42.059 0.047 0.000 1.110 297 L HN 0.118 nan 8.230 nan 0.000 0.496 298 D N 4.836 125.272 120.400 0.060 0.000 2.412 298 D HA 0.008 4.684 4.640 0.061 0.000 0.257 298 D C -1.321 175.053 176.300 0.123 0.000 1.217 298 D CA -1.765 52.285 54.000 0.084 0.000 0.897 298 D CB 1.072 41.914 40.800 0.070 0.000 1.132 298 D HN 0.229 nan 8.370 nan 0.000 0.493 299 P HA -0.222 nan 4.420 nan 0.000 0.219 299 P C 1.008 178.383 177.300 0.126 0.000 1.144 299 P CA 1.059 64.232 63.100 0.121 0.000 0.806 299 P CB -0.005 31.761 31.700 0.110 0.000 0.771 300 Y N -0.026 120.290 120.300 0.026 0.000 2.352 300 Y HA -0.037 4.550 4.550 0.061 0.000 0.292 300 Y C 2.495 178.409 175.900 0.022 0.000 1.136 300 Y CA 1.021 59.135 58.100 0.023 0.000 1.227 300 Y CB -0.829 37.642 38.460 0.017 0.000 0.991 300 Y HN -0.139 nan 8.280 nan 0.000 0.545 301 L N -1.038 120.285 121.223 0.166 0.000 2.492 301 L HA -0.050 4.327 4.340 0.061 0.000 0.223 301 L C 1.886 178.793 176.870 0.061 0.000 1.132 301 L CA 1.479 56.381 54.840 0.104 0.000 0.850 301 L CB -0.383 41.729 42.059 0.089 0.000 0.966 301 L HN 0.253 nan 8.230 nan 0.000 0.454 302 T N -4.813 109.769 114.554 0.047 0.000 2.959 302 T HA 0.044 4.431 4.350 0.061 0.000 0.254 302 T C 0.856 175.547 174.700 -0.016 0.000 1.003 302 T CA -0.386 61.724 62.100 0.016 0.000 0.950 302 T CB 0.213 69.103 68.868 0.037 0.000 1.090 302 T HN -0.003 nan 8.240 nan 0.000 0.503 303 K N 1.710 122.100 120.400 -0.016 0.000 2.527 303 K HA 0.264 4.621 4.320 0.061 0.000 0.278 303 K C 1.185 177.748 176.600 -0.061 0.000 0.981 303 K CA 1.130 57.390 56.287 -0.046 0.000 1.009 303 K CB -0.373 32.051 32.500 -0.127 0.000 0.895 303 K HN 0.487 nan 8.250 nan 0.000 0.493 304 G N 4.024 112.789 108.800 -0.058 0.000 2.305 304 G HA2 -0.269 3.727 3.960 0.061 0.000 0.287 304 G HA3 -0.269 3.727 3.960 0.061 0.000 0.287 304 G C -0.097 174.738 174.900 -0.108 0.000 1.036 304 G CA 0.563 45.621 45.100 -0.069 0.000 0.887 304 G HN 1.028 nan 8.290 nan 0.000 0.505 305 D N -2.178 118.107 120.400 -0.192 0.000 2.870 305 D HA -0.201 4.476 4.640 0.061 0.000 0.228 305 D C 1.720 177.953 176.300 -0.111 0.000 1.147 305 D CA 1.129 55.003 54.000 -0.210 0.000 0.757 305 D CB -1.181 39.501 40.800 -0.198 0.000 1.091 305 D HN 0.557 nan 8.370 nan 0.000 0.429 306 L N -0.612 120.568 121.223 -0.071 0.000 2.187 306 L HA -0.086 4.291 4.340 0.061 0.000 0.213 306 L C 2.301 179.166 176.870 -0.008 0.000 1.100 306 L CA 1.181 56.010 54.840 -0.018 0.000 0.765 306 L CB -0.106 41.958 42.059 0.008 0.000 0.904 306 L HN 0.178 nan 8.230 nan 0.000 0.437 307 M N -1.095 118.484 119.600 -0.035 0.000 2.404 307 M HA 0.210 4.727 4.480 0.061 0.000 0.271 307 M C 0.576 176.848 176.300 -0.046 0.000 1.128 307 M CA -0.355 54.932 55.300 -0.023 0.000 0.982 307 M CB 0.383 32.978 32.600 -0.009 0.000 1.445 307 M HN 0.077 nan 8.290 nan 0.000 0.495 308 A N 0.573 123.350 122.820 -0.072 0.000 2.511 308 A HA 0.467 4.824 4.320 0.061 0.000 0.242 308 A C 1.372 178.925 177.584 -0.052 0.000 1.069 308 A CA 1.002 52.994 52.037 -0.075 0.000 0.763 308 A CB -0.316 18.629 19.000 -0.093 0.000 1.001 308 A HN 0.824 nan 8.150 nan 0.000 0.498 309 G N 2.048 110.823 108.800 -0.042 0.000 2.241 309 G HA2 -0.239 3.758 3.960 0.061 0.000 0.244 309 G HA3 -0.239 3.758 3.960 0.061 0.000 0.244 309 G C 0.355 175.235 174.900 -0.033 0.000 0.998 309 G CA 0.252 45.328 45.100 -0.040 0.000 0.621 309 G HN 0.847 nan 8.290 nan 0.000 0.519 310 N N -0.249 118.434 118.700 -0.028 0.000 2.354 310 N HA 0.439 5.216 4.740 0.061 0.000 0.246 310 N C -0.289 175.217 175.510 -0.007 0.000 1.285 310 N CA 0.524 53.564 53.050 -0.017 0.000 0.925 310 N CB 1.341 39.825 38.487 -0.006 0.000 1.174 310 N HN 0.107 nan 8.380 nan 0.000 0.478 311 V N 1.453 121.368 119.914 0.002 0.000 2.604 311 V HA 0.372 4.529 4.120 0.061 0.000 0.305 311 V C -0.040 176.059 176.094 0.008 0.000 1.043 311 V CA -0.708 61.597 62.300 0.008 0.000 0.888 311 V CB 1.986 33.819 31.823 0.016 0.000 0.995 311 V HN 0.282 nan 8.190 nan 0.000 0.429 312 V N 3.064 122.982 119.914 0.006 0.000 2.555 312 V HA 1.000 5.157 4.120 0.061 0.000 0.302 312 V C 0.521 176.617 176.094 0.003 0.000 1.038 312 V CA 0.310 62.613 62.300 0.004 0.000 0.887 312 V CB 1.556 33.379 31.823 -0.000 0.000 0.991 312 V HN 1.115 nan 8.190 nan 0.000 0.434 313 G N 3.483 112.285 108.800 0.004 0.000 2.619 313 G HA2 0.478 4.475 3.960 0.061 0.000 0.305 313 G HA3 0.478 4.475 3.960 0.061 0.000 0.305 313 G C -1.584 173.317 174.900 0.001 0.000 1.330 313 G CA -0.852 44.249 45.100 0.002 0.000 0.789 313 G HN 0.506 nan 8.290 nan 0.000 0.487 314 K N 0.848 121.248 120.400 0.001 0.000 2.118 314 K HA 0.423 4.780 4.320 0.061 0.000 0.267 314 K C -2.407 174.194 176.600 0.002 0.000 0.991 314 K CA -1.472 54.815 56.287 -0.000 0.000 0.916 314 K CB 1.539 34.038 32.500 -0.001 0.000 1.041 314 K HN 0.108 nan 8.250 nan 0.000 0.455 315 P HA -0.169 nan 4.420 nan 0.000 0.261 315 P C 0.481 177.781 177.300 0.000 0.000 1.158 315 P CA 1.295 64.396 63.100 0.001 0.000 0.758 315 P CB 0.251 31.951 31.700 0.001 0.000 0.763 316 G N 2.633 111.432 108.800 -0.001 0.000 2.168 316 G HA2 -0.318 3.679 3.960 0.061 0.000 0.263 316 G HA3 -0.318 3.679 3.960 0.061 0.000 0.263 316 G C 0.276 175.175 174.900 -0.002 0.000 0.977 316 G CA 0.233 45.331 45.100 -0.003 0.000 0.659 316 G HN 0.596 nan 8.290 nan 0.000 0.533 317 K N -0.598 119.802 120.400 0.001 0.000 3.271 317 K HA 0.534 4.891 4.320 0.061 0.000 0.192 317 K C -0.566 176.038 176.600 0.007 0.000 1.108 317 K CA -0.421 55.869 56.287 0.004 0.000 0.902 317 K CB 0.807 33.310 32.500 0.005 0.000 0.889 317 K HN 0.176 nan 8.250 nan 0.000 0.520 318 L N 1.050 122.277 121.223 0.006 0.000 2.301 318 L HA 0.557 4.934 4.340 0.061 0.000 0.264 318 L C -2.205 174.673 176.870 0.014 0.000 1.016 318 L CA -2.087 52.759 54.840 0.011 0.000 0.821 318 L CB 0.953 43.017 42.059 0.009 0.000 1.346 318 L HN 0.079 nan 8.230 nan 0.000 0.429 319 P HA 0.265 nan 4.420 nan 0.000 0.274 319 P C -2.773 174.538 177.300 0.019 0.000 1.246 319 P CA -1.236 61.895 63.100 0.051 0.000 0.795 319 P CB -0.201 31.556 31.700 0.095 0.000 1.006 320 P HA 0.079 nan 4.420 nan 0.000 0.273 320 P C -0.592 176.592 177.300 -0.193 0.000 1.250 320 P CA -0.061 62.926 63.100 -0.189 0.000 0.793 320 P CB 0.527 31.979 31.700 -0.413 0.000 1.011 321 V N 0.657 120.408 119.914 -0.272 0.000 2.483 321 V HA 0.309 4.466 4.120 0.061 0.000 0.295 321 V C -0.524 175.414 176.094 -0.261 0.000 1.035 321 V CA -0.222 61.998 62.300 -0.133 0.000 0.896 321 V CB 0.927 32.713 31.823 -0.061 0.000 0.986 321 V HN 0.550 nan 8.190 nan 0.000 0.447 322 W N 2.029 123.310 121.300 -0.031 0.000 2.632 322 W HA 0.565 5.265 4.660 0.067 0.000 0.328 322 W C 0.641 177.140 176.519 -0.033 0.000 1.044 322 W CA -0.753 56.578 57.345 -0.025 0.000 1.225 322 W CB 1.207 30.653 29.460 -0.023 0.000 1.396 322 W HN 0.485 nan 8.180 nan 0.000 0.499 323 D N 0.657 121.174 120.400 0.194 0.000 2.366 323 D HA 0.021 4.698 4.640 0.061 0.000 0.205 323 D C 0.333 176.703 176.300 0.116 0.000 1.022 323 D CA 0.779 54.847 54.000 0.113 0.000 0.868 323 D CB 0.660 41.506 40.800 0.077 0.000 0.953 323 D HN 0.259 nan 8.370 nan 0.000 0.514 324 S N -0.475 115.330 115.700 0.175 0.000 2.570 324 S HA 0.681 5.188 4.470 0.061 0.000 0.270 324 S C -1.111 173.574 174.600 0.142 0.000 1.149 324 S CA -0.930 57.343 58.200 0.121 0.000 0.837 324 S CB 1.944 65.202 63.200 0.096 0.000 1.124 324 S HN -0.015 nan 8.310 nan 0.000 0.465 325 L N 0.877 122.111 121.223 0.018 0.000 2.388 325 L HA 0.679 5.056 4.340 0.061 0.000 0.264 325 L C -0.368 176.455 176.870 -0.077 0.000 0.998 325 L CA -0.864 53.914 54.840 -0.104 0.000 0.817 325 L CB 2.355 44.279 42.059 -0.225 0.000 1.338 325 L HN 0.825 nan 8.230 nan 0.000 0.414 326 R N 2.385 122.824 120.500 -0.102 0.000 2.265 326 R HA 0.703 5.080 4.340 0.061 0.000 0.328 326 R C -1.657 174.582 176.300 -0.102 0.000 0.969 326 R CA -0.284 55.778 56.100 -0.062 0.000 0.832 326 R CB 0.762 31.051 30.300 -0.019 0.000 1.139 326 R HN 0.554 nan 8.270 nan 0.000 0.457 327 L N 3.239 124.411 121.223 -0.085 0.000 2.341 327 L HA 0.425 4.802 4.340 0.061 0.000 0.278 327 L C -0.105 176.719 176.870 -0.078 0.000 1.005 327 L CA -0.756 54.032 54.840 -0.086 0.000 0.818 327 L CB 1.982 43.991 42.059 -0.082 0.000 1.259 327 L HN 0.635 nan 8.230 nan 0.000 0.418 328 E N 2.784 122.946 120.200 -0.063 0.000 2.129 328 E HA 0.297 4.684 4.350 0.061 0.000 0.283 328 E C -1.193 175.309 176.600 -0.164 0.000 1.080 328 E CA -0.528 55.813 56.400 -0.098 0.000 0.867 328 E CB 1.127 30.816 29.700 -0.018 0.000 1.056 328 E HN 0.318 nan 8.360 nan 0.000 0.404 329 V N 5.885 125.634 119.914 -0.275 0.000 2.481 329 V HA 0.203 4.360 4.120 0.061 0.000 0.286 329 V C -0.165 175.571 176.094 -0.597 0.000 1.042 329 V CA -0.506 61.601 62.300 -0.322 0.000 0.928 329 V CB 1.309 33.012 31.823 -0.201 0.000 0.986 329 V HN 0.680 nan 8.190 nan 0.000 0.462 330 H N 5.272 124.066 119.070 -0.459 0.000 2.860 330 H HA 0.429 5.017 4.556 0.054 0.000 0.312 330 H C -0.738 174.338 175.328 -0.420 0.000 0.995 330 H CA -0.473 55.267 56.048 -0.514 0.000 1.311 330 H CB 1.622 30.822 29.762 -0.937 0.000 1.478 330 H HN 0.448 nan 8.280 nan 0.000 0.508 331 L N 4.020 125.164 121.223 -0.132 0.000 2.349 331 L HA 0.249 4.626 4.340 0.061 0.000 0.275 331 L C 0.529 177.403 176.870 0.006 0.000 1.115 331 L CA -0.539 54.266 54.840 -0.058 0.000 0.820 331 L CB 0.967 43.001 42.059 -0.041 0.000 1.135 331 L HN 0.313 nan 8.230 nan 0.000 0.445 332 L N 2.834 124.086 121.223 0.048 0.000 2.417 332 L HA 0.186 4.563 4.340 0.061 0.000 0.268 332 L C 0.403 177.311 176.870 0.064 0.000 1.158 332 L CA -0.147 54.745 54.840 0.086 0.000 0.819 332 L CB 0.456 42.582 42.059 0.111 0.000 1.112 332 L HN 0.609 nan 8.230 nan 0.000 0.458 333 E N 3.628 123.869 120.200 0.068 0.000 2.136 333 E HA 0.214 4.601 4.350 0.061 0.000 0.246 333 E C -0.641 175.994 176.600 0.059 0.000 1.017 333 E CA -0.369 56.063 56.400 0.053 0.000 0.883 333 E CB 0.621 30.350 29.700 0.049 0.000 1.199 333 E HN 0.425 nan 8.360 nan 0.000 0.447 334 R N 0.562 121.097 120.500 0.059 0.000 2.615 334 R HA 0.149 4.526 4.340 0.061 0.000 0.270 334 R C 1.093 177.420 176.300 0.045 0.000 1.081 334 R CA -0.092 56.046 56.100 0.064 0.000 1.154 334 R CB 0.892 31.235 30.300 0.073 0.000 1.063 334 R HN 0.264 nan 8.270 nan 0.000 0.519 335 V N -2.188 117.750 119.914 0.040 0.000 3.451 335 V HA 0.218 4.375 4.120 0.061 0.000 0.288 335 V C 0.096 176.186 176.094 -0.006 0.000 1.502 335 V CA -0.313 61.995 62.300 0.013 0.000 1.026 335 V CB 0.931 32.757 31.823 0.006 0.000 0.840 335 V HN 0.267 nan 8.190 nan 0.000 0.437 336 V N 2.634 122.552 119.914 0.007 0.000 2.370 336 V HA 0.946 5.103 4.120 0.061 0.000 0.279 336 V C 0.665 176.766 176.094 0.012 0.000 1.029 336 V CA 0.585 62.873 62.300 -0.020 0.000 0.870 336 V CB 0.180 31.973 31.823 -0.051 0.000 0.984 336 V HN 0.907 nan 8.190 nan 0.000 0.451 337 G N 3.335 112.132 108.800 -0.005 0.000 2.351 337 G HA2 0.272 4.269 3.960 0.061 0.000 0.353 337 G HA3 0.272 4.269 3.960 0.061 0.000 0.353 337 G C -0.372 174.525 174.900 -0.004 0.000 1.358 337 G CA -0.304 44.800 45.100 0.006 0.000 0.995 337 G HN 0.947 nan 8.290 nan 0.000 0.611 338 T N -2.394 112.159 114.554 -0.002 0.000 2.701 338 T HA 0.554 4.941 4.350 0.061 0.000 0.303 338 T C 1.872 176.568 174.700 -0.006 0.000 1.030 338 T CA 1.615 63.711 62.100 -0.007 0.000 1.010 338 T CB 0.263 69.127 68.868 -0.007 0.000 1.007 338 T HN 2.128 nan 8.240 nan 0.000 0.532 339 E N 0.692 120.888 120.200 -0.008 0.000 2.054 339 E HA -0.261 4.126 4.350 0.061 0.000 0.225 339 E C 2.026 178.624 176.600 -0.003 0.000 1.048 339 E CA 2.090 58.486 56.400 -0.007 0.000 0.899 339 E CB -1.444 28.251 29.700 -0.008 0.000 0.801 339 E HN 0.774 nan 8.360 nan 0.000 0.495 340 Q N -0.181 119.617 119.800 -0.004 0.000 2.444 340 Q HA 0.098 4.475 4.340 0.061 0.000 0.206 340 Q C 1.678 177.678 176.000 0.001 0.000 0.948 340 Q CA 0.621 56.422 55.803 -0.002 0.000 0.946 340 Q CB 0.532 29.267 28.738 -0.004 0.000 1.027 340 Q HN 0.778 nan 8.270 nan 0.000 0.513 341 E N -0.025 120.176 120.200 0.003 0.000 2.347 341 E HA -0.028 4.359 4.350 0.061 0.000 0.196 341 E C 1.198 177.807 176.600 0.015 0.000 1.008 341 E CA 0.241 56.645 56.400 0.008 0.000 0.852 341 E CB 0.227 29.933 29.700 0.010 0.000 0.783 341 E HN 0.321 nan 8.360 nan 0.000 0.505 342 L N 0.159 121.389 121.223 0.012 0.000 2.509 342 L HA 0.046 4.423 4.340 0.061 0.000 0.222 342 L C 0.837 177.717 176.870 0.015 0.000 1.123 342 L CA 0.442 55.292 54.840 0.017 0.000 0.856 342 L CB 0.071 42.137 42.059 0.012 0.000 0.985 342 L HN -0.179 nan 8.230 nan 0.000 0.456 343 K N 1.494 121.900 120.400 0.010 0.000 2.291 343 K HA 0.250 4.607 4.320 0.061 0.000 0.242 343 K C -0.529 176.076 176.600 0.008 0.000 1.098 343 K CA -0.365 55.926 56.287 0.008 0.000 1.036 343 K CB 1.111 33.613 32.500 0.004 0.000 1.655 343 K HN -0.104 nan 8.250 nan 0.000 0.432 344 V N 4.372 124.293 119.914 0.012 0.000 2.441 344 V HA -0.079 4.077 4.120 0.061 0.000 0.279 344 V C 0.672 176.769 176.094 0.004 0.000 0.990 344 V CA 0.409 62.716 62.300 0.012 0.000 1.116 344 V CB -0.301 31.531 31.823 0.016 0.000 0.977 344 V HN 0.507 nan 8.190 nan 0.000 0.470 345 E N 6.481 126.683 120.200 0.003 0.000 2.373 345 E HA 0.223 4.610 4.350 0.061 0.000 0.267 345 E C -2.026 174.572 176.600 -0.003 0.000 1.032 345 E CA -2.044 54.355 56.400 -0.001 0.000 0.889 345 E CB 0.209 29.908 29.700 -0.002 0.000 0.984 345 E HN 0.452 nan 8.360 nan 0.000 0.425 346 P HA -0.011 nan 4.420 nan 0.000 0.266 346 P C -0.065 177.229 177.300 -0.010 0.000 1.193 346 P CA 0.308 63.400 63.100 -0.014 0.000 0.770 346 P CB 0.369 32.059 31.700 -0.016 0.000 0.836 347 I N 2.778 123.340 120.570 -0.014 0.000 2.556 347 I HA 0.054 4.261 4.170 0.061 0.000 0.284 347 I C 0.999 177.112 176.117 -0.007 0.000 1.114 347 I CA 0.324 61.619 61.300 -0.007 0.000 1.418 347 I CB 0.111 38.103 38.000 -0.013 0.000 1.394 347 I HN 0.203 nan 8.210 nan 0.000 0.552 348 K N 5.844 126.243 120.400 -0.000 0.000 2.221 348 K HA 0.499 4.856 4.320 0.061 0.000 0.243 348 K C -0.253 176.348 176.600 0.003 0.000 0.968 348 K CA -1.051 55.235 56.287 -0.001 0.000 0.846 348 K CB 1.849 34.349 32.500 -0.000 0.000 1.141 348 K HN 0.453 nan 8.250 nan 0.000 0.434 349 R N 1.328 121.829 120.500 0.001 0.000 2.756 349 R HA -0.080 4.297 4.340 0.061 0.000 0.264 349 R C -0.182 176.123 176.300 0.009 0.000 1.026 349 R CA 1.119 57.221 56.100 0.004 0.000 1.121 349 R CB 0.201 30.502 30.300 0.003 0.000 0.999 349 R HN 0.708 nan 8.270 nan 0.000 0.449 350 K N -0.270 120.138 120.400 0.013 0.000 3.587 350 K HA -0.220 4.137 4.320 0.061 0.000 0.294 350 K C -0.615 176.000 176.600 0.024 0.000 1.279 350 K CA 1.529 57.826 56.287 0.017 0.000 1.004 350 K CB -0.817 31.691 32.500 0.013 0.000 1.276 350 K HN 0.715 nan 8.250 nan 0.000 0.459 351 E N 1.084 121.300 120.200 0.026 0.000 2.383 351 E HA 0.178 4.565 4.350 0.061 0.000 0.264 351 E C -0.490 176.146 176.600 0.060 0.000 1.050 351 E CA -0.073 56.351 56.400 0.040 0.000 0.896 351 E CB 1.084 30.808 29.700 0.039 0.000 0.982 351 E HN -0.050 nan 8.360 nan 0.000 0.424 352 V N 5.437 125.405 119.914 0.091 0.000 2.334 352 V HA 0.254 4.410 4.120 0.061 0.000 0.281 352 V C -0.070 176.154 176.094 0.216 0.000 1.016 352 V CA -0.359 62.017 62.300 0.127 0.000 0.832 352 V CB 0.535 32.442 31.823 0.140 0.000 0.999 352 V HN 0.468 nan 8.190 nan 0.000 0.439 353 L N 4.725 126.038 121.223 0.150 0.000 2.352 353 L HA 0.611 4.988 4.340 0.061 0.000 0.269 353 L C -0.455 176.390 176.870 -0.043 0.000 1.034 353 L CA -0.928 54.007 54.840 0.159 0.000 0.806 353 L CB 1.723 43.830 42.059 0.080 0.000 1.244 353 L HN 0.426 nan 8.230 nan 0.000 0.447 354 L N 2.621 123.684 121.223 -0.268 0.000 2.275 354 L HA 0.523 4.900 4.340 0.061 0.000 0.288 354 L C -0.956 175.734 176.870 -0.300 0.000 1.046 354 L CA 0.140 54.618 54.840 -0.603 0.000 0.805 354 L CB 0.795 42.046 42.059 -1.345 0.000 1.193 354 L HN 0.350 nan 8.230 nan 0.000 0.426 355 L N 5.506 126.587 121.223 -0.237 0.000 2.341 355 L HA 0.581 4.958 4.340 0.061 0.000 0.278 355 L C -0.434 176.349 176.870 -0.145 0.000 1.005 355 L CA -0.582 54.169 54.840 -0.150 0.000 0.818 355 L CB 1.642 43.634 42.059 -0.111 0.000 1.259 355 L HN 0.599 nan 8.230 nan 0.000 0.418 356 N N 2.397 121.030 118.700 -0.111 0.000 2.399 356 N HA 0.474 5.251 4.740 0.061 0.000 0.280 356 N C -1.595 173.872 175.510 -0.072 0.000 1.008 356 N CA -0.207 52.786 53.050 -0.096 0.000 0.894 356 N CB 3.300 41.732 38.487 -0.091 0.000 1.273 356 N HN 0.259 nan 8.380 nan 0.000 0.486 357 V N 2.005 121.878 119.914 -0.069 0.000 2.524 357 V HA 0.647 4.804 4.120 0.061 0.000 0.297 357 V C 0.655 176.723 176.094 -0.045 0.000 1.035 357 V CA 0.555 62.820 62.300 -0.059 0.000 0.867 357 V CB 0.612 32.392 31.823 -0.072 0.000 1.004 357 V HN 0.955 nan 8.190 nan 0.000 0.426 358 G N 5.614 114.393 108.800 -0.036 0.000 2.556 358 G HA2 -0.333 3.664 3.960 0.061 0.000 0.283 358 G HA3 -0.333 3.664 3.960 0.061 0.000 0.283 358 G C 0.874 175.761 174.900 -0.023 0.000 1.177 358 G CA 1.032 46.119 45.100 -0.022 0.000 0.978 358 G HN 2.032 nan 8.290 nan 0.000 0.554 359 T N -0.952 113.593 114.554 -0.015 0.000 3.086 359 T HA 0.674 5.061 4.350 0.061 0.000 0.250 359 T C 0.920 175.599 174.700 -0.035 0.000 1.074 359 T CA 1.367 63.457 62.100 -0.017 0.000 0.988 359 T CB 0.254 69.122 68.868 0.000 0.000 0.988 359 T HN 1.957 nan 8.240 nan 0.000 0.530 360 A N 1.635 124.430 122.820 -0.042 0.000 2.354 360 A HA 0.725 5.081 4.320 0.061 0.000 0.269 360 A C 0.214 177.753 177.584 -0.075 0.000 1.109 360 A CA -0.852 51.151 52.037 -0.057 0.000 0.800 360 A CB 0.484 19.451 19.000 -0.054 0.000 1.045 360 A HN 0.537 nan 8.150 nan 0.000 0.489 361 R N 0.849 121.297 120.500 -0.087 0.000 2.575 361 R HA 0.643 5.020 4.340 0.061 0.000 0.293 361 R C -1.225 175.005 176.300 -0.116 0.000 0.983 361 R CA -0.025 56.008 56.100 -0.112 0.000 0.887 361 R CB 1.915 32.145 30.300 -0.116 0.000 1.184 361 R HN 0.848 nan 8.270 nan 0.000 0.445 362 T N 3.528 118.001 114.554 -0.136 0.000 2.886 362 T HA 0.352 4.738 4.350 0.061 0.000 0.330 362 T C -0.993 173.623 174.700 -0.139 0.000 1.488 362 T CA -0.775 61.254 62.100 -0.118 0.000 1.054 362 T CB 1.134 69.948 68.868 -0.090 0.000 1.348 362 T HN 0.391 nan 8.240 nan 0.000 0.489 363 M N 2.276 121.812 119.600 -0.106 0.000 2.247 363 M HA 0.566 5.083 4.480 0.061 0.000 0.326 363 M C 0.831 177.103 176.300 -0.046 0.000 1.134 363 M CA -0.316 54.930 55.300 -0.090 0.000 1.136 363 M CB 0.708 33.298 32.600 -0.017 0.000 1.454 363 M HN 0.868 nan 8.290 nan 0.000 0.467 364 G N 1.763 110.549 108.800 -0.024 0.000 2.701 364 G HA2 0.583 4.580 3.960 0.061 0.000 0.300 364 G HA3 0.583 4.580 3.960 0.061 0.000 0.300 364 G C -2.102 172.809 174.900 0.018 0.000 1.410 364 G CA -0.524 44.571 45.100 -0.008 0.000 1.014 364 G HN 0.595 nan 8.290 nan 0.000 0.509 365 L N 3.065 124.301 121.223 0.021 0.000 2.264 365 L HA 0.584 4.961 4.340 0.061 0.000 0.289 365 L C 0.048 176.929 176.870 0.019 0.000 1.044 365 L CA -0.588 54.269 54.840 0.028 0.000 0.807 365 L CB 1.620 43.696 42.059 0.029 0.000 1.192 365 L HN 0.285 nan 8.230 nan 0.000 0.425 366 V N 5.037 124.963 119.914 0.020 0.000 2.421 366 V HA 0.122 4.279 4.120 0.061 0.000 0.271 366 V C 1.325 177.425 176.094 0.011 0.000 1.031 366 V CA 0.729 63.035 62.300 0.011 0.000 1.032 366 V CB 0.277 32.105 31.823 0.009 0.000 1.009 366 V HN 0.993 nan 8.190 nan 0.000 0.477 367 T N 0.797 115.356 114.554 0.009 0.000 3.023 367 T HA 0.463 4.850 4.350 0.061 0.000 0.253 367 T C 0.616 175.320 174.700 0.007 0.000 1.038 367 T CA 0.372 62.478 62.100 0.010 0.000 0.962 367 T CB 0.535 69.412 68.868 0.014 0.000 1.018 367 T HN 0.948 nan 8.240 nan 0.000 0.521 368 G N 0.509 109.311 108.800 0.002 0.000 2.632 368 G HA2 0.587 4.584 3.960 0.061 0.000 0.292 368 G HA3 0.587 4.584 3.960 0.061 0.000 0.292 368 G C -2.114 172.781 174.900 -0.008 0.000 1.465 368 G CA -0.989 44.110 45.100 -0.001 0.000 0.824 368 G HN 0.307 nan 8.290 nan 0.000 0.509 369 L N 0.107 121.324 121.223 -0.010 0.000 2.370 369 L HA 0.910 5.287 4.340 0.061 0.000 0.266 369 L C 0.619 177.477 176.870 -0.019 0.000 1.002 369 L CA -0.774 54.056 54.840 -0.018 0.000 0.818 369 L CB 2.412 44.461 42.059 -0.017 0.000 1.325 369 L HN 0.897 nan 8.230 nan 0.000 0.418 370 G N 0.292 109.075 108.800 -0.028 0.000 2.866 370 G HA2 0.352 4.349 3.960 0.061 0.000 0.289 370 G HA3 0.352 4.349 3.960 0.061 0.000 0.289 370 G C -1.669 173.207 174.900 -0.039 0.000 1.396 370 G CA -0.700 44.383 45.100 -0.028 0.000 0.848 370 G HN 0.431 nan 8.290 nan 0.000 0.515 371 K N 1.010 121.388 120.400 -0.038 0.000 2.336 371 K HA 0.191 4.548 4.320 0.061 0.000 0.290 371 K C -0.445 176.113 176.600 -0.070 0.000 1.067 371 K CA 0.174 56.433 56.287 -0.046 0.000 0.962 371 K CB -0.034 32.444 32.500 -0.036 0.000 1.008 371 K HN 0.437 nan 8.250 nan 0.000 0.467 372 D N 2.299 122.646 120.400 -0.088 0.000 2.772 372 D HA -0.207 4.469 4.640 0.061 0.000 0.233 372 D C -0.550 175.662 176.300 -0.146 0.000 1.143 372 D CA 1.275 55.192 54.000 -0.138 0.000 0.700 372 D CB -0.542 40.155 40.800 -0.172 0.000 1.076 372 D HN 0.782 nan 8.370 nan 0.000 0.430 373 E N 0.018 120.158 120.200 -0.101 0.000 2.390 373 E HA 0.609 4.996 4.350 0.061 0.000 0.277 373 E C -0.793 175.768 176.600 -0.064 0.000 0.939 373 E CA -0.917 55.432 56.400 -0.085 0.000 0.769 373 E CB 2.228 31.890 29.700 -0.063 0.000 1.251 373 E HN 0.240 nan 8.360 nan 0.000 0.450 374 I N -0.707 119.828 120.570 -0.058 0.000 2.994 374 I HA 0.669 4.876 4.170 0.061 0.000 0.306 374 I C -1.227 174.869 176.117 -0.035 0.000 1.195 374 I CA -0.939 60.336 61.300 -0.041 0.000 1.001 374 I CB 2.314 40.290 38.000 -0.040 0.000 1.244 374 I HN 0.385 nan 8.210 nan 0.000 0.437 375 E N 3.456 123.644 120.200 -0.021 0.000 2.176 375 E HA 0.637 5.024 4.350 0.061 0.000 0.267 375 E C -1.340 175.255 176.600 -0.008 0.000 0.893 375 E CA -0.659 55.734 56.400 -0.012 0.000 0.761 375 E CB 1.947 31.647 29.700 0.001 0.000 1.133 375 E HN 0.677 nan 8.360 nan 0.000 0.409 376 V N 1.839 121.747 119.914 -0.010 0.000 2.588 376 V HA 0.669 4.826 4.120 0.061 0.000 0.304 376 V C -0.584 175.514 176.094 0.008 0.000 1.042 376 V CA -1.191 61.106 62.300 -0.005 0.000 0.877 376 V CB 1.605 33.416 31.823 -0.019 0.000 0.996 376 V HN 0.515 nan 8.190 nan 0.000 0.425 377 K N 4.705 125.114 120.400 0.016 0.000 2.227 377 K HA 0.623 4.980 4.320 0.061 0.000 0.280 377 K C -0.756 175.855 176.600 0.018 0.000 1.041 377 K CA -0.427 55.875 56.287 0.025 0.000 0.905 377 K CB 0.716 33.233 32.500 0.027 0.000 1.068 377 K HN 0.857 nan 8.250 nan 0.000 0.470 378 L N 4.621 125.857 121.223 0.021 0.000 2.350 378 L HA 0.292 4.668 4.340 0.061 0.000 0.275 378 L C 1.597 178.473 176.870 0.011 0.000 1.099 378 L CA -0.449 54.394 54.840 0.005 0.000 0.808 378 L CB 1.370 43.428 42.059 -0.001 0.000 1.149 378 L HN 0.794 nan 8.230 nan 0.000 0.442 379 Q N 2.137 121.938 119.800 0.002 0.000 2.119 379 Q HA -0.038 4.339 4.340 0.061 0.000 0.201 379 Q C 0.048 176.060 176.000 0.019 0.000 0.972 379 Q CA 1.093 56.906 55.803 0.017 0.000 0.847 379 Q CB 0.448 29.194 28.738 0.013 0.000 0.903 379 Q HN 0.464 nan 8.270 nan 0.000 0.433 380 I N 1.564 122.117 120.570 -0.029 0.000 2.498 380 I HA 0.407 4.614 4.170 0.061 0.000 0.290 380 I C -2.414 173.608 176.117 -0.158 0.000 1.032 380 I CA -3.029 58.206 61.300 -0.109 0.000 1.073 380 I CB 1.265 39.186 38.000 -0.131 0.000 1.251 380 I HN -0.038 nan 8.210 nan 0.000 0.426 381 P HA 0.197 nan 4.420 nan 0.000 0.269 381 P C -0.664 176.551 177.300 -0.143 0.000 1.215 381 P CA -0.093 62.915 63.100 -0.154 0.000 0.780 381 P CB 0.692 32.280 31.700 -0.188 0.000 0.898 382 V N -0.394 119.517 119.914 -0.004 0.000 2.823 382 V HA 0.541 4.697 4.120 0.061 0.000 0.312 382 V C -0.827 175.348 176.094 0.136 0.000 1.072 382 V CA -0.994 61.317 62.300 0.018 0.000 0.937 382 V CB 1.690 33.515 31.823 0.003 0.000 1.013 382 V HN 0.686 nan 8.190 nan 0.000 0.430 383 C N 4.616 123.970 119.300 0.089 0.000 2.265 383 C HA 0.959 5.455 4.460 0.061 0.000 0.332 383 C C 0.414 175.496 174.990 0.155 0.000 1.248 383 C CA 0.764 59.859 59.018 0.129 0.000 1.727 383 C CB -0.822 26.950 27.740 0.054 0.000 2.348 383 C HN 1.788 nan 8.230 nan 0.000 0.519 384 A N 5.393 128.383 122.820 0.282 0.000 2.601 384 A HA 0.741 5.098 4.320 0.061 0.000 0.291 384 A C -1.437 176.356 177.584 0.349 0.000 1.075 384 A CA -0.477 51.686 52.037 0.210 0.000 0.671 384 A CB 1.005 20.037 19.000 0.054 0.000 1.277 384 A HN 0.709 nan 8.150 nan 0.000 0.417 385 E N 0.436 120.752 120.200 0.194 0.000 2.248 385 E HA 0.492 4.879 4.350 0.061 0.000 0.272 385 E C -2.578 174.121 176.600 0.164 0.000 1.008 385 E CA -1.778 54.749 56.400 0.212 0.000 0.856 385 E CB 0.961 30.730 29.700 0.115 0.000 1.120 385 E HN 0.312 nan 8.360 nan 0.000 0.397 386 P HA 0.066 nan 4.420 nan 0.000 0.268 386 P C 0.659 177.987 177.300 0.047 0.000 1.205 386 P CA 0.813 63.989 63.100 0.126 0.000 0.771 386 P CB 0.481 32.300 31.700 0.197 0.000 0.858 387 G N 1.337 110.135 108.800 -0.004 0.000 2.217 387 G HA2 -0.195 3.802 3.960 0.061 0.000 0.246 387 G HA3 -0.195 3.802 3.960 0.061 0.000 0.246 387 G C 0.038 174.932 174.900 -0.011 0.000 0.990 387 G CA -0.249 44.853 45.100 0.003 0.000 0.627 387 G HN 0.505 nan 8.290 nan 0.000 0.522 388 D N 0.500 120.882 120.400 -0.029 0.000 2.399 388 D HA 0.416 5.093 4.640 0.061 0.000 0.241 388 D C 0.877 177.153 176.300 -0.041 0.000 1.133 388 D CA -0.062 53.917 54.000 -0.036 0.000 0.890 388 D CB 0.655 41.431 40.800 -0.041 0.000 1.201 388 D HN 0.449 nan 8.370 nan 0.000 0.432 389 R N 1.145 121.625 120.500 -0.034 0.000 2.357 389 R HA 0.448 4.824 4.340 0.061 0.000 0.296 389 R C -1.255 175.035 176.300 -0.017 0.000 1.052 389 R CA -0.523 55.570 56.100 -0.011 0.000 0.988 389 R CB 0.635 30.894 30.300 -0.068 0.000 1.025 389 R HN 0.155 nan 8.270 nan 0.000 0.469 390 V N 3.610 123.538 119.914 0.025 0.000 2.483 390 V HA 0.443 4.600 4.120 0.061 0.000 0.297 390 V C -0.154 175.967 176.094 0.046 0.000 1.027 390 V CA -1.012 61.286 62.300 -0.003 0.000 0.855 390 V CB 1.526 33.324 31.823 -0.043 0.000 0.995 390 V HN 0.978 nan 8.190 nan 0.000 0.424 391 A N 6.068 128.897 122.820 0.014 0.000 2.388 391 A HA 0.775 5.132 4.320 0.061 0.000 0.257 391 A C -0.401 177.191 177.584 0.012 0.000 1.095 391 A CA -0.098 51.961 52.037 0.037 0.000 0.791 391 A CB 0.117 19.115 19.000 -0.004 0.000 1.029 391 A HN 0.782 nan 8.150 nan 0.000 0.489 392 I N 1.910 122.504 120.570 0.041 0.000 2.389 392 I HA 0.321 4.528 4.170 0.061 0.000 0.288 392 I C -0.078 176.067 176.117 0.046 0.000 0.999 392 I CA 0.013 61.325 61.300 0.020 0.000 1.129 392 I CB 2.042 40.055 38.000 0.021 0.000 1.288 392 I HN 0.546 nan 8.210 nan 0.000 0.444 393 S N 5.698 121.426 115.700 0.046 0.000 2.536 393 S HA 0.616 5.123 4.470 0.061 0.000 0.298 393 S C -0.609 174.194 174.600 0.338 0.000 1.083 393 S CA -0.778 57.518 58.200 0.161 0.000 0.995 393 S CB 2.416 65.700 63.200 0.139 0.000 1.058 393 S HN 0.575 nan 8.310 nan 0.000 0.488 394 R N 1.411 122.131 120.500 0.367 0.000 2.562 394 R HA 0.351 4.728 4.340 0.061 0.000 0.298 394 R C -0.959 175.427 176.300 0.143 0.000 0.961 394 R CA -0.568 55.716 56.100 0.306 0.000 0.881 394 R CB 1.114 31.492 30.300 0.130 0.000 1.159 394 R HN 0.685 nan 8.270 nan 0.000 0.450 395 Q N 4.707 124.352 119.800 -0.258 0.000 2.369 395 Q HA 0.227 4.604 4.340 0.061 0.000 0.247 395 Q C -0.878 174.919 176.000 -0.337 0.000 1.083 395 Q CA -0.067 55.291 55.803 -0.741 0.000 0.905 395 Q CB 0.479 28.469 28.738 -1.247 0.000 1.305 395 Q HN 0.530 nan 8.270 nan 0.000 0.465 396 I N 4.027 124.463 120.570 -0.223 0.000 2.359 396 I HA 0.324 4.531 4.170 0.061 0.000 0.294 396 I C 1.187 177.222 176.117 -0.136 0.000 0.987 396 I CA 0.108 61.331 61.300 -0.129 0.000 1.225 396 I CB 1.357 39.321 38.000 -0.060 0.000 1.366 396 I HN 0.988 nan 8.210 nan 0.000 0.466 397 G N 4.924 113.657 108.800 -0.111 0.000 3.729 397 G HA2 -0.388 3.609 3.960 0.061 0.000 0.327 397 G HA3 -0.388 3.609 3.960 0.061 0.000 0.327 397 G C 0.733 175.551 174.900 -0.136 0.000 1.293 397 G CA 0.863 45.905 45.100 -0.097 0.000 1.011 397 G HN 0.659 nan 8.290 nan 0.000 0.673 398 S N 0.032 115.638 115.700 -0.155 0.000 2.874 398 S HA 0.395 4.902 4.470 0.061 0.000 0.257 398 S C 0.580 175.031 174.600 -0.250 0.000 0.975 398 S CA 0.534 58.615 58.200 -0.198 0.000 1.326 398 S CB 0.168 63.294 63.200 -0.122 0.000 1.215 398 S HN 0.707 nan 8.310 nan 0.000 0.679 399 R N -0.164 120.199 120.500 -0.228 0.000 2.787 399 R HA 0.466 4.843 4.340 0.061 0.000 0.271 399 R C -1.443 174.708 176.300 -0.248 0.000 0.993 399 R CA -0.649 55.344 56.100 -0.178 0.000 0.993 399 R CB 0.979 31.254 30.300 -0.041 0.000 1.155 399 R HN 0.265 nan 8.270 nan 0.000 0.486 400 W N 1.479 122.785 121.300 0.010 0.000 2.338 400 W HA 0.370 5.065 4.660 0.058 0.000 0.307 400 W C 0.474 177.001 176.519 0.014 0.000 1.167 400 W CA -0.291 57.060 57.345 0.009 0.000 1.208 400 W CB 0.884 30.348 29.460 0.007 0.000 1.228 400 W HN 0.198 nan 8.180 nan 0.000 0.499 401 R N 3.525 124.181 120.500 0.260 0.000 2.561 401 R HA 0.471 4.848 4.340 0.061 0.000 0.297 401 R C -1.235 175.161 176.300 0.160 0.000 0.969 401 R CA -1.088 55.111 56.100 0.164 0.000 0.879 401 R CB 1.098 31.456 30.300 0.097 0.000 1.178 401 R HN 0.534 nan 8.270 nan 0.000 0.445 402 L N 6.640 127.935 121.223 0.121 0.000 2.462 402 L HA 0.153 4.530 4.340 0.061 0.000 0.272 402 L C 0.585 177.511 176.870 0.092 0.000 1.166 402 L CA 0.713 55.611 54.840 0.096 0.000 0.880 402 L CB 0.741 42.840 42.059 0.066 0.000 1.142 402 L HN 0.841 nan 8.230 nan 0.000 0.473 403 I N 1.277 121.900 120.570 0.088 0.000 4.288 403 I HA 0.663 4.870 4.170 0.061 0.000 0.331 403 I C 0.677 176.831 176.117 0.063 0.000 1.322 403 I CA 0.308 61.650 61.300 0.071 0.000 1.149 403 I CB 0.281 38.318 38.000 0.060 0.000 1.112 403 I HN 0.616 nan 8.210 nan 0.000 0.403 404 G N 1.124 109.971 108.800 0.079 0.000 2.335 404 G HA2 0.407 4.404 3.960 0.061 0.000 0.291 404 G HA3 0.407 4.404 3.960 0.061 0.000 0.291 404 G C -2.073 172.919 174.900 0.154 0.000 1.261 404 G CA -0.140 45.007 45.100 0.078 0.000 0.871 404 G HN 0.365 nan 8.290 nan 0.000 0.491 405 Y N -1.775 118.553 120.300 0.046 0.000 2.597 405 Y HA 0.837 5.395 4.550 0.014 0.000 0.340 405 Y C -0.012 175.926 175.900 0.063 0.000 1.097 405 Y CA -0.924 57.193 58.100 0.029 0.000 1.037 405 Y CB 1.386 39.850 38.460 0.008 0.000 1.305 405 Y HN 1.241 nan 8.280 nan 0.000 0.463 406 G N 1.837 110.738 108.800 0.168 0.000 2.574 406 G HA2 0.676 4.673 3.960 0.061 0.000 0.299 406 G HA3 0.676 4.673 3.960 0.061 0.000 0.299 406 G C -1.927 173.058 174.900 0.143 0.000 1.298 406 G CA -1.063 44.086 45.100 0.082 0.000 0.952 406 G HN 0.532 nan 8.290 nan 0.000 0.477 407 I N 1.489 122.123 120.570 0.107 0.000 2.378 407 I HA 0.320 4.527 4.170 0.061 0.000 0.291 407 I C 0.382 176.477 176.117 -0.037 0.000 0.992 407 I CA -1.006 60.333 61.300 0.066 0.000 1.154 407 I CB 1.510 39.579 38.000 0.116 0.000 1.315 407 I HN 0.347 nan 8.210 nan 0.000 0.448 408 I N 6.337 126.839 120.570 -0.113 0.000 2.587 408 I HA -0.009 4.198 4.170 0.061 0.000 0.284 408 I C 0.772 176.786 176.117 -0.171 0.000 1.134 408 I CA 0.298 61.451 61.300 -0.245 0.000 1.410 408 I CB 0.088 37.833 38.000 -0.425 0.000 1.392 408 I HN 0.402 nan 8.210 nan 0.000 0.545 409 K N 5.480 125.787 120.400 -0.155 0.000 2.123 409 K HA 0.358 4.715 4.320 0.061 0.000 0.259 409 K C -0.252 176.350 176.600 0.002 0.000 0.960 409 K CA -0.697 55.559 56.287 -0.051 0.000 0.872 409 K CB 1.854 34.338 32.500 -0.026 0.000 1.079 409 K HN 0.469 nan 8.250 nan 0.000 0.440 410 E N 0.000 120.255 120.200 0.091 0.000 2.725 410 E HA 0.000 4.387 4.350 0.061 0.000 0.291 410 E CA 0.000 56.518 56.400 0.197 0.000 0.976 410 E CB 0.000 29.808 29.700 0.180 0.000 0.812 410 E HN 0.000 nan 8.360 nan 0.000 0.440