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 1jub_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGEPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.685 32.600 0.142 0.000 1.302 2 L N 1.674 122.970 121.223 0.121 0.000 2.628 2 L HA 0.224 4.581 4.340 0.028 0.000 0.229 2 L C 0.090 177.001 176.870 0.068 0.000 1.137 2 L CA -0.217 54.687 54.840 0.107 0.000 0.909 2 L CB -1.053 41.094 42.059 0.146 0.000 1.137 2 L HN 0.414 nan 8.230 nan 0.000 0.470 3 N N 0.253 118.993 118.700 0.067 0.000 2.292 3 N HA 0.001 4.759 4.740 0.028 0.000 0.258 3 N C -0.383 175.154 175.510 0.046 0.000 1.261 3 N CA 0.362 53.450 53.050 0.062 0.000 0.845 3 N CB 0.283 38.798 38.487 0.048 0.000 1.064 3 N HN -0.088 nan 8.380 nan 0.000 0.471 4 T N 1.393 115.998 114.554 0.086 0.000 2.893 4 T HA 0.385 4.752 4.350 0.028 0.000 0.293 4 T C -0.623 174.191 174.700 0.190 0.000 1.027 4 T CA -0.679 61.476 62.100 0.090 0.000 0.988 4 T CB 1.642 70.542 68.868 0.053 0.000 1.043 4 T HN 0.507 nan 8.240 nan 0.000 0.461 5 T N 3.195 117.837 114.554 0.147 0.000 2.779 5 T HA 0.681 5.048 4.350 0.028 0.000 0.280 5 T C -1.343 173.535 174.700 0.297 0.000 0.987 5 T CA -0.419 61.788 62.100 0.179 0.000 0.966 5 T CB 0.239 69.144 68.868 0.062 0.000 0.933 5 T HN 0.477 nan 8.240 nan 0.000 0.442 6 F N 2.270 122.361 119.950 0.235 0.000 2.596 6 F HA 0.528 5.068 4.527 0.022 0.000 0.311 6 F C 0.132 176.081 175.800 0.249 0.000 1.116 6 F CA -0.413 57.715 58.000 0.213 0.000 0.957 6 F CB 1.175 40.279 39.000 0.173 0.000 1.250 6 F HN 0.787 nan 8.300 nan 0.000 0.444 7 A N 4.322 126.848 122.820 -0.490 0.000 2.783 7 A HA -0.273 4.064 4.320 0.028 0.000 0.292 7 A C 0.796 178.323 177.584 -0.095 0.000 1.495 7 A CA 1.240 53.086 52.037 -0.319 0.000 0.787 7 A CB -2.337 16.509 19.000 -0.256 0.000 1.017 7 A HN 1.429 nan 8.150 nan 0.000 0.516 8 N N -3.968 114.693 118.700 -0.065 0.000 2.753 8 N HA -0.214 4.543 4.740 0.028 0.000 0.251 8 N C 0.134 175.613 175.510 -0.053 0.000 1.097 8 N CA 1.836 54.857 53.050 -0.050 0.000 0.786 8 N CB -1.724 36.724 38.487 -0.066 0.000 1.137 8 N HN 2.116 nan 8.380 nan 0.000 0.566 9 A N -0.199 122.608 122.820 -0.021 0.000 2.384 9 A HA 0.719 5.056 4.320 0.028 0.000 0.312 9 A C -0.093 177.346 177.584 -0.242 0.000 1.113 9 A CA -0.602 51.334 52.037 -0.169 0.000 0.779 9 A CB 1.727 20.577 19.000 -0.251 0.000 1.307 9 A HN -0.009 nan 8.150 nan 0.000 0.436 10 K N 0.731 120.881 120.400 -0.416 0.000 2.185 10 K HA 0.629 4.966 4.320 0.028 0.000 0.269 10 K C -1.700 174.557 176.600 -0.572 0.000 0.987 10 K CA 0.127 56.229 56.287 -0.309 0.000 0.865 10 K CB 1.021 33.423 32.500 -0.164 0.000 1.090 10 K HN 0.516 nan 8.250 nan 0.000 0.450 11 F N -0.374 119.601 119.950 0.042 0.000 2.563 11 F HA 0.325 4.874 4.527 0.037 0.000 0.316 11 F C 1.201 177.014 175.800 0.023 0.000 1.076 11 F CA -0.895 57.127 58.000 0.037 0.000 0.921 11 F CB 1.727 40.746 39.000 0.032 0.000 1.209 11 F HN 0.593 nan 8.300 nan 0.000 0.462 12 A N 2.150 125.089 122.820 0.199 0.000 1.969 12 A HA -0.008 4.329 4.320 0.028 0.000 0.218 12 A C 0.314 177.977 177.584 0.132 0.000 1.169 12 A CA 1.885 54.000 52.037 0.130 0.000 0.635 12 A CB -0.881 18.185 19.000 0.110 0.000 0.810 12 A HN 0.887 nan 8.150 nan 0.000 0.445 13 N N -3.734 115.052 118.700 0.143 0.000 2.927 13 N HA 0.368 5.125 4.740 0.028 0.000 0.248 13 N C -2.802 172.692 175.510 -0.027 0.000 1.443 13 N CA -1.151 51.955 53.050 0.093 0.000 0.870 13 N CB 0.999 39.607 38.487 0.201 0.000 1.444 13 N HN -0.189 nan 8.380 nan 0.000 0.519 14 P HA 0.114 nan 4.420 nan 0.000 0.241 14 P C -0.638 176.371 177.300 -0.486 0.000 1.191 14 P CA 0.399 63.242 63.100 -0.429 0.000 0.771 14 P CB -0.002 31.398 31.700 -0.499 0.000 0.929 15 F N 1.137 121.032 119.950 -0.091 0.000 2.443 15 F HA 0.330 4.869 4.527 0.020 0.000 0.353 15 F C 1.282 176.982 175.800 -0.167 0.000 1.101 15 F CA 0.327 58.306 58.000 -0.035 0.000 1.226 15 F CB 0.193 39.309 39.000 0.193 0.000 1.140 15 F HN -0.208 nan 8.300 nan 0.000 0.557 16 M N 2.375 122.037 119.600 0.103 0.000 2.683 16 M HA 0.316 4.813 4.480 0.028 0.000 0.274 16 M C -0.820 175.600 176.300 0.201 0.000 1.272 16 M CA -1.193 54.065 55.300 -0.070 0.000 0.833 16 M CB 2.135 34.546 32.600 -0.314 0.000 1.708 16 M HN 0.544 nan 8.290 nan 0.000 0.463 17 N N 0.915 119.716 118.700 0.168 0.000 2.483 17 N HA 0.594 5.351 4.740 0.028 0.000 0.269 17 N C -1.133 174.424 175.510 0.079 0.000 1.209 17 N CA -0.481 52.712 53.050 0.238 0.000 0.969 17 N CB 1.025 39.644 38.487 0.220 0.000 1.173 17 N HN 0.712 nan 8.380 nan 0.000 0.475 18 A N 0.375 123.240 122.820 0.074 0.000 2.310 18 A HA 0.335 4.672 4.320 0.028 0.000 0.299 18 A C 0.454 178.063 177.584 0.041 0.000 1.147 18 A CA -0.662 51.395 52.037 0.033 0.000 0.818 18 A CB 0.249 19.275 19.000 0.044 0.000 1.096 18 A HN 0.747 nan 8.150 nan 0.000 0.495 19 S N 0.613 116.327 115.700 0.024 0.000 2.558 19 S HA 0.409 4.896 4.470 0.028 0.000 0.288 19 S C 1.487 176.099 174.600 0.020 0.000 1.318 19 S CA 1.338 59.546 58.200 0.013 0.000 1.056 19 S CB 0.096 63.298 63.200 0.004 0.000 0.853 19 S HN 2.403 nan 8.310 nan 0.000 0.505 20 G N 2.508 111.310 108.800 0.003 0.000 2.254 20 G HA2 -0.207 3.770 3.960 0.028 0.000 0.225 20 G HA3 -0.207 3.770 3.960 0.028 0.000 0.225 20 G C -0.095 174.829 174.900 0.040 0.000 1.003 20 G CA 0.029 45.140 45.100 0.018 0.000 0.622 20 G HN 1.110 nan 8.290 nan 0.000 0.507 21 V N 0.285 120.236 119.914 0.061 0.000 2.384 21 V HA 0.646 4.783 4.120 0.028 0.000 0.287 21 V C 0.754 176.913 176.094 0.109 0.000 1.020 21 V CA 0.315 62.663 62.300 0.079 0.000 0.850 21 V CB 1.169 33.063 31.823 0.119 0.000 0.987 21 V HN 0.655 nan 8.190 nan 0.000 0.436 22 H N 2.870 121.895 119.070 -0.074 0.000 2.713 22 H HA -0.222 4.351 4.556 0.029 0.000 0.311 22 H C 0.675 175.983 175.328 -0.032 0.000 1.175 22 H CA 0.985 56.991 56.048 -0.070 0.000 1.143 22 H CB -0.641 29.092 29.762 -0.048 0.000 1.434 22 H HN 1.006 nan 8.280 nan 0.000 0.418 23 C N -2.169 117.144 119.300 0.021 0.000 3.680 23 C HA 0.349 4.826 4.460 0.028 0.000 0.301 23 C C 1.745 176.752 174.990 0.028 0.000 2.566 23 C CA -0.169 58.871 59.018 0.036 0.000 1.614 23 C CB -1.114 26.658 27.740 0.053 0.000 3.388 23 C HN 0.560 nan 8.230 nan 0.000 0.384 24 M N 3.537 123.143 119.600 0.009 0.000 2.160 24 M HA 0.146 4.643 4.480 0.028 0.000 0.264 24 M C 1.129 177.532 176.300 0.172 0.000 1.073 24 M CA 2.502 57.847 55.300 0.076 0.000 1.142 24 M CB -0.142 32.448 32.600 -0.017 0.000 1.358 24 M HN 0.636 nan 8.290 nan 0.000 0.422 25 T N -2.651 111.942 114.554 0.065 0.000 2.949 25 T HA 0.435 4.802 4.350 0.028 0.000 0.287 25 T C 1.180 175.891 174.700 0.019 0.000 1.034 25 T CA -0.755 61.401 62.100 0.093 0.000 1.018 25 T CB 0.713 69.585 68.868 0.007 0.000 1.135 25 T HN 0.252 nan 8.240 nan 0.000 0.532 26 I N 0.324 120.895 120.570 0.003 0.000 2.264 26 I HA -0.133 4.054 4.170 0.028 0.000 0.248 26 I C 2.831 178.871 176.117 -0.128 0.000 1.111 26 I CA 1.615 62.764 61.300 -0.252 0.000 1.382 26 I CB -0.295 37.618 38.000 -0.145 0.000 1.060 26 I HN 0.884 nan 8.210 nan 0.000 0.418 27 E N 1.003 121.178 120.200 -0.041 0.000 2.077 27 E HA -0.264 4.103 4.350 0.028 0.000 0.193 27 E C 1.668 178.248 176.600 -0.033 0.000 0.989 27 E CA 1.588 57.973 56.400 -0.024 0.000 0.800 27 E CB 0.103 29.791 29.700 -0.019 0.000 0.746 27 E HN 0.407 nan 8.360 nan 0.000 0.452 28 D N 0.510 120.874 120.400 -0.060 0.000 2.097 28 D HA -0.172 4.485 4.640 0.028 0.000 0.195 28 D C 2.156 178.468 176.300 0.019 0.000 0.989 28 D CA 0.944 54.920 54.000 -0.040 0.000 0.827 28 D CB -0.290 40.439 40.800 -0.118 0.000 0.966 28 D HN 0.267 nan 8.370 nan 0.000 0.456 29 L N 1.032 122.203 121.223 -0.087 0.000 2.083 29 L HA -0.152 4.205 4.340 0.028 0.000 0.209 29 L C 2.383 179.121 176.870 -0.221 0.000 1.083 29 L CA 0.995 55.733 54.840 -0.170 0.000 0.752 29 L CB -0.339 41.557 42.059 -0.271 0.000 0.899 29 L HN -0.043 nan 8.230 nan 0.000 0.433 30 E N 0.287 120.440 120.200 -0.078 0.000 2.150 30 E HA -0.202 4.165 4.350 0.028 0.000 0.193 30 E C 2.013 178.573 176.600 -0.067 0.000 0.985 30 E CA 1.034 57.422 56.400 -0.019 0.000 0.814 30 E CB -0.089 29.637 29.700 0.044 0.000 0.752 30 E HN 0.601 nan 8.360 nan 0.000 0.466 31 E N 0.541 120.717 120.200 -0.039 0.000 2.106 31 E HA -0.077 4.290 4.350 0.028 0.000 0.192 31 E C 2.298 178.836 176.600 -0.104 0.000 0.984 31 E CA 0.450 56.840 56.400 -0.016 0.000 0.806 31 E CB -0.035 29.733 29.700 0.113 0.000 0.750 31 E HN 0.214 nan 8.360 nan 0.000 0.458 32 L N 0.963 122.069 121.223 -0.194 0.000 2.109 32 L HA -0.140 4.217 4.340 0.028 0.000 0.207 32 L C 2.632 179.261 176.870 -0.403 0.000 1.086 32 L CA 0.998 55.653 54.840 -0.308 0.000 0.760 32 L CB -0.299 41.538 42.059 -0.370 0.000 0.910 32 L HN 0.048 nan 8.230 nan 0.000 0.437 33 K N 0.593 120.690 120.400 -0.507 0.000 2.097 33 K HA -0.161 4.176 4.320 0.028 0.000 0.206 33 K C 2.039 178.590 176.600 -0.082 0.000 1.049 33 K CA 1.324 57.453 56.287 -0.262 0.000 0.933 33 K CB -0.019 32.409 32.500 -0.120 0.000 0.717 33 K HN 0.263 nan 8.250 nan 0.000 0.442 34 A N 0.959 123.733 122.820 -0.078 0.000 2.066 34 A HA -0.028 4.309 4.320 0.028 0.000 0.218 34 A C 1.256 178.824 177.584 -0.027 0.000 1.157 34 A CA 0.918 52.937 52.037 -0.029 0.000 0.670 34 A CB -0.393 18.597 19.000 -0.017 0.000 0.804 34 A HN 0.512 nan 8.150 nan 0.000 0.453 35 S N -1.137 114.530 115.700 -0.055 0.000 2.640 35 S HA 0.177 4.664 4.470 0.028 0.000 0.262 35 S C 0.650 175.228 174.600 -0.036 0.000 1.232 35 S CA -0.261 57.925 58.200 -0.022 0.000 0.988 35 S CB 0.309 63.517 63.200 0.014 0.000 1.034 35 S HN 0.302 nan 8.310 nan 0.000 0.569 36 Q N 0.062 119.870 119.800 0.012 0.000 2.444 36 Q HA 0.316 4.673 4.340 0.028 0.000 0.206 36 Q C 0.764 176.717 176.000 -0.078 0.000 0.948 36 Q CA 0.382 56.196 55.803 0.018 0.000 0.946 36 Q CB -0.839 27.952 28.738 0.089 0.000 1.027 36 Q HN 0.788 nan 8.270 nan 0.000 0.513 37 A N 0.276 122.842 122.820 -0.423 0.000 2.565 37 A HA 0.264 4.601 4.320 0.028 0.000 0.237 37 A C 1.504 178.964 177.584 -0.205 0.000 1.053 37 A CA 0.700 52.295 52.037 -0.737 0.000 0.755 37 A CB 0.183 18.368 19.000 -1.358 0.000 0.980 37 A HN 0.357 nan 8.150 nan 0.000 0.506 38 G N 1.174 109.927 108.800 -0.077 0.000 2.443 38 G HA2 0.382 4.359 3.960 0.028 0.000 0.219 38 G HA3 0.382 4.359 3.960 0.028 0.000 0.219 38 G C 0.587 175.564 174.900 0.128 0.000 1.131 38 G CA 1.416 46.553 45.100 0.062 0.000 0.775 38 G HN 1.811 nan 8.290 nan 0.000 0.547 39 A N -1.601 121.207 122.820 -0.020 0.000 2.586 39 A HA 0.719 5.056 4.320 0.028 0.000 0.290 39 A C -1.454 176.135 177.584 0.008 0.000 1.086 39 A CA -0.731 51.332 52.037 0.045 0.000 0.665 39 A CB 0.749 19.666 19.000 -0.137 0.000 1.279 39 A HN 0.826 nan 8.150 nan 0.000 0.423 40 Y N -1.596 118.686 120.300 -0.031 0.000 2.615 40 Y HA 0.860 5.411 4.550 0.003 0.000 0.341 40 Y C -1.003 174.932 175.900 0.058 0.000 1.089 40 Y CA -1.420 56.649 58.100 -0.051 0.000 1.049 40 Y CB 1.268 39.728 38.460 -0.000 0.000 1.296 40 Y HN 0.861 nan 8.280 nan 0.000 0.470 41 I N 2.113 122.776 120.570 0.155 0.000 2.730 41 I HA 0.542 4.729 4.170 0.028 0.000 0.298 41 I C -0.302 175.887 176.117 0.121 0.000 1.089 41 I CA -0.759 60.624 61.300 0.138 0.000 1.041 41 I CB 2.416 40.442 38.000 0.044 0.000 1.235 41 I HN 1.022 nan 8.210 nan 0.000 0.423 42 T N 2.427 116.991 114.554 0.017 0.000 2.828 42 T HA 0.267 4.634 4.350 0.028 0.000 0.290 42 T C -0.029 174.482 174.700 -0.315 0.000 1.019 42 T CA -0.611 61.373 62.100 -0.194 0.000 1.031 42 T CB 0.980 69.546 68.868 -0.504 0.000 1.001 42 T HN 0.570 nan 8.240 nan 0.000 0.531 43 K N 1.524 121.661 120.400 -0.438 0.000 2.448 43 K HA 0.176 4.514 4.320 0.028 0.000 0.278 43 K C 0.000 176.319 176.600 -0.470 0.000 1.009 43 K CA 0.120 56.194 56.287 -0.355 0.000 0.995 43 K CB -0.104 32.234 32.500 -0.271 0.000 0.917 43 K HN 0.617 nan 8.250 nan 0.000 0.481 44 S N 2.734 118.295 115.700 -0.233 0.000 2.575 44 S HA 0.046 4.533 4.470 0.028 0.000 0.295 44 S C -0.304 174.200 174.600 -0.161 0.000 1.267 44 S CA 0.037 58.140 58.200 -0.163 0.000 1.074 44 S CB -0.257 62.909 63.200 -0.056 0.000 0.829 44 S HN 0.719 nan 8.310 nan 0.000 0.497 45 S N 2.416 118.052 115.700 -0.107 0.000 2.664 45 S HA 0.838 5.325 4.470 0.028 0.000 0.304 45 S C -0.138 174.560 174.600 0.163 0.000 1.099 45 S CA -0.876 57.361 58.200 0.063 0.000 1.003 45 S CB 1.652 64.966 63.200 0.190 0.000 1.092 45 S HN 0.703 nan 8.310 nan 0.000 0.525 46 T N -0.894 113.772 114.554 0.187 0.000 2.926 46 T HA 0.533 4.900 4.350 0.028 0.000 0.289 46 T C 1.158 175.972 174.700 0.190 0.000 1.054 46 T CA -1.085 61.100 62.100 0.140 0.000 1.015 46 T CB 0.666 69.585 68.868 0.085 0.000 1.167 46 T HN 0.464 nan 8.240 nan 0.000 0.526 47 L N -0.172 121.117 121.223 0.110 0.000 2.042 47 L HA -0.007 4.350 4.340 0.028 0.000 0.210 47 L C 1.140 178.093 176.870 0.138 0.000 1.076 47 L CA 1.510 56.416 54.840 0.109 0.000 0.749 47 L CB -0.330 41.738 42.059 0.015 0.000 0.893 47 L HN 0.730 nan 8.230 nan 0.000 0.432 48 E N 0.019 120.276 120.200 0.096 0.000 2.222 48 E HA 0.197 4.564 4.350 0.028 0.000 0.272 48 E C -0.347 176.299 176.600 0.076 0.000 0.982 48 E CA -0.705 55.741 56.400 0.077 0.000 0.842 48 E CB 1.479 31.206 29.700 0.045 0.000 1.144 48 E HN -0.024 nan 8.360 nan 0.000 0.397 49 K N 2.384 122.815 120.400 0.051 0.000 2.414 49 K HA 0.090 4.427 4.320 0.028 0.000 0.272 49 K C -0.551 176.061 176.600 0.020 0.000 0.993 49 K CA 0.291 56.592 56.287 0.024 0.000 0.964 49 K CB 0.565 33.051 32.500 -0.023 0.000 0.925 49 K HN 0.455 nan 8.250 nan 0.000 0.487 50 R N 2.534 123.045 120.500 0.018 0.000 2.628 50 R HA 0.062 4.419 4.340 0.028 0.000 0.288 50 R C 0.287 176.589 176.300 0.003 0.000 0.980 50 R CA -0.529 55.581 56.100 0.015 0.000 0.891 50 R CB 1.612 31.928 30.300 0.027 0.000 1.188 50 R HN 0.817 nan 8.270 nan 0.000 0.450 51 E N 1.666 121.867 120.200 0.001 0.000 2.230 51 E HA 0.031 4.398 4.350 0.028 0.000 0.192 51 E C 0.571 177.174 176.600 0.005 0.000 0.987 51 E CA 0.900 57.297 56.400 -0.004 0.000 0.841 51 E CB 0.233 29.931 29.700 -0.004 0.000 0.783 51 E HN 0.840 nan 8.360 nan 0.000 0.481 52 G N 0.437 109.244 108.800 0.012 0.000 2.627 52 G HA2 -0.226 3.751 3.960 0.028 0.000 0.214 52 G HA3 -0.226 3.751 3.960 0.028 0.000 0.214 52 G C -0.727 174.185 174.900 0.020 0.000 1.331 52 G CA -0.268 44.843 45.100 0.018 0.000 0.891 52 G HN 0.261 nan 8.290 nan 0.000 0.539 53 N N 1.173 119.889 118.700 0.027 0.000 2.408 53 N HA 0.569 5.326 4.740 0.028 0.000 0.260 53 N C -2.261 173.266 175.510 0.029 0.000 1.242 53 N CA -0.868 52.199 53.050 0.028 0.000 0.959 53 N CB 0.159 38.667 38.487 0.035 0.000 1.201 53 N HN 0.361 nan 8.380 nan 0.000 0.511 54 P HA 0.159 nan 4.420 nan 0.000 0.272 54 P C -0.403 176.917 177.300 0.033 0.000 1.223 54 P CA -0.208 62.907 63.100 0.026 0.000 0.784 54 P CB 0.586 32.301 31.700 0.023 0.000 0.923 55 L N 3.690 124.933 121.223 0.032 0.000 2.399 55 L HA 0.479 4.836 4.340 0.028 0.000 0.265 55 L C -1.828 175.063 176.870 0.035 0.000 1.089 55 L CA -1.594 53.269 54.840 0.039 0.000 0.802 55 L CB -0.230 41.852 42.059 0.038 0.000 1.180 55 L HN 0.351 nan 8.230 nan 0.000 0.454 56 P HA 0.222 nan 4.420 nan 0.000 0.275 56 P C -0.648 176.683 177.300 0.051 0.000 1.227 56 P CA -0.406 62.723 63.100 0.048 0.000 0.781 56 P CB 0.708 32.432 31.700 0.039 0.000 0.906 57 R N 1.327 121.872 120.500 0.075 0.000 2.541 57 R HA 0.243 4.600 4.340 0.028 0.000 0.332 57 R C -0.714 175.654 176.300 0.112 0.000 0.951 57 R CA -0.416 55.731 56.100 0.079 0.000 1.136 57 R CB 0.287 30.635 30.300 0.080 0.000 1.449 57 R HN 0.423 nan 8.270 nan 0.000 0.531 58 Y N 0.505 120.796 120.300 -0.015 0.000 2.441 58 Y HA 0.537 5.105 4.550 0.030 0.000 0.334 58 Y C -1.810 174.046 175.900 -0.073 0.000 1.061 58 Y CA -0.992 57.073 58.100 -0.059 0.000 1.032 58 Y CB 2.229 40.648 38.460 -0.068 0.000 1.266 58 Y HN -0.155 nan 8.280 nan 0.000 0.441 59 V N 5.506 124.901 119.914 -0.865 0.000 2.686 59 V HA 0.288 4.426 4.120 0.028 0.000 0.306 59 V C -1.052 174.591 176.094 -0.752 0.000 1.065 59 V CA -1.067 60.894 62.300 -0.565 0.000 0.894 59 V CB 1.981 33.607 31.823 -0.328 0.000 1.004 59 V HN 0.745 nan 8.190 nan 0.000 0.424 60 D N 4.378 124.550 120.400 -0.380 0.000 2.351 60 D HA 0.503 5.160 4.640 0.028 0.000 0.251 60 D C -0.426 175.705 176.300 -0.283 0.000 1.137 60 D CA 0.275 54.134 54.000 -0.236 0.000 0.879 60 D CB 1.703 42.495 40.800 -0.013 0.000 1.181 60 D HN 0.288 nan 8.370 nan 0.000 0.448 61 L N 1.199 122.259 121.223 -0.271 0.000 2.323 61 L HA 0.250 4.607 4.340 0.028 0.000 0.265 61 L C 1.780 178.545 176.870 -0.175 0.000 1.012 61 L CA -0.799 53.854 54.840 -0.311 0.000 0.820 61 L CB 2.047 43.901 42.059 -0.342 0.000 1.334 61 L HN 0.386 nan 8.230 nan 0.000 0.427 62 E N 1.310 121.425 120.200 -0.142 0.000 2.097 62 E HA -0.173 4.194 4.350 0.028 0.000 0.196 62 E C 1.140 177.636 176.600 -0.173 0.000 1.000 62 E CA 1.548 57.883 56.400 -0.108 0.000 0.804 62 E CB 0.112 29.778 29.700 -0.056 0.000 0.740 62 E HN 0.564 nan 8.360 nan 0.000 0.454 63 L N -0.519 120.517 121.223 -0.312 0.000 2.741 63 L HA 0.370 4.727 4.340 0.028 0.000 0.237 63 L C 0.888 177.451 176.870 -0.512 0.000 1.178 63 L CA 0.073 54.572 54.840 -0.567 0.000 0.973 63 L CB 0.727 42.132 42.059 -1.090 0.000 1.255 63 L HN 0.333 nan 8.230 nan 0.000 0.498 64 G N -0.189 108.501 108.800 -0.183 0.000 2.451 64 G HA2 0.099 4.077 3.960 0.028 0.000 0.083 64 G HA3 0.099 4.077 3.960 0.028 0.000 0.083 64 G C -0.980 173.918 174.900 -0.003 0.000 1.107 64 G CA 0.219 45.323 45.100 0.007 0.000 1.117 64 G HN 0.210 nan 8.290 nan 0.000 0.454 65 S N -1.157 114.558 115.700 0.024 0.000 2.587 65 S HA 0.759 5.246 4.470 0.028 0.000 0.269 65 S C -1.374 173.105 174.600 -0.202 0.000 1.154 65 S CA -0.089 57.989 58.200 -0.203 0.000 0.824 65 S CB 1.921 64.983 63.200 -0.230 0.000 1.118 65 S HN 1.835 nan 8.310 nan 0.000 0.462 66 I N 1.781 122.128 120.570 -0.372 0.000 2.619 66 I HA 0.756 4.943 4.170 0.028 0.000 0.292 66 I C -1.869 174.081 176.117 -0.278 0.000 1.100 66 I CA -0.531 60.623 61.300 -0.245 0.000 1.043 66 I CB 1.907 39.791 38.000 -0.194 0.000 1.239 66 I HN 1.122 nan 8.210 nan 0.000 0.420 67 N N 3.236 121.873 118.700 -0.105 0.000 2.710 67 N HA 0.445 5.202 4.740 0.028 0.000 0.257 67 N C -1.765 173.767 175.510 0.037 0.000 1.327 67 N CA -0.661 52.380 53.050 -0.014 0.000 0.861 67 N CB 2.191 40.752 38.487 0.123 0.000 1.532 67 N HN 0.274 nan 8.380 nan 0.000 0.499 68 S N 1.385 117.120 115.700 0.059 0.000 2.512 68 S HA 0.222 4.709 4.470 0.028 0.000 0.161 68 S C 0.436 175.075 174.600 0.066 0.000 1.383 68 S CA -0.600 57.637 58.200 0.062 0.000 1.248 68 S CB -0.291 62.947 63.200 0.062 0.000 1.488 68 S HN 0.583 nan 8.310 nan 0.000 0.382 69 M N 1.316 120.961 119.600 0.076 0.000 2.108 69 M HA 0.094 4.591 4.480 0.028 0.000 0.261 69 M C 1.901 178.231 176.300 0.049 0.000 1.066 69 M CA 1.916 57.258 55.300 0.070 0.000 1.107 69 M CB -1.694 30.949 32.600 0.072 0.000 1.356 69 M HN 0.969 nan 8.290 nan 0.000 0.406 70 G N 0.322 109.147 108.800 0.042 0.000 2.142 70 G HA2 -0.230 3.747 3.960 0.028 0.000 0.225 70 G HA3 -0.230 3.747 3.960 0.028 0.000 0.225 70 G C 0.345 175.261 174.900 0.027 0.000 1.015 70 G CA 0.121 45.240 45.100 0.032 0.000 0.716 70 G HN 0.506 nan 8.290 nan 0.000 0.508 71 L N -1.645 119.594 121.223 0.027 0.000 3.660 71 L HA -0.122 4.235 4.340 0.028 0.000 0.440 71 L C -1.380 175.504 176.870 0.024 0.000 1.262 71 L CA 0.558 55.410 54.840 0.022 0.000 0.837 71 L CB -1.141 40.931 42.059 0.021 0.000 1.689 71 L HN 0.421 nan 8.230 nan 0.000 0.890 72 P HA 0.197 nan 4.420 nan 0.000 0.276 72 P C -0.691 176.625 177.300 0.027 0.000 1.235 72 P CA 0.229 63.340 63.100 0.018 0.000 0.772 72 P CB 1.180 32.887 31.700 0.012 0.000 0.871 73 N N 1.264 119.990 118.700 0.043 0.000 2.859 73 N HA 0.189 4.946 4.740 0.028 0.000 0.250 73 N C -0.189 175.365 175.510 0.073 0.000 1.341 73 N CA -0.929 52.190 53.050 0.114 0.000 0.881 73 N CB 0.303 38.883 38.487 0.154 0.000 1.516 73 N HN 0.045 nan 8.380 nan 0.000 0.503 74 L N 0.399 121.639 121.223 0.030 0.000 2.627 74 L HA 0.406 4.763 4.340 0.028 0.000 0.233 74 L C 0.781 177.554 176.870 -0.163 0.000 1.144 74 L CA 0.513 55.162 54.840 -0.318 0.000 0.892 74 L CB -1.191 40.222 42.059 -1.077 0.000 1.039 74 L HN 0.994 nan 8.230 nan 0.000 0.442 75 G N -0.865 108.012 108.800 0.129 0.000 2.712 75 G HA2 -0.283 3.694 3.960 0.028 0.000 0.686 75 G HA3 -0.283 3.694 3.960 0.028 0.000 0.686 75 G C -0.070 175.048 174.900 0.363 0.000 1.181 75 G CA -0.264 44.964 45.100 0.212 0.000 0.762 75 G HN 0.019 nan 8.290 nan 0.000 0.641 76 F N 1.213 121.331 119.950 0.281 0.000 2.063 76 F HA -0.155 4.391 4.527 0.031 0.000 0.298 76 F C 2.299 178.306 175.800 0.344 0.000 1.109 76 F CA 2.806 61.027 58.000 0.369 0.000 1.212 76 F CB -0.006 39.145 39.000 0.252 0.000 0.973 76 F HN 0.531 nan 8.300 nan 0.000 0.480 77 D N -0.967 119.584 120.400 0.252 0.000 2.149 77 D HA -0.261 4.396 4.640 0.028 0.000 0.198 77 D C 1.987 178.301 176.300 0.023 0.000 0.990 77 D CA 1.669 55.724 54.000 0.092 0.000 0.839 77 D CB -0.805 40.092 40.800 0.162 0.000 0.948 77 D HN 0.499 nan 8.370 nan 0.000 0.460 78 Y N 0.451 120.676 120.300 -0.126 0.000 2.114 78 Y HA -0.318 4.250 4.550 0.031 0.000 0.284 78 Y C 2.061 177.796 175.900 -0.275 0.000 1.143 78 Y CA 1.647 59.591 58.100 -0.259 0.000 1.135 78 Y CB -0.544 37.638 38.460 -0.464 0.000 0.980 78 Y HN -0.052 nan 8.280 nan 0.000 0.499 79 Y N -0.764 119.593 120.300 0.095 0.000 2.242 79 Y HA -0.187 4.378 4.550 0.026 0.000 0.291 79 Y C 2.292 178.278 175.900 0.143 0.000 1.137 79 Y CA 1.274 59.373 58.100 -0.001 0.000 1.181 79 Y CB -0.980 37.327 38.460 -0.254 0.000 0.989 79 Y HN 0.252 nan 8.280 nan 0.000 0.527 80 L N 0.339 121.647 121.223 0.142 0.000 2.046 80 L HA -0.199 4.158 4.340 0.028 0.000 0.208 80 L C 1.685 178.524 176.870 -0.051 0.000 1.077 80 L CA 1.933 56.710 54.840 -0.105 0.000 0.747 80 L CB -0.763 40.973 42.059 -0.538 0.000 0.896 80 L HN 0.076 nan 8.230 nan 0.000 0.432 81 D N -1.598 118.767 120.400 -0.059 0.000 2.144 81 D HA -0.256 4.402 4.640 0.028 0.000 0.199 81 D C 1.963 178.245 176.300 -0.030 0.000 0.984 81 D CA 1.636 55.606 54.000 -0.049 0.000 0.834 81 D CB -0.306 40.455 40.800 -0.065 0.000 0.955 81 D HN 0.512 nan 8.370 nan 0.000 0.465 82 Y N 1.916 122.121 120.300 -0.158 0.000 2.089 82 Y HA -0.247 4.319 4.550 0.027 0.000 0.282 82 Y C 2.282 178.195 175.900 0.021 0.000 1.139 82 Y CA 1.969 60.000 58.100 -0.115 0.000 1.123 82 Y CB -0.558 37.797 38.460 -0.176 0.000 0.980 82 Y HN -0.071 nan 8.280 nan 0.000 0.493 83 V N -0.768 119.170 119.914 0.040 0.000 2.407 83 V HA -0.258 3.880 4.120 0.028 0.000 0.248 83 V C 2.187 178.299 176.094 0.030 0.000 1.055 83 V CA 2.064 64.382 62.300 0.031 0.000 1.049 83 V CB -1.180 30.802 31.823 0.266 0.000 0.662 83 V HN 0.506 nan 8.190 nan 0.000 0.455 84 L N -0.523 120.715 121.223 0.024 0.000 2.093 84 L HA -0.084 4.273 4.340 0.028 0.000 0.208 84 L C 2.897 179.753 176.870 -0.023 0.000 1.085 84 L CA 1.871 56.732 54.840 0.036 0.000 0.755 84 L CB -0.522 41.549 42.059 0.020 0.000 0.904 84 L HN 0.304 nan 8.230 nan 0.000 0.435 85 K N -0.333 120.020 120.400 -0.078 0.000 2.062 85 K HA -0.130 4.207 4.320 0.028 0.000 0.205 85 K C 1.948 178.477 176.600 -0.119 0.000 1.051 85 K CA 0.968 57.202 56.287 -0.088 0.000 0.941 85 K CB -0.194 32.251 32.500 -0.092 0.000 0.719 85 K HN 0.238 nan 8.250 nan 0.000 0.440 86 N N 1.664 120.229 118.700 -0.225 0.000 2.223 86 N HA -0.225 4.532 4.740 0.028 0.000 0.185 86 N C 1.810 177.266 175.510 -0.090 0.000 1.016 86 N CA 1.287 54.206 53.050 -0.219 0.000 0.863 86 N CB 0.154 38.370 38.487 -0.451 0.000 0.983 86 N HN 0.279 nan 8.380 nan 0.000 0.429 87 Q N 0.638 120.405 119.800 -0.055 0.000 2.084 87 Q HA -0.109 4.248 4.340 0.028 0.000 0.202 87 Q C 1.633 177.617 176.000 -0.027 0.000 0.978 87 Q CA 1.402 57.194 55.803 -0.018 0.000 0.844 87 Q CB 0.097 28.846 28.738 0.018 0.000 0.898 87 Q HN 0.334 nan 8.270 nan 0.000 0.426 88 K N -0.060 120.323 120.400 -0.028 0.000 2.283 88 K HA -0.119 4.218 4.320 0.028 0.000 0.202 88 K C 1.691 178.277 176.600 -0.023 0.000 1.048 88 K CA 0.962 57.234 56.287 -0.024 0.000 0.948 88 K CB 0.157 32.644 32.500 -0.022 0.000 0.742 88 K HN 0.219 nan 8.250 nan 0.000 0.458 89 E N 0.721 120.907 120.200 -0.025 0.000 2.285 89 E HA -0.077 4.290 4.350 0.028 0.000 0.194 89 E C 0.172 176.767 176.600 -0.010 0.000 0.997 89 E CA 0.277 56.668 56.400 -0.016 0.000 0.845 89 E CB -0.287 29.404 29.700 -0.015 0.000 0.782 89 E HN 0.214 nan 8.360 nan 0.000 0.491 90 N N 0.122 118.814 118.700 -0.012 0.000 2.721 90 N HA -0.211 4.546 4.740 0.028 0.000 0.249 90 N C -0.217 175.294 175.510 0.001 0.000 1.072 90 N CA 0.987 54.030 53.050 -0.011 0.000 0.710 90 N CB -1.411 37.066 38.487 -0.017 0.000 0.993 90 N HN 0.237 nan 8.380 nan 0.000 0.547 91 A N -0.041 122.787 122.820 0.014 0.000 3.003 91 A HA 0.327 4.664 4.320 0.028 0.000 0.301 91 A C 0.442 178.056 177.584 0.049 0.000 1.280 91 A CA -0.092 51.961 52.037 0.026 0.000 0.973 91 A CB 0.441 19.458 19.000 0.028 0.000 1.110 91 A HN 0.333 nan 8.150 nan 0.000 0.590 92 Q N 0.481 120.308 119.800 0.046 0.000 2.352 92 Q HA 0.207 4.564 4.340 0.028 0.000 0.270 92 Q C -1.668 174.355 176.000 0.039 0.000 1.006 92 Q CA -0.476 55.372 55.803 0.075 0.000 0.880 92 Q CB 1.335 30.149 28.738 0.126 0.000 1.392 92 Q HN 0.434 nan 8.270 nan 0.000 0.401 93 E N 1.835 122.063 120.200 0.045 0.000 2.001 93 E HA 0.485 4.853 4.350 0.028 0.000 0.279 93 E C -0.185 176.398 176.600 -0.029 0.000 1.045 93 E CA 0.079 56.476 56.400 -0.006 0.000 0.833 93 E CB 1.085 30.789 29.700 0.007 0.000 1.077 93 E HN 0.860 nan 8.360 nan 0.000 0.397 94 G N 4.499 113.220 108.800 -0.132 0.000 2.742 94 G HA2 -0.117 3.860 3.960 0.028 0.000 0.686 94 G HA3 -0.117 3.860 3.960 0.028 0.000 0.686 94 G C -2.931 171.969 174.900 0.000 0.000 1.220 94 G CA -1.182 43.763 45.100 -0.259 0.000 0.783 94 G HN 0.284 nan 8.290 nan 0.000 0.646 95 P HA 0.463 nan 4.420 nan 0.000 0.272 95 P C 0.345 177.729 177.300 0.141 0.000 1.230 95 P CA -0.260 62.852 63.100 0.021 0.000 0.788 95 P CB 0.930 32.572 31.700 -0.097 0.000 0.949 96 I N 1.123 121.742 120.570 0.082 0.000 2.532 96 I HA 0.200 4.387 4.170 0.028 0.000 0.292 96 I C 0.503 176.816 176.117 0.328 0.000 1.014 96 I CA -0.438 60.921 61.300 0.098 0.000 1.340 96 I CB 0.111 38.169 38.000 0.098 0.000 1.422 96 I HN 0.154 nan 8.210 nan 0.000 0.528 97 F N 4.471 124.500 119.950 0.131 0.000 2.421 97 F HA 0.389 4.924 4.527 0.013 0.000 0.337 97 F C -0.267 175.714 175.800 0.303 0.000 1.105 97 F CA -0.520 57.645 58.000 0.277 0.000 1.049 97 F CB 1.118 40.218 39.000 0.166 0.000 1.139 97 F HN 0.155 nan 8.300 nan 0.000 0.479 98 F N 2.614 122.775 119.950 0.353 0.000 2.445 98 F HA 0.446 4.987 4.527 0.024 0.000 0.348 98 F C -0.110 175.771 175.800 0.134 0.000 1.125 98 F CA -0.583 57.498 58.000 0.135 0.000 0.983 98 F CB 1.134 40.059 39.000 -0.125 0.000 1.198 98 F HN 0.313 nan 8.300 nan 0.000 0.436 99 S N 7.204 122.911 115.700 0.012 0.000 2.525 99 S HA 0.762 5.249 4.470 0.028 0.000 0.278 99 S C -0.506 174.129 174.600 0.058 0.000 1.234 99 S CA -0.586 57.656 58.200 0.071 0.000 1.058 99 S CB 0.289 63.483 63.200 -0.010 0.000 0.983 99 S HN 0.605 nan 8.310 nan 0.000 0.495 100 I N 1.504 122.165 120.570 0.152 0.000 2.608 100 I HA 0.886 5.073 4.170 0.028 0.000 0.295 100 I C -0.506 175.649 176.117 0.063 0.000 1.049 100 I CA -1.160 60.236 61.300 0.160 0.000 1.063 100 I CB 2.110 40.248 38.000 0.231 0.000 1.248 100 I HN 0.623 nan 8.210 nan 0.000 0.424 101 A N 4.406 127.255 122.820 0.049 0.000 3.370 101 A HA 0.687 5.024 4.320 0.028 0.000 0.295 101 A C 0.296 177.890 177.584 0.017 0.000 1.030 101 A CA -0.289 51.758 52.037 0.017 0.000 0.883 101 A CB -0.044 18.961 19.000 0.008 0.000 1.191 101 A HN 1.064 nan 8.150 nan 0.000 0.507 102 G N 0.504 109.308 108.800 0.007 0.000 2.559 102 G HA2 0.357 4.334 3.960 0.028 0.000 0.235 102 G HA3 0.357 4.334 3.960 0.028 0.000 0.235 102 G C 0.801 175.697 174.900 -0.006 0.000 1.266 102 G CA -0.350 44.748 45.100 -0.003 0.000 0.847 102 G HN 0.454 nan 8.290 nan 0.000 0.583 103 M N 0.801 120.400 119.600 -0.003 0.000 2.618 103 M HA 0.109 4.606 4.480 0.028 0.000 0.240 103 M C 0.887 177.181 176.300 -0.009 0.000 1.123 103 M CA 0.487 55.785 55.300 -0.003 0.000 1.060 103 M CB -1.432 31.169 32.600 0.002 0.000 1.535 103 M HN 0.667 nan 8.290 nan 0.000 0.507 104 S N -2.463 113.228 115.700 -0.016 0.000 2.578 104 S HA 0.671 5.158 4.470 0.028 0.000 0.272 104 S C 0.466 175.051 174.600 -0.025 0.000 1.145 104 S CA -0.396 57.794 58.200 -0.018 0.000 0.835 104 S CB 1.257 64.447 63.200 -0.017 0.000 1.104 104 S HN 0.099 nan 8.310 nan 0.000 0.458 105 A N 1.700 124.506 122.820 -0.023 0.000 1.883 105 A HA 0.182 4.519 4.320 0.028 0.000 0.217 105 A C 2.379 179.944 177.584 -0.031 0.000 1.186 105 A CA 2.451 54.472 52.037 -0.027 0.000 0.624 105 A CB -1.701 17.289 19.000 -0.017 0.000 0.822 105 A HN 1.818 nan 8.150 nan 0.000 0.444 106 A N -0.743 122.060 122.820 -0.029 0.000 1.948 106 A HA -0.236 4.101 4.320 0.028 0.000 0.220 106 A C 2.031 179.582 177.584 -0.055 0.000 1.177 106 A CA 1.930 53.944 52.037 -0.038 0.000 0.636 106 A CB -0.524 18.456 19.000 -0.033 0.000 0.815 106 A HN 0.683 nan 8.150 nan 0.000 0.449 107 E N -0.485 119.684 120.200 -0.051 0.000 2.107 107 E HA -0.161 4.206 4.350 0.028 0.000 0.191 107 E C 1.699 178.246 176.600 -0.089 0.000 0.982 107 E CA 0.886 57.245 56.400 -0.067 0.000 0.809 107 E CB -0.083 29.590 29.700 -0.043 0.000 0.756 107 E HN 0.580 nan 8.360 nan 0.000 0.459 108 N N 0.765 119.423 118.700 -0.070 0.000 2.142 108 N HA -0.127 4.630 4.740 0.028 0.000 0.186 108 N C 1.838 177.299 175.510 -0.083 0.000 1.023 108 N CA 0.765 53.766 53.050 -0.081 0.000 0.852 108 N CB -0.085 38.355 38.487 -0.077 0.000 0.998 108 N HN 0.209 nan 8.380 nan 0.000 0.424 109 I N 1.461 122.002 120.570 -0.047 0.000 2.226 109 I HA -0.159 4.028 4.170 0.028 0.000 0.245 109 I C 2.332 178.408 176.117 -0.068 0.000 1.100 109 I CA 0.609 61.918 61.300 0.016 0.000 1.374 109 I CB -1.427 36.579 38.000 0.011 0.000 1.057 109 I HN -0.004 nan 8.210 nan 0.000 0.413 110 A N 0.596 123.340 122.820 -0.127 0.000 1.877 110 A HA -0.204 4.133 4.320 0.028 0.000 0.216 110 A C 2.397 179.823 177.584 -0.263 0.000 1.186 110 A CA 1.616 53.545 52.037 -0.181 0.000 0.620 110 A CB -0.522 18.378 19.000 -0.167 0.000 0.822 110 A HN 0.339 nan 8.150 nan 0.000 0.443 111 M N -0.802 118.595 119.600 -0.339 0.000 2.175 111 M HA -0.055 4.442 4.480 0.028 0.000 0.264 111 M C 2.099 178.249 176.300 -0.249 0.000 1.063 111 M CA 1.199 56.135 55.300 -0.606 0.000 1.119 111 M CB -0.446 31.832 32.600 -0.537 0.000 1.377 111 M HN 0.364 nan 8.290 nan 0.000 0.415 112 L N -0.113 121.058 121.223 -0.087 0.000 2.083 112 L HA -0.214 4.144 4.340 0.028 0.000 0.209 112 L C 2.398 179.487 176.870 0.364 0.000 1.083 112 L CA 1.280 56.154 54.840 0.056 0.000 0.752 112 L CB -0.509 41.498 42.059 -0.086 0.000 0.899 112 L HN 0.270 nan 8.230 nan 0.000 0.433 113 K N 0.095 120.590 120.400 0.158 0.000 2.097 113 K HA -0.161 4.176 4.320 0.028 0.000 0.205 113 K C 2.131 178.771 176.600 0.067 0.000 1.050 113 K CA 1.197 57.499 56.287 0.025 0.000 0.938 113 K CB -0.012 32.321 32.500 -0.278 0.000 0.718 113 K HN 0.247 nan 8.250 nan 0.000 0.442 114 K N 0.732 121.145 120.400 0.021 0.000 2.057 114 K HA -0.071 4.266 4.320 0.028 0.000 0.206 114 K C 2.085 178.805 176.600 0.200 0.000 1.050 114 K CA 1.149 57.492 56.287 0.092 0.000 0.935 114 K CB -0.094 32.449 32.500 0.071 0.000 0.715 114 K HN 0.090 nan 8.250 nan 0.000 0.439 115 I N 0.955 121.681 120.570 0.260 0.000 2.179 115 I HA -0.299 3.888 4.170 0.028 0.000 0.242 115 I C 2.692 178.958 176.117 0.249 0.000 1.088 115 I CA 1.132 62.582 61.300 0.250 0.000 1.357 115 I CB -0.204 37.977 38.000 0.302 0.000 1.051 115 I HN 0.177 nan 8.210 nan 0.000 0.409 116 Q N 1.484 121.463 119.800 0.297 0.000 2.096 116 Q HA -0.252 4.105 4.340 0.028 0.000 0.204 116 Q C 1.894 177.932 176.000 0.065 0.000 0.982 116 Q CA 1.915 57.782 55.803 0.106 0.000 0.850 116 Q CB -0.149 28.727 28.738 0.230 0.000 0.901 116 Q HN 0.493 nan 8.270 nan 0.000 0.422 117 E N 0.093 120.346 120.200 0.087 0.000 2.208 117 E HA -0.032 4.335 4.350 0.028 0.000 0.193 117 E C 0.746 177.378 176.600 0.052 0.000 0.988 117 E CA 0.524 56.955 56.400 0.051 0.000 0.828 117 E CB -0.021 29.703 29.700 0.039 0.000 0.763 117 E HN 0.429 nan 8.360 nan 0.000 0.478 118 S N 0.684 116.431 115.700 0.079 0.000 2.626 118 S HA 0.023 4.510 4.470 0.028 0.000 0.257 118 S C 0.588 175.231 174.600 0.071 0.000 1.288 118 S CA -0.566 57.680 58.200 0.076 0.000 0.980 118 S CB 0.714 63.967 63.200 0.088 0.000 0.975 118 S HN -0.078 nan 8.310 nan 0.000 0.577 119 D N -0.265 120.176 120.400 0.069 0.000 2.325 119 D HA 0.161 4.818 4.640 0.028 0.000 0.225 119 D C -0.127 176.219 176.300 0.077 0.000 1.096 119 D CA -0.023 54.005 54.000 0.046 0.000 0.844 119 D CB -0.450 40.365 40.800 0.025 0.000 0.925 119 D HN 0.488 nan 8.370 nan 0.000 0.513 120 F N 2.661 122.583 119.950 -0.046 0.000 2.593 120 F HA -0.075 4.468 4.527 0.027 0.000 0.393 120 F C 1.465 177.234 175.800 -0.052 0.000 1.037 120 F CA -0.301 57.669 58.000 -0.050 0.000 1.195 120 F CB 0.621 39.579 39.000 -0.070 0.000 1.034 120 F HN -0.200 nan 8.300 nan 0.000 0.552 121 S N 3.179 118.529 115.700 -0.582 0.000 2.554 121 S HA 0.384 4.871 4.470 0.028 0.000 0.226 121 S C 0.891 175.025 174.600 -0.777 0.000 0.980 121 S CA -0.051 57.828 58.200 -0.535 0.000 0.939 121 S CB -0.355 62.675 63.200 -0.283 0.000 0.832 121 S HN 0.777 nan 8.310 nan 0.000 0.486 122 G N 1.425 109.241 108.800 -1.640 0.000 2.509 122 G HA2 0.641 4.618 3.960 0.028 0.000 0.269 122 G HA3 0.641 4.618 3.960 0.028 0.000 0.269 122 G C -0.429 174.078 174.900 -0.656 0.000 1.416 122 G CA -1.007 43.429 45.100 -1.107 0.000 1.052 122 G HN 0.411 nan 8.290 nan 0.000 0.542 123 I N -0.199 120.246 120.570 -0.209 0.000 2.412 123 I HA 0.325 4.512 4.170 0.028 0.000 0.296 123 I C -0.163 176.164 176.117 0.349 0.000 0.987 123 I CA -0.389 60.881 61.300 -0.050 0.000 1.180 123 I CB 2.253 39.935 38.000 -0.530 0.000 1.340 123 I HN 0.209 nan 8.210 nan 0.000 0.455 124 T N 4.503 119.302 114.554 0.409 0.000 2.855 124 T HA 0.311 4.678 4.350 0.028 0.000 0.281 124 T C -0.576 174.299 174.700 0.292 0.000 1.007 124 T CA -0.587 61.764 62.100 0.419 0.000 1.009 124 T CB 1.538 70.621 68.868 0.359 0.000 0.983 124 T HN 0.551 nan 8.240 nan 0.000 0.455 125 E N 2.467 122.847 120.200 0.300 0.000 2.185 125 E HA 0.428 4.795 4.350 0.028 0.000 0.261 125 E C -1.350 175.302 176.600 0.086 0.000 0.879 125 E CA -0.836 55.686 56.400 0.204 0.000 0.756 125 E CB 0.879 30.802 29.700 0.372 0.000 1.152 125 E HN 0.323 nan 8.360 nan 0.000 0.416 126 L N 5.448 126.651 121.223 -0.034 0.000 2.260 126 L HA 0.347 4.704 4.340 0.028 0.000 0.289 126 L C -0.675 176.175 176.870 -0.032 0.000 1.057 126 L CA -0.312 54.489 54.840 -0.065 0.000 0.811 126 L CB 0.752 42.711 42.059 -0.167 0.000 1.184 126 L HN 0.443 nan 8.230 nan 0.000 0.429 127 N N 5.470 124.165 118.700 -0.008 0.000 2.402 127 N HA 0.146 4.904 4.740 0.028 0.000 0.252 127 N C -0.208 175.287 175.510 -0.025 0.000 1.118 127 N CA 0.056 53.103 53.050 -0.004 0.000 0.945 127 N CB 0.355 38.845 38.487 0.006 0.000 1.147 127 N HN 0.759 nan 8.380 nan 0.000 0.495 128 L N 2.100 123.304 121.223 -0.032 0.000 2.928 128 L HA 0.201 4.558 4.340 0.028 0.000 0.246 128 L C 0.620 177.443 176.870 -0.079 0.000 1.239 128 L CA -0.105 54.709 54.840 -0.044 0.000 1.035 128 L CB -0.049 41.995 42.059 -0.025 0.000 1.360 128 L HN 0.519 nan 8.230 nan 0.000 0.529 129 S N -3.076 112.577 115.700 -0.079 0.000 3.067 129 S HA 0.052 4.539 4.470 0.028 0.000 0.253 129 S C 0.106 174.656 174.600 -0.082 0.000 0.942 129 S CA -0.515 57.607 58.200 -0.130 0.000 1.197 129 S CB -0.418 62.693 63.200 -0.149 0.000 1.143 129 S HN 0.247 nan 8.310 nan 0.000 0.638 130 C N 5.762 125.036 119.300 -0.044 0.000 2.662 130 C HA 0.376 4.853 4.460 0.028 0.000 0.402 130 C C -1.011 173.973 174.990 -0.010 0.000 1.397 130 C CA -0.977 58.032 59.018 -0.015 0.000 1.575 130 C CB 0.258 27.995 27.740 -0.004 0.000 2.406 130 C HN 0.503 nan 8.230 nan 0.000 0.609 131 P HA 0.109 nan 4.420 nan 0.000 0.261 131 P C 0.080 177.405 177.300 0.041 0.000 1.352 131 P CA 0.641 63.758 63.100 0.030 0.000 0.891 131 P CB 0.064 31.794 31.700 0.050 0.000 1.383 132 N N -0.186 118.535 118.700 0.035 0.000 2.235 132 N HA 0.104 4.861 4.740 0.028 0.000 0.231 132 N C -0.272 175.256 175.510 0.030 0.000 1.177 132 N CA -0.045 53.029 53.050 0.040 0.000 0.874 132 N CB 1.415 39.930 38.487 0.047 0.000 1.097 132 N HN -0.013 nan 8.380 nan 0.000 0.518 133 V N 3.102 123.028 119.914 0.020 0.000 2.353 133 V HA 0.245 4.382 4.120 0.028 0.000 0.264 133 V C -2.105 173.995 176.094 0.009 0.000 1.049 133 V CA -1.636 60.672 62.300 0.014 0.000 0.896 133 V CB 0.880 32.708 31.823 0.008 0.000 1.025 133 V HN -0.094 nan 8.190 nan 0.000 0.475 134 P HA 0.082 nan 4.420 nan 0.000 0.256 134 P C 1.000 178.297 177.300 -0.005 0.000 1.173 134 P CA 1.457 64.557 63.100 0.000 0.000 0.768 134 P CB 0.214 31.916 31.700 0.003 0.000 0.758 135 G N 2.070 110.862 108.800 -0.013 0.000 2.147 135 G HA2 -0.203 3.774 3.960 0.028 0.000 0.244 135 G HA3 -0.203 3.774 3.960 0.028 0.000 0.244 135 G C -0.165 174.729 174.900 -0.009 0.000 1.005 135 G CA -0.366 44.726 45.100 -0.014 0.000 0.713 135 G HN 0.517 nan 8.290 nan 0.000 0.515 136 E N 0.346 120.543 120.200 -0.005 0.000 2.325 136 E HA 0.366 4.733 4.350 0.028 0.000 0.248 136 E C -2.628 173.972 176.600 0.001 0.000 0.912 136 E CA -1.708 54.690 56.400 -0.003 0.000 0.782 136 E CB 1.753 31.452 29.700 -0.003 0.000 1.264 136 E HN 0.164 nan 8.360 nan 0.000 0.417 137 P HA 0.058 nan 4.420 nan 0.000 0.271 137 P C -0.433 176.873 177.300 0.010 0.000 1.233 137 P CA -0.093 63.019 63.100 0.019 0.000 0.764 137 P CB 0.398 32.108 31.700 0.017 0.000 0.825 138 Q N 2.115 121.919 119.800 0.008 0.000 2.557 138 Q HA -0.115 4.242 4.340 0.028 0.000 0.316 138 Q C 1.197 177.147 176.000 -0.083 0.000 1.130 138 Q CA -0.124 55.627 55.803 -0.088 0.000 1.065 138 Q CB 0.084 28.674 28.738 -0.246 0.000 1.014 138 Q HN 0.439 nan 8.270 nan 0.000 0.397 139 L N 3.821 125.006 121.223 -0.064 0.000 2.043 139 L HA -0.243 4.114 4.340 0.028 0.000 0.212 139 L C 1.831 178.691 176.870 -0.018 0.000 1.075 139 L CA 2.505 57.326 54.840 -0.031 0.000 0.752 139 L CB -0.571 41.474 42.059 -0.024 0.000 0.891 139 L HN 0.762 nan 8.230 nan 0.000 0.432 140 A N -2.362 120.424 122.820 -0.056 0.000 2.248 140 A HA -0.143 4.194 4.320 0.028 0.000 0.210 140 A C 1.364 179.033 177.584 0.141 0.000 1.174 140 A CA 0.818 52.889 52.037 0.055 0.000 0.750 140 A CB -0.838 18.187 19.000 0.041 0.000 0.780 140 A HN 0.577 nan 8.150 nan 0.000 0.478 141 Y N -0.744 119.537 120.300 -0.031 0.000 2.457 141 Y HA 0.175 4.743 4.550 0.029 0.000 0.263 141 Y C 0.379 175.980 175.900 -0.498 0.000 1.164 141 Y CA -0.921 57.051 58.100 -0.212 0.000 1.274 141 Y CB 0.377 38.759 38.460 -0.131 0.000 1.097 141 Y HN 0.268 nan 8.280 nan 0.000 0.523 142 D N -0.118 120.183 120.400 -0.165 0.000 2.477 142 D HA 0.100 4.757 4.640 0.028 0.000 0.239 142 D C 0.540 176.794 176.300 -0.076 0.000 1.102 142 D CA -0.288 53.602 54.000 -0.184 0.000 0.901 142 D CB -0.003 40.767 40.800 -0.051 0.000 1.026 142 D HN -0.076 nan 8.370 nan 0.000 0.515 143 F N 1.690 121.680 119.950 0.066 0.000 2.126 143 F HA -0.117 4.426 4.527 0.028 0.000 0.299 143 F C 2.171 178.008 175.800 0.062 0.000 1.096 143 F CA 0.894 58.929 58.000 0.058 0.000 1.255 143 F CB -0.536 38.478 39.000 0.024 0.000 0.997 143 F HN 0.397 nan 8.300 nan 0.000 0.479 144 E N 0.175 120.501 120.200 0.210 0.000 2.051 144 E HA -0.165 4.202 4.350 0.028 0.000 0.192 144 E C 2.465 179.133 176.600 0.113 0.000 0.991 144 E CA 1.127 57.613 56.400 0.143 0.000 0.799 144 E CB -0.423 29.336 29.700 0.099 0.000 0.748 144 E HN 0.349 nan 8.360 nan 0.000 0.449 145 A N 0.866 123.735 122.820 0.082 0.000 1.933 145 A HA -0.160 4.177 4.320 0.028 0.000 0.218 145 A C 2.351 179.977 177.584 0.070 0.000 1.175 145 A CA 1.755 53.827 52.037 0.059 0.000 0.628 145 A CB -0.756 18.263 19.000 0.032 0.000 0.814 145 A HN 0.163 nan 8.150 nan 0.000 0.444 146 T N -0.596 114.019 114.554 0.103 0.000 2.737 146 T HA -0.140 4.227 4.350 0.028 0.000 0.265 146 T C 1.884 176.658 174.700 0.122 0.000 1.038 146 T CA 1.566 63.731 62.100 0.109 0.000 1.144 146 T CB -0.191 68.781 68.868 0.175 0.000 0.866 146 T HN 0.736 nan 8.240 nan 0.000 0.434 147 E N 0.982 121.291 120.200 0.181 0.000 2.110 147 E HA -0.174 4.194 4.350 0.028 0.000 0.193 147 E C 2.240 178.957 176.600 0.195 0.000 0.988 147 E CA 1.104 57.651 56.400 0.245 0.000 0.804 147 E CB -0.054 29.786 29.700 0.234 0.000 0.745 147 E HN 0.386 nan 8.360 nan 0.000 0.458 148 K N 0.267 120.744 120.400 0.128 0.000 2.057 148 K HA -0.189 4.148 4.320 0.028 0.000 0.207 148 K C 2.287 178.918 176.600 0.052 0.000 1.049 148 K CA 1.257 57.601 56.287 0.095 0.000 0.931 148 K CB -0.176 32.367 32.500 0.071 0.000 0.714 148 K HN 0.181 nan 8.250 nan 0.000 0.440 149 L N 1.589 122.822 121.223 0.017 0.000 2.017 149 L HA -0.121 4.236 4.340 0.028 0.000 0.208 149 L C 1.994 178.789 176.870 -0.125 0.000 1.073 149 L CA 1.525 56.341 54.840 -0.040 0.000 0.745 149 L CB -0.419 41.611 42.059 -0.049 0.000 0.894 149 L HN 0.222 nan 8.230 nan 0.000 0.432 150 L N -0.684 120.430 121.223 -0.182 0.000 2.083 150 L HA -0.232 4.125 4.340 0.028 0.000 0.209 150 L C 2.611 179.218 176.870 -0.438 0.000 1.083 150 L CA 1.396 55.967 54.840 -0.449 0.000 0.752 150 L CB -0.619 41.037 42.059 -0.672 0.000 0.899 150 L HN 0.290 nan 8.230 nan 0.000 0.433 151 K N -0.008 120.331 120.400 -0.102 0.000 2.057 151 K HA -0.249 4.088 4.320 0.028 0.000 0.207 151 K C 2.050 178.701 176.600 0.085 0.000 1.049 151 K CA 1.702 58.094 56.287 0.175 0.000 0.931 151 K CB -0.093 32.571 32.500 0.273 0.000 0.714 151 K HN 0.323 nan 8.250 nan 0.000 0.440 152 E N 0.805 121.021 120.200 0.026 0.000 2.072 152 E HA -0.155 4.212 4.350 0.028 0.000 0.191 152 E C 1.907 178.494 176.600 -0.023 0.000 0.985 152 E CA 0.915 57.351 56.400 0.060 0.000 0.801 152 E CB 0.154 29.901 29.700 0.077 0.000 0.750 152 E HN -0.006 nan 8.360 nan 0.000 0.452 153 V N 0.507 120.262 119.914 -0.264 0.000 2.287 153 V HA -0.242 3.895 4.120 0.028 0.000 0.248 153 V C 1.824 177.349 176.094 -0.949 0.000 1.053 153 V CA 1.755 63.621 62.300 -0.722 0.000 1.027 153 V CB -0.571 30.736 31.823 -0.860 0.000 0.646 153 V HN 0.319 nan 8.190 nan 0.000 0.447 154 F N 0.914 120.645 119.950 -0.364 0.000 2.816 154 F HA -0.015 4.528 4.527 0.027 0.000 0.302 154 F C 2.292 178.032 175.800 -0.100 0.000 1.178 154 F CA 1.082 58.954 58.000 -0.213 0.000 1.421 154 F CB -1.062 37.882 39.000 -0.093 0.000 1.114 154 F HN 0.294 nan 8.300 nan 0.000 0.573 155 T N -3.316 111.258 114.554 0.033 0.000 3.088 155 T HA -0.050 4.317 4.350 0.028 0.000 0.259 155 T C 1.186 176.010 174.700 0.207 0.000 1.122 155 T CA 0.868 63.059 62.100 0.151 0.000 1.095 155 T CB -0.582 68.406 68.868 0.199 0.000 0.930 155 T HN 0.383 nan 8.240 nan 0.000 0.508 156 F N -1.914 118.088 119.950 0.087 0.000 2.839 156 F HA 0.546 5.090 4.527 0.028 0.000 0.355 156 F C -0.065 175.786 175.800 0.085 0.000 0.904 156 F CA -1.777 56.265 58.000 0.070 0.000 1.098 156 F CB 0.175 39.205 39.000 0.050 0.000 0.982 156 F HN 0.011 nan 8.300 nan 0.000 0.600 157 F N 3.902 123.406 119.950 -0.744 0.000 2.438 157 F HA 0.393 4.935 4.527 0.026 0.000 0.360 157 F C 1.440 177.150 175.800 -0.149 0.000 1.118 157 F CA 0.232 57.973 58.000 -0.432 0.000 1.164 157 F CB 1.236 39.795 39.000 -0.735 0.000 1.131 157 F HN 0.233 nan 8.300 nan 0.000 0.527 158 T N 1.186 115.509 114.554 -0.385 0.000 3.023 158 T HA 0.261 4.628 4.350 0.028 0.000 0.253 158 T C 0.637 175.164 174.700 -0.288 0.000 1.038 158 T CA -0.242 61.736 62.100 -0.205 0.000 0.962 158 T CB -0.124 68.667 68.868 -0.129 0.000 1.018 158 T HN 0.372 nan 8.240 nan 0.000 0.521 159 K N 2.035 122.031 120.400 -0.673 0.000 2.107 159 K HA 0.413 4.750 4.320 0.028 0.000 0.251 159 K C -2.805 173.754 176.600 -0.069 0.000 1.012 159 K CA -2.258 53.769 56.287 -0.432 0.000 0.920 159 K CB 0.088 32.251 32.500 -0.562 0.000 1.033 159 K HN 0.015 nan 8.250 nan 0.000 0.478 160 P HA -0.048 nan 4.420 nan 0.000 0.260 160 P C -1.257 176.200 177.300 0.261 0.000 1.185 160 P CA 0.198 63.363 63.100 0.108 0.000 0.763 160 P CB 0.334 32.045 31.700 0.018 0.000 0.776 161 L N 4.034 125.395 121.223 0.230 0.000 2.436 161 L HA 0.816 5.173 4.340 0.028 0.000 0.268 161 L C -0.224 176.565 176.870 -0.134 0.000 0.974 161 L CA -0.179 54.732 54.840 0.118 0.000 0.826 161 L CB 2.011 44.126 42.059 0.094 0.000 1.291 161 L HN 0.476 nan 8.230 nan 0.000 0.406 162 G N 2.776 111.293 108.800 -0.471 0.000 2.569 162 G HA2 0.675 4.652 3.960 0.028 0.000 0.300 162 G HA3 0.675 4.652 3.960 0.028 0.000 0.300 162 G C -1.491 173.078 174.900 -0.550 0.000 1.269 162 G CA -0.358 44.051 45.100 -1.151 0.000 0.959 162 G HN 0.944 nan 8.290 nan 0.000 0.478 163 V N -1.594 118.098 119.914 -0.370 0.000 2.540 163 V HA 0.769 4.906 4.120 0.028 0.000 0.302 163 V C -0.537 175.548 176.094 -0.015 0.000 1.035 163 V CA -1.505 60.715 62.300 -0.133 0.000 0.873 163 V CB 1.554 33.330 31.823 -0.078 0.000 0.992 163 V HN 0.638 nan 8.190 nan 0.000 0.428 164 K N 4.723 125.142 120.400 0.031 0.000 2.262 164 K HA 0.650 4.987 4.320 0.028 0.000 0.282 164 K C -0.940 175.683 176.600 0.039 0.000 1.066 164 K CA -0.224 56.109 56.287 0.076 0.000 0.901 164 K CB 0.412 32.957 32.500 0.075 0.000 1.089 164 K HN 0.866 nan 8.250 nan 0.000 0.476 165 L N 6.718 127.978 121.223 0.061 0.000 2.334 165 L HA 0.632 4.989 4.340 0.028 0.000 0.272 165 L C -1.942 174.901 176.870 -0.046 0.000 1.020 165 L CA -2.409 52.456 54.840 0.042 0.000 0.812 165 L CB 1.824 43.991 42.059 0.179 0.000 1.264 165 L HN 0.635 nan 8.230 nan 0.000 0.439 166 P HA 0.265 nan 4.420 nan 0.000 0.278 166 P C -2.794 174.267 177.300 -0.397 0.000 1.266 166 P CA -1.976 60.922 63.100 -0.336 0.000 0.807 166 P CB 0.337 31.604 31.700 -0.721 0.000 1.094 167 P HA 0.195 nan 4.420 nan 0.000 0.279 167 P C -1.102 175.816 177.300 -0.636 0.000 1.239 167 P CA 0.230 63.131 63.100 -0.331 0.000 0.789 167 P CB 0.299 31.868 31.700 -0.217 0.000 0.933 168 Y N 0.869 120.931 120.300 -0.398 0.000 2.487 168 Y HA 0.408 4.975 4.550 0.028 0.000 0.337 168 Y C 0.828 176.258 175.900 -0.784 0.000 1.076 168 Y CA -0.409 57.401 58.100 -0.485 0.000 1.115 168 Y CB 1.255 39.203 38.460 -0.853 0.000 1.235 168 Y HN 0.231 nan 8.280 nan 0.000 0.468 169 F N -0.608 119.425 119.950 0.137 0.000 2.772 169 F HA 0.256 4.800 4.527 0.029 0.000 0.316 169 F C -0.205 175.631 175.800 0.060 0.000 1.114 169 F CA -0.353 57.724 58.000 0.128 0.000 1.191 169 F CB 0.853 39.907 39.000 0.092 0.000 1.065 169 F HN 0.326 nan 8.300 nan 0.000 0.534 170 D N 0.590 121.027 120.400 0.062 0.000 2.896 170 D HA 0.330 4.987 4.640 0.028 0.000 0.241 170 D C 0.931 177.213 176.300 -0.030 0.000 1.188 170 D CA -0.237 53.713 54.000 -0.083 0.000 0.879 170 D CB 2.042 42.564 40.800 -0.464 0.000 1.553 170 D HN 0.015 nan 8.370 nan 0.000 0.515 171 L N 2.322 123.606 121.223 0.101 0.000 2.079 171 L HA -0.162 4.195 4.340 0.028 0.000 0.210 171 L C 2.274 179.191 176.870 0.078 0.000 1.081 171 L CA 0.861 55.814 54.840 0.187 0.000 0.752 171 L CB -0.239 41.874 42.059 0.091 0.000 0.896 171 L HN 0.352 nan 8.230 nan 0.000 0.433 172 V N -0.769 119.130 119.914 -0.026 0.000 2.490 172 V HA -0.291 3.846 4.120 0.028 0.000 0.250 172 V C 2.237 178.329 176.094 -0.003 0.000 1.061 172 V CA 1.710 63.999 62.300 -0.019 0.000 1.064 172 V CB -0.854 30.959 31.823 -0.016 0.000 0.670 172 V HN 0.521 nan 8.190 nan 0.000 0.461 173 H N -1.599 117.385 119.070 -0.143 0.000 2.389 173 H HA -0.106 4.467 4.556 0.028 0.000 0.299 173 H C 2.249 177.242 175.328 -0.559 0.000 1.081 173 H CA 1.470 57.318 56.048 -0.333 0.000 1.345 173 H CB -0.062 29.609 29.762 -0.153 0.000 1.393 173 H HN 0.385 nan 8.280 nan 0.000 0.520 174 F N 1.282 121.099 119.950 -0.222 0.000 2.186 174 F HA -0.175 4.368 4.527 0.028 0.000 0.299 174 F C 2.112 177.761 175.800 -0.252 0.000 1.090 174 F CA 1.012 58.770 58.000 -0.403 0.000 1.307 174 F CB -0.213 38.526 39.000 -0.435 0.000 1.019 174 F HN 0.126 nan 8.300 nan 0.000 0.489 175 D N 0.287 120.686 120.400 -0.001 0.000 2.097 175 D HA -0.153 4.504 4.640 0.028 0.000 0.195 175 D C 2.527 178.771 176.300 -0.092 0.000 0.989 175 D CA 1.320 55.303 54.000 -0.029 0.000 0.827 175 D CB -0.458 40.325 40.800 -0.027 0.000 0.966 175 D HN 0.234 nan 8.370 nan 0.000 0.456 176 I N 0.416 120.861 120.570 -0.209 0.000 2.179 176 I HA -0.255 3.932 4.170 0.028 0.000 0.242 176 I C 2.441 178.361 176.117 -0.329 0.000 1.088 176 I CA 0.759 61.855 61.300 -0.340 0.000 1.357 176 I CB -0.163 37.440 38.000 -0.661 0.000 1.051 176 I HN -0.006 nan 8.210 nan 0.000 0.409 177 M N 0.628 120.006 119.600 -0.369 0.000 2.117 177 M HA -0.144 4.353 4.480 0.028 0.000 0.262 177 M C 2.494 178.855 176.300 0.103 0.000 1.065 177 M CA 2.081 57.309 55.300 -0.120 0.000 1.114 177 M CB -1.184 31.389 32.600 -0.045 0.000 1.361 177 M HN 0.288 nan 8.290 nan 0.000 0.408 178 A N -0.676 122.260 122.820 0.193 0.000 1.902 178 A HA -0.222 4.115 4.320 0.028 0.000 0.217 178 A C 2.110 179.730 177.584 0.061 0.000 1.181 178 A CA 2.027 54.190 52.037 0.210 0.000 0.623 178 A CB -0.818 18.308 19.000 0.211 0.000 0.818 178 A HN 0.625 nan 8.150 nan 0.000 0.443 179 E N -0.207 119.993 120.200 -0.001 0.000 2.077 179 E HA -0.177 4.190 4.350 0.028 0.000 0.193 179 E C 1.870 178.431 176.600 -0.065 0.000 0.989 179 E CA 1.324 57.697 56.400 -0.044 0.000 0.800 179 E CB -0.219 29.444 29.700 -0.061 0.000 0.746 179 E HN 0.681 nan 8.360 nan 0.000 0.452 180 I N 0.708 121.258 120.570 -0.033 0.000 2.163 180 I HA -0.287 3.900 4.170 0.028 0.000 0.240 180 I C 2.396 178.529 176.117 0.028 0.000 1.081 180 I CA 0.918 62.221 61.300 0.005 0.000 1.353 180 I CB -0.211 37.849 38.000 0.100 0.000 1.054 180 I HN 0.200 nan 8.210 nan 0.000 0.407 181 L N 0.393 121.677 121.223 0.101 0.000 2.093 181 L HA -0.183 4.174 4.340 0.028 0.000 0.208 181 L C 2.053 178.942 176.870 0.031 0.000 1.085 181 L CA 1.010 55.946 54.840 0.161 0.000 0.755 181 L CB -0.782 41.331 42.059 0.090 0.000 0.904 181 L HN 0.308 nan 8.230 nan 0.000 0.435 182 N N 0.573 119.244 118.700 -0.047 0.000 2.519 182 N HA -0.190 4.568 4.740 0.028 0.000 0.186 182 N C 1.747 177.136 175.510 -0.201 0.000 1.062 182 N CA 0.933 53.928 53.050 -0.093 0.000 0.910 182 N CB -0.102 38.344 38.487 -0.067 0.000 0.958 182 N HN 0.618 nan 8.380 nan 0.000 0.445 183 Q N -0.980 118.590 119.800 -0.383 0.000 2.425 183 Q HA 0.060 4.417 4.340 0.028 0.000 0.204 183 Q C -0.473 175.129 176.000 -0.665 0.000 0.933 183 Q CA 0.329 55.806 55.803 -0.543 0.000 0.939 183 Q CB 0.079 28.405 28.738 -0.688 0.000 1.044 183 Q HN 0.035 nan 8.270 nan 0.000 0.513 184 F N 1.846 121.645 119.950 -0.252 0.000 2.523 184 F HA 0.418 4.962 4.527 0.028 0.000 0.329 184 F C -2.042 173.421 175.800 -0.560 0.000 1.061 184 F CA -3.224 54.450 58.000 -0.543 0.000 0.967 184 F CB 1.128 39.696 39.000 -0.721 0.000 1.218 184 F HN -0.133 nan 8.300 nan 0.000 0.480 185 P HA 0.148 nan 4.420 nan 0.000 0.220 185 P C -0.437 176.732 177.300 -0.219 0.000 1.778 185 P CA 0.319 63.235 63.100 -0.306 0.000 0.912 185 P CB -0.112 31.459 31.700 -0.215 0.000 1.861 186 L N 0.219 121.342 121.223 -0.167 0.000 2.426 186 L HA 0.084 4.441 4.340 0.028 0.000 0.271 186 L C 1.916 178.810 176.870 0.040 0.000 1.169 186 L CA 0.230 55.099 54.840 0.048 0.000 0.836 186 L CB 0.320 42.421 42.059 0.071 0.000 1.112 186 L HN 0.014 nan 8.230 nan 0.000 0.465 187 T N 1.250 115.842 114.554 0.063 0.000 2.937 187 T HA 0.027 4.394 4.350 0.028 0.000 0.260 187 T C -0.514 174.276 174.700 0.150 0.000 1.051 187 T CA 1.023 63.159 62.100 0.060 0.000 1.141 187 T CB 0.027 68.956 68.868 0.100 0.000 0.879 187 T HN 0.614 nan 8.240 nan 0.000 0.459 188 Y N -2.043 118.304 120.300 0.079 0.000 2.713 188 Y HA 0.658 5.228 4.550 0.032 0.000 0.335 188 Y C -1.974 174.008 175.900 0.138 0.000 1.222 188 Y CA -1.749 56.438 58.100 0.145 0.000 1.061 188 Y CB 0.881 39.546 38.460 0.341 0.000 1.314 188 Y HN -0.284 nan 8.280 nan 0.000 0.453 189 V N 2.533 122.673 119.914 0.377 0.000 2.604 189 V HA 0.443 4.580 4.120 0.028 0.000 0.305 189 V C -1.129 175.195 176.094 0.383 0.000 1.043 189 V CA -0.766 61.642 62.300 0.179 0.000 0.888 189 V CB 1.760 33.528 31.823 -0.092 0.000 0.995 189 V HN 0.763 nan 8.190 nan 0.000 0.429 190 N N 2.736 121.633 118.700 0.327 0.000 2.476 190 N HA 0.388 5.145 4.740 0.028 0.000 0.257 190 N C -1.013 174.615 175.510 0.197 0.000 0.970 190 N CA -0.084 53.142 53.050 0.293 0.000 0.938 190 N CB 1.676 40.370 38.487 0.347 0.000 1.144 190 N HN 0.602 nan 8.380 nan 0.000 0.500 191 S N 1.836 117.663 115.700 0.210 0.000 2.478 191 S HA 0.647 5.134 4.470 0.028 0.000 0.312 191 S C -0.231 174.492 174.600 0.204 0.000 1.094 191 S CA -0.671 57.673 58.200 0.241 0.000 1.081 191 S CB 1.184 64.614 63.200 0.384 0.000 1.007 191 S HN 0.445 nan 8.310 nan 0.000 0.475 192 V N 1.215 121.230 119.914 0.168 0.000 3.102 192 V HA 0.692 4.829 4.120 0.028 0.000 0.312 192 V C -0.208 175.942 176.094 0.092 0.000 1.135 192 V CA -1.108 61.272 62.300 0.132 0.000 1.022 192 V CB 1.855 33.751 31.823 0.120 0.000 1.056 192 V HN 0.688 nan 8.190 nan 0.000 0.436 193 N N 0.673 119.408 118.700 0.058 0.000 2.364 193 N HA 0.320 5.077 4.740 0.028 0.000 0.264 193 N C 0.311 175.860 175.510 0.064 0.000 1.263 193 N CA -0.013 53.065 53.050 0.046 0.000 0.959 193 N CB 1.403 39.895 38.487 0.008 0.000 1.204 193 N HN 0.930 nan 8.380 nan 0.000 0.550 194 S N 0.282 116.022 115.700 0.066 0.000 2.566 194 S HA 0.102 4.589 4.470 0.028 0.000 0.280 194 S C 0.664 175.329 174.600 0.109 0.000 1.343 194 S CA -0.258 57.993 58.200 0.085 0.000 1.036 194 S CB 0.155 63.398 63.200 0.071 0.000 0.866 194 S HN 0.350 nan 8.310 nan 0.000 0.526 195 I N 2.464 123.115 120.570 0.134 0.000 2.505 195 I HA 0.105 4.292 4.170 0.028 0.000 0.287 195 I C 1.311 177.507 176.117 0.132 0.000 1.104 195 I CA -0.134 61.279 61.300 0.189 0.000 1.387 195 I CB -0.130 37.983 38.000 0.187 0.000 1.404 195 I HN 0.698 nan 8.210 nan 0.000 0.528 196 G N 5.081 113.979 108.800 0.165 0.000 2.491 196 G HA2 0.008 3.985 3.960 0.028 0.000 0.242 196 G HA3 0.008 3.985 3.960 0.028 0.000 0.242 196 G C 0.430 175.403 174.900 0.122 0.000 1.266 196 G CA -0.319 44.862 45.100 0.136 0.000 0.844 196 G HN 0.850 nan 8.290 nan 0.000 0.571 197 N N -0.375 118.404 118.700 0.132 0.000 2.705 197 N HA -0.148 4.609 4.740 0.028 0.000 0.255 197 N C 0.780 176.390 175.510 0.166 0.000 1.008 197 N CA 1.122 54.299 53.050 0.212 0.000 0.742 197 N CB -0.871 37.761 38.487 0.242 0.000 0.906 197 N HN 0.906 nan 8.380 nan 0.000 0.541 198 G N -0.489 108.325 108.800 0.023 0.000 2.522 198 G HA2 0.657 4.634 3.960 0.028 0.000 0.304 198 G HA3 0.657 4.634 3.960 0.028 0.000 0.304 198 G C -0.370 174.384 174.900 -0.243 0.000 1.210 198 G CA -0.450 44.585 45.100 -0.107 0.000 0.960 198 G HN 0.224 nan 8.290 nan 0.000 0.497 199 L N -0.756 120.282 121.223 -0.309 0.000 2.431 199 L HA 0.792 5.149 4.340 0.028 0.000 0.266 199 L C -1.750 175.014 176.870 -0.177 0.000 0.978 199 L CA -0.995 53.616 54.840 -0.382 0.000 0.822 199 L CB 2.045 43.716 42.059 -0.646 0.000 1.310 199 L HN 0.448 nan 8.230 nan 0.000 0.409 200 F N 5.026 124.833 119.950 -0.239 0.000 2.540 200 F HA 0.760 5.305 4.527 0.029 0.000 0.317 200 F C -1.033 174.690 175.800 -0.129 0.000 1.104 200 F CA -0.556 57.348 58.000 -0.160 0.000 0.913 200 F CB 1.438 40.363 39.000 -0.126 0.000 1.170 200 F HN 0.336 nan 8.300 nan 0.000 0.450 201 I N 4.263 124.398 120.570 -0.724 0.000 2.569 201 I HA 0.257 4.444 4.170 0.028 0.000 0.296 201 I C -1.180 174.688 176.117 -0.414 0.000 1.028 201 I CA -0.911 60.143 61.300 -0.409 0.000 1.082 201 I CB 1.899 39.707 38.000 -0.320 0.000 1.264 201 I HN 0.438 nan 8.210 nan 0.000 0.429 202 D N 8.041 128.364 120.400 -0.128 0.000 2.428 202 D HA 0.202 4.859 4.640 0.028 0.000 0.221 202 D C -1.622 174.635 176.300 -0.072 0.000 1.123 202 D CA -2.293 51.683 54.000 -0.040 0.000 0.869 202 D CB 1.569 42.391 40.800 0.036 0.000 1.032 202 D HN 0.211 nan 8.370 nan 0.000 0.506 203 P HA -0.149 nan 4.420 nan 0.000 0.218 203 P C 0.894 178.170 177.300 -0.040 0.000 1.148 203 P CA 0.855 63.910 63.100 -0.075 0.000 0.822 203 P CB 0.712 32.364 31.700 -0.079 0.000 0.784 204 E N 0.617 120.804 120.200 -0.023 0.000 2.028 204 E HA -0.092 4.275 4.350 0.028 0.000 0.191 204 E C 2.166 178.760 176.600 -0.009 0.000 0.988 204 E CA 1.547 57.941 56.400 -0.011 0.000 0.799 204 E CB -0.969 28.732 29.700 0.001 0.000 0.755 204 E HN 0.252 nan 8.360 nan 0.000 0.447 205 A N 0.434 123.250 122.820 -0.006 0.000 2.208 205 A HA -0.045 4.292 4.320 0.028 0.000 0.209 205 A C 0.417 177.995 177.584 -0.011 0.000 1.161 205 A CA 0.415 52.450 52.037 -0.003 0.000 0.782 205 A CB -0.301 18.703 19.000 0.006 0.000 0.816 205 A HN 0.293 nan 8.150 nan 0.000 0.477 206 E N -0.319 119.867 120.200 -0.024 0.000 2.360 206 E HA -0.173 4.195 4.350 0.028 0.000 0.238 206 E C -0.041 176.543 176.600 -0.028 0.000 1.186 206 E CA 0.642 57.023 56.400 -0.032 0.000 0.719 206 E CB -1.772 27.914 29.700 -0.024 0.000 1.236 206 E HN 0.493 nan 8.360 nan 0.000 0.386 207 S N -0.749 114.935 115.700 -0.027 0.000 2.618 207 S HA 0.651 5.138 4.470 0.028 0.000 0.277 207 S C -0.001 174.588 174.600 -0.018 0.000 1.138 207 S CA -0.400 57.791 58.200 -0.015 0.000 0.844 207 S CB 1.798 64.999 63.200 0.002 0.000 1.127 207 S HN 0.486 nan 8.310 nan 0.000 0.474 208 V N 1.644 121.553 119.914 -0.007 0.000 3.441 208 V HA 0.559 4.696 4.120 0.028 0.000 0.300 208 V C 1.291 177.408 176.094 0.038 0.000 1.091 208 V CA 0.439 62.739 62.300 -0.001 0.000 1.099 208 V CB 0.767 32.590 31.823 0.000 0.000 1.138 208 V HN 1.214 nan 8.190 nan 0.000 0.471 209 V N -0.579 119.375 119.914 0.068 0.000 3.528 209 V HA 0.456 4.593 4.120 0.028 0.000 0.294 209 V C 0.554 176.666 176.094 0.031 0.000 1.404 209 V CA 0.558 62.899 62.300 0.068 0.000 1.065 209 V CB -0.935 30.961 31.823 0.121 0.000 0.904 209 V HN 0.871 nan 8.190 nan 0.000 0.435 210 I N -2.818 117.769 120.570 0.029 0.000 2.608 210 I HA 0.695 4.883 4.170 0.028 0.000 0.295 210 I C 0.925 177.067 176.117 0.041 0.000 1.049 210 I CA -0.987 60.328 61.300 0.026 0.000 1.063 210 I CB 2.277 40.286 38.000 0.015 0.000 1.248 210 I HN -0.071 nan 8.210 nan 0.000 0.424 211 K N 3.904 124.328 120.400 0.041 0.000 2.031 211 K HA 0.223 4.560 4.320 0.028 0.000 0.205 211 K C -1.676 174.954 176.600 0.050 0.000 1.049 211 K CA 0.970 57.283 56.287 0.042 0.000 0.939 211 K CB -1.069 31.452 32.500 0.036 0.000 0.717 211 K HN 0.595 nan 8.250 nan 0.000 0.438 212 P HA 0.065 nan 4.420 nan 0.000 0.272 212 P C -1.116 176.230 177.300 0.077 0.000 1.230 212 P CA 0.236 63.369 63.100 0.053 0.000 0.788 212 P CB 0.501 32.231 31.700 0.049 0.000 0.949 213 K N 0.993 121.430 120.400 0.061 0.000 3.071 213 K HA -0.245 4.092 4.320 0.028 0.000 0.262 213 K C -0.229 176.459 176.600 0.146 0.000 0.977 213 K CA 0.818 57.143 56.287 0.064 0.000 0.721 213 K CB -1.848 30.695 32.500 0.071 0.000 1.293 213 K HN 0.563 nan 8.250 nan 0.000 0.475 214 D N -1.643 118.834 120.400 0.127 0.000 2.811 214 D HA -0.241 4.416 4.640 0.028 0.000 0.231 214 D C 0.972 177.433 176.300 0.267 0.000 1.157 214 D CA 1.856 55.964 54.000 0.180 0.000 0.716 214 D CB -1.291 39.615 40.800 0.176 0.000 1.077 214 D HN 0.877 nan 8.370 nan 0.000 0.428 215 G N -1.161 107.756 108.800 0.196 0.000 2.195 215 G HA2 -0.328 3.649 3.960 0.028 0.000 0.246 215 G HA3 -0.328 3.649 3.960 0.028 0.000 0.246 215 G C 0.193 175.137 174.900 0.073 0.000 0.984 215 G CA 0.051 45.214 45.100 0.104 0.000 0.633 215 G HN 0.329 nan 8.290 nan 0.000 0.525 216 F N 1.657 121.607 119.950 0.000 0.000 2.456 216 F HA 0.578 5.122 4.527 0.028 0.000 0.358 216 F C 1.122 176.921 175.800 -0.003 0.000 1.095 216 F CA 0.620 58.618 58.000 -0.004 0.000 1.216 216 F CB 1.553 40.550 39.000 -0.005 0.000 1.125 216 F HN 0.359 nan 8.300 nan 0.000 0.549 217 G N 0.960 109.826 108.800 0.110 0.000 2.649 217 G HA2 0.518 4.495 3.960 0.028 0.000 0.290 217 G HA3 0.518 4.495 3.960 0.028 0.000 0.290 217 G C -0.852 174.071 174.900 0.039 0.000 1.426 217 G CA -0.668 44.473 45.100 0.067 0.000 0.794 217 G HN 0.829 nan 8.290 nan 0.000 0.483 218 G N -0.377 108.446 108.800 0.038 0.000 2.406 218 G HA2 0.461 4.438 3.960 0.028 0.000 0.251 218 G HA3 0.461 4.438 3.960 0.028 0.000 0.251 218 G C -0.098 174.804 174.900 0.004 0.000 1.271 218 G CA -0.243 44.879 45.100 0.037 0.000 0.859 218 G HN 0.432 nan 8.290 nan 0.000 0.540 219 I N 1.885 122.456 120.570 0.002 0.000 2.359 219 I HA 0.549 4.736 4.170 0.028 0.000 0.294 219 I C 0.847 176.999 176.117 0.058 0.000 0.987 219 I CA -0.334 60.950 61.300 -0.026 0.000 1.225 219 I CB 0.866 38.795 38.000 -0.118 0.000 1.366 219 I HN 0.551 nan 8.210 nan 0.000 0.466 220 G N 2.441 111.296 108.800 0.092 0.000 2.730 220 G HA2 0.756 4.734 3.960 0.028 0.000 0.289 220 G HA3 0.756 4.734 3.960 0.028 0.000 0.289 220 G C -0.284 174.722 174.900 0.177 0.000 1.341 220 G CA -0.228 44.950 45.100 0.129 0.000 0.932 220 G HN 1.027 nan 8.290 nan 0.000 0.481 221 G N -1.062 107.823 108.800 0.141 0.000 2.545 221 G HA2 0.310 4.287 3.960 0.028 0.000 0.216 221 G HA3 0.310 4.287 3.960 0.028 0.000 0.216 221 G C 1.317 176.278 174.900 0.102 0.000 1.314 221 G CA 0.882 46.045 45.100 0.106 0.000 0.906 221 G HN 1.955 nan 8.290 nan 0.000 0.563 222 A N -1.397 121.431 122.820 0.012 0.000 1.978 222 A HA 0.071 4.408 4.320 0.028 0.000 0.220 222 A C 2.075 179.686 177.584 0.046 0.000 1.170 222 A CA 2.706 54.736 52.037 -0.011 0.000 0.636 222 A CB -0.645 18.293 19.000 -0.103 0.000 0.810 222 A HN 1.074 nan 8.150 nan 0.000 0.448 223 Y N 0.201 120.530 120.300 0.048 0.000 2.193 223 Y HA -0.199 4.368 4.550 0.028 0.000 0.285 223 Y C 2.127 178.075 175.900 0.081 0.000 1.166 223 Y CA 1.644 59.779 58.100 0.059 0.000 1.181 223 Y CB -0.413 38.079 38.460 0.053 0.000 0.976 223 Y HN 0.563 nan 8.280 nan 0.000 0.520 224 I N -2.553 118.178 120.570 0.269 0.000 3.956 224 I HA 0.151 4.338 4.170 0.028 0.000 0.333 224 I C 1.929 178.152 176.117 0.177 0.000 1.302 224 I CA 0.334 61.762 61.300 0.215 0.000 1.122 224 I CB -0.122 37.998 38.000 0.201 0.000 1.013 224 I HN -0.058 nan 8.210 nan 0.000 0.405 225 K N 2.113 122.604 120.400 0.152 0.000 2.063 225 K HA -0.066 4.271 4.320 0.028 0.000 0.208 225 K C -0.551 176.097 176.600 0.080 0.000 1.048 225 K CA 1.920 58.282 56.287 0.126 0.000 0.928 225 K CB -0.845 31.718 32.500 0.105 0.000 0.713 225 K HN 0.304 nan 8.250 nan 0.000 0.442 226 P HA -0.117 nan 4.420 nan 0.000 0.215 226 P C 0.889 178.238 177.300 0.082 0.000 1.153 226 P CA 1.497 64.640 63.100 0.071 0.000 0.853 226 P CB 0.024 31.779 31.700 0.092 0.000 0.788 227 T N -0.843 113.790 114.554 0.132 0.000 2.777 227 T HA -0.088 4.279 4.350 0.028 0.000 0.266 227 T C 1.878 176.636 174.700 0.096 0.000 1.040 227 T CA 1.529 63.709 62.100 0.133 0.000 1.141 227 T CB -0.908 68.087 68.868 0.212 0.000 0.868 227 T HN 0.026 nan 8.240 nan 0.000 0.444 228 A N 1.419 124.311 122.820 0.119 0.000 1.877 228 A HA -0.010 4.327 4.320 0.028 0.000 0.216 228 A C 2.303 179.926 177.584 0.065 0.000 1.186 228 A CA 1.279 53.408 52.037 0.155 0.000 0.620 228 A CB -0.935 18.217 19.000 0.254 0.000 0.822 228 A HN 0.465 nan 8.150 nan 0.000 0.443 229 L N -0.779 120.387 121.223 -0.095 0.000 2.042 229 L HA -0.221 4.136 4.340 0.028 0.000 0.210 229 L C 3.108 179.918 176.870 -0.100 0.000 1.076 229 L CA 1.125 55.830 54.840 -0.224 0.000 0.749 229 L CB -0.615 41.303 42.059 -0.234 0.000 0.893 229 L HN 0.454 nan 8.230 nan 0.000 0.432 230 A N -0.013 122.779 122.820 -0.046 0.000 1.902 230 A HA -0.218 4.119 4.320 0.028 0.000 0.217 230 A C 2.111 179.617 177.584 -0.131 0.000 1.181 230 A CA 1.861 53.856 52.037 -0.070 0.000 0.623 230 A CB -0.634 18.366 19.000 -0.001 0.000 0.818 230 A HN 0.479 nan 8.150 nan 0.000 0.443 231 N N -0.052 118.670 118.700 0.036 0.000 2.142 231 N HA -0.115 4.642 4.740 0.028 0.000 0.186 231 N C 1.781 177.394 175.510 0.173 0.000 1.023 231 N CA 1.595 54.747 53.050 0.170 0.000 0.852 231 N CB -0.197 38.525 38.487 0.391 0.000 0.998 231 N HN 0.278 nan 8.380 nan 0.000 0.424 232 V N 1.649 121.663 119.914 0.168 0.000 2.295 232 V HA -0.225 3.913 4.120 0.028 0.000 0.246 232 V C 2.511 178.672 176.094 0.111 0.000 1.049 232 V CA 1.556 63.971 62.300 0.192 0.000 1.024 232 V CB -0.420 31.490 31.823 0.146 0.000 0.648 232 V HN 0.204 nan 8.190 nan 0.000 0.447 233 R N 0.860 121.348 120.500 -0.021 0.000 2.066 233 R HA -0.056 4.301 4.340 0.028 0.000 0.232 233 R C 2.179 178.427 176.300 -0.087 0.000 1.131 233 R CA 1.893 57.971 56.100 -0.037 0.000 0.955 233 R CB -1.053 29.191 30.300 -0.095 0.000 0.851 233 R HN 0.441 nan 8.270 nan 0.000 0.432 234 A N -0.595 122.014 122.820 -0.352 0.000 1.940 234 A HA -0.119 4.218 4.320 0.028 0.000 0.219 234 A C 2.018 179.348 177.584 -0.424 0.000 1.176 234 A CA 1.466 53.110 52.037 -0.655 0.000 0.631 234 A CB -0.716 17.238 19.000 -1.744 0.000 0.814 234 A HN 0.372 nan 8.150 nan 0.000 0.446 235 F N -2.210 117.669 119.950 -0.119 0.000 2.293 235 F HA -0.005 4.539 4.527 0.029 0.000 0.297 235 F C 2.087 177.938 175.800 0.084 0.000 1.089 235 F CA 0.683 58.717 58.000 0.057 0.000 1.377 235 F CB -0.830 38.274 39.000 0.174 0.000 1.051 235 F HN 0.422 nan 8.300 nan 0.000 0.511 236 Y N 1.282 121.670 120.300 0.147 0.000 2.207 236 Y HA -0.250 4.317 4.550 0.028 0.000 0.287 236 Y C 2.598 178.522 175.900 0.040 0.000 1.156 236 Y CA 1.998 60.148 58.100 0.084 0.000 1.182 236 Y CB -0.855 37.615 38.460 0.016 0.000 0.979 236 Y HN 0.101 nan 8.280 nan 0.000 0.521 237 T N -2.821 111.708 114.554 -0.042 0.000 3.129 237 T HA 0.148 4.515 4.350 0.028 0.000 0.251 237 T C 1.565 176.208 174.700 -0.096 0.000 1.117 237 T CA 0.432 62.451 62.100 -0.136 0.000 1.034 237 T CB -0.044 68.780 68.868 -0.074 0.000 0.968 237 T HN 0.354 nan 8.240 nan 0.000 0.526 238 R N -0.422 120.062 120.500 -0.026 0.000 2.342 238 R HA 0.438 4.795 4.340 0.028 0.000 0.204 238 R C 0.217 176.549 176.300 0.053 0.000 0.882 238 R CA -0.196 55.914 56.100 0.017 0.000 1.041 238 R CB 0.307 30.640 30.300 0.055 0.000 1.188 238 R HN 0.315 nan 8.270 nan 0.000 0.598 239 L N 3.320 124.598 121.223 0.093 0.000 2.417 239 L HA 0.155 4.512 4.340 0.028 0.000 0.268 239 L C 0.310 177.181 176.870 0.001 0.000 1.158 239 L CA -0.369 54.517 54.840 0.077 0.000 0.819 239 L CB 0.652 42.784 42.059 0.122 0.000 1.112 239 L HN 0.093 nan 8.230 nan 0.000 0.458 240 K N 2.946 123.343 120.400 -0.006 0.000 2.355 240 K HA 0.135 4.472 4.320 0.028 0.000 0.270 240 K C -1.898 174.691 176.600 -0.019 0.000 1.003 240 K CA -1.225 55.045 56.287 -0.029 0.000 0.957 240 K CB 0.342 32.820 32.500 -0.036 0.000 0.939 240 K HN 0.305 nan 8.250 nan 0.000 0.482 241 P HA -0.192 nan 4.420 nan 0.000 0.220 241 P C 0.258 177.564 177.300 0.009 0.000 1.144 241 P CA 1.362 64.456 63.100 -0.009 0.000 0.800 241 P CB 0.212 31.900 31.700 -0.020 0.000 0.772 242 E N -0.057 120.138 120.200 -0.008 0.000 2.204 242 E HA -0.015 4.352 4.350 0.028 0.000 0.194 242 E C 0.930 177.531 176.600 0.001 0.000 0.989 242 E CA 0.583 56.975 56.400 -0.014 0.000 0.824 242 E CB -0.496 29.185 29.700 -0.031 0.000 0.756 242 E HN 0.398 nan 8.360 nan 0.000 0.477 243 I N 1.961 122.548 120.570 0.027 0.000 2.306 243 I HA 0.107 4.294 4.170 0.028 0.000 0.288 243 I C 0.325 176.520 176.117 0.130 0.000 1.036 243 I CA -0.429 60.910 61.300 0.065 0.000 1.221 243 I CB 0.839 38.873 38.000 0.057 0.000 1.385 243 I HN -0.023 nan 8.210 nan 0.000 0.472 244 Q N 5.372 125.267 119.800 0.159 0.000 2.308 244 Q HA 0.616 4.973 4.340 0.028 0.000 0.207 244 Q C -0.638 175.597 176.000 0.392 0.000 1.035 244 Q CA -0.539 55.424 55.803 0.266 0.000 1.008 244 Q CB 1.917 30.786 28.738 0.218 0.000 1.168 244 Q HN 0.535 nan 8.270 nan 0.000 0.565 245 I N 0.769 121.588 120.570 0.416 0.000 2.608 245 I HA 0.403 4.590 4.170 0.028 0.000 0.295 245 I C -0.794 175.447 176.117 0.206 0.000 1.049 245 I CA -0.656 60.849 61.300 0.341 0.000 1.063 245 I CB 1.817 39.993 38.000 0.293 0.000 1.248 245 I HN 0.381 nan 8.210 nan 0.000 0.424 246 I N 3.892 124.536 120.570 0.122 0.000 2.378 246 I HA 0.407 4.594 4.170 0.028 0.000 0.291 246 I C 0.452 176.564 176.117 -0.008 0.000 0.992 246 I CA -0.438 60.792 61.300 -0.116 0.000 1.154 246 I CB 1.811 39.653 38.000 -0.264 0.000 1.315 246 I HN 0.638 nan 8.210 nan 0.000 0.448 247 G N 3.936 112.693 108.800 -0.071 0.000 2.322 247 G HA2 0.603 4.580 3.960 0.028 0.000 0.309 247 G HA3 0.603 4.580 3.960 0.028 0.000 0.309 247 G C -0.592 174.158 174.900 -0.249 0.000 1.121 247 G CA -0.102 44.979 45.100 -0.032 0.000 0.886 247 G HN 0.521 nan 8.290 nan 0.000 0.447 248 T N 0.077 114.573 114.554 -0.097 0.000 2.921 248 T HA 0.753 5.120 4.350 0.028 0.000 0.297 248 T C -0.056 174.674 174.700 0.050 0.000 1.013 248 T CA 0.172 62.221 62.100 -0.086 0.000 0.990 248 T CB 1.855 70.721 68.868 -0.003 0.000 1.023 248 T HN 1.669 nan 8.240 nan 0.000 0.447 249 G N 0.553 109.383 108.800 0.051 0.000 2.952 249 G HA2 0.450 4.427 3.960 0.028 0.000 0.431 249 G HA3 0.450 4.427 3.960 0.028 0.000 0.431 249 G C 0.554 175.591 174.900 0.229 0.000 1.325 249 G CA 0.011 45.210 45.100 0.166 0.000 1.146 249 G HN 1.547 nan 8.290 nan 0.000 0.581 250 G N 0.331 109.226 108.800 0.158 0.000 2.179 250 G HA2 -0.216 3.761 3.960 0.028 0.000 0.257 250 G HA3 -0.216 3.761 3.960 0.028 0.000 0.257 250 G C 0.522 175.506 174.900 0.139 0.000 1.010 250 G CA 0.586 45.773 45.100 0.145 0.000 0.736 250 G HN 1.506 nan 8.290 nan 0.000 0.513 251 I N 0.356 120.992 120.570 0.110 0.000 2.322 251 I HA 0.328 4.515 4.170 0.028 0.000 0.292 251 I C 1.133 177.278 176.117 0.046 0.000 1.060 251 I CA 0.229 61.589 61.300 0.101 0.000 1.309 251 I CB 1.273 39.313 38.000 0.066 0.000 1.415 251 I HN 0.363 nan 8.210 nan 0.000 0.492 252 E N 3.742 123.965 120.200 0.039 0.000 2.489 252 E HA 0.038 4.405 4.350 0.028 0.000 0.208 252 E C 0.323 176.904 176.600 -0.031 0.000 0.814 252 E CA 0.175 56.565 56.400 -0.016 0.000 1.348 252 E CB 0.800 30.493 29.700 -0.012 0.000 1.334 252 E HN 0.693 nan 8.360 nan 0.000 0.672 253 T N -3.325 111.239 114.554 0.015 0.000 2.940 253 T HA 0.521 4.888 4.350 0.028 0.000 0.288 253 T C 1.208 175.948 174.700 0.067 0.000 1.045 253 T CA -0.245 61.862 62.100 0.011 0.000 1.018 253 T CB 1.394 70.271 68.868 0.016 0.000 1.151 253 T HN 0.009 nan 8.240 nan 0.000 0.529 254 G N -0.613 108.220 108.800 0.056 0.000 2.432 254 G HA2 -0.187 3.790 3.960 0.028 0.000 0.219 254 G HA3 -0.187 3.790 3.960 0.028 0.000 0.219 254 G C 1.273 176.278 174.900 0.174 0.000 1.135 254 G CA 0.953 46.131 45.100 0.130 0.000 0.767 254 G HN 0.844 nan 8.290 nan 0.000 0.550 255 Q N 0.222 120.088 119.800 0.110 0.000 2.079 255 Q HA -0.129 4.228 4.340 0.028 0.000 0.200 255 Q C 1.863 177.994 176.000 0.219 0.000 0.974 255 Q CA 1.539 57.424 55.803 0.137 0.000 0.840 255 Q CB -0.104 28.673 28.738 0.065 0.000 0.898 255 Q HN 0.370 nan 8.270 nan 0.000 0.430 256 D N 0.352 120.863 120.400 0.185 0.000 2.117 256 D HA -0.144 4.513 4.640 0.028 0.000 0.197 256 D C 1.731 178.218 176.300 0.311 0.000 0.987 256 D CA 1.328 55.459 54.000 0.218 0.000 0.829 256 D CB -0.230 40.684 40.800 0.189 0.000 0.961 256 D HN 0.390 nan 8.370 nan 0.000 0.460 257 A N 0.749 123.763 122.820 0.324 0.000 1.877 257 A HA -0.179 4.158 4.320 0.028 0.000 0.216 257 A C 2.111 179.903 177.584 0.346 0.000 1.186 257 A CA 1.023 53.276 52.037 0.358 0.000 0.620 257 A CB -1.063 18.248 19.000 0.517 0.000 0.822 257 A HN 0.213 nan 8.150 nan 0.000 0.443 258 F N 1.059 121.127 119.950 0.196 0.000 2.126 258 F HA -0.200 4.343 4.527 0.026 0.000 0.299 258 F C 2.187 178.080 175.800 0.155 0.000 1.096 258 F CA 2.276 60.372 58.000 0.160 0.000 1.255 258 F CB -0.357 38.651 39.000 0.013 0.000 0.997 258 F HN 0.394 nan 8.300 nan 0.000 0.479 259 E N -1.180 119.110 120.200 0.150 0.000 2.077 259 E HA -0.245 4.122 4.350 0.028 0.000 0.193 259 E C 2.244 178.797 176.600 -0.079 0.000 0.989 259 E CA 1.351 57.744 56.400 -0.012 0.000 0.800 259 E CB -0.420 29.302 29.700 0.038 0.000 0.746 259 E HN 0.535 nan 8.360 nan 0.000 0.452 260 H N 0.402 119.465 119.070 -0.012 0.000 2.353 260 H HA -0.086 4.488 4.556 0.030 0.000 0.300 260 H C 2.331 177.587 175.328 -0.119 0.000 1.090 260 H CA 1.150 57.172 56.048 -0.044 0.000 1.327 260 H CB -0.010 29.750 29.762 -0.004 0.000 1.383 260 H HN 0.153 nan 8.280 nan 0.000 0.508 261 L N 0.003 121.246 121.223 0.032 0.000 2.083 261 L HA -0.184 4.173 4.340 0.028 0.000 0.209 261 L C 2.583 179.288 176.870 -0.276 0.000 1.083 261 L CA 0.390 55.185 54.840 -0.075 0.000 0.752 261 L CB -0.315 41.792 42.059 0.080 0.000 0.899 261 L HN 0.141 nan 8.230 nan 0.000 0.433 262 L N -0.657 120.415 121.223 -0.251 0.000 2.131 262 L HA -0.213 4.144 4.340 0.028 0.000 0.210 262 L C 2.394 179.054 176.870 -0.349 0.000 1.092 262 L CA 1.584 56.241 54.840 -0.305 0.000 0.759 262 L CB -0.520 41.322 42.059 -0.361 0.000 0.903 262 L HN 0.295 nan 8.230 nan 0.000 0.435 263 C N -0.723 118.381 119.300 -0.325 0.000 2.464 263 C HA 0.347 4.824 4.460 0.028 0.000 0.278 263 C C 1.933 176.571 174.990 -0.587 0.000 1.375 263 C CA 0.653 59.479 59.018 -0.319 0.000 1.761 263 C CB -0.958 26.655 27.740 -0.213 0.000 1.944 263 C HN 0.828 nan 8.230 nan 0.000 0.509 264 G N -1.047 107.270 108.800 -0.806 0.000 2.370 264 G HA2 0.156 4.133 3.960 0.028 0.000 0.174 264 G HA3 0.156 4.133 3.960 0.028 0.000 0.174 264 G C 0.094 174.708 174.900 -0.476 0.000 1.002 264 G CA 0.059 44.333 45.100 -1.376 0.000 0.730 264 G HN 0.726 nan 8.290 nan 0.000 0.497 265 A N 0.238 122.947 122.820 -0.185 0.000 2.445 265 A HA 0.678 5.015 4.320 0.028 0.000 0.242 265 A C 1.313 178.960 177.584 0.104 0.000 1.075 265 A CA 1.571 53.623 52.037 0.026 0.000 0.777 265 A CB 0.536 19.562 19.000 0.042 0.000 1.013 265 A HN 0.470 nan 8.150 nan 0.000 0.493 266 T N 1.553 116.148 114.554 0.068 0.000 3.071 266 T HA 0.194 4.561 4.350 0.028 0.000 0.239 266 T C 0.726 175.272 174.700 -0.257 0.000 0.997 266 T CA 0.439 62.525 62.100 -0.023 0.000 1.134 266 T CB -0.065 68.882 68.868 0.131 0.000 0.928 266 T HN 0.572 nan 8.240 nan 0.000 0.453 267 M N 1.374 120.695 119.600 -0.465 0.000 2.598 267 M HA 0.565 5.062 4.480 0.028 0.000 0.317 267 M C -1.038 174.982 176.300 -0.466 0.000 1.201 267 M CA -0.796 54.115 55.300 -0.649 0.000 0.971 267 M CB 1.381 33.314 32.600 -1.113 0.000 1.657 267 M HN 0.069 nan 8.290 nan 0.000 0.470 268 L N 1.376 122.330 121.223 -0.448 0.000 2.410 268 L HA 0.488 4.845 4.340 0.028 0.000 0.270 268 L C -0.542 176.217 176.870 -0.185 0.000 0.983 268 L CA -0.612 54.038 54.840 -0.317 0.000 0.822 268 L CB 2.214 44.078 42.059 -0.325 0.000 1.285 268 L HN 0.603 nan 8.230 nan 0.000 0.409 269 Q N 3.614 123.323 119.800 -0.152 0.000 2.342 269 Q HA 0.664 5.021 4.340 0.028 0.000 0.267 269 Q C -1.127 174.879 176.000 0.010 0.000 1.038 269 Q CA -0.690 55.080 55.803 -0.055 0.000 0.832 269 Q CB 3.315 31.995 28.738 -0.097 0.000 1.323 269 Q HN 0.513 nan 8.270 nan 0.000 0.448 270 I N 1.146 121.764 120.570 0.079 0.000 2.389 270 I HA 0.356 4.543 4.170 0.028 0.000 0.288 270 I C 0.548 176.690 176.117 0.042 0.000 0.999 270 I CA -0.347 60.977 61.300 0.039 0.000 1.129 270 I CB 1.664 39.645 38.000 -0.032 0.000 1.288 270 I HN 0.832 nan 8.210 nan 0.000 0.444 271 G N 2.935 111.763 108.800 0.047 0.000 2.534 271 G HA2 -0.001 3.976 3.960 0.028 0.000 0.224 271 G HA3 -0.001 3.976 3.960 0.028 0.000 0.224 271 G C 1.079 176.038 174.900 0.098 0.000 1.822 271 G CA 0.478 45.625 45.100 0.078 0.000 0.805 271 G HN 0.455 nan 8.290 nan 0.000 0.649 272 T N 2.183 116.801 114.554 0.106 0.000 2.653 272 T HA -0.190 4.177 4.350 0.028 0.000 0.268 272 T C 2.679 177.438 174.700 0.100 0.000 1.035 272 T CA 2.286 64.462 62.100 0.125 0.000 1.154 272 T CB -0.574 68.354 68.868 0.100 0.000 0.862 272 T HN 0.416 nan 8.240 nan 0.000 0.441 273 A N 0.871 123.712 122.820 0.035 0.000 1.933 273 A HA -0.011 4.326 4.320 0.028 0.000 0.218 273 A C 2.246 179.796 177.584 -0.055 0.000 1.175 273 A CA 1.418 53.444 52.037 -0.017 0.000 0.628 273 A CB -0.682 18.282 19.000 -0.059 0.000 0.814 273 A HN 0.439 nan 8.150 nan 0.000 0.444 274 L N -1.237 119.943 121.223 -0.072 0.000 2.109 274 L HA -0.109 4.248 4.340 0.028 0.000 0.207 274 L C 2.277 179.134 176.870 -0.021 0.000 1.086 274 L CA 2.344 57.105 54.840 -0.131 0.000 0.760 274 L CB -0.768 41.209 42.059 -0.137 0.000 0.910 274 L HN 0.584 nan 8.230 nan 0.000 0.437 275 H N 0.348 119.391 119.070 -0.045 0.000 2.353 275 H HA -0.134 4.439 4.556 0.029 0.000 0.300 275 H C 1.928 177.228 175.328 -0.048 0.000 1.090 275 H CA 1.973 57.983 56.048 -0.064 0.000 1.327 275 H CB 0.367 30.055 29.762 -0.123 0.000 1.383 275 H HN 0.416 nan 8.280 nan 0.000 0.508 276 K N -0.028 120.470 120.400 0.162 0.000 2.116 276 K HA -0.063 4.274 4.320 0.028 0.000 0.203 276 K C 2.124 178.736 176.600 0.020 0.000 1.052 276 K CA 1.019 57.370 56.287 0.106 0.000 0.952 276 K CB 0.253 32.801 32.500 0.081 0.000 0.729 276 K HN 0.313 nan 8.250 nan 0.000 0.446 277 E N -0.030 120.153 120.200 -0.030 0.000 2.364 277 E HA 0.050 4.417 4.350 0.028 0.000 0.196 277 E C 0.224 176.770 176.600 -0.089 0.000 0.990 277 E CA 0.356 56.714 56.400 -0.070 0.000 0.886 277 E CB 0.561 30.193 29.700 -0.112 0.000 0.866 277 E HN 0.304 nan 8.360 nan 0.000 0.493 278 G N 0.668 109.405 108.800 -0.104 0.000 2.756 278 G HA2 -0.189 3.788 3.960 0.028 0.000 0.678 278 G HA3 -0.189 3.788 3.960 0.028 0.000 0.678 278 G C -2.144 172.616 174.900 -0.233 0.000 1.349 278 G CA -0.399 44.627 45.100 -0.124 0.000 0.847 278 G HN 0.029 nan 8.290 nan 0.000 0.548 279 P HA -0.004 nan 4.420 nan 0.000 0.222 279 P C 1.992 179.259 177.300 -0.055 0.000 1.142 279 P CA 2.351 65.369 63.100 -0.137 0.000 0.788 279 P CB -0.027 31.589 31.700 -0.140 0.000 0.767 280 A N -0.620 122.140 122.820 -0.100 0.000 2.125 280 A HA -0.166 4.171 4.320 0.028 0.000 0.219 280 A C 2.077 179.577 177.584 -0.140 0.000 1.156 280 A CA 0.838 52.830 52.037 -0.076 0.000 0.671 280 A CB -1.583 17.377 19.000 -0.067 0.000 0.794 280 A HN 0.235 nan 8.150 nan 0.000 0.459 281 I N -1.488 118.916 120.570 -0.278 0.000 2.335 281 I HA -0.268 3.919 4.170 0.028 0.000 0.251 281 I C 1.984 177.834 176.117 -0.444 0.000 1.129 281 I CA 1.541 62.607 61.300 -0.390 0.000 1.402 281 I CB -0.138 37.545 38.000 -0.528 0.000 1.069 281 I HN 0.347 nan 8.210 nan 0.000 0.424 282 F N 1.149 120.984 119.950 -0.191 0.000 2.134 282 F HA -0.256 4.301 4.527 0.050 0.000 0.299 282 F C 2.253 177.929 175.800 -0.206 0.000 1.097 282 F CA 1.989 59.848 58.000 -0.235 0.000 1.264 282 F CB -1.057 37.863 39.000 -0.133 0.000 1.001 282 F HN 0.196 nan 8.300 nan 0.000 0.479 283 D N -0.146 120.277 120.400 0.038 0.000 2.117 283 D HA -0.176 4.481 4.640 0.028 0.000 0.197 283 D C 2.396 178.667 176.300 -0.049 0.000 0.987 283 D CA 1.136 55.140 54.000 0.007 0.000 0.829 283 D CB -0.090 40.717 40.800 0.011 0.000 0.961 283 D HN 0.105 nan 8.370 nan 0.000 0.460 284 R N 0.085 120.529 120.500 -0.094 0.000 2.070 284 R HA -0.083 4.274 4.340 0.028 0.000 0.233 284 R C 2.510 178.730 176.300 -0.133 0.000 1.137 284 R CA 1.292 57.330 56.100 -0.104 0.000 0.945 284 R CB -0.551 29.678 30.300 -0.119 0.000 0.845 284 R HN 0.317 nan 8.270 nan 0.000 0.430 285 I N 0.581 121.008 120.570 -0.239 0.000 2.394 285 I HA -0.216 3.971 4.170 0.028 0.000 0.251 285 I C 1.927 177.896 176.117 -0.246 0.000 1.136 285 I CA 1.025 62.141 61.300 -0.306 0.000 1.425 285 I CB 0.076 37.738 38.000 -0.562 0.000 1.079 285 I HN 0.311 nan 8.210 nan 0.000 0.425 286 I N 0.744 121.185 120.570 -0.214 0.000 2.179 286 I HA -0.323 3.864 4.170 0.028 0.000 0.242 286 I C 2.376 178.543 176.117 0.082 0.000 1.088 286 I CA 1.477 62.806 61.300 0.047 0.000 1.357 286 I CB -0.318 37.742 38.000 0.099 0.000 1.051 286 I HN 0.135 nan 8.210 nan 0.000 0.409 287 K N 0.498 120.911 120.400 0.023 0.000 2.097 287 K HA -0.178 4.159 4.320 0.028 0.000 0.206 287 K C 1.979 178.591 176.600 0.021 0.000 1.049 287 K CA 1.315 57.617 56.287 0.026 0.000 0.933 287 K CB -0.106 32.396 32.500 0.003 0.000 0.717 287 K HN 0.366 nan 8.250 nan 0.000 0.442 288 E N 0.700 120.902 120.200 0.003 0.000 2.072 288 E HA -0.194 4.173 4.350 0.028 0.000 0.191 288 E C 1.958 178.577 176.600 0.032 0.000 0.985 288 E CA 0.833 57.233 56.400 0.001 0.000 0.801 288 E CB -0.048 29.643 29.700 -0.015 0.000 0.750 288 E HN 0.094 nan 8.360 nan 0.000 0.452 289 L N 1.670 122.957 121.223 0.107 0.000 2.093 289 L HA -0.154 4.203 4.340 0.028 0.000 0.208 289 L C 1.835 178.783 176.870 0.131 0.000 1.085 289 L CA 1.780 56.725 54.840 0.175 0.000 0.755 289 L CB -0.211 42.068 42.059 0.367 0.000 0.904 289 L HN 0.034 nan 8.230 nan 0.000 0.435 290 E N -0.725 119.552 120.200 0.128 0.000 2.110 290 E HA -0.272 4.095 4.350 0.028 0.000 0.193 290 E C 1.963 178.588 176.600 0.041 0.000 0.988 290 E CA 1.125 57.589 56.400 0.106 0.000 0.804 290 E CB -0.032 29.728 29.700 0.100 0.000 0.745 290 E HN 0.501 nan 8.360 nan 0.000 0.458 291 E N 1.402 121.606 120.200 0.007 0.000 2.077 291 E HA -0.151 4.216 4.350 0.028 0.000 0.193 291 E C 1.829 178.375 176.600 -0.089 0.000 0.989 291 E CA 0.986 57.365 56.400 -0.034 0.000 0.800 291 E CB -0.219 29.458 29.700 -0.038 0.000 0.746 291 E HN 0.247 nan 8.360 nan 0.000 0.452 292 I N -0.091 120.402 120.570 -0.129 0.000 2.226 292 I HA -0.295 3.893 4.170 0.028 0.000 0.245 292 I C 2.512 178.452 176.117 -0.296 0.000 1.100 292 I CA 1.303 62.435 61.300 -0.280 0.000 1.374 292 I CB -0.266 37.476 38.000 -0.430 0.000 1.057 292 I HN 0.211 nan 8.210 nan 0.000 0.413 293 M N 0.074 119.592 119.600 -0.138 0.000 2.117 293 M HA -0.195 4.302 4.480 0.028 0.000 0.262 293 M C 2.042 178.307 176.300 -0.058 0.000 1.065 293 M CA 1.637 56.935 55.300 -0.004 0.000 1.114 293 M CB -0.554 32.178 32.600 0.221 0.000 1.361 293 M HN 0.244 nan 8.290 nan 0.000 0.408 294 N N 0.109 118.786 118.700 -0.038 0.000 2.104 294 N HA -0.161 4.596 4.740 0.028 0.000 0.190 294 N C 1.723 177.170 175.510 -0.106 0.000 1.024 294 N CA 1.187 54.211 53.050 -0.043 0.000 0.853 294 N CB -0.392 38.082 38.487 -0.022 0.000 1.008 294 N HN 0.392 nan 8.380 nan 0.000 0.424 295 Q N 0.854 120.566 119.800 -0.147 0.000 2.170 295 Q HA -0.032 4.325 4.340 0.028 0.000 0.203 295 Q C 1.335 177.193 176.000 -0.236 0.000 0.976 295 Q CA 1.112 56.813 55.803 -0.169 0.000 0.858 295 Q CB -0.115 28.518 28.738 -0.176 0.000 0.907 295 Q HN 0.440 nan 8.270 nan 0.000 0.433 296 K N -0.940 119.235 120.400 -0.375 0.000 2.404 296 K HA 0.136 4.474 4.320 0.028 0.000 0.194 296 K C 0.757 176.995 176.600 -0.603 0.000 1.023 296 K CA 0.473 56.400 56.287 -0.600 0.000 1.094 296 K CB 0.492 32.362 32.500 -1.050 0.000 0.841 296 K HN 0.305 nan 8.250 nan 0.000 0.523 297 G N 1.184 109.793 108.800 -0.317 0.000 2.147 297 G HA2 -0.253 3.724 3.960 0.028 0.000 0.244 297 G HA3 -0.253 3.724 3.960 0.028 0.000 0.244 297 G C -0.555 174.374 174.900 0.049 0.000 1.005 297 G CA -0.136 44.892 45.100 -0.119 0.000 0.713 297 G HN 0.151 nan 8.290 nan 0.000 0.515 298 Y N -0.114 120.235 120.300 0.081 0.000 2.308 298 Y HA 0.556 5.123 4.550 0.028 0.000 0.329 298 Y C 1.402 177.388 175.900 0.144 0.000 1.111 298 Y CA -1.034 57.159 58.100 0.154 0.000 1.179 298 Y CB 1.314 39.931 38.460 0.262 0.000 1.201 298 Y HN 0.236 nan 8.280 nan 0.000 0.483 299 Q N 0.780 120.763 119.800 0.305 0.000 2.189 299 Q HA 0.203 4.560 4.340 0.028 0.000 0.223 299 Q C -0.089 176.016 176.000 0.175 0.000 0.828 299 Q CA 0.047 55.969 55.803 0.198 0.000 0.967 299 Q CB 1.122 29.942 28.738 0.137 0.000 1.139 299 Q HN 0.548 nan 8.270 nan 0.000 0.497 300 S N -0.715 115.099 115.700 0.190 0.000 2.556 300 S HA 0.383 4.870 4.470 0.028 0.000 0.271 300 S C 0.419 175.050 174.600 0.052 0.000 1.135 300 S CA -0.601 57.660 58.200 0.102 0.000 0.858 300 S CB 0.990 64.213 63.200 0.038 0.000 1.114 300 S HN 0.211 nan 8.310 nan 0.000 0.468 301 I N 2.740 123.264 120.570 -0.076 0.000 2.454 301 I HA -0.101 4.086 4.170 0.028 0.000 0.254 301 I C 2.534 178.270 176.117 -0.636 0.000 1.156 301 I CA 1.342 62.365 61.300 -0.461 0.000 1.433 301 I CB -0.368 37.434 38.000 -0.331 0.000 1.082 301 I HN 0.784 nan 8.210 nan 0.000 0.432 302 A N 0.300 122.940 122.820 -0.300 0.000 2.070 302 A HA -0.220 4.117 4.320 0.028 0.000 0.220 302 A C 1.808 179.267 177.584 -0.208 0.000 1.159 302 A CA 1.648 53.553 52.037 -0.219 0.000 0.656 302 A CB -0.460 18.471 19.000 -0.116 0.000 0.800 302 A HN 0.344 nan 8.150 nan 0.000 0.453 303 D N -1.013 119.259 120.400 -0.213 0.000 2.310 303 D HA -0.077 4.580 4.640 0.028 0.000 0.212 303 D C 0.989 177.113 176.300 -0.293 0.000 0.965 303 D CA 1.544 55.419 54.000 -0.209 0.000 0.879 303 D CB -0.113 40.562 40.800 -0.210 0.000 0.921 303 D HN 0.771 nan 8.370 nan 0.000 0.510 304 F N -2.568 117.156 119.950 -0.377 0.000 2.975 304 F HA 0.203 4.747 4.527 0.028 0.000 0.366 304 F C 0.413 176.079 175.800 -0.224 0.000 1.071 304 F CA -0.778 57.023 58.000 -0.331 0.000 1.102 304 F CB -0.732 38.030 39.000 -0.396 0.000 1.176 304 F HN -0.182 nan 8.300 nan 0.000 0.545 305 H N 2.577 121.245 119.070 -0.671 0.000 3.157 305 H HA 0.254 4.829 4.556 0.031 0.000 0.299 305 H C 1.428 176.578 175.328 -0.297 0.000 0.961 305 H CA 1.705 57.450 56.048 -0.504 0.000 1.428 305 H CB 0.674 30.173 29.762 -0.439 0.000 1.459 305 H HN 0.748 nan 8.280 nan 0.000 0.566 306 G N 4.979 113.239 108.800 -0.901 0.000 2.166 306 G HA2 -0.330 3.647 3.960 0.028 0.000 0.260 306 G HA3 -0.330 3.647 3.960 0.028 0.000 0.260 306 G C 0.880 175.640 174.900 -0.233 0.000 0.986 306 G CA 0.685 45.334 45.100 -0.753 0.000 0.683 306 G HN 0.691 nan 8.290 nan 0.000 0.527 307 K N -0.395 119.907 120.400 -0.164 0.000 2.551 307 K HA 0.318 4.655 4.320 0.028 0.000 0.204 307 K C 0.914 177.492 176.600 -0.035 0.000 1.033 307 K CA -0.553 55.706 56.287 -0.046 0.000 1.187 307 K CB 0.269 32.767 32.500 -0.005 0.000 0.900 307 K HN 0.379 nan 8.250 nan 0.000 0.499 308 L N 2.100 123.276 121.223 -0.078 0.000 2.540 308 L HA -0.050 4.307 4.340 0.028 0.000 0.276 308 L C -0.393 176.468 176.870 -0.015 0.000 1.212 308 L CA 0.770 55.576 54.840 -0.057 0.000 0.893 308 L CB 0.199 42.208 42.059 -0.084 0.000 1.138 308 L HN 0.013 nan 8.230 nan 0.000 0.491 309 K N 3.878 124.279 120.400 0.003 0.000 2.130 309 K HA 0.449 4.786 4.320 0.028 0.000 0.268 309 K C -0.150 176.455 176.600 0.008 0.000 0.983 309 K CA -0.657 55.638 56.287 0.013 0.000 0.893 309 K CB 1.254 33.770 32.500 0.027 0.000 1.066 309 K HN 0.673 nan 8.250 nan 0.000 0.450 310 S N 1.783 117.487 115.700 0.007 0.000 2.672 310 S HA 0.394 4.881 4.470 0.028 0.000 0.276 310 S C 0.355 174.960 174.600 0.008 0.000 1.207 310 S CA -0.807 57.395 58.200 0.004 0.000 1.002 310 S CB 0.669 63.869 63.200 0.000 0.000 0.998 310 S HN 0.342 nan 8.310 nan 0.000 0.542 311 L N 0.000 121.227 121.223 0.007 0.000 2.949 311 L HA 0.000 4.357 4.340 0.028 0.000 0.249 311 L CA 0.000 54.846 54.840 0.009 0.000 0.813 311 L CB 0.000 42.064 42.059 0.009 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502