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 3k4d_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMLRPVETP TREIKKLDGL WAFSLDRENC GIDQRWWESA LQESRAIAVP DATA SEQUENCE GSFNDQFADA DIRNYAGNVW YQREVFIPKG WAGQRIVLRF DAVTHYGKVW DATA SEQUENCE VNNQEVMEHQ GGYTPFEADV TPYVIAGKSV RITVCVNNEL NWQTIPPGMV DATA SEQUENCE ITDENGKKKQ SYFHDFFNYA GIHRSVMLYT TPNTWVDDIT VVTHVAQDCN DATA SEQUENCE HASVDWQVVA NGDVSVELRD ADQQVVATGQ GTSGTLQVVN PHLWQPGEGY DATA SEQUENCE LYELCVTAKS QTECDIYPLR VGIRSVAVKG EQFLINHKPF YFTGFGRHED DATA SEQUENCE ADLRGKGFDN VLMVHDHALM DWIGANSYRT SHYPYAEEML DWADEHGIVV DATA SEQUENCE IDETAAVGFN LSLGXXXXXX XKPKELYSEE AVNGETQQAH LQAIKELIAR DATA SEQUENCE DKNHPSVVMW SIANEPDTRP QGAREYFAPL AEATRKLDPT RPITCVNVMF DATA SEQUENCE CDAHTDTISD LFDVLCLNRY YGWYVQSGDL ETAEKVLEKE LLAWQEKLHQ DATA SEQUENCE PIIITEYGVD TLAGLHSMYT DMWSEEYQCA WLDMYHRVFD RVSAVVGEQV DATA SEQUENCE WNFADFATSQ GILRVGGNKK GIFTRDRKPK SAAFLLQKRW TGMNFGEKPQ DATA SEQUENCE QGG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.647 174.600 0.078 0.000 1.055 -1 S CA 0.000 58.291 58.200 0.152 0.000 1.107 -1 S CB 0.000 63.282 63.200 0.137 0.000 0.593 0 H N 1.008 120.114 119.070 0.060 0.000 2.467 0 H HA 0.720 5.277 4.556 0.002 0.000 0.331 0 H C -0.360 174.980 175.328 0.020 0.000 1.120 0 H CA -0.358 55.719 56.048 0.049 0.000 1.270 0 H CB 1.021 30.816 29.762 0.055 0.000 1.466 0 H HN 0.346 nan 8.280 nan 0.000 0.504 1 M N 3.590 123.257 119.600 0.112 0.000 2.053 1 M HA 0.378 4.859 4.480 0.002 0.000 0.297 1 M C -1.971 174.356 176.300 0.046 0.000 0.921 1 M CA -0.203 55.141 55.300 0.073 0.000 0.918 1 M CB 0.576 33.221 32.600 0.075 0.000 1.499 1 M HN 0.476 nan 8.290 nan 0.000 0.422 2 L N 2.838 124.075 121.223 0.023 0.000 2.365 2 L HA 0.622 4.963 4.340 0.002 0.000 0.273 2 L C -0.195 176.720 176.870 0.075 0.000 1.000 2 L CA -1.110 53.728 54.840 -0.003 0.000 0.819 2 L CB 2.179 44.127 42.059 -0.185 0.000 1.284 2 L HN 0.618 nan 8.230 nan 0.000 0.418 3 R N 4.361 124.936 120.500 0.125 0.000 2.345 3 R HA 0.206 4.547 4.340 0.002 0.000 0.331 3 R C -2.354 173.977 176.300 0.051 0.000 1.067 3 R CA -0.942 55.209 56.100 0.084 0.000 0.962 3 R CB 0.364 30.728 30.300 0.107 0.000 0.987 3 R HN 0.181 nan 8.270 nan 0.000 0.451 4 P HA -0.009 nan 4.420 nan 0.000 0.265 4 P C -1.099 176.065 177.300 -0.227 0.000 1.193 4 P CA -0.042 62.828 63.100 -0.384 0.000 0.765 4 P CB 0.986 32.123 31.700 -0.940 0.000 0.823 5 V N 2.677 122.470 119.914 -0.203 0.000 3.114 5 V HA 0.241 4.363 4.120 0.002 0.000 0.308 5 V C -0.148 175.847 176.094 -0.164 0.000 1.168 5 V CA -0.723 61.456 62.300 -0.201 0.000 1.015 5 V CB 2.550 34.197 31.823 -0.292 0.000 1.050 5 V HN 0.418 nan 8.190 nan 0.000 0.433 6 E N 1.954 122.085 120.200 -0.115 0.000 1.993 6 E HA 0.354 4.705 4.350 0.002 0.000 0.271 6 E C -0.030 176.536 176.600 -0.058 0.000 1.008 6 E CA 0.031 56.394 56.400 -0.062 0.000 0.814 6 E CB 1.244 30.931 29.700 -0.023 0.000 1.098 6 E HN 0.922 nan 8.360 nan 0.000 0.407 7 T N -0.648 113.874 114.554 -0.052 0.000 3.479 7 T HA 0.176 4.527 4.350 0.002 0.000 0.197 7 T C -1.243 173.458 174.700 0.002 0.000 0.912 7 T CA -0.095 61.985 62.100 -0.033 0.000 1.281 7 T CB -0.800 68.038 68.868 -0.049 0.000 1.588 7 T HN 0.135 nan 8.240 nan 0.000 0.389 8 P HA 0.311 nan 4.420 nan 0.000 0.267 8 P C -0.394 176.924 177.300 0.031 0.000 1.289 8 P CA 0.363 63.481 63.100 0.030 0.000 0.866 8 P CB 0.118 31.838 31.700 0.032 0.000 1.309 9 T N -0.184 114.381 114.554 0.018 0.000 2.829 9 T HA 0.565 4.916 4.350 0.002 0.000 0.282 9 T C 0.051 174.764 174.700 0.021 0.000 0.990 9 T CA -0.772 61.326 62.100 -0.002 0.000 1.028 9 T CB 1.724 70.602 68.868 0.018 0.000 0.951 9 T HN -0.094 nan 8.240 nan 0.000 0.460 10 R N 1.464 121.965 120.500 0.002 0.000 2.807 10 R HA 0.657 4.998 4.340 0.002 0.000 0.276 10 R C -1.054 175.400 176.300 0.256 0.000 0.979 10 R CA -1.062 55.178 56.100 0.234 0.000 0.928 10 R CB 1.738 32.408 30.300 0.615 0.000 1.191 10 R HN 0.679 nan 8.270 nan 0.000 0.471 11 E N 1.823 122.260 120.200 0.395 0.000 2.314 11 E HA 0.405 4.757 4.350 0.002 0.000 0.272 11 E C -1.015 175.808 176.600 0.372 0.000 0.884 11 E CA -0.773 55.867 56.400 0.401 0.000 0.753 11 E CB 1.756 31.504 29.700 0.081 0.000 1.213 11 E HN 0.541 nan 8.360 nan 0.000 0.432 12 I N 1.506 122.299 120.570 0.370 0.000 2.389 12 I HA 0.339 4.510 4.170 0.002 0.000 0.288 12 I C -0.900 175.280 176.117 0.105 0.000 0.999 12 I CA -1.061 60.315 61.300 0.127 0.000 1.129 12 I CB 0.902 38.883 38.000 -0.032 0.000 1.288 12 I HN 0.372 nan 8.210 nan 0.000 0.444 13 K N 7.062 127.500 120.400 0.064 0.000 2.339 13 K HA 0.207 4.528 4.320 0.002 0.000 0.286 13 K C 0.421 177.065 176.600 0.074 0.000 1.050 13 K CA -0.193 56.126 56.287 0.055 0.000 0.956 13 K CB 0.912 33.440 32.500 0.047 0.000 0.990 13 K HN 0.488 nan 8.250 nan 0.000 0.475 14 K N 2.529 122.989 120.400 0.100 0.000 2.393 14 K HA 0.015 4.336 4.320 0.002 0.000 0.193 14 K C 1.514 178.320 176.600 0.343 0.000 1.026 14 K CA 0.167 56.545 56.287 0.152 0.000 1.064 14 K CB 0.059 32.643 32.500 0.140 0.000 0.833 14 K HN 0.585 nan 8.250 nan 0.000 0.521 15 L N 1.120 122.495 121.223 0.253 0.000 2.549 15 L HA -0.045 4.296 4.340 0.002 0.000 0.230 15 L C -0.734 176.282 176.870 0.244 0.000 1.162 15 L CA 0.689 55.675 54.840 0.243 0.000 0.834 15 L CB -0.422 41.697 42.059 0.101 0.000 0.947 15 L HN -0.002 nan 8.230 nan 0.000 0.452 16 D N 1.067 121.590 120.400 0.206 0.000 2.586 16 D HA 0.030 4.671 4.640 0.002 0.000 0.234 16 D C 1.346 177.816 176.300 0.284 0.000 1.132 16 D CA 1.057 55.157 54.000 0.167 0.000 0.860 16 D CB 1.321 42.182 40.800 0.102 0.000 1.159 16 D HN 0.331 nan 8.370 nan 0.000 0.490 17 G N 2.629 111.576 108.800 0.244 0.000 2.408 17 G HA2 -0.064 3.897 3.960 0.002 0.000 0.215 17 G HA3 -0.064 3.897 3.960 0.002 0.000 0.215 17 G C 0.583 175.751 174.900 0.448 0.000 1.156 17 G CA -0.221 45.057 45.100 0.297 0.000 0.793 17 G HN 0.428 nan 8.290 nan 0.000 0.535 18 L N 1.549 122.974 121.223 0.337 0.000 2.363 18 L HA 0.274 4.615 4.340 0.002 0.000 0.286 18 L C -0.568 176.546 176.870 0.407 0.000 1.106 18 L CA -0.608 54.426 54.840 0.324 0.000 0.859 18 L CB 0.049 42.221 42.059 0.188 0.000 1.223 18 L HN 0.176 nan 8.230 nan 0.000 0.446 19 W N 1.771 123.194 121.300 0.204 0.000 2.497 19 W HA 0.616 5.277 4.660 0.001 0.000 0.359 19 W C 0.267 176.928 176.519 0.235 0.000 1.131 19 W CA -0.653 56.843 57.345 0.251 0.000 1.280 19 W CB 1.281 30.974 29.460 0.389 0.000 1.319 19 W HN 0.397 nan 8.180 nan 0.000 0.626 20 A N 2.093 125.175 122.820 0.436 0.000 2.354 20 A HA 0.660 4.981 4.320 0.002 0.000 0.269 20 A C -1.592 176.212 177.584 0.366 0.000 1.109 20 A CA -0.155 52.065 52.037 0.305 0.000 0.800 20 A CB 0.194 19.299 19.000 0.175 0.000 1.045 20 A HN 0.545 nan 8.150 nan 0.000 0.489 21 F N 1.423 121.409 119.950 0.060 0.000 2.588 21 F HA 0.678 5.205 4.527 0.001 0.000 0.310 21 F C -0.247 175.499 175.800 -0.090 0.000 1.082 21 F CA -0.115 57.847 58.000 -0.063 0.000 0.929 21 F CB 2.057 40.989 39.000 -0.114 0.000 1.254 21 F HN 0.643 nan 8.300 nan 0.000 0.455 22 S N 4.648 119.735 115.700 -1.022 0.000 2.537 22 S HA 0.717 5.188 4.470 0.002 0.000 0.270 22 S C -1.731 172.340 174.600 -0.881 0.000 1.142 22 S CA -0.687 57.076 58.200 -0.729 0.000 0.870 22 S CB 1.098 64.114 63.200 -0.307 0.000 1.112 22 S HN 0.718 nan 8.310 nan 0.000 0.466 23 L N 2.669 123.538 121.223 -0.591 0.000 2.357 23 L HA 0.545 4.887 4.340 0.002 0.000 0.273 23 L C -0.438 176.432 176.870 0.001 0.000 1.080 23 L CA -0.643 53.906 54.840 -0.485 0.000 0.803 23 L CB 0.979 42.639 42.059 -0.665 0.000 1.174 23 L HN 0.594 nan 8.230 nan 0.000 0.443 24 D N 1.219 121.708 120.400 0.148 0.000 2.472 24 D HA 0.239 4.880 4.640 0.002 0.000 0.234 24 D C 0.779 177.231 176.300 0.253 0.000 1.088 24 D CA -0.308 53.862 54.000 0.283 0.000 0.882 24 D CB 0.813 41.804 40.800 0.319 0.000 1.037 24 D HN 0.346 nan 8.370 nan 0.000 0.520 25 R N 1.528 122.159 120.500 0.218 0.000 2.127 25 R HA 0.029 4.370 4.340 0.002 0.000 0.217 25 R C 0.704 177.098 176.300 0.157 0.000 1.074 25 R CA 0.555 56.816 56.100 0.268 0.000 0.991 25 R CB 0.465 30.892 30.300 0.211 0.000 0.895 25 R HN 0.282 nan 8.270 nan 0.000 0.450 26 E N 0.337 120.600 120.200 0.106 0.000 2.479 26 E HA -0.005 4.346 4.350 0.002 0.000 0.193 26 E C -0.226 176.377 176.600 0.004 0.000 1.049 26 E CA -0.082 56.348 56.400 0.050 0.000 0.870 26 E CB -0.213 29.514 29.700 0.044 0.000 0.944 26 E HN 0.082 nan 8.360 nan 0.000 0.492 27 N N -0.396 118.308 118.700 0.007 0.000 2.727 27 N HA -0.211 4.530 4.740 0.002 0.000 0.249 27 N C 0.042 175.495 175.510 -0.095 0.000 1.048 27 N CA 0.634 53.673 53.050 -0.018 0.000 0.714 27 N CB -1.627 36.861 38.487 0.001 0.000 0.959 27 N HN 0.189 nan 8.380 nan 0.000 0.544 28 C N -2.798 116.360 119.300 -0.237 0.000 2.735 28 C HA 0.315 4.776 4.460 0.002 0.000 0.271 28 C C 2.596 177.212 174.990 -0.623 0.000 1.281 28 C CA 0.175 58.987 59.018 -0.344 0.000 1.719 28 C CB -0.664 26.884 27.740 -0.320 0.000 2.024 28 C HN 0.676 nan 8.230 nan 0.000 0.566 29 G N 1.775 110.092 108.800 -0.805 0.000 2.529 29 G HA2 -0.237 3.724 3.960 0.002 0.000 0.219 29 G HA3 -0.237 3.724 3.960 0.002 0.000 0.219 29 G C 1.418 176.101 174.900 -0.362 0.000 1.177 29 G CA 1.146 45.579 45.100 -1.111 0.000 0.773 29 G HN 0.515 nan 8.290 nan 0.000 0.573 30 I N 0.799 121.515 120.570 0.243 0.000 2.202 30 I HA -0.117 4.054 4.170 0.002 0.000 0.242 30 I C 2.340 178.538 176.117 0.134 0.000 1.091 30 I CA 1.175 62.748 61.300 0.455 0.000 1.368 30 I CB -0.244 38.027 38.000 0.452 0.000 1.058 30 I HN 0.044 nan 8.210 nan 0.000 0.410 31 D N 0.714 121.097 120.400 -0.028 0.000 2.158 31 D HA -0.211 4.430 4.640 0.002 0.000 0.197 31 D C 1.876 178.060 176.300 -0.193 0.000 0.995 31 D CA 1.332 55.284 54.000 -0.081 0.000 0.846 31 D CB -0.206 40.540 40.800 -0.089 0.000 0.941 31 D HN 0.529 nan 8.370 nan 0.000 0.456 32 Q N -0.414 119.183 119.800 -0.339 0.000 2.247 32 Q HA 0.280 4.621 4.340 0.002 0.000 0.204 32 Q C -0.183 175.492 176.000 -0.543 0.000 0.872 32 Q CA -0.275 55.324 55.803 -0.339 0.000 0.951 32 Q CB 0.774 29.393 28.738 -0.198 0.000 1.099 32 Q HN 0.099 nan 8.270 nan 0.000 0.501 33 R N -0.402 119.518 120.500 -0.967 0.000 3.336 33 R HA -0.197 4.144 4.340 0.002 0.000 0.260 33 R C -0.171 175.277 176.300 -1.420 0.000 1.032 33 R CA 0.140 54.950 56.100 -2.151 0.000 0.693 33 R CB -1.700 27.564 30.300 -1.727 0.000 1.134 33 R HN 0.395 nan 8.270 nan 0.000 0.433 34 W N 0.166 120.776 121.300 -1.151 0.000 2.303 34 W HA -0.232 4.429 4.660 0.001 0.000 0.287 34 W C 1.856 177.940 176.519 -0.725 0.000 1.213 34 W CA 1.516 58.310 57.345 -0.918 0.000 1.203 34 W CB -0.761 27.952 29.460 -1.245 0.000 1.136 34 W HN 0.712 nan 8.180 nan 0.000 0.547 35 W N 0.185 121.133 121.300 -0.587 0.000 2.721 35 W HA -0.002 4.659 4.660 0.002 0.000 0.245 35 W C 1.284 177.662 176.519 -0.235 0.000 1.276 35 W CA 1.222 58.288 57.345 -0.465 0.000 1.342 35 W CB -1.251 27.571 29.460 -1.063 0.000 1.135 35 W HN -0.031 nan 8.180 nan 0.000 0.654 36 E N 0.739 120.698 120.200 -0.401 0.000 2.340 36 E HA 0.019 4.370 4.350 0.002 0.000 0.194 36 E C 0.731 177.236 176.600 -0.158 0.000 0.996 36 E CA 0.764 57.016 56.400 -0.248 0.000 0.869 36 E CB 0.141 29.608 29.700 -0.388 0.000 0.835 36 E HN 0.264 nan 8.360 nan 0.000 0.493 37 S N -0.287 115.295 115.700 -0.197 0.000 2.627 37 S HA 0.671 5.142 4.470 0.002 0.000 0.283 37 S C -0.292 174.204 174.600 -0.174 0.000 1.127 37 S CA -0.970 57.128 58.200 -0.170 0.000 0.863 37 S CB 1.813 64.892 63.200 -0.202 0.000 1.121 37 S HN 0.084 nan 8.310 nan 0.000 0.479 38 A N 1.570 124.302 122.820 -0.147 0.000 2.567 38 A HA 0.355 4.676 4.320 0.002 0.000 0.240 38 A C 0.404 177.839 177.584 -0.248 0.000 1.053 38 A CA -0.241 51.710 52.037 -0.143 0.000 0.755 38 A CB -0.811 18.122 19.000 -0.113 0.000 0.978 38 A HN 0.809 nan 8.150 nan 0.000 0.507 39 L N 3.271 124.343 121.223 -0.252 0.000 2.559 39 L HA 0.030 4.372 4.340 0.002 0.000 0.274 39 L C 1.336 177.978 176.870 -0.379 0.000 1.205 39 L CA -0.038 54.545 54.840 -0.429 0.000 0.907 39 L CB 0.017 41.900 42.059 -0.293 0.000 1.153 39 L HN 0.922 nan 8.230 nan 0.000 0.490 40 Q N 1.911 121.411 119.800 -0.501 0.000 2.171 40 Q HA 0.226 4.568 4.340 0.002 0.000 0.217 40 Q C -0.109 175.691 176.000 -0.334 0.000 0.995 40 Q CA -0.884 54.710 55.803 -0.348 0.000 0.979 40 Q CB 0.710 29.257 28.738 -0.318 0.000 1.152 40 Q HN 0.401 nan 8.270 nan 0.000 0.525 41 E N -0.425 119.642 120.200 -0.223 0.000 2.365 41 E HA -0.190 4.161 4.350 0.002 0.000 0.237 41 E C -0.897 175.595 176.600 -0.180 0.000 1.238 41 E CA 1.142 57.436 56.400 -0.176 0.000 0.718 41 E CB -1.405 28.195 29.700 -0.166 0.000 1.218 41 E HN 0.580 nan 8.360 nan 0.000 0.387 42 S N -0.250 115.355 115.700 -0.159 0.000 2.646 42 S HA 0.758 5.229 4.470 0.002 0.000 0.276 42 S C 0.099 174.670 174.600 -0.048 0.000 1.222 42 S CA -0.181 57.948 58.200 -0.118 0.000 1.014 42 S CB 0.921 64.061 63.200 -0.099 0.000 0.991 42 S HN 0.395 nan 8.310 nan 0.000 0.533 43 R N 1.001 121.512 120.500 0.019 0.000 2.764 43 R HA 0.777 5.118 4.340 0.002 0.000 0.270 43 R C -1.052 175.348 176.300 0.168 0.000 1.014 43 R CA -0.940 55.197 56.100 0.061 0.000 0.904 43 R CB 0.839 31.136 30.300 -0.005 0.000 1.236 43 R HN 0.641 nan 8.270 nan 0.000 0.466 44 A N 2.266 125.190 122.820 0.173 0.000 2.425 44 A HA 0.531 4.852 4.320 0.002 0.000 0.249 44 A C -0.292 177.474 177.584 0.303 0.000 1.084 44 A CA -0.410 51.762 52.037 0.224 0.000 0.781 44 A CB 0.142 19.246 19.000 0.174 0.000 1.019 44 A HN 0.700 nan 8.150 nan 0.000 0.490 45 I N 0.674 121.424 120.570 0.301 0.000 2.894 45 I HA 0.659 4.830 4.170 0.002 0.000 0.302 45 I C -0.154 176.091 176.117 0.213 0.000 1.188 45 I CA -0.928 60.513 61.300 0.234 0.000 1.014 45 I CB 2.093 40.150 38.000 0.095 0.000 1.242 45 I HN 0.723 nan 8.210 nan 0.000 0.430 46 A N 5.501 128.384 122.820 0.105 0.000 2.292 46 A HA 0.605 4.926 4.320 0.002 0.000 0.319 46 A C -1.007 176.628 177.584 0.084 0.000 1.206 46 A CA -0.450 51.653 52.037 0.109 0.000 0.835 46 A CB 1.224 20.244 19.000 0.034 0.000 1.164 46 A HN 0.735 nan 8.150 nan 0.000 0.505 47 V N 3.366 123.331 119.914 0.085 0.000 2.325 47 V HA 0.771 4.892 4.120 0.002 0.000 0.280 47 V C -3.011 173.085 176.094 0.004 0.000 1.016 47 V CA -1.880 60.389 62.300 -0.052 0.000 0.818 47 V CB 1.770 33.333 31.823 -0.435 0.000 1.019 47 V HN 0.693 nan 8.190 nan 0.000 0.434 48 P HA 0.907 nan 4.420 nan 0.000 0.308 48 P C -0.448 176.854 177.300 0.004 0.000 1.416 48 P CA -0.380 62.719 63.100 -0.000 0.000 1.059 48 P CB 2.351 34.088 31.700 0.061 0.000 1.289 49 G N 0.315 109.131 108.800 0.027 0.000 2.384 49 G HA2 0.319 4.280 3.960 0.002 0.000 0.300 49 G HA3 0.319 4.280 3.960 0.002 0.000 0.300 49 G C -1.259 173.718 174.900 0.128 0.000 1.582 49 G CA -0.556 44.544 45.100 -0.001 0.000 0.875 49 G HN 0.302 nan 8.290 nan 0.000 0.628 50 S N 0.077 115.810 115.700 0.055 0.000 2.562 50 S HA 0.316 4.788 4.470 0.002 0.000 0.281 50 S C 1.269 175.889 174.600 0.034 0.000 1.333 50 S CA 0.239 58.530 58.200 0.151 0.000 1.052 50 S CB 0.519 63.714 63.200 -0.008 0.000 0.884 50 S HN 1.065 nan 8.310 nan 0.000 0.506 51 F N 2.003 122.018 119.950 0.108 0.000 2.456 51 F HA 0.069 4.597 4.527 0.001 0.000 0.298 51 F C 1.534 177.340 175.800 0.010 0.000 1.104 51 F CA 0.463 58.428 58.000 -0.059 0.000 1.435 51 F CB -0.727 38.243 39.000 -0.049 0.000 1.078 51 F HN 0.473 nan 8.300 nan 0.000 0.546 52 N N 1.187 119.644 118.700 -0.405 0.000 2.043 52 N HA -0.194 4.548 4.740 0.002 0.000 0.193 52 N C 0.639 176.181 175.510 0.053 0.000 1.037 52 N CA 1.967 54.949 53.050 -0.113 0.000 0.851 52 N CB -0.442 38.081 38.487 0.059 0.000 1.027 52 N HN 0.383 nan 8.380 nan 0.000 0.422 53 D N 0.327 120.715 120.400 -0.019 0.000 2.349 53 D HA 0.055 4.696 4.640 0.002 0.000 0.214 53 D C 1.528 177.704 176.300 -0.206 0.000 1.063 53 D CA 0.143 54.108 54.000 -0.059 0.000 0.847 53 D CB 0.056 40.838 40.800 -0.029 0.000 0.933 53 D HN 0.271 nan 8.370 nan 0.000 0.513 54 Q N -0.614 118.910 119.800 -0.460 0.000 2.291 54 Q HA -0.060 4.281 4.340 0.002 0.000 0.205 54 Q C 0.486 176.103 176.000 -0.638 0.000 0.970 54 Q CA 0.881 56.270 55.803 -0.692 0.000 0.876 54 Q CB 0.081 28.159 28.738 -1.100 0.000 0.935 54 Q HN 0.340 nan 8.270 nan 0.000 0.455 55 F N -1.365 118.602 119.950 0.028 0.000 2.661 55 F HA 0.424 4.952 4.527 0.001 0.000 0.306 55 F C 0.852 176.678 175.800 0.043 0.000 1.094 55 F CA -0.157 57.869 58.000 0.043 0.000 1.254 55 F CB 0.079 39.123 39.000 0.074 0.000 1.040 55 F HN -0.159 nan 8.300 nan 0.000 0.562 56 A N 1.047 123.943 122.820 0.125 0.000 2.704 56 A HA -0.306 4.015 4.320 0.002 0.000 0.299 56 A C -0.083 177.577 177.584 0.127 0.000 1.507 56 A CA 1.321 53.413 52.037 0.093 0.000 0.776 56 A CB -2.270 16.769 19.000 0.064 0.000 1.027 56 A HN 0.499 nan 8.150 nan 0.000 0.475 57 D N -1.932 118.577 120.400 0.182 0.000 2.492 57 D HA 0.732 5.373 4.640 0.002 0.000 0.248 57 D C 0.962 177.366 176.300 0.173 0.000 1.101 57 D CA 0.345 54.450 54.000 0.175 0.000 0.840 57 D CB 1.269 42.195 40.800 0.209 0.000 1.209 57 D HN 0.482 nan 8.370 nan 0.000 0.524 58 A N 3.418 126.317 122.820 0.132 0.000 1.877 58 A HA -0.165 4.156 4.320 0.002 0.000 0.216 58 A C 1.666 179.355 177.584 0.176 0.000 1.186 58 A CA 1.389 53.504 52.037 0.130 0.000 0.620 58 A CB -0.364 18.693 19.000 0.096 0.000 0.822 58 A HN 0.676 nan 8.150 nan 0.000 0.443 59 D N -0.122 120.380 120.400 0.171 0.000 2.182 59 D HA -0.114 4.527 4.640 0.002 0.000 0.201 59 D C 1.734 178.203 176.300 0.282 0.000 0.986 59 D CA 1.092 55.211 54.000 0.199 0.000 0.847 59 D CB -0.264 40.628 40.800 0.153 0.000 0.942 59 D HN 0.561 nan 8.370 nan 0.000 0.467 60 I N 0.072 120.822 120.570 0.299 0.000 2.480 60 I HA -0.102 4.069 4.170 0.002 0.000 0.251 60 I C 2.501 178.927 176.117 0.516 0.000 1.124 60 I CA 0.324 61.880 61.300 0.427 0.000 1.444 60 I CB -0.020 38.262 38.000 0.469 0.000 1.098 60 I HN -0.129 nan 8.210 nan 0.000 0.428 61 R N 1.532 122.250 120.500 0.364 0.000 2.096 61 R HA -0.130 4.212 4.340 0.002 0.000 0.235 61 R C 1.235 177.754 176.300 0.365 0.000 1.127 61 R CA 1.861 58.143 56.100 0.303 0.000 0.968 61 R CB -0.165 30.243 30.300 0.180 0.000 0.861 61 R HN 0.428 nan 8.270 nan 0.000 0.440 62 N N -0.785 118.113 118.700 0.331 0.000 2.270 62 N HA -0.038 4.703 4.740 0.002 0.000 0.198 62 N C -0.788 174.882 175.510 0.268 0.000 1.117 62 N CA -0.370 52.844 53.050 0.273 0.000 0.845 62 N CB 0.248 38.855 38.487 0.201 0.000 0.980 62 N HN 0.139 nan 8.380 nan 0.000 0.486 63 Y N 2.418 122.879 120.300 0.269 0.000 2.610 63 Y HA 0.186 4.736 4.550 0.001 0.000 0.332 63 Y C -0.127 175.914 175.900 0.236 0.000 1.201 63 Y CA -0.829 57.431 58.100 0.266 0.000 1.465 63 Y CB 0.356 39.035 38.460 0.365 0.000 1.283 63 Y HN -0.020 nan 8.280 nan 0.000 0.563 64 A N 4.773 127.238 122.820 -0.591 0.000 2.319 64 A HA 0.822 5.143 4.320 0.002 0.000 0.310 64 A C 0.068 177.221 177.584 -0.718 0.000 1.152 64 A CA 0.251 52.031 52.037 -0.428 0.000 0.783 64 A CB 0.713 19.579 19.000 -0.223 0.000 1.184 64 A HN 1.508 nan 8.150 nan 0.000 0.474 65 G N 1.601 110.210 108.800 -0.318 0.000 2.291 65 G HA2 0.067 4.028 3.960 0.002 0.000 0.249 65 G HA3 0.067 4.028 3.960 0.002 0.000 0.249 65 G C -1.045 173.935 174.900 0.132 0.000 1.340 65 G CA -0.740 44.281 45.100 -0.133 0.000 1.017 65 G HN 0.844 nan 8.290 nan 0.000 0.470 66 N N 0.106 118.895 118.700 0.149 0.000 2.472 66 N HA 0.513 5.254 4.740 0.002 0.000 0.277 66 N C -0.001 175.504 175.510 -0.008 0.000 1.081 66 N CA -0.149 52.913 53.050 0.019 0.000 0.973 66 N CB 2.392 40.801 38.487 -0.130 0.000 1.105 66 N HN 0.857 nan 8.380 nan 0.000 0.470 67 V N -0.481 119.315 119.914 -0.196 0.000 2.815 67 V HA 0.642 4.763 4.120 0.002 0.000 0.314 67 V C -1.341 174.546 176.094 -0.346 0.000 1.064 67 V CA -0.992 61.093 62.300 -0.357 0.000 0.952 67 V CB 1.093 32.607 31.823 -0.515 0.000 1.020 67 V HN 0.630 nan 8.190 nan 0.000 0.439 68 W N 2.494 123.696 121.300 -0.163 0.000 2.475 68 W HA 0.704 5.365 4.660 0.001 0.000 0.317 68 W C -1.081 175.483 176.519 0.076 0.000 1.046 68 W CA -0.422 56.994 57.345 0.118 0.000 1.215 68 W CB 1.546 31.159 29.460 0.255 0.000 1.335 68 W HN 0.598 nan 8.180 nan 0.000 0.471 69 Y N 2.545 123.158 120.300 0.522 0.000 2.331 69 Y HA 0.392 4.944 4.550 0.003 0.000 0.338 69 Y C 0.229 176.547 175.900 0.697 0.000 0.992 69 Y CA -0.768 57.678 58.100 0.577 0.000 1.121 69 Y CB 1.738 40.455 38.460 0.428 0.000 1.184 69 Y HN 0.320 nan 8.280 nan 0.000 0.469 70 Q N 3.956 124.225 119.800 0.781 0.000 2.359 70 Q HA 0.626 4.968 4.340 0.002 0.000 0.274 70 Q C -1.478 174.730 176.000 0.346 0.000 1.074 70 Q CA -1.064 55.071 55.803 0.554 0.000 0.810 70 Q CB 2.367 31.305 28.738 0.333 0.000 1.342 70 Q HN 0.777 nan 8.270 nan 0.000 0.427 71 R N 2.387 122.905 120.500 0.030 0.000 2.579 71 R HA 0.273 4.614 4.340 0.002 0.000 0.260 71 R C -1.599 174.552 176.300 -0.249 0.000 1.103 71 R CA -0.334 55.556 56.100 -0.349 0.000 0.942 71 R CB 1.872 31.374 30.300 -1.330 0.000 1.251 71 R HN 0.758 nan 8.270 nan 0.000 0.450 72 E N 1.684 121.769 120.200 -0.191 0.000 2.204 72 E HA 0.448 4.799 4.350 0.002 0.000 0.276 72 E C -1.416 175.096 176.600 -0.146 0.000 0.974 72 E CA -0.781 55.535 56.400 -0.139 0.000 0.815 72 E CB 2.658 32.294 29.700 -0.107 0.000 1.119 72 E HN 0.231 nan 8.360 nan 0.000 0.393 73 V N 4.797 124.637 119.914 -0.124 0.000 2.567 73 V HA 0.281 4.402 4.120 0.002 0.000 0.298 73 V C -1.460 174.605 176.094 -0.047 0.000 1.047 73 V CA -0.632 61.632 62.300 -0.060 0.000 0.880 73 V CB 0.776 32.564 31.823 -0.059 0.000 1.009 73 V HN 0.595 nan 8.190 nan 0.000 0.429 74 F N 7.290 127.211 119.950 -0.049 0.000 2.533 74 F HA 0.309 4.837 4.527 0.002 0.000 0.378 74 F C 0.831 176.593 175.800 -0.062 0.000 1.070 74 F CA -0.020 57.952 58.000 -0.046 0.000 1.172 74 F CB 0.447 39.412 39.000 -0.058 0.000 1.085 74 F HN 0.287 nan 8.300 nan 0.000 0.552 75 I N 6.404 127.038 120.570 0.106 0.000 2.648 75 I HA 0.080 4.251 4.170 0.002 0.000 0.284 75 I C -2.088 174.026 176.117 -0.004 0.000 1.153 75 I CA -2.703 58.633 61.300 0.060 0.000 1.426 75 I CB -0.111 37.951 38.000 0.105 0.000 1.381 75 I HN 0.277 nan 8.210 nan 0.000 0.571 76 P HA 0.187 nan 4.420 nan 0.000 0.271 76 P C 0.334 177.541 177.300 -0.155 0.000 1.216 76 P CA -0.302 62.598 63.100 -0.333 0.000 0.776 76 P CB 0.735 31.903 31.700 -0.887 0.000 0.881 77 K N 1.755 122.101 120.400 -0.091 0.000 2.148 77 K HA -0.046 4.275 4.320 0.002 0.000 0.204 77 K C 2.081 178.706 176.600 0.041 0.000 1.050 77 K CA 1.568 57.854 56.287 -0.002 0.000 0.942 77 K CB -0.587 31.910 32.500 -0.005 0.000 0.724 77 K HN 0.601 nan 8.250 nan 0.000 0.446 78 G N -0.153 108.661 108.800 0.023 0.000 2.744 78 G HA2 -0.129 3.832 3.960 0.002 0.000 0.211 78 G HA3 -0.129 3.832 3.960 0.002 0.000 0.211 78 G C -0.466 174.630 174.900 0.327 0.000 1.143 78 G CA -0.185 44.992 45.100 0.128 0.000 0.788 78 G HN 0.152 nan 8.290 nan 0.000 0.534 79 W N 0.591 121.915 121.300 0.039 0.000 2.253 79 W HA 0.737 5.398 4.660 0.002 0.000 0.348 79 W C 0.539 177.082 176.519 0.039 0.000 0.920 79 W CA -1.536 55.834 57.345 0.042 0.000 1.518 79 W CB 0.311 29.800 29.460 0.048 0.000 1.446 79 W HN 0.112 nan 8.180 nan 0.000 0.361 80 A N 0.924 123.877 122.820 0.221 0.000 2.141 80 A HA 0.460 4.781 4.320 0.002 0.000 0.201 80 A C 1.543 179.180 177.584 0.089 0.000 1.344 80 A CA 0.770 52.890 52.037 0.138 0.000 0.971 80 A CB 0.193 19.253 19.000 0.100 0.000 1.035 80 A HN 0.459 nan 8.150 nan 0.000 0.480 81 G N -0.815 108.028 108.800 0.073 0.000 3.829 81 G HA2 0.395 4.357 3.960 0.002 0.000 0.279 81 G HA3 0.395 4.357 3.960 0.002 0.000 0.279 81 G C 0.108 175.027 174.900 0.033 0.000 1.008 81 G CA -0.046 45.079 45.100 0.042 0.000 0.840 81 G HN 0.209 nan 8.290 nan 0.000 0.474 82 Q N 0.370 120.193 119.800 0.038 0.000 2.317 82 Q HA 0.553 4.894 4.340 0.002 0.000 0.229 82 Q C 0.396 176.385 176.000 -0.018 0.000 0.984 82 Q CA -0.571 55.230 55.803 -0.003 0.000 0.911 82 Q CB 0.772 29.472 28.738 -0.063 0.000 1.217 82 Q HN 0.231 nan 8.270 nan 0.000 0.501 83 R N 1.118 121.608 120.500 -0.017 0.000 2.401 83 R HA 0.301 4.642 4.340 0.002 0.000 0.299 83 R C -0.966 175.227 176.300 -0.178 0.000 1.064 83 R CA 0.397 56.481 56.100 -0.025 0.000 1.000 83 R CB -0.202 30.165 30.300 0.112 0.000 0.973 83 R HN 0.569 nan 8.270 nan 0.000 0.438 84 I N 4.933 125.419 120.570 -0.140 0.000 2.378 84 I HA 0.334 4.505 4.170 0.002 0.000 0.291 84 I C -0.751 175.262 176.117 -0.175 0.000 0.992 84 I CA -1.144 60.060 61.300 -0.160 0.000 1.154 84 I CB 1.991 39.999 38.000 0.013 0.000 1.315 84 I HN 0.237 nan 8.210 nan 0.000 0.448 85 V N 6.542 126.290 119.914 -0.277 0.000 2.487 85 V HA 0.357 4.478 4.120 0.002 0.000 0.298 85 V C -0.405 175.681 176.094 -0.013 0.000 1.028 85 V CA -0.729 61.389 62.300 -0.304 0.000 0.860 85 V CB 2.064 33.308 31.823 -0.964 0.000 0.991 85 V HN 0.423 nan 8.190 nan 0.000 0.427 86 L N 5.735 126.989 121.223 0.052 0.000 2.265 86 L HA 0.618 4.960 4.340 0.002 0.000 0.288 86 L C -0.081 176.841 176.870 0.087 0.000 1.058 86 L CA 0.070 54.968 54.840 0.097 0.000 0.809 86 L CB 0.763 42.923 42.059 0.169 0.000 1.179 86 L HN 0.785 nan 8.230 nan 0.000 0.429 87 R N 4.580 125.059 120.500 -0.034 0.000 2.561 87 R HA 0.551 4.892 4.340 0.002 0.000 0.297 87 R C -1.824 174.228 176.300 -0.413 0.000 0.969 87 R CA -0.474 55.573 56.100 -0.087 0.000 0.879 87 R CB 1.005 31.325 30.300 0.034 0.000 1.178 87 R HN 0.531 nan 8.270 nan 0.000 0.445 88 F N 3.394 123.049 119.950 -0.491 0.000 2.427 88 F HA 0.256 4.784 4.527 0.002 0.000 0.348 88 F C 0.413 175.906 175.800 -0.512 0.000 1.125 88 F CA -0.655 56.992 58.000 -0.589 0.000 0.989 88 F CB 2.119 40.482 39.000 -1.061 0.000 1.165 88 F HN 0.658 nan 8.300 nan 0.000 0.442 89 D N 1.988 122.288 120.400 -0.167 0.000 2.219 89 D HA 0.154 4.795 4.640 0.002 0.000 0.205 89 D C 0.313 176.588 176.300 -0.042 0.000 0.970 89 D CA 0.868 54.807 54.000 -0.101 0.000 0.851 89 D CB 0.250 40.997 40.800 -0.090 0.000 0.943 89 D HN 0.441 nan 8.370 nan 0.000 0.488 90 A N -0.280 122.517 122.820 -0.039 0.000 2.565 90 A HA 0.530 4.851 4.320 0.002 0.000 0.298 90 A C -1.681 175.897 177.584 -0.010 0.000 1.062 90 A CA -0.693 51.355 52.037 0.019 0.000 0.723 90 A CB 1.341 20.373 19.000 0.053 0.000 1.282 90 A HN -0.065 nan 8.150 nan 0.000 0.400 91 V N 2.167 122.115 119.914 0.056 0.000 2.443 91 V HA 0.444 4.565 4.120 0.002 0.000 0.293 91 V C 0.194 176.186 176.094 -0.169 0.000 1.021 91 V CA -0.379 61.887 62.300 -0.058 0.000 0.848 91 V CB 1.831 33.678 31.823 0.040 0.000 0.998 91 V HN 0.937 nan 8.190 nan 0.000 0.424 92 T N 4.996 119.307 114.554 -0.405 0.000 2.799 92 T HA 0.302 4.653 4.350 0.002 0.000 0.296 92 T C 0.897 175.350 174.700 -0.412 0.000 0.947 92 T CA 0.782 62.531 62.100 -0.584 0.000 1.141 92 T CB -0.153 68.166 68.868 -0.915 0.000 0.891 92 T HN 1.022 nan 8.240 nan 0.000 0.533 93 H N 0.904 119.873 119.070 -0.167 0.000 4.884 93 H HA -0.270 4.287 4.556 0.002 0.000 0.061 93 H C -0.096 175.234 175.328 0.004 0.000 0.590 93 H CA 2.019 58.028 56.048 -0.065 0.000 0.961 93 H CB -0.775 28.962 29.762 -0.041 0.000 0.443 93 H HN 0.707 nan 8.280 nan 0.000 0.794 94 Y N 0.743 121.019 120.300 -0.041 0.000 2.442 94 Y HA 0.538 5.089 4.550 0.002 0.000 0.330 94 Y C -0.730 175.060 175.900 -0.184 0.000 1.100 94 Y CA -0.067 57.949 58.100 -0.140 0.000 1.034 94 Y CB 1.966 40.346 38.460 -0.134 0.000 1.285 94 Y HN 0.515 nan 8.280 nan 0.000 0.440 95 G N 5.074 113.324 108.800 -0.917 0.000 2.542 95 G HA2 0.520 4.481 3.960 0.002 0.000 0.311 95 G HA3 0.520 4.481 3.960 0.002 0.000 0.311 95 G C -2.120 172.125 174.900 -1.092 0.000 1.298 95 G CA -1.050 43.571 45.100 -0.798 0.000 0.973 95 G HN 0.573 nan 8.290 nan 0.000 0.487 96 K N 1.797 121.726 120.400 -0.785 0.000 2.463 96 K HA 0.570 4.891 4.320 0.002 0.000 0.255 96 K C -1.217 174.729 176.600 -1.091 0.000 0.942 96 K CA -0.516 55.253 56.287 -0.864 0.000 0.814 96 K CB 2.111 34.219 32.500 -0.653 0.000 1.122 96 K HN 0.277 nan 8.250 nan 0.000 0.425 97 V N 4.751 124.068 119.914 -0.994 0.000 2.459 97 V HA 0.521 4.642 4.120 0.002 0.000 0.295 97 V C -0.592 175.021 176.094 -0.801 0.000 1.029 97 V CA -0.744 61.160 62.300 -0.660 0.000 0.874 97 V CB 1.182 32.853 31.823 -0.253 0.000 0.985 97 V HN 0.685 nan 8.190 nan 0.000 0.438 98 W N 2.559 123.861 121.300 0.003 0.000 2.736 98 W HA 0.668 5.329 4.660 0.002 0.000 0.335 98 W C -1.082 175.493 176.519 0.094 0.000 1.059 98 W CA -0.787 56.529 57.345 -0.048 0.000 1.226 98 W CB 2.141 31.517 29.460 -0.140 0.000 1.416 98 W HN 0.233 nan 8.180 nan 0.000 0.505 99 V N 3.139 123.216 119.914 0.272 0.000 2.284 99 V HA 0.057 4.179 4.120 0.002 0.000 0.274 99 V C -0.421 175.810 176.094 0.228 0.000 1.023 99 V CA -0.863 61.578 62.300 0.235 0.000 0.808 99 V CB 0.315 32.249 31.823 0.186 0.000 1.035 99 V HN 0.731 nan 8.190 nan 0.000 0.445 100 N N 4.673 123.520 118.700 0.244 0.000 2.671 100 N HA -0.237 4.504 4.740 0.002 0.000 0.261 100 N C 0.342 175.996 175.510 0.239 0.000 1.053 100 N CA 0.975 54.146 53.050 0.202 0.000 0.732 100 N CB -1.368 37.200 38.487 0.136 0.000 0.887 100 N HN 0.960 nan 8.380 nan 0.000 0.546 101 N N -2.720 116.208 118.700 0.381 0.000 2.776 101 N HA -0.280 4.462 4.740 0.002 0.000 0.250 101 N C -0.719 174.999 175.510 0.347 0.000 1.112 101 N CA 0.517 53.847 53.050 0.466 0.000 0.733 101 N CB -0.445 38.194 38.487 0.253 0.000 1.097 101 N HN 0.564 nan 8.380 nan 0.000 0.558 102 Q N 1.729 121.678 119.800 0.248 0.000 2.347 102 Q HA 0.283 4.624 4.340 0.002 0.000 0.265 102 Q C -0.882 175.097 176.000 -0.036 0.000 1.024 102 Q CA -0.481 55.333 55.803 0.017 0.000 0.731 102 Q CB 1.143 29.737 28.738 -0.239 0.000 1.245 102 Q HN 0.281 nan 8.270 nan 0.000 0.472 103 E N 2.651 122.829 120.200 -0.038 0.000 2.351 103 E HA 0.128 4.479 4.350 0.002 0.000 0.266 103 E C 0.178 176.595 176.600 -0.306 0.000 1.031 103 E CA 0.090 56.331 56.400 -0.265 0.000 0.911 103 E CB 0.594 30.157 29.700 -0.227 0.000 0.986 103 E HN 0.556 nan 8.360 nan 0.000 0.446 104 V N 2.055 121.774 119.914 -0.325 0.000 3.484 104 V HA 0.295 4.416 4.120 0.002 0.000 0.252 104 V C 0.493 176.504 176.094 -0.138 0.000 1.282 104 V CA 0.492 62.675 62.300 -0.195 0.000 1.104 104 V CB -0.548 31.222 31.823 -0.088 0.000 0.868 104 V HN 0.747 nan 8.190 nan 0.000 0.457 105 M N -0.965 118.495 119.600 -0.234 0.000 2.694 105 M HA 0.708 5.189 4.480 0.002 0.000 0.276 105 M C -2.011 174.070 176.300 -0.365 0.000 1.167 105 M CA -0.457 54.727 55.300 -0.194 0.000 0.849 105 M CB 2.492 35.077 32.600 -0.025 0.000 1.705 105 M HN 0.026 nan 8.290 nan 0.000 0.504 106 E N 0.383 120.364 120.200 -0.365 0.000 2.331 106 E HA 0.597 4.948 4.350 0.002 0.000 0.275 106 E C -2.036 174.228 176.600 -0.560 0.000 0.895 106 E CA -0.712 55.369 56.400 -0.531 0.000 0.753 106 E CB 2.953 32.460 29.700 -0.321 0.000 1.216 106 E HN 0.775 nan 8.360 nan 0.000 0.434 107 H N 1.125 119.613 119.070 -0.969 0.000 3.029 107 H HA 0.278 4.835 4.556 0.002 0.000 0.358 107 H C -1.683 173.356 175.328 -0.482 0.000 1.129 107 H CA -0.513 55.034 56.048 -0.835 0.000 1.230 107 H CB 1.738 30.547 29.762 -1.588 0.000 1.827 107 H HN 0.224 nan 8.280 nan 0.000 0.530 108 Q N 2.727 122.063 119.800 -0.774 0.000 2.331 108 Q HA 0.612 4.953 4.340 0.002 0.000 0.267 108 Q C -0.826 174.839 176.000 -0.558 0.000 1.006 108 Q CA 0.175 55.733 55.803 -0.409 0.000 0.818 108 Q CB 1.622 30.263 28.738 -0.161 0.000 1.276 108 Q HN 1.050 nan 8.270 nan 0.000 0.450 109 G N 1.674 110.369 108.800 -0.175 0.000 3.305 109 G HA2 0.151 4.112 3.960 0.002 0.000 0.649 109 G HA3 0.151 4.112 3.960 0.002 0.000 0.649 109 G C 0.152 175.143 174.900 0.152 0.000 1.255 109 G CA -0.328 44.801 45.100 0.048 0.000 1.137 109 G HN 0.798 nan 8.290 nan 0.000 0.535 110 G N 0.089 108.896 108.800 0.012 0.000 3.088 110 G HA2 0.349 4.310 3.960 0.002 0.000 0.212 110 G HA3 0.349 4.310 3.960 0.002 0.000 0.212 110 G C 0.619 175.137 174.900 -0.638 0.000 1.173 110 G CA 0.749 45.608 45.100 -0.402 0.000 0.779 110 G HN 0.710 nan 8.290 nan 0.000 0.540 111 Y N 0.521 120.959 120.300 0.230 0.000 2.675 111 Y HA 0.275 4.826 4.550 0.002 0.000 0.248 111 Y C 0.779 176.802 175.900 0.205 0.000 1.161 111 Y CA -0.499 57.735 58.100 0.223 0.000 1.203 111 Y CB 0.371 38.994 38.460 0.272 0.000 1.262 111 Y HN 0.139 nan 8.280 nan 0.000 0.544 112 T N -2.548 112.183 114.554 0.295 0.000 2.909 112 T HA 0.571 4.922 4.350 0.002 0.000 0.299 112 T C -3.253 171.521 174.700 0.124 0.000 1.073 112 T CA -2.678 59.555 62.100 0.222 0.000 0.999 112 T CB 2.847 71.861 68.868 0.243 0.000 1.098 112 T HN -0.354 nan 8.240 nan 0.000 0.477 113 P HA 0.500 nan 4.420 nan 0.000 0.272 113 P C -0.973 176.289 177.300 -0.064 0.000 1.230 113 P CA -0.485 62.579 63.100 -0.060 0.000 0.788 113 P CB 0.121 31.801 31.700 -0.033 0.000 0.949 114 F N -1.318 118.517 119.950 -0.191 0.000 2.581 114 F HA 0.710 5.238 4.527 0.002 0.000 0.311 114 F C -0.667 175.135 175.800 0.003 0.000 1.113 114 F CA -1.107 56.770 58.000 -0.204 0.000 0.935 114 F CB 1.904 40.615 39.000 -0.481 0.000 1.232 114 F HN 0.325 nan 8.300 nan 0.000 0.445 115 E N 2.444 122.731 120.200 0.146 0.000 2.383 115 E HA 0.877 5.228 4.350 0.002 0.000 0.275 115 E C -1.969 174.690 176.600 0.099 0.000 0.918 115 E CA -1.515 54.950 56.400 0.107 0.000 0.764 115 E CB 2.434 32.177 29.700 0.073 0.000 1.252 115 E HN 1.131 nan 8.360 nan 0.000 0.449 116 A N 1.899 124.769 122.820 0.083 0.000 2.549 116 A HA 0.427 4.748 4.320 0.002 0.000 0.297 116 A C -1.499 176.107 177.584 0.038 0.000 1.061 116 A CA -0.795 51.282 52.037 0.068 0.000 0.690 116 A CB 1.779 20.843 19.000 0.106 0.000 1.287 116 A HN 0.820 nan 8.150 nan 0.000 0.402 117 D N 0.923 121.341 120.400 0.029 0.000 2.383 117 D HA 0.283 4.924 4.640 0.002 0.000 0.252 117 D C 0.844 177.208 176.300 0.106 0.000 1.166 117 D CA 0.636 54.648 54.000 0.021 0.000 0.879 117 D CB 1.094 41.911 40.800 0.029 0.000 1.164 117 D HN 0.856 nan 8.370 nan 0.000 0.462 118 V N 0.737 120.715 119.914 0.106 0.000 3.380 118 V HA 0.121 4.242 4.120 0.002 0.000 0.307 118 V C 1.460 177.613 176.094 0.099 0.000 1.434 118 V CA 0.365 62.790 62.300 0.208 0.000 1.075 118 V CB -0.294 31.672 31.823 0.239 0.000 0.954 118 V HN 0.596 nan 8.190 nan 0.000 0.444 119 T N 2.029 116.591 114.554 0.013 0.000 2.649 119 T HA -0.144 4.207 4.350 0.002 0.000 0.268 119 T C -0.093 174.547 174.700 -0.099 0.000 1.036 119 T CA 2.722 64.811 62.100 -0.019 0.000 1.157 119 T CB -1.500 67.353 68.868 -0.025 0.000 0.861 119 T HN 0.540 nan 8.240 nan 0.000 0.445 120 P HA -0.010 nan 4.420 nan 0.000 0.221 120 P C 0.520 177.578 177.300 -0.404 0.000 1.150 120 P CA 0.930 63.760 63.100 -0.450 0.000 0.800 120 P CB -0.146 31.086 31.700 -0.779 0.000 0.787 121 Y N -2.381 117.960 120.300 0.068 0.000 2.458 121 Y HA 0.310 4.861 4.550 0.002 0.000 0.256 121 Y C 0.897 176.844 175.900 0.077 0.000 1.159 121 Y CA -0.349 57.797 58.100 0.077 0.000 1.261 121 Y CB 0.048 38.561 38.460 0.088 0.000 1.119 121 Y HN -0.240 nan 8.280 nan 0.000 0.524 122 V N 1.404 121.412 119.914 0.157 0.000 2.656 122 V HA 0.485 4.606 4.120 0.002 0.000 0.307 122 V C -0.857 175.291 176.094 0.090 0.000 1.051 122 V CA -1.203 61.175 62.300 0.129 0.000 0.893 122 V CB 2.049 33.960 31.823 0.147 0.000 0.999 122 V HN 0.038 nan 8.190 nan 0.000 0.426 123 I N 5.716 126.333 120.570 0.077 0.000 2.339 123 I HA 0.562 4.733 4.170 0.002 0.000 0.290 123 I C 0.658 176.820 176.117 0.075 0.000 0.994 123 I CA -0.543 60.797 61.300 0.066 0.000 1.191 123 I CB 1.769 39.800 38.000 0.052 0.000 1.343 123 I HN 0.717 nan 8.210 nan 0.000 0.458 124 A N 4.627 127.500 122.820 0.089 0.000 2.492 124 A HA 0.481 4.802 4.320 0.002 0.000 0.254 124 A C 1.191 178.828 177.584 0.088 0.000 1.091 124 A CA 0.728 52.826 52.037 0.102 0.000 0.768 124 A CB -0.263 18.809 19.000 0.120 0.000 1.028 124 A HN 1.237 nan 8.150 nan 0.000 0.498 125 G N 1.782 110.642 108.800 0.100 0.000 2.175 125 G HA2 -0.171 3.790 3.960 0.002 0.000 0.244 125 G HA3 -0.171 3.790 3.960 0.002 0.000 0.244 125 G C 0.197 175.223 174.900 0.209 0.000 0.982 125 G CA 0.434 45.616 45.100 0.136 0.000 0.641 125 G HN 0.727 nan 8.290 nan 0.000 0.527 126 K N 0.357 120.824 120.400 0.112 0.000 2.221 126 K HA 0.664 4.985 4.320 0.002 0.000 0.243 126 K C -0.250 176.204 176.600 -0.243 0.000 0.968 126 K CA -0.449 55.825 56.287 -0.020 0.000 0.846 126 K CB 1.751 34.239 32.500 -0.019 0.000 1.141 126 K HN 0.168 nan 8.250 nan 0.000 0.434 127 S N 1.046 116.403 115.700 -0.572 0.000 2.475 127 S HA 0.368 4.840 4.470 0.002 0.000 0.281 127 S C -0.352 174.084 174.600 -0.272 0.000 1.198 127 S CA -0.739 57.066 58.200 -0.658 0.000 1.063 127 S CB 0.136 62.733 63.200 -1.006 0.000 0.972 127 S HN 0.354 nan 8.310 nan 0.000 0.486 128 V N 3.755 123.574 119.914 -0.158 0.000 2.715 128 V HA 0.686 4.807 4.120 0.002 0.000 0.310 128 V C -0.139 175.938 176.094 -0.029 0.000 1.054 128 V CA -1.275 60.998 62.300 -0.045 0.000 0.928 128 V CB 1.563 33.407 31.823 0.034 0.000 1.007 128 V HN 0.924 nan 8.190 nan 0.000 0.437 129 R N 3.739 124.253 120.500 0.024 0.000 2.254 129 R HA 0.563 4.904 4.340 0.002 0.000 0.318 129 R C -1.182 175.201 176.300 0.139 0.000 1.031 129 R CA -0.669 55.463 56.100 0.052 0.000 0.905 129 R CB 0.970 31.308 30.300 0.063 0.000 1.050 129 R HN 0.799 nan 8.270 nan 0.000 0.456 130 I N 4.193 124.846 120.570 0.138 0.000 2.339 130 I HA 0.252 4.423 4.170 0.002 0.000 0.290 130 I C -0.247 176.126 176.117 0.426 0.000 0.994 130 I CA -0.409 61.053 61.300 0.271 0.000 1.191 130 I CB 1.743 39.873 38.000 0.215 0.000 1.343 130 I HN 0.618 nan 8.210 nan 0.000 0.458 131 T N 5.746 120.655 114.554 0.590 0.000 2.841 131 T HA 0.657 5.008 4.350 0.002 0.000 0.283 131 T C -0.272 174.971 174.700 0.904 0.000 1.000 131 T CA -0.489 62.089 62.100 0.797 0.000 0.977 131 T CB 2.489 71.850 68.868 0.822 0.000 0.979 131 T HN 0.243 nan 8.240 nan 0.000 0.446 132 V N 1.690 122.114 119.914 0.849 0.000 2.656 132 V HA 0.491 4.612 4.120 0.002 0.000 0.307 132 V C -0.303 176.062 176.094 0.451 0.000 1.051 132 V CA -0.993 61.598 62.300 0.485 0.000 0.893 132 V CB 1.895 33.885 31.823 0.278 0.000 0.999 132 V HN 1.082 nan 8.190 nan 0.000 0.426 133 C N 5.903 125.228 119.300 0.042 0.000 2.264 133 C HA 0.770 5.231 4.460 0.002 0.000 0.324 133 C C -0.132 174.738 174.990 -0.200 0.000 1.267 133 C CA -0.160 58.616 59.018 -0.403 0.000 1.618 133 C CB -0.144 27.311 27.740 -0.475 0.000 2.278 133 C HN 0.718 nan 8.230 nan 0.000 0.499 134 V N 6.815 126.663 119.914 -0.110 0.000 2.417 134 V HA 0.426 4.547 4.120 0.002 0.000 0.291 134 V C -0.129 176.010 176.094 0.076 0.000 1.024 134 V CA -0.349 61.971 62.300 0.034 0.000 0.861 134 V CB 1.626 33.553 31.823 0.174 0.000 0.985 134 V HN 0.891 nan 8.190 nan 0.000 0.436 135 N N 3.071 121.871 118.700 0.168 0.000 2.342 135 N HA 0.391 5.132 4.740 0.002 0.000 0.293 135 N C 0.520 176.140 175.510 0.182 0.000 1.026 135 N CA -0.607 52.526 53.050 0.139 0.000 0.857 135 N CB 1.461 39.980 38.487 0.053 0.000 1.256 135 N HN 0.647 nan 8.380 nan 0.000 0.484 136 N N 1.665 120.480 118.700 0.192 0.000 2.197 136 N HA 0.055 4.796 4.740 0.002 0.000 0.201 136 N C -0.757 174.869 175.510 0.194 0.000 1.148 136 N CA 0.008 53.232 53.050 0.289 0.000 0.883 136 N CB -0.019 38.647 38.487 0.298 0.000 1.012 136 N HN 0.574 nan 8.380 nan 0.000 0.507 137 E N 0.837 121.049 120.200 0.020 0.000 2.414 137 E HA 0.160 4.511 4.350 0.002 0.000 0.263 137 E C -0.445 176.038 176.600 -0.194 0.000 1.000 137 E CA 0.239 56.579 56.400 -0.099 0.000 0.914 137 E CB 0.949 30.578 29.700 -0.118 0.000 0.948 137 E HN 0.250 nan 8.360 nan 0.000 0.444 138 L N 3.199 124.267 121.223 -0.259 0.000 2.362 138 L HA 0.440 4.781 4.340 0.002 0.000 0.271 138 L C -0.110 176.579 176.870 -0.301 0.000 1.002 138 L CA -0.945 53.691 54.840 -0.339 0.000 0.818 138 L CB 1.387 43.187 42.059 -0.433 0.000 1.298 138 L HN 0.639 nan 8.230 nan 0.000 0.420 139 N N -0.466 118.070 118.700 -0.273 0.000 3.229 139 N HA 0.266 5.007 4.740 0.002 0.000 0.315 139 N C -0.058 175.311 175.510 -0.236 0.000 1.520 139 N CA -0.902 51.999 53.050 -0.248 0.000 0.769 139 N CB 0.291 38.720 38.487 -0.097 0.000 1.766 139 N HN 0.510 nan 8.380 nan 0.000 0.618 140 W N -0.747 120.537 121.300 -0.027 0.000 2.392 140 W HA -0.032 4.630 4.660 0.002 0.000 0.279 140 W C 1.354 177.883 176.519 0.017 0.000 1.225 140 W CA 0.580 57.920 57.345 -0.007 0.000 1.233 140 W CB 0.080 29.545 29.460 0.008 0.000 1.122 140 W HN 0.456 nan 8.180 nan 0.000 0.561 141 Q N -0.866 119.059 119.800 0.208 0.000 2.432 141 Q HA 0.068 4.409 4.340 0.002 0.000 0.205 141 Q C 0.850 176.915 176.000 0.109 0.000 0.945 141 Q CA 0.717 56.617 55.803 0.161 0.000 0.924 141 Q CB -0.504 28.294 28.738 0.101 0.000 1.016 141 Q HN -0.088 nan 8.270 nan 0.000 0.503 142 T N 0.231 114.803 114.554 0.029 0.000 2.902 142 T HA 0.442 4.794 4.350 0.002 0.000 0.280 142 T C -0.371 174.328 174.700 -0.003 0.000 0.992 142 T CA -0.383 61.696 62.100 -0.034 0.000 1.015 142 T CB 0.588 69.365 68.868 -0.151 0.000 1.044 142 T HN -0.076 nan 8.240 nan 0.000 0.520 143 I N 4.445 125.023 120.570 0.013 0.000 2.418 143 I HA 0.362 4.533 4.170 0.002 0.000 0.287 143 I C -2.115 174.036 176.117 0.056 0.000 1.008 143 I CA -2.970 58.371 61.300 0.069 0.000 1.104 143 I CB 1.467 39.555 38.000 0.147 0.000 1.264 143 I HN 0.420 nan 8.210 nan 0.000 0.438 144 P HA 0.366 nan 4.420 nan 0.000 0.276 144 P C -2.776 174.369 177.300 -0.259 0.000 1.252 144 P CA -1.465 61.571 63.100 -0.108 0.000 0.802 144 P CB 0.013 31.611 31.700 -0.170 0.000 1.035 145 P HA 0.383 nan 4.420 nan 0.000 0.276 145 P C -0.039 176.866 177.300 -0.658 0.000 1.261 145 P CA 0.186 62.984 63.100 -0.504 0.000 0.800 145 P CB 0.589 31.917 31.700 -0.621 0.000 1.066 146 G N -0.661 107.646 108.800 -0.821 0.000 2.550 146 G HA2 0.615 4.576 3.960 0.002 0.000 0.293 146 G HA3 0.615 4.576 3.960 0.002 0.000 0.293 146 G C -1.835 172.622 174.900 -0.738 0.000 1.402 146 G CA -0.847 43.680 45.100 -0.955 0.000 0.784 146 G HN 0.379 nan 8.290 nan 0.000 0.482 147 M N 0.797 120.102 119.600 -0.492 0.000 2.327 147 M HA 0.529 5.010 4.480 0.002 0.000 0.298 147 M C -0.657 175.542 176.300 -0.170 0.000 1.065 147 M CA -1.053 54.104 55.300 -0.238 0.000 0.916 147 M CB 2.407 34.981 32.600 -0.042 0.000 1.630 147 M HN 0.526 nan 8.290 nan 0.000 0.442 148 V N 4.432 124.272 119.914 -0.123 0.000 2.398 148 V HA 0.630 4.751 4.120 0.002 0.000 0.286 148 V C -1.186 174.871 176.094 -0.061 0.000 1.026 148 V CA -0.431 61.810 62.300 -0.099 0.000 0.868 148 V CB 1.226 32.983 31.823 -0.111 0.000 0.982 148 V HN 0.776 nan 8.190 nan 0.000 0.443 149 I N 5.882 126.419 120.570 -0.054 0.000 2.354 149 I HA 0.453 4.624 4.170 0.002 0.000 0.292 149 I C 0.604 176.699 176.117 -0.036 0.000 0.989 149 I CA 0.088 61.367 61.300 -0.034 0.000 1.188 149 I CB 2.228 40.212 38.000 -0.026 0.000 1.342 149 I HN 0.848 nan 8.210 nan 0.000 0.457 150 T N 1.860 116.397 114.554 -0.028 0.000 2.728 150 T HA 0.405 4.756 4.350 0.002 0.000 0.296 150 T C -0.161 174.529 174.700 -0.016 0.000 0.940 150 T CA -1.030 61.054 62.100 -0.025 0.000 1.013 150 T CB 0.495 69.349 68.868 -0.023 0.000 0.912 150 T HN 0.562 nan 8.240 nan 0.000 0.484 151 D N 2.415 122.807 120.400 -0.014 0.000 2.372 151 D HA 0.005 4.646 4.640 0.002 0.000 0.243 151 D C 1.046 177.344 176.300 -0.004 0.000 1.297 151 D CA -0.636 53.359 54.000 -0.007 0.000 0.958 151 D CB 0.636 41.434 40.800 -0.004 0.000 1.114 151 D HN 0.668 nan 8.370 nan 0.000 0.496 152 E N -0.452 119.747 120.200 -0.001 0.000 2.268 152 E HA -0.160 4.191 4.350 0.002 0.000 0.195 152 E C 0.981 177.583 176.600 0.002 0.000 0.995 152 E CA 0.919 57.319 56.400 0.000 0.000 0.836 152 E CB -0.385 29.315 29.700 0.001 0.000 0.763 152 E HN 0.439 nan 8.360 nan 0.000 0.491 153 N N -0.318 118.384 118.700 0.004 0.000 2.415 153 N HA 0.035 4.777 4.740 0.002 0.000 0.176 153 N C 1.195 176.710 175.510 0.007 0.000 1.042 153 N CA 1.022 54.077 53.050 0.007 0.000 0.902 153 N CB 0.865 39.359 38.487 0.011 0.000 0.986 153 N HN 0.308 nan 8.380 nan 0.000 0.447 154 G N 0.037 108.839 108.800 0.004 0.000 2.284 154 G HA2 -0.248 3.713 3.960 0.002 0.000 0.201 154 G HA3 -0.248 3.713 3.960 0.002 0.000 0.201 154 G C 0.043 174.942 174.900 -0.002 0.000 0.998 154 G CA 0.038 45.139 45.100 0.002 0.000 0.651 154 G HN 0.511 nan 8.290 nan 0.000 0.489 155 K N 1.124 121.524 120.400 0.000 0.000 2.126 155 K HA 0.658 4.979 4.320 0.002 0.000 0.257 155 K C -0.190 176.392 176.600 -0.030 0.000 1.007 155 K CA -0.591 55.692 56.287 -0.007 0.000 0.928 155 K CB 1.073 33.580 32.500 0.011 0.000 1.013 155 K HN 0.115 nan 8.250 nan 0.000 0.473 156 K N 1.517 121.880 120.400 -0.063 0.000 2.205 156 K HA 0.124 4.445 4.320 0.002 0.000 0.279 156 K C -0.722 175.827 176.600 -0.085 0.000 1.027 156 K CA -0.596 55.640 56.287 -0.086 0.000 0.932 156 K CB 1.271 33.694 32.500 -0.129 0.000 1.032 156 K HN 0.584 nan 8.250 nan 0.000 0.466 157 K N 2.235 122.594 120.400 -0.068 0.000 2.397 157 K HA 0.163 4.484 4.320 0.002 0.000 0.253 157 K C -1.098 175.460 176.600 -0.070 0.000 0.932 157 K CA -0.797 55.456 56.287 -0.058 0.000 0.795 157 K CB 1.678 34.157 32.500 -0.036 0.000 1.159 157 K HN 0.263 nan 8.250 nan 0.000 0.424 158 Q N 1.922 121.684 119.800 -0.064 0.000 2.293 158 Q HA 0.335 4.676 4.340 0.002 0.000 0.251 158 Q C -1.185 174.772 176.000 -0.071 0.000 0.930 158 Q CA 0.101 55.865 55.803 -0.066 0.000 0.893 158 Q CB 1.610 30.320 28.738 -0.046 0.000 1.215 158 Q HN 0.634 nan 8.270 nan 0.000 0.425 159 S N 3.568 119.188 115.700 -0.134 0.000 2.526 159 S HA 0.851 5.322 4.470 0.002 0.000 0.293 159 S C -1.755 172.588 174.600 -0.428 0.000 1.092 159 S CA -0.491 57.546 58.200 -0.271 0.000 0.980 159 S CB 0.396 63.475 63.200 -0.202 0.000 1.048 159 S HN 0.581 nan 8.310 nan 0.000 0.483 160 Y N 0.558 120.416 120.300 -0.737 0.000 2.670 160 Y HA 0.697 5.248 4.550 0.002 0.000 0.334 160 Y C -0.946 174.369 175.900 -0.976 0.000 1.185 160 Y CA -1.276 56.115 58.100 -1.181 0.000 1.053 160 Y CB 0.506 38.450 38.460 -0.861 0.000 1.298 160 Y HN 0.394 nan 8.280 nan 0.000 0.459 161 F N 0.612 120.441 119.950 -0.202 0.000 2.729 161 F HA 0.267 4.795 4.527 0.002 0.000 0.315 161 F C 0.392 176.140 175.800 -0.087 0.000 1.102 161 F CA -0.847 57.050 58.000 -0.172 0.000 1.204 161 F CB -0.185 38.749 39.000 -0.111 0.000 1.052 161 F HN 0.578 nan 8.300 nan 0.000 0.551 162 H N -1.324 117.753 119.070 0.012 0.000 2.502 162 H HA 0.327 4.884 4.556 0.002 0.000 0.338 162 H C 0.304 175.617 175.328 -0.026 0.000 1.155 162 H CA -0.578 55.437 56.048 -0.054 0.000 1.237 162 H CB 1.622 31.208 29.762 -0.293 0.000 1.534 162 H HN -0.064 nan 8.280 nan 0.000 0.523 163 D N 1.821 122.355 120.400 0.223 0.000 2.097 163 D HA -0.081 4.560 4.640 0.002 0.000 0.197 163 D C 0.663 177.228 176.300 0.442 0.000 0.984 163 D CA 0.536 54.738 54.000 0.337 0.000 0.826 163 D CB -0.223 40.889 40.800 0.520 0.000 0.973 163 D HN 0.473 nan 8.370 nan 0.000 0.460 164 F N -0.559 119.778 119.950 0.646 0.000 2.535 164 F HA 0.238 4.766 4.527 0.002 0.000 0.332 164 F C 0.285 176.372 175.800 0.478 0.000 1.208 164 F CA -1.323 57.013 58.000 0.560 0.000 1.330 164 F CB -0.213 38.911 39.000 0.207 0.000 1.167 164 F HN -0.184 nan 8.300 nan 0.000 0.597 165 F N 2.039 122.230 119.950 0.401 0.000 2.418 165 F HA 0.224 4.752 4.527 0.002 0.000 0.341 165 F C 0.397 176.191 175.800 -0.009 0.000 1.120 165 F CA -0.530 57.530 58.000 0.101 0.000 1.232 165 F CB 0.409 39.300 39.000 -0.181 0.000 1.175 165 F HN 0.599 nan 8.300 nan 0.000 0.569 166 N N 4.780 122.794 118.700 -1.142 0.000 2.663 166 N HA 0.084 4.825 4.740 0.002 0.000 0.250 166 N C -1.684 173.463 175.510 -0.605 0.000 1.129 166 N CA 0.050 52.615 53.050 -0.808 0.000 0.995 166 N CB -0.479 37.320 38.487 -1.147 0.000 1.324 166 N HN 0.398 nan 8.380 nan 0.000 0.512 167 Y N 1.234 121.544 120.300 0.016 0.000 2.334 167 Y HA 0.628 5.179 4.550 0.002 0.000 0.328 167 Y C 0.628 176.551 175.900 0.038 0.000 1.130 167 Y CA -0.540 57.650 58.100 0.149 0.000 1.163 167 Y CB 1.462 40.050 38.460 0.213 0.000 1.207 167 Y HN 0.462 nan 8.280 nan 0.000 0.471 168 A N 1.282 124.154 122.820 0.088 0.000 2.524 168 A HA 0.952 5.273 4.320 0.002 0.000 0.286 168 A C -0.053 177.528 177.584 -0.004 0.000 1.203 168 A CA -0.235 51.733 52.037 -0.114 0.000 0.736 168 A CB 1.305 20.349 19.000 0.075 0.000 1.322 168 A HN 1.416 nan 8.150 nan 0.000 0.424 169 G N -1.400 107.446 108.800 0.077 0.000 2.422 169 G HA2 0.215 4.176 3.960 0.002 0.000 0.607 169 G HA3 0.215 4.176 3.960 0.002 0.000 0.607 169 G C -0.826 173.948 174.900 -0.210 0.000 1.270 169 G CA -0.397 44.892 45.100 0.316 0.000 0.992 169 G HN 1.166 nan 8.290 nan 0.000 0.499 170 I N 1.542 121.978 120.570 -0.224 0.000 2.278 170 I HA 0.259 4.430 4.170 0.002 0.000 0.296 170 I C 1.369 177.422 176.117 -0.107 0.000 1.121 170 I CA -0.204 60.887 61.300 -0.349 0.000 1.267 170 I CB 0.421 38.024 38.000 -0.661 0.000 1.447 170 I HN 0.645 nan 8.210 nan 0.000 0.509 171 H N 4.268 123.272 119.070 -0.110 0.000 2.482 171 H HA 0.154 4.711 4.556 0.002 0.000 0.286 171 H C 0.857 176.168 175.328 -0.028 0.000 1.017 171 H CA 0.292 56.297 56.048 -0.073 0.000 1.322 171 H CB 0.492 30.207 29.762 -0.079 0.000 1.426 171 H HN 0.438 nan 8.280 nan 0.000 0.546 172 R N -0.330 120.219 120.500 0.082 0.000 2.939 172 R HA 0.259 4.600 4.340 0.002 0.000 0.254 172 R C -0.462 175.819 176.300 -0.033 0.000 1.123 172 R CA -0.598 55.525 56.100 0.038 0.000 1.020 172 R CB 1.603 31.907 30.300 0.007 0.000 1.206 172 R HN -0.081 nan 8.270 nan 0.000 0.491 173 S N -0.210 115.459 115.700 -0.052 0.000 2.573 173 S HA 0.195 4.667 4.470 0.002 0.000 0.277 173 S C -0.537 173.965 174.600 -0.164 0.000 1.346 173 S CA -0.487 57.668 58.200 -0.074 0.000 1.034 173 S CB 0.527 63.688 63.200 -0.064 0.000 0.879 173 S HN 0.372 nan 8.310 nan 0.000 0.528 174 V N 6.813 126.615 119.914 -0.186 0.000 2.495 174 V HA 0.776 4.897 4.120 0.002 0.000 0.298 174 V C -0.616 175.351 176.094 -0.212 0.000 1.031 174 V CA -0.796 61.270 62.300 -0.390 0.000 0.871 174 V CB 1.361 32.788 31.823 -0.661 0.000 0.988 174 V HN 0.942 nan 8.190 nan 0.000 0.432 175 M N 5.989 125.442 119.600 -0.245 0.000 2.393 175 M HA 0.597 5.078 4.480 0.002 0.000 0.299 175 M C -2.121 174.173 176.300 -0.010 0.000 1.103 175 M CA -0.782 54.468 55.300 -0.083 0.000 0.910 175 M CB 1.999 34.550 32.600 -0.083 0.000 1.659 175 M HN 0.530 nan 8.290 nan 0.000 0.445 176 L N 3.232 124.525 121.223 0.117 0.000 2.399 176 L HA 0.615 4.957 4.340 0.002 0.000 0.266 176 L C -1.106 175.968 176.870 0.339 0.000 1.114 176 L CA 0.130 55.121 54.840 0.253 0.000 0.804 176 L CB 0.998 43.267 42.059 0.350 0.000 1.146 176 L HN 0.739 nan 8.230 nan 0.000 0.451 177 Y N 1.173 121.461 120.300 -0.019 0.000 2.436 177 Y HA 0.433 4.984 4.550 0.002 0.000 0.327 177 Y C -0.993 174.583 175.900 -0.541 0.000 1.138 177 Y CA -1.146 56.821 58.100 -0.223 0.000 1.042 177 Y CB 1.570 39.943 38.460 -0.145 0.000 1.302 177 Y HN 0.582 nan 8.280 nan 0.000 0.439 178 T N 4.416 118.736 114.554 -0.391 0.000 2.887 178 T HA 0.794 5.146 4.350 0.002 0.000 0.288 178 T C -1.154 173.355 174.700 -0.319 0.000 1.021 178 T CA -0.177 61.491 62.100 -0.720 0.000 1.000 178 T CB 1.518 69.435 68.868 -1.585 0.000 1.034 178 T HN 0.684 nan 8.240 nan 0.000 0.467 179 T N 4.136 118.522 114.554 -0.281 0.000 2.942 179 T HA 0.510 4.862 4.350 0.002 0.000 0.327 179 T C -2.820 171.895 174.700 0.024 0.000 1.360 179 T CA -0.935 61.102 62.100 -0.105 0.000 1.055 179 T CB 1.969 70.691 68.868 -0.244 0.000 1.261 179 T HN 0.247 nan 8.240 nan 0.000 0.485 180 P HA 0.264 nan 4.420 nan 0.000 0.272 180 P C 0.295 177.687 177.300 0.154 0.000 1.230 180 P CA -0.102 63.057 63.100 0.099 0.000 0.788 180 P CB 0.443 32.192 31.700 0.081 0.000 0.949 181 N N -1.324 117.405 118.700 0.049 0.000 2.258 181 N HA -0.098 4.643 4.740 0.002 0.000 0.187 181 N C 0.129 175.528 175.510 -0.186 0.000 1.012 181 N CA 1.261 54.297 53.050 -0.022 0.000 0.870 181 N CB -0.312 38.150 38.487 -0.042 0.000 0.977 181 N HN 0.376 nan 8.380 nan 0.000 0.434 182 T N 0.993 115.452 114.554 -0.158 0.000 2.779 182 T HA 0.431 4.782 4.350 0.002 0.000 0.280 182 T C -0.890 173.740 174.700 -0.116 0.000 0.987 182 T CA -0.745 61.189 62.100 -0.277 0.000 0.966 182 T CB 0.762 69.532 68.868 -0.163 0.000 0.933 182 T HN 0.272 nan 8.240 nan 0.000 0.442 183 W N 0.859 122.116 121.300 -0.071 0.000 2.959 183 W HA 0.673 5.334 4.660 0.002 0.000 0.358 183 W C -1.928 174.539 176.519 -0.087 0.000 1.228 183 W CA -1.259 56.047 57.345 -0.065 0.000 1.183 183 W CB 0.447 29.865 29.460 -0.070 0.000 1.467 183 W HN 0.193 nan 8.180 nan 0.000 0.578 184 V N 2.497 122.724 119.914 0.521 0.000 2.465 184 V HA 0.094 4.215 4.120 0.002 0.000 0.279 184 V C 0.449 176.643 176.094 0.166 0.000 1.045 184 V CA 0.159 62.633 62.300 0.290 0.000 0.938 184 V CB 1.250 33.079 31.823 0.010 0.000 0.986 184 V HN 0.627 nan 8.190 nan 0.000 0.467 185 D N 0.892 121.399 120.400 0.179 0.000 2.520 185 D HA 0.183 4.824 4.640 0.002 0.000 0.223 185 D C -0.155 176.117 176.300 -0.046 0.000 1.186 185 D CA -0.079 53.836 54.000 -0.142 0.000 0.821 185 D CB 0.800 41.477 40.800 -0.205 0.000 1.072 185 D HN 0.451 nan 8.370 nan 0.000 0.518 186 D N -0.012 120.359 120.400 -0.049 0.000 2.717 186 D HA 0.494 5.135 4.640 0.002 0.000 0.223 186 D C -0.730 175.518 176.300 -0.087 0.000 1.240 186 D CA -0.328 53.660 54.000 -0.020 0.000 0.801 186 D CB 2.612 43.484 40.800 0.120 0.000 1.556 186 D HN -0.005 nan 8.370 nan 0.000 0.462 187 I N -0.055 120.494 120.570 -0.034 0.000 3.195 187 I HA 0.470 4.641 4.170 0.002 0.000 0.313 187 I C -0.763 175.421 176.117 0.112 0.000 1.237 187 I CA -0.449 60.852 61.300 0.002 0.000 0.963 187 I CB 2.803 40.798 38.000 -0.009 0.000 1.278 187 I HN 0.149 nan 8.210 nan 0.000 0.460 188 T N 2.029 116.684 114.554 0.167 0.000 3.012 188 T HA 0.625 4.976 4.350 0.002 0.000 0.330 188 T C -1.345 173.453 174.700 0.163 0.000 1.321 188 T CA -0.516 61.703 62.100 0.199 0.000 1.067 188 T CB 2.279 71.338 68.868 0.317 0.000 1.235 188 T HN 0.269 nan 8.240 nan 0.000 0.479 189 V N 2.233 122.208 119.914 0.102 0.000 2.925 189 V HA 0.815 4.936 4.120 0.002 0.000 0.311 189 V C -0.884 175.215 176.094 0.009 0.000 1.104 189 V CA -0.682 61.657 62.300 0.065 0.000 0.954 189 V CB 2.386 34.237 31.823 0.046 0.000 1.022 189 V HN 0.768 nan 8.190 nan 0.000 0.427 190 V N 1.762 121.656 119.914 -0.033 0.000 2.876 190 V HA 0.622 4.743 4.120 0.002 0.000 0.312 190 V C -0.290 175.644 176.094 -0.267 0.000 1.085 190 V CA -0.464 61.738 62.300 -0.164 0.000 0.945 190 V CB 2.704 34.416 31.823 -0.185 0.000 1.017 190 V HN 0.926 nan 8.190 nan 0.000 0.428 191 T N 2.613 116.947 114.554 -0.368 0.000 2.797 191 T HA 0.614 4.965 4.350 0.002 0.000 0.279 191 T C -0.962 173.399 174.700 -0.564 0.000 0.991 191 T CA -0.365 61.531 62.100 -0.339 0.000 0.979 191 T CB 0.598 69.357 68.868 -0.182 0.000 0.943 191 T HN 0.746 nan 8.240 nan 0.000 0.444 192 H N 0.468 119.429 119.070 -0.182 0.000 2.489 192 H HA 0.666 5.223 4.556 0.002 0.000 0.343 192 H C -0.540 174.526 175.328 -0.437 0.000 1.086 192 H CA -0.868 54.932 56.048 -0.413 0.000 1.198 192 H CB 1.714 31.041 29.762 -0.725 0.000 1.490 192 H HN 0.414 nan 8.280 nan 0.000 0.504 193 V N 1.702 121.551 119.914 -0.108 0.000 2.509 193 V HA 0.739 4.861 4.120 0.002 0.000 0.289 193 V C -1.038 175.272 176.094 0.360 0.000 1.026 193 V CA -0.548 61.832 62.300 0.133 0.000 0.872 193 V CB 0.867 32.761 31.823 0.117 0.000 1.017 193 V HN 0.975 nan 8.190 nan 0.000 0.436 194 A N 5.612 128.600 122.820 0.280 0.000 2.341 194 A HA 0.695 5.016 4.320 0.002 0.000 0.326 194 A C 0.628 178.237 177.584 0.042 0.000 1.402 194 A CA -0.177 51.913 52.037 0.088 0.000 0.957 194 A CB 0.483 19.560 19.000 0.128 0.000 1.151 194 A HN 1.325 nan 8.150 nan 0.000 0.533 195 Q N 1.592 121.363 119.800 -0.048 0.000 2.494 195 Q HA -0.202 4.139 4.340 0.002 0.000 0.272 195 Q C -0.324 175.734 176.000 0.097 0.000 1.145 195 Q CA 1.105 56.921 55.803 0.022 0.000 0.943 195 Q CB -1.665 27.057 28.738 -0.026 0.000 1.338 195 Q HN 1.079 nan 8.270 nan 0.000 0.492 196 D N -3.529 116.969 120.400 0.164 0.000 3.039 196 D HA -0.223 4.418 4.640 0.002 0.000 0.222 196 D C 0.353 176.707 176.300 0.090 0.000 1.179 196 D CA 1.329 55.405 54.000 0.126 0.000 0.880 196 D CB -2.392 38.466 40.800 0.097 0.000 1.115 196 D HN 0.576 nan 8.370 nan 0.000 0.416 197 C N 1.296 120.648 119.300 0.088 0.000 2.563 197 C HA 0.354 4.815 4.460 0.002 0.000 0.358 197 C C 1.349 176.391 174.990 0.087 0.000 1.336 197 C CA -1.022 58.034 59.018 0.065 0.000 2.454 197 C CB 0.061 27.827 27.740 0.043 0.000 2.448 197 C HN 0.522 nan 8.230 nan 0.000 0.670 198 N N 1.160 119.894 118.700 0.057 0.000 2.223 198 N HA 0.014 4.755 4.740 0.002 0.000 0.271 198 N C -0.489 175.064 175.510 0.071 0.000 1.315 198 N CA 1.143 54.226 53.050 0.054 0.000 0.835 198 N CB 0.028 38.523 38.487 0.015 0.000 1.066 198 N HN 0.845 nan 8.380 nan 0.000 0.486 199 H N 0.597 119.692 119.070 0.042 0.000 2.942 199 H HA 0.712 5.269 4.556 0.002 0.000 0.316 199 H C -1.219 174.137 175.328 0.047 0.000 1.323 199 H CA -0.480 55.600 56.048 0.052 0.000 1.144 199 H CB 1.617 31.434 29.762 0.091 0.000 1.866 199 H HN 0.790 nan 8.280 nan 0.000 0.545 200 A N 0.526 123.817 122.820 0.785 0.000 2.294 200 A HA 0.622 4.943 4.320 0.002 0.000 0.330 200 A C -0.738 177.020 177.584 0.289 0.000 1.133 200 A CA -0.424 51.863 52.037 0.417 0.000 0.836 200 A CB 0.720 19.976 19.000 0.427 0.000 1.190 200 A HN 0.504 nan 8.150 nan 0.000 0.492 201 S N 0.381 116.175 115.700 0.158 0.000 2.552 201 S HA 0.494 4.965 4.470 0.002 0.000 0.314 201 S C -0.385 174.286 174.600 0.119 0.000 1.099 201 S CA -0.555 57.696 58.200 0.085 0.000 1.070 201 S CB 1.186 64.395 63.200 0.015 0.000 0.998 201 S HN 1.553 nan 8.310 nan 0.000 0.474 202 V N 1.112 121.111 119.914 0.141 0.000 2.383 202 V HA 0.579 4.700 4.120 0.002 0.000 0.275 202 V C -0.401 175.773 176.094 0.134 0.000 1.036 202 V CA -0.799 61.595 62.300 0.156 0.000 0.889 202 V CB 0.327 32.275 31.823 0.208 0.000 0.985 202 V HN 0.864 nan 8.190 nan 0.000 0.459 203 D N 4.575 125.055 120.400 0.134 0.000 2.313 203 D HA 0.487 5.128 4.640 0.002 0.000 0.247 203 D C -0.804 175.647 176.300 0.251 0.000 1.094 203 D CA -0.335 53.755 54.000 0.150 0.000 0.925 203 D CB 1.229 42.088 40.800 0.099 0.000 1.188 203 D HN 0.787 nan 8.370 nan 0.000 0.430 204 W N 1.371 122.693 121.300 0.038 0.000 3.097 204 W HA 0.343 5.004 4.660 0.002 0.000 0.335 204 W C -1.545 174.997 176.519 0.038 0.000 1.114 204 W CA -0.658 56.710 57.345 0.038 0.000 1.231 204 W CB 1.533 31.016 29.460 0.038 0.000 1.388 204 W HN 0.612 nan 8.180 nan 0.000 0.485 205 Q N 3.294 122.778 119.800 -0.527 0.000 2.528 205 Q HA 0.764 5.105 4.340 0.002 0.000 0.289 205 Q C -1.973 173.608 176.000 -0.699 0.000 1.091 205 Q CA -0.846 54.688 55.803 -0.449 0.000 0.797 205 Q CB 2.574 31.186 28.738 -0.209 0.000 1.466 205 Q HN 0.316 nan 8.270 nan 0.000 0.436 206 V N 2.357 122.024 119.914 -0.412 0.000 2.376 206 V HA 0.315 4.437 4.120 0.002 0.000 0.287 206 V C -0.699 175.300 176.094 -0.159 0.000 1.015 206 V CA -0.660 61.452 62.300 -0.313 0.000 0.834 206 V CB 1.594 33.297 31.823 -0.200 0.000 1.001 206 V HN 0.578 nan 8.190 nan 0.000 0.428 207 V N 3.828 123.646 119.914 -0.159 0.000 2.348 207 V HA 0.551 4.672 4.120 0.002 0.000 0.270 207 V C 0.839 176.830 176.094 -0.172 0.000 1.037 207 V CA -0.604 61.626 62.300 -0.116 0.000 0.872 207 V CB 1.245 33.005 31.823 -0.105 0.000 1.002 207 V HN 0.904 nan 8.190 nan 0.000 0.464 208 A N 4.291 126.964 122.820 -0.244 0.000 2.544 208 A HA 0.318 4.640 4.320 0.002 0.000 0.301 208 A C 0.898 178.225 177.584 -0.427 0.000 1.368 208 A CA 0.023 51.772 52.037 -0.480 0.000 1.045 208 A CB -1.238 17.090 19.000 -1.120 0.000 1.129 208 A HN 1.078 nan 8.150 nan 0.000 0.540 209 N N 0.466 118.998 118.700 -0.280 0.000 2.714 209 N HA -0.174 4.567 4.740 0.002 0.000 0.253 209 N C 0.290 175.706 175.510 -0.156 0.000 1.024 209 N CA 0.664 53.591 53.050 -0.205 0.000 0.726 209 N CB -0.546 37.813 38.487 -0.213 0.000 0.908 209 N HN 1.042 nan 8.380 nan 0.000 0.542 210 G N -0.247 108.478 108.800 -0.126 0.000 2.692 210 G HA2 0.395 4.356 3.960 0.002 0.000 0.291 210 G HA3 0.395 4.356 3.960 0.002 0.000 0.291 210 G C -1.586 173.275 174.900 -0.064 0.000 1.423 210 G CA -0.652 44.398 45.100 -0.083 0.000 0.843 210 G HN 0.099 nan 8.290 nan 0.000 0.486 211 D N -0.292 120.082 120.400 -0.044 0.000 2.253 211 D HA 0.451 5.092 4.640 0.002 0.000 0.249 211 D C -0.113 176.173 176.300 -0.023 0.000 1.049 211 D CA -0.177 53.803 54.000 -0.034 0.000 0.929 211 D CB 2.690 43.475 40.800 -0.024 0.000 1.176 211 D HN 0.468 nan 8.370 nan 0.000 0.437 212 V N -0.742 119.160 119.914 -0.020 0.000 2.735 212 V HA 0.350 4.471 4.120 0.002 0.000 0.310 212 V C 0.663 176.759 176.094 0.003 0.000 1.061 212 V CA -0.368 61.928 62.300 -0.006 0.000 0.913 212 V CB 2.006 33.824 31.823 -0.008 0.000 1.005 212 V HN 0.588 nan 8.190 nan 0.000 0.428 213 S N 3.653 119.360 115.700 0.012 0.000 2.486 213 S HA 0.046 4.518 4.470 0.002 0.000 0.220 213 S C 1.009 175.622 174.600 0.022 0.000 1.011 213 S CA 0.902 59.111 58.200 0.016 0.000 0.921 213 S CB -0.341 62.869 63.200 0.016 0.000 0.785 213 S HN 1.806 nan 8.310 nan 0.000 0.517 214 V N 2.688 122.619 119.914 0.027 0.000 5.043 214 V HA -0.233 3.888 4.120 0.002 0.000 0.267 214 V C 0.237 176.354 176.094 0.039 0.000 0.597 214 V CA 1.513 63.834 62.300 0.035 0.000 0.703 214 V CB -2.201 29.642 31.823 0.033 0.000 0.558 214 V HN 0.828 nan 8.190 nan 0.000 1.038 215 E N 0.069 120.291 120.200 0.038 0.000 2.324 215 E HA 0.391 4.742 4.350 0.002 0.000 0.271 215 E C -0.156 176.474 176.600 0.049 0.000 1.028 215 E CA -0.770 55.654 56.400 0.040 0.000 0.890 215 E CB 1.399 31.120 29.700 0.034 0.000 1.004 215 E HN 0.460 nan 8.360 nan 0.000 0.431 216 L N 3.725 124.979 121.223 0.052 0.000 2.290 216 L HA 0.300 4.642 4.340 0.002 0.000 0.284 216 L C -0.288 176.642 176.870 0.100 0.000 1.078 216 L CA -0.058 54.825 54.840 0.072 0.000 0.815 216 L CB 0.562 42.646 42.059 0.042 0.000 1.162 216 L HN 0.550 nan 8.230 nan 0.000 0.435 217 R N 2.796 123.372 120.500 0.127 0.000 2.589 217 R HA 0.320 4.661 4.340 0.002 0.000 0.293 217 R C -0.894 175.532 176.300 0.210 0.000 0.963 217 R CA -0.865 55.311 56.100 0.127 0.000 0.905 217 R CB 1.411 31.747 30.300 0.061 0.000 1.144 217 R HN 0.634 nan 8.270 nan 0.000 0.459 218 D N 1.118 121.623 120.400 0.175 0.000 2.384 218 D HA 0.078 4.720 4.640 0.002 0.000 0.244 218 D C 0.932 177.174 176.300 -0.096 0.000 1.251 218 D CA 0.232 54.266 54.000 0.057 0.000 0.961 218 D CB 1.053 41.883 40.800 0.050 0.000 1.116 218 D HN 0.532 nan 8.370 nan 0.000 0.484 219 A N 1.167 123.830 122.820 -0.262 0.000 2.139 219 A HA -0.174 4.147 4.320 0.002 0.000 0.221 219 A C 1.159 178.644 177.584 -0.166 0.000 1.159 219 A CA 1.602 53.452 52.037 -0.312 0.000 0.662 219 A CB -0.346 18.328 19.000 -0.544 0.000 0.796 219 A HN 0.568 nan 8.150 nan 0.000 0.463 220 D N -0.348 119.995 120.400 -0.095 0.000 2.342 220 D HA 0.155 4.797 4.640 0.002 0.000 0.221 220 D C 0.066 176.345 176.300 -0.036 0.000 1.101 220 D CA 0.291 54.256 54.000 -0.058 0.000 0.837 220 D CB 0.216 40.995 40.800 -0.034 0.000 0.938 220 D HN 0.317 nan 8.370 nan 0.000 0.508 221 Q N -0.556 119.224 119.800 -0.034 0.000 2.480 221 Q HA -0.250 4.091 4.340 0.002 0.000 0.265 221 Q C -0.551 175.453 176.000 0.008 0.000 1.072 221 Q CA 0.634 56.430 55.803 -0.012 0.000 1.018 221 Q CB -3.198 25.527 28.738 -0.021 0.000 1.433 221 Q HN 0.620 nan 8.270 nan 0.000 0.513 222 Q N -1.072 118.739 119.800 0.019 0.000 2.360 222 Q HA 0.588 4.929 4.340 0.002 0.000 0.254 222 Q C -0.075 175.958 176.000 0.055 0.000 0.975 222 Q CA -0.755 55.067 55.803 0.031 0.000 0.912 222 Q CB 1.411 30.165 28.738 0.028 0.000 1.212 222 Q HN 0.040 nan 8.270 nan 0.000 0.452 223 V N 3.677 123.620 119.914 0.047 0.000 2.458 223 V HA -0.076 4.045 4.120 0.002 0.000 0.287 223 V C 0.662 176.792 176.094 0.060 0.000 1.009 223 V CA 0.138 62.470 62.300 0.054 0.000 1.091 223 V CB 0.846 32.692 31.823 0.038 0.000 0.960 223 V HN 0.835 nan 8.190 nan 0.000 0.476 224 V N 4.042 124.002 119.914 0.078 0.000 3.528 224 V HA 0.727 4.848 4.120 0.002 0.000 0.294 224 V C 0.609 176.728 176.094 0.043 0.000 1.404 224 V CA 0.973 63.316 62.300 0.072 0.000 1.065 224 V CB 0.330 32.225 31.823 0.120 0.000 0.904 224 V HN 1.050 nan 8.190 nan 0.000 0.435 225 A N -0.912 121.930 122.820 0.037 0.000 2.597 225 A HA 0.762 5.083 4.320 0.002 0.000 0.292 225 A C -0.597 177.003 177.584 0.027 0.000 1.057 225 A CA -0.136 51.915 52.037 0.023 0.000 0.674 225 A CB 1.620 20.625 19.000 0.009 0.000 1.278 225 A HN 0.169 nan 8.150 nan 0.000 0.416 226 T N -0.052 114.516 114.554 0.024 0.000 2.923 226 T HA 0.778 5.129 4.350 0.002 0.000 0.311 226 T C -0.132 174.582 174.700 0.024 0.000 1.183 226 T CA -0.057 62.058 62.100 0.025 0.000 1.020 226 T CB 2.011 70.893 68.868 0.023 0.000 1.165 226 T HN 1.820 nan 8.240 nan 0.000 0.482 227 G N 0.026 108.842 108.800 0.026 0.000 2.672 227 G HA2 0.553 4.514 3.960 0.002 0.000 0.292 227 G HA3 0.553 4.514 3.960 0.002 0.000 0.292 227 G C -0.431 174.482 174.900 0.022 0.000 1.375 227 G CA -0.512 44.604 45.100 0.026 0.000 0.890 227 G HN 0.558 nan 8.290 nan 0.000 0.476 228 Q N -0.362 119.450 119.800 0.019 0.000 2.245 228 Q HA 0.256 4.597 4.340 0.002 0.000 0.250 228 Q C 1.378 177.385 176.000 0.011 0.000 0.830 228 Q CA 0.384 56.195 55.803 0.013 0.000 0.950 228 Q CB 0.827 29.571 28.738 0.011 0.000 1.124 228 Q HN 0.745 nan 8.270 nan 0.000 0.502 229 G N 0.310 109.121 108.800 0.018 0.000 2.469 229 G HA2 0.039 4.000 3.960 0.002 0.000 0.293 229 G HA3 0.039 4.000 3.960 0.002 0.000 0.293 229 G C 0.540 175.448 174.900 0.013 0.000 0.982 229 G CA 0.506 45.619 45.100 0.021 0.000 1.401 229 G HN 0.204 nan 8.290 nan 0.000 0.453 230 T N 0.915 115.463 114.554 -0.011 0.000 3.113 230 T HA -0.026 4.325 4.350 0.002 0.000 0.263 230 T C 2.153 176.799 174.700 -0.089 0.000 1.143 230 T CA 1.714 63.788 62.100 -0.042 0.000 1.090 230 T CB 0.035 68.870 68.868 -0.055 0.000 0.922 230 T HN 0.348 nan 8.240 nan 0.000 0.521 231 S N -0.723 114.948 115.700 -0.049 0.000 2.564 231 S HA 0.476 4.947 4.470 0.002 0.000 0.231 231 S C 0.755 175.438 174.600 0.138 0.000 1.067 231 S CA 0.027 58.180 58.200 -0.077 0.000 0.908 231 S CB 0.990 64.189 63.200 -0.002 0.000 0.809 231 S HN 0.641 nan 8.310 nan 0.000 0.491 232 G N 1.348 110.242 108.800 0.157 0.000 2.734 232 G HA2 0.515 4.476 3.960 0.002 0.000 0.293 232 G HA3 0.515 4.476 3.960 0.002 0.000 0.293 232 G C -0.698 174.279 174.900 0.129 0.000 1.422 232 G CA -0.202 45.028 45.100 0.217 0.000 1.177 232 G HN 0.203 nan 8.290 nan 0.000 0.565 233 T N -1.139 113.490 114.554 0.125 0.000 2.654 233 T HA 0.870 5.221 4.350 0.002 0.000 0.289 233 T C -1.136 173.620 174.700 0.094 0.000 1.062 233 T CA -0.878 61.276 62.100 0.090 0.000 1.041 233 T CB 1.764 70.674 68.868 0.070 0.000 1.417 233 T HN 0.727 nan 8.240 nan 0.000 0.510 234 L N 0.212 121.480 121.223 0.075 0.000 2.545 234 L HA 0.640 4.981 4.340 0.002 0.000 0.258 234 L C -1.658 175.246 176.870 0.057 0.000 0.942 234 L CA -0.683 54.206 54.840 0.081 0.000 0.855 234 L CB 2.594 44.696 42.059 0.071 0.000 1.374 234 L HN 0.746 nan 8.230 nan 0.000 0.411 235 Q N 1.557 121.394 119.800 0.061 0.000 2.331 235 Q HA 0.794 5.135 4.340 0.002 0.000 0.272 235 Q C -1.625 174.391 176.000 0.026 0.000 1.062 235 Q CA -0.570 55.251 55.803 0.030 0.000 0.806 235 Q CB 3.232 31.979 28.738 0.014 0.000 1.312 235 Q HN 0.298 nan 8.270 nan 0.000 0.431 236 V N 1.416 121.331 119.914 0.000 0.000 2.567 236 V HA 0.867 4.989 4.120 0.002 0.000 0.298 236 V C -0.892 175.193 176.094 -0.015 0.000 1.047 236 V CA -0.672 61.619 62.300 -0.015 0.000 0.880 236 V CB 1.697 33.486 31.823 -0.058 0.000 1.009 236 V HN 0.558 nan 8.190 nan 0.000 0.429 237 V N 2.493 122.404 119.914 -0.006 0.000 3.242 237 V HA 0.389 4.511 4.120 0.002 0.000 0.298 237 V C -0.070 176.045 176.094 0.036 0.000 1.352 237 V CA -0.926 61.381 62.300 0.012 0.000 1.052 237 V CB 2.515 34.351 31.823 0.021 0.000 1.101 237 V HN 0.980 nan 8.190 nan 0.000 0.446 238 N N 3.453 122.181 118.700 0.047 0.000 2.217 238 N HA -0.036 4.706 4.740 0.002 0.000 0.268 238 N C -1.538 174.033 175.510 0.102 0.000 1.290 238 N CA -0.419 52.668 53.050 0.062 0.000 0.831 238 N CB 1.282 39.801 38.487 0.053 0.000 1.057 238 N HN 0.454 nan 8.380 nan 0.000 0.481 239 P HA -0.160 nan 4.420 nan 0.000 0.214 239 P C 0.018 177.456 177.300 0.230 0.000 1.162 239 P CA 1.338 64.516 63.100 0.131 0.000 0.874 239 P CB -0.082 31.686 31.700 0.113 0.000 0.784 240 H N -0.246 118.867 119.070 0.072 0.000 2.672 240 H HA -0.112 4.445 4.556 0.002 0.000 0.325 240 H C -0.609 174.750 175.328 0.051 0.000 1.158 240 H CA -0.090 55.957 56.048 -0.001 0.000 1.134 240 H CB -1.967 27.726 29.762 -0.114 0.000 1.553 240 H HN 0.087 nan 8.280 nan 0.000 0.419 241 L N 0.559 121.790 121.223 0.013 0.000 2.615 241 L HA -0.152 4.189 4.340 0.002 0.000 0.284 241 L C 1.271 178.295 176.870 0.257 0.000 1.237 241 L CA 0.622 55.559 54.840 0.162 0.000 0.905 241 L CB 0.177 42.295 42.059 0.098 0.000 1.149 241 L HN 0.437 nan 8.230 nan 0.000 0.499 242 W N 5.153 126.573 121.300 0.201 0.000 2.591 242 W HA 0.026 4.687 4.660 0.002 0.000 0.330 242 W C -0.016 176.566 176.519 0.106 0.000 1.435 242 W CA -0.177 57.280 57.345 0.186 0.000 1.350 242 W CB 0.224 29.781 29.460 0.162 0.000 1.434 242 W HN 0.469 nan 8.180 nan 0.000 0.553 243 Q N 7.755 127.640 119.800 0.141 0.000 2.377 243 Q HA 0.218 4.559 4.340 0.002 0.000 0.271 243 Q C -1.427 174.550 176.000 -0.038 0.000 1.077 243 Q CA -2.102 53.821 55.803 0.200 0.000 0.820 243 Q CB 1.763 30.545 28.738 0.073 0.000 1.347 243 Q HN 0.326 nan 8.270 nan 0.000 0.444 244 P HA -0.134 nan 4.420 nan 0.000 0.220 244 P C 0.987 178.416 177.300 0.214 0.000 1.148 244 P CA 1.268 64.661 63.100 0.488 0.000 0.803 244 P CB 0.277 32.495 31.700 0.863 0.000 0.782 245 G N 1.562 110.251 108.800 -0.184 0.000 2.480 245 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 245 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 245 G C 1.400 176.073 174.900 -0.379 0.000 1.200 245 G CA 0.977 45.638 45.100 -0.732 0.000 0.782 245 G HN 0.365 nan 8.290 nan 0.000 0.554 246 E N -0.910 119.105 120.200 -0.309 0.000 2.474 246 E HA 0.197 4.548 4.350 0.002 0.000 0.215 246 E C 1.469 177.837 176.600 -0.386 0.000 0.867 246 E CA 0.617 56.854 56.400 -0.271 0.000 1.135 246 E CB -0.174 29.408 29.700 -0.196 0.000 1.147 246 E HN 0.708 nan 8.360 nan 0.000 0.534 247 G N 2.412 110.832 108.800 -0.633 0.000 2.272 247 G HA2 -0.361 3.601 3.960 0.002 0.000 0.280 247 G HA3 -0.361 3.601 3.960 0.002 0.000 0.280 247 G C -0.246 174.156 174.900 -0.830 0.000 1.067 247 G CA 0.476 44.831 45.100 -1.241 0.000 0.902 247 G HN 0.434 nan 8.290 nan 0.000 0.500 248 Y N -0.807 119.203 120.300 -0.484 0.000 2.811 248 Y HA 0.336 4.887 4.550 0.002 0.000 0.334 248 Y C 0.555 176.402 175.900 -0.088 0.000 1.247 248 Y CA 0.045 58.027 58.100 -0.197 0.000 1.526 248 Y CB 0.274 38.821 38.460 0.145 0.000 1.284 248 Y HN 0.259 nan 8.280 nan 0.000 0.586 249 L N 6.710 127.717 121.223 -0.360 0.000 2.354 249 L HA 0.437 4.778 4.340 0.002 0.000 0.269 249 L C -1.063 175.654 176.870 -0.255 0.000 1.005 249 L CA -0.733 54.069 54.840 -0.063 0.000 0.819 249 L CB 1.351 43.382 42.059 -0.046 0.000 1.311 249 L HN 0.559 nan 8.230 nan 0.000 0.423 250 Y N -0.439 119.898 120.300 0.063 0.000 2.545 250 Y HA 0.578 5.129 4.550 0.002 0.000 0.324 250 Y C 0.210 176.113 175.900 0.006 0.000 1.220 250 Y CA -0.458 57.668 58.100 0.043 0.000 1.290 250 Y CB 1.319 39.848 38.460 0.116 0.000 1.355 250 Y HN 0.486 nan 8.280 nan 0.000 0.516 251 E N 1.410 121.719 120.200 0.182 0.000 2.234 251 E HA 0.370 4.721 4.350 0.002 0.000 0.266 251 E C -2.091 174.570 176.600 0.102 0.000 0.877 251 E CA -0.890 55.564 56.400 0.090 0.000 0.758 251 E CB 1.920 31.632 29.700 0.020 0.000 1.170 251 E HN 0.567 nan 8.360 nan 0.000 0.415 252 L N 5.458 126.730 121.223 0.082 0.000 2.318 252 L HA 0.371 4.712 4.340 0.002 0.000 0.277 252 L C -1.136 175.776 176.870 0.070 0.000 1.008 252 L CA -0.345 54.542 54.840 0.078 0.000 0.846 252 L CB 0.526 42.635 42.059 0.082 0.000 1.220 252 L HN 0.603 nan 8.230 nan 0.000 0.423 253 C N 4.273 123.607 119.300 0.057 0.000 2.627 253 C HA 0.322 4.783 4.460 0.002 0.000 0.404 253 C C 0.590 175.624 174.990 0.074 0.000 1.340 253 C CA -0.830 58.219 59.018 0.053 0.000 1.758 253 C CB -0.238 27.523 27.740 0.035 0.000 2.501 253 C HN 0.517 nan 8.230 nan 0.000 0.588 254 V N 5.117 125.098 119.914 0.111 0.000 2.333 254 V HA 0.387 4.508 4.120 0.002 0.000 0.274 254 V C 0.610 176.767 176.094 0.105 0.000 1.028 254 V CA 0.051 62.418 62.300 0.111 0.000 0.851 254 V CB 1.555 33.463 31.823 0.142 0.000 1.000 254 V HN 1.018 nan 8.190 nan 0.000 0.456 255 T N 2.872 117.465 114.554 0.065 0.000 2.771 255 T HA 0.816 5.167 4.350 0.002 0.000 0.281 255 T C -0.320 174.404 174.700 0.040 0.000 0.982 255 T CA -0.513 61.619 62.100 0.054 0.000 0.978 255 T CB 1.662 70.552 68.868 0.037 0.000 0.930 255 T HN 0.830 nan 8.240 nan 0.000 0.447 256 A N 3.357 126.203 122.820 0.045 0.000 2.332 256 A HA 0.711 5.032 4.320 0.002 0.000 0.300 256 A C -0.434 177.156 177.584 0.010 0.000 1.153 256 A CA -1.021 51.029 52.037 0.022 0.000 0.764 256 A CB 0.892 19.913 19.000 0.035 0.000 1.174 256 A HN 0.786 nan 8.150 nan 0.000 0.467 257 K N 1.226 121.621 120.400 -0.009 0.000 2.235 257 K HA 0.614 4.935 4.320 0.002 0.000 0.266 257 K C -0.013 176.569 176.600 -0.030 0.000 0.980 257 K CA -0.099 56.181 56.287 -0.012 0.000 0.849 257 K CB 1.846 34.341 32.500 -0.008 0.000 1.098 257 K HN 0.633 nan 8.250 nan 0.000 0.445 258 S N 1.611 117.293 115.700 -0.030 0.000 2.726 258 S HA 0.144 4.615 4.470 0.002 0.000 0.308 258 S C 0.757 175.341 174.600 -0.027 0.000 1.115 258 S CA -0.559 57.617 58.200 -0.040 0.000 0.965 258 S CB 1.028 64.195 63.200 -0.055 0.000 1.145 258 S HN 0.666 nan 8.310 nan 0.000 0.532 259 Q N 0.325 120.108 119.800 -0.029 0.000 2.112 259 Q HA -0.081 4.260 4.340 0.002 0.000 0.206 259 Q C 1.370 177.361 176.000 -0.014 0.000 0.987 259 Q CA 2.179 57.970 55.803 -0.020 0.000 0.858 259 Q CB -0.525 28.200 28.738 -0.022 0.000 0.905 259 Q HN 0.654 nan 8.270 nan 0.000 0.420 260 T N 0.128 114.672 114.554 -0.015 0.000 3.023 260 T HA 0.032 4.383 4.350 0.002 0.000 0.249 260 T C -0.085 174.614 174.700 -0.003 0.000 1.050 260 T CA 0.237 62.332 62.100 -0.008 0.000 1.088 260 T CB 0.289 69.152 68.868 -0.009 0.000 0.946 260 T HN 0.394 nan 8.240 nan 0.000 0.480 261 E N -0.065 120.131 120.200 -0.006 0.000 2.293 261 E HA 0.580 4.932 4.350 0.002 0.000 0.270 261 E C -1.459 175.145 176.600 0.006 0.000 0.879 261 E CA -0.940 55.462 56.400 0.003 0.000 0.756 261 E CB 1.723 31.425 29.700 0.004 0.000 1.208 261 E HN 0.022 nan 8.360 nan 0.000 0.428 262 C N 2.000 121.311 119.300 0.019 0.000 2.379 262 C HA 0.467 4.928 4.460 0.002 0.000 0.323 262 C C -1.154 173.864 174.990 0.047 0.000 1.262 262 C CA -0.354 58.680 59.018 0.027 0.000 1.581 262 C CB 0.702 28.456 27.740 0.023 0.000 2.221 262 C HN 0.840 nan 8.230 nan 0.000 0.497 263 D N 4.997 125.436 120.400 0.065 0.000 2.414 263 D HA 0.450 5.091 4.640 0.002 0.000 0.232 263 D C -0.385 175.979 176.300 0.107 0.000 1.070 263 D CA -0.284 53.777 54.000 0.101 0.000 0.839 263 D CB 0.706 41.600 40.800 0.156 0.000 1.079 263 D HN 0.455 nan 8.370 nan 0.000 0.521 264 I N 4.199 124.824 120.570 0.091 0.000 2.304 264 I HA 0.191 4.362 4.170 0.002 0.000 0.291 264 I C -0.483 175.702 176.117 0.113 0.000 1.018 264 I CA -0.689 60.661 61.300 0.084 0.000 1.260 264 I CB 0.312 38.335 38.000 0.038 0.000 1.390 264 I HN 0.394 nan 8.210 nan 0.000 0.475 265 Y N 9.572 129.887 120.300 0.024 0.000 2.352 265 Y HA 0.559 5.111 4.550 0.002 0.000 0.339 265 Y C -2.514 173.392 175.900 0.011 0.000 0.992 265 Y CA -2.052 56.058 58.100 0.017 0.000 1.100 265 Y CB 2.248 40.723 38.460 0.024 0.000 1.192 265 Y HN 0.368 nan 8.280 nan 0.000 0.458 266 P HA 0.405 nan 4.420 nan 0.000 0.304 266 P C -1.759 175.465 177.300 -0.128 0.000 1.365 266 P CA -0.562 62.426 63.100 -0.187 0.000 0.935 266 P CB 2.595 34.168 31.700 -0.212 0.000 1.091 267 L N 3.233 124.483 121.223 0.045 0.000 2.354 267 L HA 0.615 4.956 4.340 0.002 0.000 0.264 267 L C -0.363 176.536 176.870 0.049 0.000 1.008 267 L CA -0.758 54.132 54.840 0.084 0.000 0.819 267 L CB 1.973 44.119 42.059 0.145 0.000 1.339 267 L HN 0.268 nan 8.230 nan 0.000 0.420 268 R N 2.749 123.274 120.500 0.042 0.000 2.460 268 R HA 0.770 5.111 4.340 0.002 0.000 0.303 268 R C -1.547 174.810 176.300 0.095 0.000 0.968 268 R CA -0.937 55.199 56.100 0.060 0.000 0.889 268 R CB 1.855 32.182 30.300 0.044 0.000 1.123 268 R HN 0.367 nan 8.270 nan 0.000 0.455 269 V N 1.020 121.028 119.914 0.157 0.000 2.531 269 V HA 0.517 4.638 4.120 0.002 0.000 0.301 269 V C 0.112 176.394 176.094 0.312 0.000 1.034 269 V CA -0.858 61.549 62.300 0.178 0.000 0.865 269 V CB 2.115 34.024 31.823 0.143 0.000 0.995 269 V HN 0.988 nan 8.190 nan 0.000 0.424 270 G N 4.513 113.479 108.800 0.276 0.000 2.522 270 G HA2 0.606 4.567 3.960 0.002 0.000 0.318 270 G HA3 0.606 4.567 3.960 0.002 0.000 0.318 270 G C -0.409 174.632 174.900 0.234 0.000 1.192 270 G CA -0.516 44.866 45.100 0.471 0.000 0.988 270 G HN 0.689 nan 8.290 nan 0.000 0.480 271 I N 2.912 123.695 120.570 0.356 0.000 2.576 271 I HA 0.208 4.379 4.170 0.002 0.000 0.288 271 I C 0.521 176.746 176.117 0.180 0.000 1.126 271 I CA 0.069 61.488 61.300 0.198 0.000 1.362 271 I CB -0.088 38.033 38.000 0.202 0.000 1.419 271 I HN 0.636 nan 8.210 nan 0.000 0.533 272 R N 3.925 124.430 120.500 0.008 0.000 2.712 272 R HA 0.656 4.997 4.340 0.002 0.000 0.272 272 R C -1.239 174.950 176.300 -0.184 0.000 1.032 272 R CA -0.950 55.118 56.100 -0.053 0.000 0.874 272 R CB 1.067 31.325 30.300 -0.070 0.000 1.256 272 R HN 0.364 nan 8.270 nan 0.000 0.468 273 S N 0.287 115.842 115.700 -0.241 0.000 2.526 273 S HA 0.832 5.303 4.470 0.002 0.000 0.293 273 S C -1.080 173.329 174.600 -0.319 0.000 1.092 273 S CA -0.660 57.339 58.200 -0.335 0.000 0.980 273 S CB 2.002 64.847 63.200 -0.592 0.000 1.048 273 S HN 0.551 nan 8.310 nan 0.000 0.483 274 V N 1.968 121.700 119.914 -0.303 0.000 2.612 274 V HA 0.932 5.053 4.120 0.002 0.000 0.301 274 V C -0.098 175.776 176.094 -0.366 0.000 1.059 274 V CA 0.184 62.284 62.300 -0.333 0.000 0.886 274 V CB 1.093 32.752 31.823 -0.274 0.000 1.007 274 V HN 1.503 nan 8.190 nan 0.000 0.426 275 A N 4.010 126.553 122.820 -0.462 0.000 2.586 275 A HA 0.865 5.186 4.320 0.002 0.000 0.291 275 A C -1.619 175.702 177.584 -0.438 0.000 1.062 275 A CA -0.554 51.255 52.037 -0.381 0.000 0.666 275 A CB 1.634 20.520 19.000 -0.190 0.000 1.281 275 A HN 0.733 nan 8.150 nan 0.000 0.421 276 V N 1.083 120.815 119.914 -0.304 0.000 2.472 276 V HA 0.583 4.704 4.120 0.002 0.000 0.290 276 V C 0.173 176.217 176.094 -0.085 0.000 1.037 276 V CA -0.499 61.684 62.300 -0.196 0.000 0.908 276 V CB 1.552 33.302 31.823 -0.123 0.000 0.985 276 V HN 0.807 nan 8.190 nan 0.000 0.454 277 K N 3.051 123.428 120.400 -0.038 0.000 2.507 277 K HA 0.561 4.882 4.320 0.002 0.000 0.253 277 K C 0.875 177.487 176.600 0.021 0.000 0.969 277 K CA 0.470 56.755 56.287 -0.004 0.000 0.908 277 K CB 0.875 33.379 32.500 0.006 0.000 1.127 277 K HN 0.971 nan 8.250 nan 0.000 0.437 278 G N 3.551 112.366 108.800 0.026 0.000 2.686 278 G HA2 -0.366 3.595 3.960 0.002 0.000 0.329 278 G HA3 -0.366 3.595 3.960 0.002 0.000 0.329 278 G C 0.524 175.470 174.900 0.077 0.000 1.187 278 G CA 0.495 45.626 45.100 0.052 0.000 0.965 278 G HN 0.714 nan 8.290 nan 0.000 0.549 279 E N 1.696 121.949 120.200 0.088 0.000 2.444 279 E HA 0.183 4.534 4.350 0.002 0.000 0.191 279 E C 0.484 177.149 176.600 0.108 0.000 1.041 279 E CA 0.078 56.539 56.400 0.102 0.000 0.883 279 E CB 0.207 29.973 29.700 0.110 0.000 1.024 279 E HN 0.523 nan 8.360 nan 0.000 0.470 280 Q N 0.146 120.010 119.800 0.106 0.000 2.356 280 Q HA 0.314 4.655 4.340 0.002 0.000 0.270 280 Q C -1.279 174.817 176.000 0.160 0.000 1.058 280 Q CA -0.621 55.267 55.803 0.141 0.000 0.802 280 Q CB 2.161 30.965 28.738 0.110 0.000 1.303 280 Q HN 0.056 nan 8.270 nan 0.000 0.444 281 F N 3.258 123.268 119.950 0.100 0.000 2.391 281 F HA 0.392 4.921 4.527 0.002 0.000 0.359 281 F C -0.972 174.887 175.800 0.097 0.000 1.122 281 F CA -0.579 57.483 58.000 0.102 0.000 1.120 281 F CB 0.547 39.670 39.000 0.205 0.000 1.142 281 F HN 0.336 nan 8.300 nan 0.000 0.483 282 L N 7.113 128.321 121.223 -0.025 0.000 2.296 282 L HA 0.413 4.754 4.340 0.002 0.000 0.286 282 L C -0.688 176.178 176.870 -0.007 0.000 1.023 282 L CA -0.910 53.952 54.840 0.038 0.000 0.812 282 L CB 1.286 43.344 42.059 -0.002 0.000 1.223 282 L HN 0.400 nan 8.230 nan 0.000 0.421 283 I N 3.047 123.680 120.570 0.104 0.000 2.315 283 I HA 0.126 4.298 4.170 0.002 0.000 0.291 283 I C 0.515 176.637 176.117 0.008 0.000 1.006 283 I CA -0.409 60.923 61.300 0.054 0.000 1.265 283 I CB 0.458 38.569 38.000 0.184 0.000 1.387 283 I HN 0.682 nan 8.210 nan 0.000 0.475 284 N N 7.014 125.637 118.700 -0.130 0.000 2.686 284 N HA -0.226 4.515 4.740 0.002 0.000 0.261 284 N C -0.105 175.304 175.510 -0.169 0.000 1.001 284 N CA 0.526 53.436 53.050 -0.234 0.000 0.764 284 N CB -0.828 37.641 38.487 -0.030 0.000 0.898 284 N HN 0.629 nan 8.380 nan 0.000 0.544 285 H N -3.196 115.881 119.070 0.011 0.000 2.899 285 H HA -0.198 4.359 4.556 0.002 0.000 0.282 285 H C 0.239 175.587 175.328 0.034 0.000 1.198 285 H CA 1.639 57.693 56.048 0.010 0.000 1.140 285 H CB -1.208 28.560 29.762 0.011 0.000 1.317 285 H HN 0.653 nan 8.280 nan 0.000 0.375 286 K N 1.043 121.511 120.400 0.113 0.000 2.513 286 K HA 0.291 4.612 4.320 0.002 0.000 0.251 286 K C -2.905 173.777 176.600 0.136 0.000 0.939 286 K CA -1.970 54.388 56.287 0.118 0.000 0.793 286 K CB 2.290 34.861 32.500 0.118 0.000 1.241 286 K HN -0.261 nan 8.250 nan 0.000 0.431 287 P HA -0.097 nan 4.420 nan 0.000 0.256 287 P C -1.048 176.356 177.300 0.174 0.000 1.173 287 P CA 0.445 63.636 63.100 0.152 0.000 0.768 287 P CB -0.089 31.674 31.700 0.105 0.000 0.758 288 F N 4.829 124.816 119.950 0.061 0.000 2.458 288 F HA 0.516 5.044 4.527 0.002 0.000 0.330 288 F C -0.846 174.935 175.800 -0.031 0.000 1.082 288 F CA -0.983 56.982 58.000 -0.058 0.000 0.995 288 F CB 1.398 40.300 39.000 -0.163 0.000 1.170 288 F HN 0.187 nan 8.300 nan 0.000 0.478 289 Y N 5.933 125.849 120.300 -0.640 0.000 2.326 289 Y HA 0.439 4.990 4.550 0.002 0.000 0.329 289 Y C -1.430 174.161 175.900 -0.514 0.000 0.973 289 Y CA -1.190 56.710 58.100 -0.334 0.000 1.162 289 Y CB 0.715 39.013 38.460 -0.269 0.000 1.147 289 Y HN 0.498 nan 8.280 nan 0.000 0.456 290 F N 3.858 123.566 119.950 -0.403 0.000 2.484 290 F HA 0.351 4.880 4.527 0.002 0.000 0.360 290 F C 0.817 176.405 175.800 -0.352 0.000 1.101 290 F CA 0.334 58.227 58.000 -0.179 0.000 1.251 290 F CB 1.016 39.869 39.000 -0.245 0.000 1.132 290 F HN 0.481 nan 8.300 nan 0.000 0.570 291 T N 0.328 114.733 114.554 -0.249 0.000 2.900 291 T HA 0.888 5.239 4.350 0.002 0.000 0.295 291 T C -0.187 174.075 174.700 -0.729 0.000 1.044 291 T CA -0.227 61.464 62.100 -0.681 0.000 0.995 291 T CB 1.812 69.938 68.868 -1.237 0.000 1.072 291 T HN 1.197 nan 8.240 nan 0.000 0.473 292 G N 1.065 109.212 108.800 -1.089 0.000 2.250 292 G HA2 0.292 4.253 3.960 0.002 0.000 0.252 292 G HA3 0.292 4.253 3.960 0.002 0.000 0.252 292 G C -1.789 172.891 174.900 -0.368 0.000 1.325 292 G CA -0.854 43.818 45.100 -0.712 0.000 1.091 292 G HN 0.799 nan 8.290 nan 0.000 0.476 293 F N 0.705 120.768 119.950 0.188 0.000 2.593 293 F HA 0.677 5.206 4.527 0.002 0.000 0.320 293 F C 1.001 176.917 175.800 0.193 0.000 1.060 293 F CA 0.022 58.164 58.000 0.238 0.000 0.940 293 F CB 2.180 41.327 39.000 0.246 0.000 1.268 293 F HN 0.791 nan 8.300 nan 0.000 0.475 294 G N 1.469 110.531 108.800 0.437 0.000 2.370 294 G HA2 0.597 4.558 3.960 0.002 0.000 0.272 294 G HA3 0.597 4.558 3.960 0.002 0.000 0.272 294 G C -0.589 174.312 174.900 0.003 0.000 1.208 294 G CA -0.464 44.836 45.100 0.334 0.000 0.856 294 G HN 0.570 nan 8.290 nan 0.000 0.500 295 R N 0.307 120.734 120.500 -0.121 0.000 2.912 295 R HA 0.531 4.872 4.340 0.002 0.000 0.262 295 R C -0.993 175.032 176.300 -0.457 0.000 1.057 295 R CA -0.971 54.967 56.100 -0.271 0.000 0.981 295 R CB 2.018 32.216 30.300 -0.172 0.000 1.201 295 R HN 0.552 nan 8.270 nan 0.000 0.484 296 H N 0.509 119.343 119.070 -0.393 0.000 2.855 296 H HA 0.271 4.829 4.556 0.002 0.000 0.363 296 H C -0.876 174.199 175.328 -0.421 0.000 1.185 296 H CA -0.677 55.127 56.048 -0.406 0.000 1.174 296 H CB 2.094 31.508 29.762 -0.581 0.000 1.857 296 H HN 0.454 nan 8.280 nan 0.000 0.565 297 E N 1.867 122.017 120.200 -0.083 0.000 2.028 297 E HA 0.192 4.543 4.350 0.002 0.000 0.266 297 E C -0.830 175.666 176.600 -0.173 0.000 0.962 297 E CA -0.285 55.977 56.400 -0.231 0.000 0.784 297 E CB 0.993 30.572 29.700 -0.201 0.000 1.114 297 E HN 0.361 nan 8.360 nan 0.000 0.414 298 D N 2.261 122.553 120.400 -0.179 0.000 2.836 298 D HA 0.523 5.164 4.640 0.002 0.000 0.215 298 D C -1.752 174.459 176.300 -0.148 0.000 1.255 298 D CA -0.365 53.555 54.000 -0.133 0.000 0.822 298 D CB 1.920 42.751 40.800 0.051 0.000 1.656 298 D HN 0.417 nan 8.370 nan 0.000 0.511 299 A N 2.783 125.488 122.820 -0.193 0.000 2.540 299 A HA 0.388 4.709 4.320 0.002 0.000 0.291 299 A C 0.247 177.721 177.584 -0.184 0.000 1.083 299 A CA -0.426 51.505 52.037 -0.178 0.000 0.650 299 A CB 1.127 19.993 19.000 -0.222 0.000 1.292 299 A HN 0.457 nan 8.150 nan 0.000 0.435 300 D N -0.481 119.826 120.400 -0.156 0.000 2.104 300 D HA -0.086 4.555 4.640 0.002 0.000 0.194 300 D C 1.487 177.695 176.300 -0.153 0.000 0.994 300 D CA 2.228 56.148 54.000 -0.133 0.000 0.830 300 D CB 0.115 40.848 40.800 -0.113 0.000 0.959 300 D HN 0.455 nan 8.370 nan 0.000 0.452 301 L N -0.560 120.554 121.223 -0.180 0.000 2.766 301 L HA 0.168 4.509 4.340 0.002 0.000 0.241 301 L C 1.048 177.778 176.870 -0.234 0.000 1.080 301 L CA -0.322 54.410 54.840 -0.179 0.000 0.909 301 L CB 0.185 42.155 42.059 -0.148 0.000 1.277 301 L HN -0.145 nan 8.230 nan 0.000 0.510 302 R N 0.699 121.048 120.500 -0.252 0.000 2.582 302 R HA 0.430 4.771 4.340 0.002 0.000 0.271 302 R C 0.510 176.552 176.300 -0.429 0.000 1.078 302 R CA 0.302 56.229 56.100 -0.288 0.000 1.127 302 R CB 0.907 31.055 30.300 -0.254 0.000 1.038 302 R HN -0.015 nan 8.270 nan 0.000 0.500 303 G N 1.431 109.870 108.800 -0.602 0.000 2.728 303 G HA2 -0.024 3.937 3.960 0.002 0.000 0.223 303 G HA3 -0.024 3.937 3.960 0.002 0.000 0.223 303 G C 0.525 174.907 174.900 -0.863 0.000 1.379 303 G CA -0.349 44.054 45.100 -1.162 0.000 0.870 303 G HN 0.556 nan 8.290 nan 0.000 0.591 304 K N 0.680 120.554 120.400 -0.876 0.000 2.373 304 K HA 0.261 4.582 4.320 0.002 0.000 0.202 304 K C 1.021 177.243 176.600 -0.630 0.000 1.025 304 K CA -0.091 55.761 56.287 -0.725 0.000 1.115 304 K CB 1.192 33.204 32.500 -0.813 0.000 0.858 304 K HN 0.266 nan 8.250 nan 0.000 0.525 305 G N 1.539 110.034 108.800 -0.508 0.000 2.353 305 G HA2 -0.021 3.940 3.960 0.002 0.000 0.239 305 G HA3 -0.021 3.940 3.960 0.002 0.000 0.239 305 G C -0.474 174.349 174.900 -0.128 0.000 1.295 305 G CA -0.286 44.693 45.100 -0.202 0.000 0.884 305 G HN 0.152 nan 8.290 nan 0.000 0.537 306 F N 1.363 121.235 119.950 -0.130 0.000 2.553 306 F HA 0.367 4.896 4.527 0.002 0.000 0.356 306 F C 0.281 176.018 175.800 -0.105 0.000 1.142 306 F CA 0.024 57.958 58.000 -0.110 0.000 1.322 306 F CB 1.238 40.205 39.000 -0.057 0.000 1.126 306 F HN 0.475 nan 8.300 nan 0.000 0.599 307 D N 3.942 123.577 120.400 -1.276 0.000 2.861 307 D HA 0.205 4.846 4.640 0.002 0.000 0.216 307 D C 0.084 175.775 176.300 -1.016 0.000 1.323 307 D CA -0.530 52.950 54.000 -0.867 0.000 0.917 307 D CB 0.745 41.270 40.800 -0.457 0.000 1.582 307 D HN 0.382 nan 8.370 nan 0.000 0.576 308 N N 1.976 120.311 118.700 -0.609 0.000 2.069 308 N HA -0.135 4.606 4.740 0.002 0.000 0.191 308 N C 1.764 177.160 175.510 -0.191 0.000 1.031 308 N CA 1.111 54.011 53.050 -0.251 0.000 0.852 308 N CB -0.057 38.446 38.487 0.026 0.000 1.018 308 N HN 0.333 nan 8.380 nan 0.000 0.423 309 V N 1.534 121.345 119.914 -0.172 0.000 2.332 309 V HA -0.196 3.925 4.120 0.002 0.000 0.248 309 V C 2.403 178.399 176.094 -0.163 0.000 1.055 309 V CA 1.146 63.371 62.300 -0.125 0.000 1.038 309 V CB -0.518 31.233 31.823 -0.121 0.000 0.651 309 V HN 0.211 nan 8.190 nan 0.000 0.450 310 L N -0.490 120.578 121.223 -0.258 0.000 2.046 310 L HA -0.173 4.168 4.340 0.002 0.000 0.208 310 L C 2.305 179.002 176.870 -0.288 0.000 1.077 310 L CA 2.229 56.906 54.840 -0.272 0.000 0.747 310 L CB -0.528 41.332 42.059 -0.332 0.000 0.896 310 L HN 0.336 nan 8.230 nan 0.000 0.432 311 M N -1.779 117.614 119.600 -0.345 0.000 2.132 311 M HA -0.170 4.311 4.480 0.002 0.000 0.263 311 M C 2.005 178.095 176.300 -0.350 0.000 1.065 311 M CA 1.945 57.057 55.300 -0.313 0.000 1.122 311 M CB -0.074 32.424 32.600 -0.170 0.000 1.365 311 M HN 0.164 nan 8.290 nan 0.000 0.411 312 V N 0.065 119.839 119.914 -0.233 0.000 2.295 312 V HA -0.316 3.805 4.120 0.002 0.000 0.246 312 V C 2.597 178.594 176.094 -0.163 0.000 1.049 312 V CA 2.220 64.413 62.300 -0.178 0.000 1.024 312 V CB -1.275 30.581 31.823 0.055 0.000 0.648 312 V HN 0.605 nan 8.190 nan 0.000 0.447 313 H N 0.119 119.066 119.070 -0.206 0.000 2.321 313 H HA -0.178 4.379 4.556 0.002 0.000 0.300 313 H C 2.203 177.375 175.328 -0.261 0.000 1.087 313 H CA 2.132 58.063 56.048 -0.196 0.000 1.319 313 H CB -0.071 29.578 29.762 -0.188 0.000 1.379 313 H HN 0.404 nan 8.280 nan 0.000 0.501 314 D N -0.232 120.008 120.400 -0.266 0.000 2.123 314 D HA -0.145 4.496 4.640 0.002 0.000 0.196 314 D C 2.235 178.178 176.300 -0.596 0.000 0.992 314 D CA 0.963 54.684 54.000 -0.463 0.000 0.833 314 D CB -0.467 39.912 40.800 -0.701 0.000 0.954 314 D HN 0.553 nan 8.370 nan 0.000 0.455 315 H N 0.118 118.841 119.070 -0.578 0.000 2.389 315 H HA 0.063 4.621 4.556 0.002 0.000 0.299 315 H C 2.053 177.259 175.328 -0.202 0.000 1.081 315 H CA 1.148 56.886 56.048 -0.516 0.000 1.345 315 H CB -0.029 29.107 29.762 -1.043 0.000 1.393 315 H HN 0.090 nan 8.280 nan 0.000 0.520 316 A N 1.132 123.894 122.820 -0.097 0.000 1.940 316 A HA -0.132 4.189 4.320 0.002 0.000 0.219 316 A C 2.652 180.231 177.584 -0.007 0.000 1.176 316 A CA 1.121 53.136 52.037 -0.036 0.000 0.631 316 A CB -0.789 18.112 19.000 -0.165 0.000 0.814 316 A HN 0.274 nan 8.150 nan 0.000 0.446 317 L N -1.459 119.676 121.223 -0.147 0.000 2.109 317 L HA -0.123 4.218 4.340 0.002 0.000 0.207 317 L C 2.852 179.908 176.870 0.310 0.000 1.086 317 L CA 1.154 55.974 54.840 -0.033 0.000 0.760 317 L CB -0.422 41.394 42.059 -0.405 0.000 0.910 317 L HN 0.412 nan 8.230 nan 0.000 0.437 318 M N -0.361 119.349 119.600 0.184 0.000 2.132 318 M HA -0.215 4.267 4.480 0.002 0.000 0.263 318 M C 1.934 178.454 176.300 0.366 0.000 1.065 318 M CA 1.942 57.440 55.300 0.329 0.000 1.122 318 M CB -0.558 32.096 32.600 0.089 0.000 1.365 318 M HN 0.229 nan 8.290 nan 0.000 0.411 319 D N -0.222 120.358 120.400 0.300 0.000 2.092 319 D HA -0.253 4.388 4.640 0.002 0.000 0.193 319 D C 1.736 178.241 176.300 0.342 0.000 0.994 319 D CA 1.726 55.910 54.000 0.307 0.000 0.828 319 D CB -0.360 40.611 40.800 0.285 0.000 0.963 319 D HN 0.441 nan 8.370 nan 0.000 0.450 320 W N 0.735 122.139 121.300 0.173 0.000 2.321 320 W HA -0.160 4.501 4.660 0.002 0.000 0.306 320 W C 2.064 178.729 176.519 0.244 0.000 1.217 320 W CA 1.637 59.090 57.345 0.179 0.000 1.257 320 W CB -0.454 29.088 29.460 0.137 0.000 1.145 320 W HN 0.152 nan 8.180 nan 0.000 0.509 321 I N 0.215 120.994 120.570 0.347 0.000 3.251 321 I HA 0.115 4.287 4.170 0.002 0.000 0.277 321 I C 1.758 178.083 176.117 0.347 0.000 1.268 321 I CA 1.319 62.723 61.300 0.173 0.000 1.449 321 I CB -0.556 37.832 38.000 0.648 0.000 1.083 321 I HN 0.312 nan 8.210 nan 0.000 0.464 322 G N 0.813 109.810 108.800 0.328 0.000 2.144 322 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 322 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 322 G C 0.457 175.439 174.900 0.137 0.000 0.988 322 G CA -0.037 45.234 45.100 0.284 0.000 0.659 322 G HN 0.681 nan 8.290 nan 0.000 0.522 323 A N 0.364 123.279 122.820 0.159 0.000 2.540 323 A HA 0.505 4.826 4.320 0.002 0.000 0.239 323 A C 1.198 178.803 177.584 0.035 0.000 1.061 323 A CA 1.229 53.205 52.037 -0.102 0.000 0.758 323 A CB 0.135 19.264 19.000 0.216 0.000 0.991 323 A HN 1.286 nan 8.150 nan 0.000 0.502 324 N N -0.227 118.437 118.700 -0.060 0.000 2.181 324 N HA 0.108 4.849 4.740 0.002 0.000 0.207 324 N C -0.195 175.421 175.510 0.177 0.000 1.182 324 N CA 0.543 53.662 53.050 0.115 0.000 0.893 324 N CB 0.445 38.902 38.487 -0.049 0.000 1.032 324 N HN 0.665 nan 8.380 nan 0.000 0.513 325 S N -0.965 114.810 115.700 0.126 0.000 2.550 325 S HA 0.678 5.149 4.470 0.002 0.000 0.270 325 S C -1.246 173.491 174.600 0.228 0.000 1.145 325 S CA -0.960 57.329 58.200 0.148 0.000 0.852 325 S CB 1.283 64.622 63.200 0.232 0.000 1.119 325 S HN 0.366 nan 8.310 nan 0.000 0.465 326 Y N -0.604 119.745 120.300 0.082 0.000 2.689 326 Y HA 0.813 5.364 4.550 0.002 0.000 0.333 326 Y C -0.832 175.051 175.900 -0.028 0.000 1.190 326 Y CA -1.354 56.779 58.100 0.056 0.000 1.063 326 Y CB 1.093 39.592 38.460 0.064 0.000 1.294 326 Y HN 0.993 nan 8.280 nan 0.000 0.466 327 R N 0.833 121.389 120.500 0.092 0.000 2.562 327 R HA 0.491 4.832 4.340 0.002 0.000 0.298 327 R C -1.024 175.149 176.300 -0.212 0.000 0.961 327 R CA -0.519 55.511 56.100 -0.117 0.000 0.881 327 R CB 1.653 31.893 30.300 -0.100 0.000 1.159 327 R HN 0.967 nan 8.270 nan 0.000 0.450 328 T N 1.339 115.575 114.554 -0.530 0.000 2.775 328 T HA 0.159 4.510 4.350 0.002 0.000 0.287 328 T C -0.092 174.107 174.700 -0.836 0.000 0.909 328 T CA -0.462 60.837 62.100 -1.335 0.000 1.081 328 T CB 0.471 68.552 68.868 -1.311 0.000 0.891 328 T HN 0.415 nan 8.240 nan 0.000 0.544 329 S N 4.079 119.336 115.700 -0.737 0.000 2.510 329 S HA 0.166 4.637 4.470 0.002 0.000 0.279 329 S C 0.698 174.684 174.600 -1.024 0.000 1.284 329 S CA -0.487 57.204 58.200 -0.849 0.000 1.059 329 S CB -0.435 62.194 63.200 -0.951 0.000 0.901 329 S HN 1.025 nan 8.310 nan 0.000 0.491 330 H N 0.261 119.082 119.070 -0.415 0.000 3.010 330 H HA -0.259 4.298 4.556 0.002 0.000 0.272 330 H C -0.619 174.621 175.328 -0.147 0.000 1.151 330 H CA 1.424 57.367 56.048 -0.177 0.000 1.159 330 H CB -2.109 27.782 29.762 0.216 0.000 1.295 330 H HN 0.793 nan 8.280 nan 0.000 0.344 331 Y N -6.526 113.678 120.300 -0.160 0.000 2.786 331 Y HA 0.482 5.033 4.550 0.002 0.000 0.365 331 Y C -3.405 172.366 175.900 -0.215 0.000 1.171 331 Y CA -2.873 54.975 58.100 -0.419 0.000 1.214 331 Y CB 0.324 37.978 38.460 -1.344 0.000 1.411 331 Y HN -0.296 nan 8.280 nan 0.000 0.485 332 P HA 0.260 nan 4.420 nan 0.000 0.279 332 P C -0.818 176.730 177.300 0.413 0.000 1.239 332 P CA 0.039 63.221 63.100 0.137 0.000 0.789 332 P CB 0.574 32.391 31.700 0.195 0.000 0.933 333 Y N 0.465 120.851 120.300 0.144 0.000 2.340 333 Y HA 0.421 4.972 4.550 0.002 0.000 0.327 333 Y C 1.327 177.315 175.900 0.147 0.000 1.321 333 Y CA -1.795 56.410 58.100 0.174 0.000 1.433 333 Y CB 0.643 39.180 38.460 0.129 0.000 1.373 333 Y HN 0.301 nan 8.280 nan 0.000 0.538 334 A N 1.567 124.560 122.820 0.288 0.000 2.524 334 A HA -0.018 4.304 4.320 0.002 0.000 0.250 334 A C 1.172 178.782 177.584 0.044 0.000 1.078 334 A CA -0.578 51.509 52.037 0.083 0.000 0.761 334 A CB 0.084 19.046 19.000 -0.063 0.000 1.012 334 A HN 0.800 nan 8.150 nan 0.000 0.500 335 E N 3.123 123.319 120.200 -0.006 0.000 2.219 335 E HA -0.263 4.088 4.350 0.002 0.000 0.198 335 E C 0.928 177.521 176.600 -0.012 0.000 0.998 335 E CA 1.750 58.139 56.400 -0.018 0.000 0.818 335 E CB -0.455 29.269 29.700 0.040 0.000 0.741 335 E HN 0.825 nan 8.360 nan 0.000 0.477 336 E N 0.468 120.617 120.200 -0.086 0.000 2.130 336 E HA -0.126 4.225 4.350 0.002 0.000 0.196 336 E C 2.033 178.736 176.600 0.172 0.000 0.998 336 E CA 1.461 57.848 56.400 -0.020 0.000 0.806 336 E CB -0.220 29.322 29.700 -0.263 0.000 0.738 336 E HN 0.218 nan 8.360 nan 0.000 0.459 337 M N -0.468 119.251 119.600 0.198 0.000 2.213 337 M HA -0.090 4.391 4.480 0.002 0.000 0.263 337 M C 2.072 178.576 176.300 0.341 0.000 1.062 337 M CA 1.256 56.752 55.300 0.327 0.000 1.105 337 M CB -0.504 32.314 32.600 0.363 0.000 1.385 337 M HN 0.169 nan 8.290 nan 0.000 0.417 338 L N -0.612 120.712 121.223 0.170 0.000 2.209 338 L HA -0.139 4.202 4.340 0.002 0.000 0.207 338 L C 2.030 179.005 176.870 0.175 0.000 1.094 338 L CA 0.606 55.476 54.840 0.051 0.000 0.790 338 L CB -0.525 41.296 42.059 -0.397 0.000 0.932 338 L HN 0.210 nan 8.230 nan 0.000 0.447 339 D N -0.435 120.093 120.400 0.215 0.000 2.117 339 D HA -0.250 4.391 4.640 0.002 0.000 0.197 339 D C 1.825 178.294 176.300 0.281 0.000 0.987 339 D CA 1.083 55.247 54.000 0.274 0.000 0.829 339 D CB -0.193 40.736 40.800 0.215 0.000 0.961 339 D HN 0.439 nan 8.370 nan 0.000 0.460 340 W N 2.115 123.484 121.300 0.115 0.000 2.355 340 W HA -0.131 4.531 4.660 0.002 0.000 0.309 340 W C 2.226 178.846 176.519 0.169 0.000 1.206 340 W CA 1.889 59.275 57.345 0.068 0.000 1.284 340 W CB -0.384 28.912 29.460 -0.274 0.000 1.145 340 W HN -0.055 nan 8.180 nan 0.000 0.502 341 A N 0.558 123.698 122.820 0.535 0.000 1.898 341 A HA -0.216 4.105 4.320 0.002 0.000 0.216 341 A C 1.737 179.600 177.584 0.465 0.000 1.181 341 A CA 2.010 54.349 52.037 0.504 0.000 0.620 341 A CB -1.000 18.251 19.000 0.419 0.000 0.819 341 A HN 0.212 nan 8.150 nan 0.000 0.442 342 D N -0.599 120.058 120.400 0.428 0.000 2.104 342 D HA -0.179 4.462 4.640 0.002 0.000 0.194 342 D C 1.894 178.379 176.300 0.308 0.000 0.994 342 D CA 1.713 56.019 54.000 0.511 0.000 0.830 342 D CB -0.310 40.738 40.800 0.413 0.000 0.959 342 D HN 0.762 nan 8.370 nan 0.000 0.452 343 E N -0.612 119.665 120.200 0.128 0.000 2.158 343 E HA -0.141 4.210 4.350 0.002 0.000 0.191 343 E C 1.132 177.525 176.600 -0.344 0.000 0.982 343 E CA 0.739 57.050 56.400 -0.148 0.000 0.823 343 E CB 0.115 29.672 29.700 -0.239 0.000 0.766 343 E HN 0.337 nan 8.360 nan 0.000 0.468 344 H N -1.416 117.546 119.070 -0.181 0.000 2.586 344 H HA 0.307 4.864 4.556 0.002 0.000 0.273 344 H C 0.762 176.036 175.328 -0.091 0.000 0.997 344 H CA 0.605 56.559 56.048 -0.158 0.000 1.177 344 H CB 1.358 31.058 29.762 -0.104 0.000 1.471 344 H HN 0.291 nan 8.280 nan 0.000 0.538 345 G N 1.124 109.909 108.800 -0.026 0.000 2.198 345 G HA2 -0.280 3.681 3.960 0.002 0.000 0.257 345 G HA3 -0.280 3.681 3.960 0.002 0.000 0.257 345 G C 0.011 175.083 174.900 0.286 0.000 1.042 345 G CA 0.210 45.182 45.100 -0.214 0.000 0.791 345 G HN 0.351 nan 8.290 nan 0.000 0.502 346 I N -0.218 120.610 120.570 0.430 0.000 2.519 346 I HA 0.380 4.551 4.170 0.002 0.000 0.287 346 I C 0.938 177.266 176.117 0.351 0.000 1.047 346 I CA -0.974 60.581 61.300 0.426 0.000 1.381 346 I CB 1.414 39.707 38.000 0.489 0.000 1.417 346 I HN -0.118 nan 8.210 nan 0.000 0.540 347 V N 6.586 126.620 119.914 0.201 0.000 2.465 347 V HA 0.288 4.409 4.120 0.002 0.000 0.279 347 V C 0.055 176.047 176.094 -0.170 0.000 1.045 347 V CA -0.450 61.835 62.300 -0.025 0.000 0.938 347 V CB 1.618 33.283 31.823 -0.263 0.000 0.986 347 V HN 0.420 nan 8.190 nan 0.000 0.467 348 V N 6.414 126.177 119.914 -0.252 0.000 2.483 348 V HA 0.452 4.573 4.120 0.002 0.000 0.297 348 V C -0.185 175.730 176.094 -0.300 0.000 1.027 348 V CA -0.452 61.590 62.300 -0.429 0.000 0.855 348 V CB 1.868 33.423 31.823 -0.447 0.000 0.995 348 V HN 0.678 nan 8.190 nan 0.000 0.424 349 I N 4.038 124.430 120.570 -0.297 0.000 2.308 349 I HA 0.242 4.413 4.170 0.002 0.000 0.293 349 I C 0.092 176.093 176.117 -0.193 0.000 1.078 349 I CA 0.004 61.160 61.300 -0.241 0.000 1.292 349 I CB 0.623 38.455 38.000 -0.281 0.000 1.423 349 I HN 0.532 nan 8.210 nan 0.000 0.493 350 D N 6.622 126.977 120.400 -0.076 0.000 2.304 350 D HA 0.205 4.846 4.640 0.002 0.000 0.250 350 D C -0.411 175.937 176.300 0.079 0.000 1.107 350 D CA 0.061 54.082 54.000 0.036 0.000 0.885 350 D CB 1.166 42.160 40.800 0.324 0.000 1.192 350 D HN 0.564 nan 8.370 nan 0.000 0.436 351 E N 1.136 121.312 120.200 -0.040 0.000 2.314 351 E HA 0.363 4.714 4.350 0.002 0.000 0.272 351 E C -0.572 176.011 176.600 -0.028 0.000 0.884 351 E CA -0.785 55.596 56.400 -0.032 0.000 0.753 351 E CB 1.285 30.932 29.700 -0.088 0.000 1.213 351 E HN 0.427 nan 8.360 nan 0.000 0.432 352 T N 0.464 115.034 114.554 0.026 0.000 2.754 352 T HA 0.383 4.734 4.350 0.002 0.000 0.286 352 T C 0.893 175.637 174.700 0.073 0.000 0.997 352 T CA 0.156 62.290 62.100 0.057 0.000 0.982 352 T CB 1.264 70.187 68.868 0.091 0.000 1.027 352 T HN 0.480 nan 8.240 nan 0.000 0.529 353 A N 0.275 123.167 122.820 0.120 0.000 2.302 353 A HA 0.577 4.898 4.320 0.002 0.000 0.219 353 A C 1.494 179.188 177.584 0.182 0.000 1.243 353 A CA 0.142 52.277 52.037 0.162 0.000 0.856 353 A CB -1.004 18.149 19.000 0.254 0.000 0.893 353 A HN 1.221 nan 8.150 nan 0.000 0.491 354 A N 0.478 123.382 122.820 0.141 0.000 3.004 354 A HA 0.525 4.846 4.320 0.002 0.000 0.286 354 A C -0.074 177.706 177.584 0.326 0.000 1.632 354 A CA -0.119 52.044 52.037 0.210 0.000 1.339 354 A CB -0.577 18.272 19.000 -0.252 0.000 1.136 354 A HN 0.662 nan 8.150 nan 0.000 0.577 355 V N 1.399 121.490 119.914 0.296 0.000 2.960 355 V HA 0.789 4.910 4.120 0.002 0.000 0.315 355 V C 0.901 177.131 176.094 0.227 0.000 1.087 355 V CA 0.741 63.181 62.300 0.234 0.000 0.982 355 V CB 1.762 33.656 31.823 0.119 0.000 1.039 355 V HN 1.851 nan 8.190 nan 0.000 0.437 356 G N 3.923 112.870 108.800 0.245 0.000 2.132 356 G HA2 -0.262 3.699 3.960 0.002 0.000 0.228 356 G HA3 -0.262 3.699 3.960 0.002 0.000 0.228 356 G C 0.217 175.219 174.900 0.170 0.000 1.000 356 G CA 0.523 45.770 45.100 0.244 0.000 0.693 356 G HN 0.817 nan 8.290 nan 0.000 0.515 357 F N 0.646 120.723 119.950 0.212 0.000 2.641 357 F HA 0.139 4.667 4.527 0.002 0.000 0.298 357 F C 1.628 177.476 175.800 0.080 0.000 1.146 357 F CA 0.875 58.980 58.000 0.175 0.000 1.464 357 F CB 0.126 39.246 39.000 0.201 0.000 1.101 357 F HN 0.241 nan 8.300 nan 0.000 0.585 358 N N 0.194 119.012 118.700 0.198 0.000 2.417 358 N HA 0.244 4.985 4.740 0.002 0.000 0.300 358 N C -0.153 175.356 175.510 -0.001 0.000 1.102 358 N CA -0.272 52.867 53.050 0.148 0.000 0.886 358 N CB 1.680 40.309 38.487 0.238 0.000 1.203 358 N HN -0.107 nan 8.380 nan 0.000 0.496 359 L N 1.490 122.693 121.223 -0.033 0.000 2.857 359 L HA 0.335 4.676 4.340 0.002 0.000 0.249 359 L C 0.929 177.737 176.870 -0.105 0.000 1.172 359 L CA 0.471 55.225 54.840 -0.142 0.000 0.980 359 L CB -0.229 41.731 42.059 -0.165 0.000 1.299 359 L HN 0.493 nan 8.230 nan 0.000 0.535 360 S N -1.498 114.172 115.700 -0.051 0.000 2.666 360 S HA 0.252 4.724 4.470 0.002 0.000 0.239 360 S C 1.611 176.171 174.600 -0.067 0.000 1.031 360 S CA -0.249 57.829 58.200 -0.203 0.000 1.015 360 S CB 0.513 63.343 63.200 -0.616 0.000 0.981 360 S HN 0.206 nan 8.310 nan 0.000 0.547 361 L N 1.700 122.998 121.223 0.125 0.000 2.083 361 L HA 0.117 4.458 4.340 0.002 0.000 0.209 361 L C 1.437 178.320 176.870 0.021 0.000 1.083 361 L CA 1.073 56.012 54.840 0.165 0.000 0.752 361 L CB -0.566 41.576 42.059 0.139 0.000 0.899 361 L HN 0.552 nan 8.230 nan 0.000 0.433 371 P HA 0.507 nan 4.420 nan 0.000 0.284 371 P C 0.295 177.525 177.300 -0.116 0.000 1.253 371 P CA -0.274 62.768 63.100 -0.097 0.000 0.800 371 P CB 1.910 33.486 31.700 -0.207 0.000 0.961 372 K N 0.797 121.133 120.400 -0.107 0.000 2.062 372 K HA -0.008 4.314 4.320 0.002 0.000 0.205 372 K C 0.335 176.873 176.600 -0.103 0.000 1.051 372 K CA 1.190 57.424 56.287 -0.088 0.000 0.941 372 K CB 0.299 32.760 32.500 -0.066 0.000 0.719 372 K HN 0.437 nan 8.250 nan 0.000 0.440 373 E N 0.873 120.992 120.200 -0.136 0.000 2.186 373 E HA 0.020 4.371 4.350 0.002 0.000 0.255 373 E C 0.262 176.727 176.600 -0.225 0.000 0.881 373 E CA -0.245 56.079 56.400 -0.126 0.000 0.752 373 E CB 1.684 31.337 29.700 -0.078 0.000 1.176 373 E HN 0.020 nan 8.360 nan 0.000 0.421 374 L N 3.720 124.793 121.223 -0.251 0.000 1.997 374 L HA -0.203 4.138 4.340 0.002 0.000 0.216 374 L C 0.238 176.729 176.870 -0.632 0.000 1.074 374 L CA 2.050 56.603 54.840 -0.480 0.000 0.763 374 L CB -0.318 41.441 42.059 -0.500 0.000 0.890 374 L HN 0.433 nan 8.230 nan 0.000 0.434 375 Y N 0.043 120.236 120.300 -0.178 0.000 2.518 375 Y HA 0.535 5.086 4.550 0.002 0.000 0.344 375 Y C 0.426 176.242 175.900 -0.141 0.000 0.982 375 Y CA 0.162 58.155 58.100 -0.178 0.000 1.234 375 Y CB 0.582 38.947 38.460 -0.158 0.000 1.114 375 Y HN 0.140 nan 8.280 nan 0.000 0.515 376 S N 1.164 116.816 115.700 -0.080 0.000 2.611 376 S HA 0.237 4.708 4.470 0.002 0.000 0.270 376 S C 0.205 174.731 174.600 -0.125 0.000 1.131 376 S CA -0.839 57.307 58.200 -0.090 0.000 0.826 376 S CB 0.768 63.890 63.200 -0.131 0.000 1.095 376 S HN 0.529 nan 8.310 nan 0.000 0.461 377 E N 1.668 121.819 120.200 -0.082 0.000 2.219 377 E HA -0.181 4.170 4.350 0.002 0.000 0.198 377 E C 1.674 178.195 176.600 -0.131 0.000 0.998 377 E CA 1.947 58.303 56.400 -0.073 0.000 0.818 377 E CB -0.253 29.422 29.700 -0.043 0.000 0.741 377 E HN 0.803 nan 8.360 nan 0.000 0.477 378 E N -0.010 120.072 120.200 -0.198 0.000 2.216 378 E HA 0.039 4.390 4.350 0.002 0.000 0.192 378 E C 1.545 177.793 176.600 -0.587 0.000 0.988 378 E CA 1.046 57.286 56.400 -0.267 0.000 0.834 378 E CB 0.082 29.652 29.700 -0.217 0.000 0.772 378 E HN 0.231 nan 8.360 nan 0.000 0.479 379 A N 1.089 123.451 122.820 -0.763 0.000 1.976 379 A HA 0.394 4.715 4.320 0.002 0.000 0.199 379 A C 0.380 177.349 177.584 -1.024 0.000 2.152 379 A CA 0.028 51.119 52.037 -1.577 0.000 1.086 379 A CB 0.674 18.884 19.000 -1.316 0.000 1.181 379 A HN 0.054 nan 8.150 nan 0.000 0.642 380 V N 2.704 122.301 119.914 -0.530 0.000 2.407 380 V HA 0.462 4.584 4.120 0.002 0.000 0.291 380 V C -1.207 174.886 176.094 -0.000 0.000 1.018 380 V CA -0.628 61.601 62.300 -0.118 0.000 0.842 380 V CB 1.059 32.785 31.823 -0.161 0.000 0.996 380 V HN 0.822 nan 8.190 nan 0.000 0.426 381 N N 3.438 122.212 118.700 0.123 0.000 2.701 381 N HA 0.500 5.241 4.740 0.002 0.000 0.290 381 N C 1.178 176.814 175.510 0.209 0.000 1.338 381 N CA -0.180 52.949 53.050 0.132 0.000 0.799 381 N CB 0.926 39.456 38.487 0.071 0.000 1.491 381 N HN 0.400 nan 8.380 nan 0.000 0.540 382 G N -0.019 108.867 108.800 0.143 0.000 2.574 382 G HA2 -0.399 3.562 3.960 0.002 0.000 0.220 382 G HA3 -0.399 3.562 3.960 0.002 0.000 0.220 382 G C 1.041 176.014 174.900 0.122 0.000 1.173 382 G CA 1.479 46.646 45.100 0.111 0.000 0.772 382 G HN 0.802 nan 8.290 nan 0.000 0.585 383 E N -0.477 119.792 120.200 0.115 0.000 2.097 383 E HA -0.153 4.198 4.350 0.002 0.000 0.196 383 E C 2.680 179.382 176.600 0.171 0.000 1.000 383 E CA 1.747 58.217 56.400 0.117 0.000 0.804 383 E CB -0.142 29.618 29.700 0.101 0.000 0.740 383 E HN 0.447 nan 8.360 nan 0.000 0.454 384 T N 0.096 114.796 114.554 0.243 0.000 2.777 384 T HA -0.184 4.167 4.350 0.002 0.000 0.266 384 T C 1.774 176.728 174.700 0.423 0.000 1.040 384 T CA 1.227 63.545 62.100 0.362 0.000 1.141 384 T CB -0.217 68.924 68.868 0.454 0.000 0.868 384 T HN 0.247 nan 8.240 nan 0.000 0.444 385 Q N 0.568 120.595 119.800 0.379 0.000 2.234 385 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 385 Q C 2.260 178.310 176.000 0.084 0.000 0.980 385 Q CA 1.256 57.145 55.803 0.142 0.000 0.869 385 Q CB -0.032 28.637 28.738 -0.114 0.000 0.912 385 Q HN 0.638 nan 8.270 nan 0.000 0.436 386 Q N -0.550 119.317 119.800 0.112 0.000 2.020 386 Q HA -0.080 4.261 4.340 0.002 0.000 0.198 386 Q C 2.172 178.242 176.000 0.117 0.000 0.974 386 Q CA 1.121 56.971 55.803 0.079 0.000 0.829 386 Q CB -0.199 28.578 28.738 0.066 0.000 0.894 386 Q HN 0.416 nan 8.270 nan 0.000 0.433 387 A N 1.318 124.230 122.820 0.155 0.000 1.908 387 A HA -0.277 4.044 4.320 0.002 0.000 0.218 387 A C 1.988 179.703 177.584 0.219 0.000 1.181 387 A CA 1.869 54.001 52.037 0.157 0.000 0.627 387 A CB -0.883 18.212 19.000 0.158 0.000 0.818 387 A HN 0.396 nan 8.150 nan 0.000 0.445 388 H N -0.032 119.142 119.070 0.172 0.000 2.267 388 H HA -0.166 4.392 4.556 0.002 0.000 0.297 388 H C 2.022 177.398 175.328 0.081 0.000 1.080 388 H CA 2.044 58.191 56.048 0.165 0.000 1.278 388 H CB -0.731 29.136 29.762 0.176 0.000 1.365 388 H HN 0.364 nan 8.280 nan 0.000 0.489 389 L N 1.064 122.394 121.223 0.178 0.000 1.997 389 L HA -0.243 4.098 4.340 0.002 0.000 0.216 389 L C 2.660 179.574 176.870 0.072 0.000 1.074 389 L CA 2.715 57.589 54.840 0.057 0.000 0.763 389 L CB -1.057 41.002 42.059 -0.001 0.000 0.890 389 L HN 0.316 nan 8.230 nan 0.000 0.434 390 Q N -0.259 119.592 119.800 0.086 0.000 2.084 390 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 390 Q C 2.123 178.171 176.000 0.080 0.000 0.978 390 Q CA 2.292 58.136 55.803 0.067 0.000 0.844 390 Q CB -0.511 28.262 28.738 0.060 0.000 0.898 390 Q HN 0.653 nan 8.270 nan 0.000 0.426 391 A N 0.135 123.025 122.820 0.116 0.000 1.933 391 A HA -0.129 4.192 4.320 0.002 0.000 0.218 391 A C 2.059 179.693 177.584 0.083 0.000 1.175 391 A CA 1.575 53.687 52.037 0.124 0.000 0.628 391 A CB -0.714 18.377 19.000 0.151 0.000 0.814 391 A HN 0.508 nan 8.150 nan 0.000 0.444 392 I N -0.626 119.993 120.570 0.083 0.000 2.353 392 I HA -0.224 3.947 4.170 0.002 0.000 0.248 392 I C 2.369 178.423 176.117 -0.105 0.000 1.119 392 I CA 1.232 62.518 61.300 -0.023 0.000 1.417 392 I CB -0.317 37.680 38.000 -0.005 0.000 1.078 392 I HN 0.219 nan 8.210 nan 0.000 0.421 393 K N 1.181 121.556 120.400 -0.042 0.000 2.001 393 K HA -0.226 4.095 4.320 0.002 0.000 0.214 393 K C 2.062 178.636 176.600 -0.043 0.000 1.050 393 K CA 1.958 58.218 56.287 -0.045 0.000 0.934 393 K CB -0.285 32.210 32.500 -0.007 0.000 0.718 393 K HN 0.393 nan 8.250 nan 0.000 0.443 394 E N 0.778 120.984 120.200 0.010 0.000 2.118 394 E HA -0.219 4.133 4.350 0.002 0.000 0.195 394 E C 2.081 178.691 176.600 0.017 0.000 0.992 394 E CA 0.854 57.283 56.400 0.048 0.000 0.804 394 E CB -0.161 29.615 29.700 0.127 0.000 0.741 394 E HN 0.126 nan 8.360 nan 0.000 0.458 395 L N 1.384 122.581 121.223 -0.043 0.000 1.955 395 L HA -0.194 4.148 4.340 0.002 0.000 0.213 395 L C 2.204 178.943 176.870 -0.219 0.000 1.072 395 L CA 1.692 56.462 54.840 -0.117 0.000 0.755 395 L CB -0.415 41.516 42.059 -0.214 0.000 0.888 395 L HN 0.071 nan 8.230 nan 0.000 0.432 396 I N -0.252 120.063 120.570 -0.425 0.000 2.264 396 I HA -0.304 3.867 4.170 0.002 0.000 0.248 396 I C 2.605 178.702 176.117 -0.034 0.000 1.111 396 I CA 1.153 62.215 61.300 -0.397 0.000 1.382 396 I CB -0.850 36.904 38.000 -0.411 0.000 1.060 396 I HN 0.400 nan 8.210 nan 0.000 0.418 397 A N 0.781 123.585 122.820 -0.025 0.000 1.908 397 A HA -0.247 4.075 4.320 0.002 0.000 0.218 397 A C 2.512 180.147 177.584 0.084 0.000 1.181 397 A CA 1.834 53.895 52.037 0.040 0.000 0.627 397 A CB -0.601 18.416 19.000 0.027 0.000 0.818 397 A HN 0.369 nan 8.150 nan 0.000 0.445 398 R N -0.940 119.616 120.500 0.093 0.000 2.062 398 R HA -0.079 4.262 4.340 0.002 0.000 0.226 398 R C 0.498 176.954 176.300 0.260 0.000 1.125 398 R CA 1.545 57.736 56.100 0.152 0.000 0.966 398 R CB -0.049 30.336 30.300 0.141 0.000 0.861 398 R HN 0.406 nan 8.270 nan 0.000 0.433 399 D N 0.106 120.687 120.400 0.302 0.000 2.369 399 D HA -0.041 4.600 4.640 0.002 0.000 0.211 399 D C 1.261 177.876 176.300 0.525 0.000 1.077 399 D CA 0.255 54.569 54.000 0.523 0.000 0.842 399 D CB 0.314 41.402 40.800 0.480 0.000 0.947 399 D HN 0.371 nan 8.370 nan 0.000 0.509 400 K N 0.816 121.464 120.400 0.414 0.000 2.160 400 K HA -0.180 4.141 4.320 0.002 0.000 0.206 400 K C 1.059 177.764 176.600 0.176 0.000 1.047 400 K CA 1.321 57.822 56.287 0.357 0.000 0.930 400 K CB -0.312 32.341 32.500 0.255 0.000 0.720 400 K HN 0.054 nan 8.250 nan 0.000 0.450 401 N N -0.246 118.517 118.700 0.105 0.000 2.392 401 N HA 0.005 4.746 4.740 0.002 0.000 0.177 401 N C -0.377 175.090 175.510 -0.071 0.000 1.066 401 N CA -0.231 52.813 53.050 -0.010 0.000 0.895 401 N CB 0.211 38.671 38.487 -0.044 0.000 0.988 401 N HN 0.203 nan 8.380 nan 0.000 0.457 402 H N 1.773 120.882 119.070 0.065 0.000 3.082 402 H HA 0.023 4.581 4.556 0.002 0.000 0.275 402 H C -1.416 173.863 175.328 -0.080 0.000 1.032 402 H CA -0.945 55.125 56.048 0.036 0.000 1.477 402 H CB 0.923 30.733 29.762 0.079 0.000 1.520 402 H HN 0.268 nan 8.280 nan 0.000 0.521 403 P HA -0.162 nan 4.420 nan 0.000 0.218 403 P C 1.520 178.506 177.300 -0.524 0.000 1.149 403 P CA 1.153 64.026 63.100 -0.378 0.000 0.817 403 P CB 0.238 31.601 31.700 -0.563 0.000 0.785 404 S N -0.501 115.073 115.700 -0.210 0.000 2.419 404 S HA -0.077 4.394 4.470 0.002 0.000 0.235 404 S C 1.159 175.634 174.600 -0.208 0.000 1.019 404 S CA 0.568 58.694 58.200 -0.124 0.000 0.982 404 S CB -1.708 61.592 63.200 0.168 0.000 0.789 404 S HN -0.038 nan 8.310 nan 0.000 0.490 405 V N 3.886 123.682 119.914 -0.197 0.000 2.421 405 V HA 0.119 4.240 4.120 0.002 0.000 0.271 405 V C 1.506 177.375 176.094 -0.376 0.000 1.031 405 V CA 0.179 62.314 62.300 -0.275 0.000 1.032 405 V CB 0.577 32.233 31.823 -0.279 0.000 1.009 405 V HN 0.475 nan 8.190 nan 0.000 0.477 406 V N 2.409 122.136 119.914 -0.312 0.000 2.992 406 V HA 0.354 4.475 4.120 0.002 0.000 0.250 406 V C 0.447 176.420 176.094 -0.202 0.000 1.090 406 V CA 0.679 62.852 62.300 -0.212 0.000 1.101 406 V CB -0.077 31.718 31.823 -0.047 0.000 0.743 406 V HN 0.744 nan 8.190 nan 0.000 0.468 407 M N -0.514 118.898 119.600 -0.314 0.000 2.414 407 M HA 0.462 4.943 4.480 0.002 0.000 0.287 407 M C -2.411 173.737 176.300 -0.253 0.000 1.181 407 M CA -0.581 54.559 55.300 -0.267 0.000 0.933 407 M CB 2.069 34.635 32.600 -0.057 0.000 1.732 407 M HN 0.234 nan 8.290 nan 0.000 0.486 408 W N 2.245 123.539 121.300 -0.010 0.000 2.316 408 W HA 0.519 5.180 4.660 0.002 0.000 0.311 408 W C 0.164 176.664 176.519 -0.033 0.000 1.217 408 W CA -0.882 56.454 57.345 -0.016 0.000 1.199 408 W CB 1.438 30.911 29.460 0.021 0.000 1.202 408 W HN 0.600 nan 8.180 nan 0.000 0.528 409 S N 4.145 119.974 115.700 0.215 0.000 2.434 409 S HA 0.125 4.596 4.470 0.002 0.000 0.318 409 S C 0.704 175.350 174.600 0.076 0.000 1.062 409 S CA -0.632 57.602 58.200 0.056 0.000 1.116 409 S CB 0.201 63.383 63.200 -0.030 0.000 0.977 409 S HN 0.493 nan 8.310 nan 0.000 0.480 410 I N 5.007 125.621 120.570 0.074 0.000 2.361 410 I HA 0.182 4.353 4.170 0.002 0.000 0.251 410 I C 0.877 177.101 176.117 0.178 0.000 1.133 410 I CA 1.299 62.680 61.300 0.136 0.000 1.413 410 I CB -0.265 37.841 38.000 0.176 0.000 1.073 410 I HN 0.803 nan 8.210 nan 0.000 0.424 411 A N -0.551 122.283 122.820 0.023 0.000 2.567 411 A HA 0.553 4.874 4.320 0.002 0.000 0.291 411 A C -1.109 176.442 177.584 -0.056 0.000 1.048 411 A CA -0.668 51.394 52.037 0.042 0.000 0.661 411 A CB 0.346 19.425 19.000 0.132 0.000 1.288 411 A HN 0.101 nan 8.150 nan 0.000 0.424 412 N N 0.699 119.394 118.700 -0.009 0.000 2.446 412 N HA 0.479 5.220 4.740 0.002 0.000 0.265 412 N C -0.606 174.865 175.510 -0.065 0.000 0.975 412 N CA 0.033 53.031 53.050 -0.087 0.000 0.928 412 N CB 0.571 38.935 38.487 -0.204 0.000 1.160 412 N HN 0.651 nan 8.380 nan 0.000 0.495 413 E N 0.303 120.445 120.200 -0.097 0.000 2.340 413 E HA -0.152 4.200 4.350 0.002 0.000 0.240 413 E C -2.345 174.287 176.600 0.054 0.000 1.154 413 E CA 0.104 56.463 56.400 -0.069 0.000 0.717 413 E CB -1.237 28.405 29.700 -0.097 0.000 1.250 413 E HN 0.567 nan 8.360 nan 0.000 0.386 414 P HA 0.063 nan 4.420 nan 0.000 0.274 414 P C -0.226 177.240 177.300 0.277 0.000 1.231 414 P CA -0.070 63.215 63.100 0.307 0.000 0.790 414 P CB 0.740 32.715 31.700 0.457 0.000 0.951 415 D N 1.139 121.749 120.400 0.351 0.000 2.336 415 D HA 0.089 4.730 4.640 0.002 0.000 0.249 415 D C 1.041 177.607 176.300 0.444 0.000 1.213 415 D CA 0.077 54.303 54.000 0.378 0.000 0.870 415 D CB 0.279 41.294 40.800 0.358 0.000 1.076 415 D HN 0.274 nan 8.370 nan 0.000 0.483 416 T N 0.749 115.527 114.554 0.373 0.000 3.086 416 T HA 0.136 4.487 4.350 0.002 0.000 0.250 416 T C 1.583 176.443 174.700 0.267 0.000 1.074 416 T CA -0.057 62.254 62.100 0.352 0.000 0.988 416 T CB 0.146 69.186 68.868 0.286 0.000 0.988 416 T HN 0.235 nan 8.240 nan 0.000 0.530 417 R N 1.472 122.134 120.500 0.269 0.000 2.073 417 R HA 0.139 4.480 4.340 0.002 0.000 0.229 417 R C -1.442 174.961 176.300 0.171 0.000 1.120 417 R CA 0.343 56.565 56.100 0.203 0.000 0.967 417 R CB -1.463 28.956 30.300 0.199 0.000 0.862 417 R HN 0.412 nan 8.270 nan 0.000 0.436 418 P HA -0.039 nan 4.420 nan 0.000 0.271 418 P C -0.772 176.616 177.300 0.147 0.000 1.233 418 P CA -0.115 63.095 63.100 0.184 0.000 0.789 418 P CB 0.433 32.281 31.700 0.247 0.000 0.951 419 Q N 0.546 120.406 119.800 0.100 0.000 2.313 419 Q HA 0.398 4.739 4.340 0.002 0.000 0.266 419 Q C 1.104 177.104 176.000 -0.001 0.000 0.989 419 Q CA 1.487 57.316 55.803 0.042 0.000 0.890 419 Q CB -0.348 28.409 28.738 0.032 0.000 1.200 419 Q HN 0.728 nan 8.270 nan 0.000 0.396 420 G N 2.439 111.180 108.800 -0.098 0.000 2.195 420 G HA2 -0.308 3.653 3.960 0.002 0.000 0.224 420 G HA3 -0.308 3.653 3.960 0.002 0.000 0.224 420 G C 0.862 175.430 174.900 -0.554 0.000 0.990 420 G CA 0.384 45.353 45.100 -0.217 0.000 0.639 420 G HN 1.006 nan 8.290 nan 0.000 0.514 421 A N 0.463 122.898 122.820 -0.642 0.000 1.892 421 A HA -0.015 4.306 4.320 0.002 0.000 0.218 421 A C 2.157 179.584 177.584 -0.261 0.000 1.188 421 A CA 2.554 54.141 52.037 -0.749 0.000 0.631 421 A CB -0.522 18.407 19.000 -0.119 0.000 0.822 421 A HN 0.617 nan 8.150 nan 0.000 0.447 422 R N -0.001 120.456 120.500 -0.073 0.000 2.092 422 R HA -0.190 4.151 4.340 0.002 0.000 0.231 422 R C 2.154 178.439 176.300 -0.025 0.000 1.119 422 R CA 1.822 57.943 56.100 0.035 0.000 0.970 422 R CB -0.247 30.077 30.300 0.039 0.000 0.864 422 R HN 0.702 nan 8.270 nan 0.000 0.440 423 E N -0.691 119.453 120.200 -0.093 0.000 2.153 423 E HA -0.255 4.096 4.350 0.002 0.000 0.194 423 E C 1.666 178.194 176.600 -0.119 0.000 0.988 423 E CA 1.519 57.865 56.400 -0.090 0.000 0.811 423 E CB -0.775 28.877 29.700 -0.080 0.000 0.746 423 E HN 0.559 nan 8.360 nan 0.000 0.466 424 Y N -0.347 119.732 120.300 -0.369 0.000 2.243 424 Y HA 0.024 4.575 4.550 0.002 0.000 0.293 424 Y C 1.359 177.028 175.900 -0.385 0.000 1.124 424 Y CA 1.430 59.251 58.100 -0.465 0.000 1.159 424 Y CB -0.051 37.934 38.460 -0.791 0.000 1.008 424 Y HN 0.030 nan 8.280 nan 0.000 0.527 425 F N -0.514 119.451 119.950 0.025 0.000 2.569 425 F HA 0.178 4.706 4.527 0.002 0.000 0.295 425 F C 2.406 178.157 175.800 -0.082 0.000 1.115 425 F CA 0.535 58.542 58.000 0.012 0.000 1.450 425 F CB -1.123 38.005 39.000 0.213 0.000 1.107 425 F HN 0.116 nan 8.300 nan 0.000 0.563 426 A N 0.950 123.801 122.820 0.051 0.000 1.883 426 A HA -0.128 4.193 4.320 0.002 0.000 0.217 426 A C -0.168 177.357 177.584 -0.098 0.000 1.186 426 A CA 1.736 53.743 52.037 -0.050 0.000 0.624 426 A CB -1.928 17.044 19.000 -0.047 0.000 0.822 426 A HN 0.217 nan 8.150 nan 0.000 0.444 427 P HA -0.036 nan 4.420 nan 0.000 0.218 427 P C 1.450 178.666 177.300 -0.141 0.000 1.152 427 P CA 0.638 63.661 63.100 -0.129 0.000 0.826 427 P CB -0.096 31.514 31.700 -0.150 0.000 0.790 428 L N -0.898 120.219 121.223 -0.177 0.000 2.056 428 L HA -0.131 4.210 4.340 0.002 0.000 0.207 428 L C 2.500 179.315 176.870 -0.091 0.000 1.078 428 L CA 1.413 56.151 54.840 -0.170 0.000 0.749 428 L CB -1.207 40.684 42.059 -0.281 0.000 0.901 428 L HN -0.057 nan 8.230 nan 0.000 0.433 429 A N 0.122 122.892 122.820 -0.083 0.000 1.892 429 A HA -0.272 4.050 4.320 0.002 0.000 0.218 429 A C 2.143 179.648 177.584 -0.131 0.000 1.188 429 A CA 1.971 53.909 52.037 -0.164 0.000 0.631 429 A CB -0.553 18.187 19.000 -0.433 0.000 0.822 429 A HN 0.448 nan 8.150 nan 0.000 0.447 430 E N -0.538 119.589 120.200 -0.123 0.000 2.033 430 E HA -0.208 4.143 4.350 0.002 0.000 0.199 430 E C 2.366 178.926 176.600 -0.067 0.000 1.011 430 E CA 1.262 57.606 56.400 -0.092 0.000 0.815 430 E CB -0.357 29.292 29.700 -0.085 0.000 0.755 430 E HN 0.617 nan 8.360 nan 0.000 0.451 431 A N 0.660 123.439 122.820 -0.069 0.000 1.978 431 A HA -0.198 4.123 4.320 0.002 0.000 0.220 431 A C 2.337 179.899 177.584 -0.037 0.000 1.170 431 A CA 2.081 54.085 52.037 -0.055 0.000 0.636 431 A CB -0.794 18.167 19.000 -0.066 0.000 0.810 431 A HN 0.250 nan 8.150 nan 0.000 0.448 432 T N -0.390 114.148 114.554 -0.027 0.000 2.770 432 T HA -0.081 4.270 4.350 0.002 0.000 0.263 432 T C 2.006 176.741 174.700 0.059 0.000 1.039 432 T CA 1.071 63.178 62.100 0.011 0.000 1.142 432 T CB -0.239 68.654 68.868 0.043 0.000 0.868 432 T HN 0.484 nan 8.240 nan 0.000 0.435 433 R N 1.246 121.765 120.500 0.032 0.000 2.117 433 R HA -0.056 4.285 4.340 0.002 0.000 0.243 433 R C 2.366 178.679 176.300 0.022 0.000 1.143 433 R CA 0.952 57.071 56.100 0.031 0.000 0.968 433 R CB -0.193 30.096 30.300 -0.018 0.000 0.863 433 R HN 0.300 nan 8.270 nan 0.000 0.444 434 K N 0.801 121.200 120.400 -0.001 0.000 2.103 434 K HA -0.017 4.304 4.320 0.002 0.000 0.204 434 K C 2.217 178.817 176.600 -0.001 0.000 1.052 434 K CA 0.740 57.019 56.287 -0.013 0.000 0.945 434 K CB -0.260 32.222 32.500 -0.030 0.000 0.722 434 K HN 0.223 nan 8.250 nan 0.000 0.443 435 L N 0.603 121.834 121.223 0.013 0.000 2.093 435 L HA -0.142 4.199 4.340 0.002 0.000 0.208 435 L C 0.383 177.302 176.870 0.083 0.000 1.085 435 L CA 0.955 55.807 54.840 0.021 0.000 0.755 435 L CB -0.038 42.014 42.059 -0.010 0.000 0.904 435 L HN 0.117 nan 8.230 nan 0.000 0.435 436 D N -1.781 118.715 120.400 0.160 0.000 2.358 436 D HA 0.197 4.838 4.640 0.002 0.000 0.253 436 D C -2.070 174.306 176.300 0.125 0.000 1.288 436 D CA -1.726 52.400 54.000 0.211 0.000 0.950 436 D CB 1.513 42.617 40.800 0.506 0.000 1.197 436 D HN -0.214 nan 8.370 nan 0.000 0.550 437 P HA -0.024 nan 4.420 nan 0.000 0.229 437 P C 1.264 178.550 177.300 -0.024 0.000 1.160 437 P CA 0.566 63.670 63.100 0.007 0.000 0.777 437 P CB 0.407 32.102 31.700 -0.008 0.000 0.814 438 T N -1.321 113.210 114.554 -0.039 0.000 2.951 438 T HA 0.043 4.394 4.350 0.002 0.000 0.268 438 T C 0.773 175.375 174.700 -0.163 0.000 1.073 438 T CA 0.678 62.717 62.100 -0.102 0.000 1.134 438 T CB -0.169 68.626 68.868 -0.121 0.000 0.884 438 T HN 0.036 nan 8.240 nan 0.000 0.479 439 R N 1.339 121.726 120.500 -0.188 0.000 2.637 439 R HA 0.469 4.810 4.340 0.002 0.000 0.291 439 R C -2.750 173.431 176.300 -0.198 0.000 0.963 439 R CA -2.179 53.744 56.100 -0.295 0.000 0.901 439 R CB 1.512 31.452 30.300 -0.601 0.000 1.160 439 R HN 0.125 nan 8.270 nan 0.000 0.457 440 P HA 0.067 nan 4.420 nan 0.000 0.271 440 P C -0.671 176.638 177.300 0.015 0.000 1.238 440 P CA 0.007 63.074 63.100 -0.056 0.000 0.794 440 P CB 0.654 32.333 31.700 -0.034 0.000 0.959 441 I N -0.532 120.109 120.570 0.117 0.000 2.686 441 I HA 0.449 4.620 4.170 0.002 0.000 0.295 441 I C -0.542 175.767 176.117 0.320 0.000 1.114 441 I CA -0.294 61.152 61.300 0.243 0.000 1.038 441 I CB 2.253 40.417 38.000 0.274 0.000 1.238 441 I HN 0.259 nan 8.210 nan 0.000 0.420 442 T N 4.822 119.509 114.554 0.222 0.000 2.841 442 T HA 0.482 4.834 4.350 0.002 0.000 0.296 442 T C -1.949 172.411 174.700 -0.567 0.000 1.166 442 T CA -0.393 61.654 62.100 -0.087 0.000 1.007 442 T CB 1.495 70.276 68.868 -0.145 0.000 1.253 442 T HN 0.661 nan 8.240 nan 0.000 0.511 443 C N 3.444 122.129 119.300 -1.024 0.000 2.446 443 C HA 0.734 5.196 4.460 0.002 0.000 0.329 443 C C -0.658 173.991 174.990 -0.567 0.000 1.166 443 C CA -0.462 58.005 59.018 -0.917 0.000 1.341 443 C CB -0.252 26.619 27.740 -1.448 0.000 1.970 443 C HN 0.769 nan 8.230 nan 0.000 0.452 444 V N 6.194 125.888 119.914 -0.366 0.000 2.555 444 V HA 0.220 4.341 4.120 0.002 0.000 0.286 444 V C 0.355 176.302 176.094 -0.246 0.000 1.044 444 V CA 0.186 62.325 62.300 -0.269 0.000 1.026 444 V CB 0.925 32.643 31.823 -0.176 0.000 0.981 444 V HN 0.884 nan 8.190 nan 0.000 0.480 445 N N 3.535 122.093 118.700 -0.236 0.000 2.400 445 N HA 0.446 5.187 4.740 0.002 0.000 0.288 445 N C -0.728 174.684 175.510 -0.163 0.000 1.024 445 N CA -0.453 52.480 53.050 -0.195 0.000 0.894 445 N CB 1.912 40.278 38.487 -0.201 0.000 1.173 445 N HN 0.508 nan 8.380 nan 0.000 0.487 446 V N 5.083 124.878 119.914 -0.199 0.000 2.953 446 V HA 0.110 4.232 4.120 0.002 0.000 0.304 446 V C 1.534 177.474 176.094 -0.258 0.000 1.073 446 V CA -0.156 61.968 62.300 -0.293 0.000 1.064 446 V CB 0.791 32.268 31.823 -0.576 0.000 1.047 446 V HN 0.891 nan 8.190 nan 0.000 0.478 447 M N 3.555 123.048 119.600 -0.178 0.000 2.082 447 M HA -0.147 4.334 4.480 0.002 0.000 0.258 447 M C 1.594 177.930 176.300 0.059 0.000 1.069 447 M CA 2.373 57.663 55.300 -0.018 0.000 1.102 447 M CB -0.373 32.261 32.600 0.056 0.000 1.336 447 M HN 0.941 nan 8.290 nan 0.000 0.404 448 F N -1.444 118.590 119.950 0.139 0.000 2.661 448 F HA 0.084 4.612 4.527 0.002 0.000 0.298 448 F C 0.903 176.789 175.800 0.143 0.000 1.137 448 F CA -0.572 57.511 58.000 0.137 0.000 1.454 448 F CB -1.490 37.572 39.000 0.103 0.000 1.103 448 F HN -0.059 nan 8.300 nan 0.000 0.577 449 C N 3.726 123.095 119.300 0.115 0.000 2.125 449 C HA 0.384 4.845 4.460 0.002 0.000 0.355 449 C C 0.265 175.383 174.990 0.213 0.000 1.047 449 C CA -1.231 57.898 59.018 0.186 0.000 1.501 449 C CB -2.023 25.790 27.740 0.122 0.000 1.783 449 C HN 0.566 nan 8.230 nan 0.000 0.455 450 D N 1.184 121.712 120.400 0.214 0.000 2.487 450 D HA 0.568 5.209 4.640 0.002 0.000 0.262 450 D C 1.220 177.461 176.300 -0.098 0.000 1.130 450 D CA -0.303 53.824 54.000 0.211 0.000 1.038 450 D CB 0.843 41.733 40.800 0.150 0.000 1.142 450 D HN 0.245 nan 8.370 nan 0.000 0.575 451 A N -0.340 122.027 122.820 -0.755 0.000 1.940 451 A HA -0.323 3.998 4.320 0.002 0.000 0.221 451 A C 1.883 179.034 177.584 -0.722 0.000 1.190 451 A CA 2.245 53.372 52.037 -1.518 0.000 0.647 451 A CB -1.553 16.231 19.000 -2.027 0.000 0.821 451 A HN 0.779 nan 8.150 nan 0.000 0.457 452 H N -1.292 117.616 119.070 -0.270 0.000 2.482 452 H HA 0.035 4.592 4.556 0.002 0.000 0.286 452 H C 2.271 177.572 175.328 -0.046 0.000 1.017 452 H CA 1.329 57.296 56.048 -0.136 0.000 1.322 452 H CB 0.081 29.787 29.762 -0.094 0.000 1.426 452 H HN 0.661 nan 8.280 nan 0.000 0.546 453 T N -1.878 112.721 114.554 0.076 0.000 3.040 453 T HA -0.045 4.306 4.350 0.002 0.000 0.252 453 T C 0.697 175.469 174.700 0.119 0.000 1.064 453 T CA 0.088 62.256 62.100 0.114 0.000 1.110 453 T CB -0.079 68.880 68.868 0.152 0.000 0.921 453 T HN 0.136 nan 8.240 nan 0.000 0.480 454 D N 3.379 123.846 120.400 0.111 0.000 2.371 454 D HA 0.267 4.908 4.640 0.002 0.000 0.256 454 D C 0.562 176.951 176.300 0.148 0.000 1.193 454 D CA 0.007 54.106 54.000 0.165 0.000 0.881 454 D CB 0.970 41.926 40.800 0.260 0.000 1.143 454 D HN 0.398 nan 8.370 nan 0.000 0.473 455 T N 1.450 116.097 114.554 0.156 0.000 2.862 455 T HA 0.311 4.662 4.350 0.002 0.000 0.276 455 T C 1.079 175.889 174.700 0.183 0.000 0.974 455 T CA -0.822 61.366 62.100 0.147 0.000 0.966 455 T CB 0.735 69.680 68.868 0.128 0.000 1.072 455 T HN 0.498 nan 8.240 nan 0.000 0.538 456 I N 0.513 121.192 120.570 0.183 0.000 5.965 456 I HA -0.218 3.953 4.170 0.002 0.000 0.126 456 I C 0.903 177.189 176.117 0.283 0.000 1.819 456 I CA 0.448 61.892 61.300 0.240 0.000 2.039 456 I CB -1.882 36.304 38.000 0.309 0.000 3.417 456 I HN 0.878 nan 8.210 nan 0.000 0.170 457 S N -0.009 115.840 115.700 0.248 0.000 2.524 457 S HA 0.050 4.522 4.470 0.002 0.000 0.222 457 S C 1.445 176.199 174.600 0.257 0.000 1.040 457 S CA 0.445 58.798 58.200 0.255 0.000 0.915 457 S CB 0.353 63.716 63.200 0.271 0.000 0.831 457 S HN 0.701 nan 8.310 nan 0.000 0.492 458 D N 1.893 122.403 120.400 0.185 0.000 2.312 458 D HA -0.053 4.588 4.640 0.002 0.000 0.211 458 D C 1.347 177.669 176.300 0.037 0.000 0.964 458 D CA 0.556 54.623 54.000 0.112 0.000 0.877 458 D CB -0.272 40.577 40.800 0.082 0.000 0.924 458 D HN 0.394 nan 8.370 nan 0.000 0.515 459 L N -0.977 120.230 121.223 -0.027 0.000 2.599 459 L HA 0.245 4.587 4.340 0.002 0.000 0.230 459 L C 0.046 176.537 176.870 -0.632 0.000 1.141 459 L CA 0.089 54.727 54.840 -0.336 0.000 0.877 459 L CB -0.516 41.252 42.059 -0.485 0.000 1.009 459 L HN -0.183 nan 8.230 nan 0.000 0.447 460 F N -0.673 119.275 119.950 -0.003 0.000 2.593 460 F HA 0.322 4.850 4.527 0.002 0.000 0.320 460 F C 1.006 176.798 175.800 -0.012 0.000 1.060 460 F CA -0.918 57.072 58.000 -0.016 0.000 0.940 460 F CB 1.232 40.207 39.000 -0.042 0.000 1.268 460 F HN -0.192 nan 8.300 nan 0.000 0.475 461 D N 0.343 120.847 120.400 0.174 0.000 2.271 461 D HA 0.099 4.740 4.640 0.002 0.000 0.206 461 D C 0.012 176.362 176.300 0.083 0.000 0.967 461 D CA 1.091 55.143 54.000 0.086 0.000 0.867 461 D CB 0.646 41.474 40.800 0.046 0.000 0.960 461 D HN 0.038 nan 8.370 nan 0.000 0.509 462 V N 1.435 121.401 119.914 0.087 0.000 2.709 462 V HA 0.230 4.351 4.120 0.002 0.000 0.308 462 V C -0.753 175.298 176.094 -0.071 0.000 1.062 462 V CA -0.970 61.346 62.300 0.025 0.000 0.901 462 V CB 2.901 34.755 31.823 0.051 0.000 1.003 462 V HN -0.099 nan 8.190 nan 0.000 0.425 463 L N 4.589 125.729 121.223 -0.138 0.000 2.261 463 L HA 0.473 4.814 4.340 0.002 0.000 0.289 463 L C -0.353 176.315 176.870 -0.337 0.000 1.059 463 L CA 0.343 55.025 54.840 -0.263 0.000 0.816 463 L CB 0.411 42.275 42.059 -0.325 0.000 1.191 463 L HN 0.796 nan 8.230 nan 0.000 0.431 464 C N 6.346 125.439 119.300 -0.345 0.000 2.251 464 C HA 0.532 4.993 4.460 0.002 0.000 0.323 464 C C -0.004 174.790 174.990 -0.327 0.000 1.241 464 C CA -1.025 57.792 59.018 -0.334 0.000 1.601 464 C CB -0.296 27.263 27.740 -0.301 0.000 2.251 464 C HN 0.598 nan 8.230 nan 0.000 0.488 465 L N 4.458 125.492 121.223 -0.315 0.000 2.313 465 L HA 0.452 4.793 4.340 0.002 0.000 0.283 465 L C -0.510 176.275 176.870 -0.141 0.000 1.013 465 L CA -0.294 54.383 54.840 -0.270 0.000 0.816 465 L CB 1.043 42.892 42.059 -0.350 0.000 1.236 465 L HN 0.575 nan 8.230 nan 0.000 0.419 466 N N 3.471 122.113 118.700 -0.096 0.000 2.462 466 N HA 0.430 5.171 4.740 0.002 0.000 0.242 466 N C -0.706 174.792 175.510 -0.020 0.000 1.010 466 N CA -0.334 52.694 53.050 -0.036 0.000 0.939 466 N CB 1.430 39.935 38.487 0.031 0.000 1.127 466 N HN 0.480 nan 8.380 nan 0.000 0.509 467 R N 1.380 121.803 120.500 -0.129 0.000 2.621 467 R HA 0.361 4.702 4.340 0.002 0.000 0.292 467 R C -0.589 175.616 176.300 -0.160 0.000 0.969 467 R CA -0.448 55.620 56.100 -0.053 0.000 0.887 467 R CB 1.112 31.480 30.300 0.115 0.000 1.180 467 R HN 0.502 nan 8.270 nan 0.000 0.450 468 Y N 1.204 121.649 120.300 0.241 0.000 2.675 468 Y HA 0.249 4.800 4.550 0.002 0.000 0.248 468 Y C -0.590 175.705 175.900 0.658 0.000 1.161 468 Y CA -0.569 57.830 58.100 0.497 0.000 1.203 468 Y CB 0.372 39.078 38.460 0.409 0.000 1.262 468 Y HN 0.525 nan 8.280 nan 0.000 0.544 469 Y N 0.832 121.565 120.300 0.723 0.000 2.811 469 Y HA 0.201 4.753 4.550 0.002 0.000 0.334 469 Y C 1.653 177.963 175.900 0.683 0.000 1.247 469 Y CA 1.345 59.764 58.100 0.532 0.000 1.526 469 Y CB 0.207 38.822 38.460 0.257 0.000 1.284 469 Y HN 0.413 nan 8.280 nan 0.000 0.586 470 G N 2.082 111.342 108.800 0.767 0.000 2.241 470 G HA2 -0.296 3.665 3.960 0.002 0.000 0.244 470 G HA3 -0.296 3.665 3.960 0.002 0.000 0.244 470 G C 0.715 176.120 174.900 0.841 0.000 0.998 470 G CA 0.349 45.959 45.100 0.850 0.000 0.621 470 G HN 0.799 nan 8.290 nan 0.000 0.519 471 W N -0.723 120.865 121.300 0.480 0.000 2.968 471 W HA 0.374 5.035 4.660 0.001 0.000 0.253 471 W C 1.464 177.895 176.519 -0.147 0.000 1.150 471 W CA 0.988 58.316 57.345 -0.029 0.000 1.463 471 W CB 0.548 29.714 29.460 -0.489 0.000 0.906 471 W HN 0.294 nan 8.180 nan 0.000 0.650 472 Y N 0.330 120.771 120.300 0.235 0.000 2.581 472 Y HA 0.074 4.625 4.550 0.002 0.000 0.271 472 Y C 0.950 176.916 175.900 0.110 0.000 1.100 472 Y CA 0.464 58.609 58.100 0.075 0.000 1.281 472 Y CB 0.587 39.147 38.460 0.167 0.000 1.237 472 Y HN -0.377 nan 8.280 nan 0.000 0.514 473 V N -2.527 117.605 119.914 0.363 0.000 3.126 473 V HA 0.420 4.541 4.120 0.002 0.000 0.314 473 V C -0.362 175.926 176.094 0.324 0.000 1.138 473 V CA -1.548 60.940 62.300 0.312 0.000 1.034 473 V CB 1.539 33.583 31.823 0.369 0.000 1.075 473 V HN 0.204 nan 8.190 nan 0.000 0.442 474 Q N 0.073 120.030 119.800 0.260 0.000 2.411 474 Q HA -0.165 4.176 4.340 0.002 0.000 0.305 474 Q C 0.428 176.572 176.000 0.239 0.000 1.273 474 Q CA 1.140 57.085 55.803 0.238 0.000 0.895 474 Q CB -2.271 26.633 28.738 0.276 0.000 1.198 474 Q HN 0.882 nan 8.270 nan 0.000 0.470 475 S N 0.207 115.999 115.700 0.154 0.000 2.571 475 S HA 0.316 4.787 4.470 0.002 0.000 0.297 475 S C 1.547 176.191 174.600 0.074 0.000 1.234 475 S CA 0.607 58.843 58.200 0.060 0.000 1.120 475 S CB 0.456 63.615 63.200 -0.069 0.000 0.923 475 S HN 0.953 nan 8.310 nan 0.000 0.504 476 G N 3.213 112.102 108.800 0.149 0.000 2.179 476 G HA2 -0.226 3.735 3.960 0.002 0.000 0.260 476 G HA3 -0.226 3.735 3.960 0.002 0.000 0.260 476 G C -0.172 174.917 174.900 0.313 0.000 0.977 476 G CA 0.140 45.331 45.100 0.152 0.000 0.641 476 G HN 0.681 nan 8.290 nan 0.000 0.533 477 D N 0.916 121.501 120.400 0.309 0.000 2.485 477 D HA 0.456 5.097 4.640 0.002 0.000 0.229 477 D C 1.744 178.195 176.300 0.252 0.000 1.101 477 D CA -0.786 53.360 54.000 0.242 0.000 0.906 477 D CB 0.297 41.199 40.800 0.170 0.000 1.019 477 D HN -0.072 nan 8.370 nan 0.000 0.516 478 L N 2.724 124.096 121.223 0.248 0.000 2.079 478 L HA -0.112 4.229 4.340 0.002 0.000 0.210 478 L C 2.008 178.921 176.870 0.071 0.000 1.081 478 L CA 1.488 56.422 54.840 0.156 0.000 0.752 478 L CB -0.755 41.371 42.059 0.112 0.000 0.896 478 L HN 0.509 nan 8.230 nan 0.000 0.433 479 E N -0.672 119.572 120.200 0.073 0.000 2.031 479 E HA -0.205 4.146 4.350 0.002 0.000 0.193 479 E C 2.046 178.656 176.600 0.017 0.000 0.994 479 E CA 1.975 58.396 56.400 0.034 0.000 0.800 479 E CB -0.077 29.648 29.700 0.043 0.000 0.752 479 E HN 0.617 nan 8.360 nan 0.000 0.447 480 T N -0.813 113.766 114.554 0.042 0.000 2.857 480 T HA 0.033 4.385 4.350 0.002 0.000 0.266 480 T C 2.102 176.805 174.700 0.005 0.000 1.048 480 T CA 0.960 63.076 62.100 0.026 0.000 1.139 480 T CB -0.121 68.779 68.868 0.053 0.000 0.874 480 T HN 0.135 nan 8.240 nan 0.000 0.455 481 A N 1.902 124.753 122.820 0.052 0.000 1.933 481 A HA -0.086 4.235 4.320 0.002 0.000 0.218 481 A C 2.307 179.820 177.584 -0.118 0.000 1.175 481 A CA 1.915 53.984 52.037 0.052 0.000 0.628 481 A CB -0.930 18.188 19.000 0.197 0.000 0.814 481 A HN 0.752 nan 8.150 nan 0.000 0.444 482 E N 0.206 120.328 120.200 -0.131 0.000 2.118 482 E HA -0.238 4.113 4.350 0.002 0.000 0.195 482 E C 1.871 178.359 176.600 -0.186 0.000 0.992 482 E CA 1.709 57.986 56.400 -0.204 0.000 0.804 482 E CB -0.115 29.497 29.700 -0.146 0.000 0.741 482 E HN 0.667 nan 8.360 nan 0.000 0.458 483 K N 0.043 120.363 120.400 -0.134 0.000 2.007 483 K HA -0.062 4.259 4.320 0.002 0.000 0.206 483 K C 2.253 178.753 176.600 -0.166 0.000 1.047 483 K CA 1.320 57.538 56.287 -0.116 0.000 0.937 483 K CB -0.138 32.319 32.500 -0.072 0.000 0.718 483 K HN 0.012 nan 8.250 nan 0.000 0.438 484 V N 2.272 122.053 119.914 -0.221 0.000 2.324 484 V HA -0.272 3.850 4.120 0.002 0.000 0.250 484 V C 2.309 178.089 176.094 -0.524 0.000 1.060 484 V CA 1.703 63.779 62.300 -0.372 0.000 1.042 484 V CB -0.558 30.963 31.823 -0.502 0.000 0.650 484 V HN 0.252 nan 8.190 nan 0.000 0.450 485 L N 0.114 121.029 121.223 -0.513 0.000 1.994 485 L HA -0.167 4.174 4.340 0.002 0.000 0.208 485 L C 2.437 179.209 176.870 -0.164 0.000 1.071 485 L CA 2.397 57.024 54.840 -0.354 0.000 0.745 485 L CB -0.673 41.145 42.059 -0.401 0.000 0.892 485 L HN 0.417 nan 8.230 nan 0.000 0.431 486 E N -0.476 119.631 120.200 -0.156 0.000 2.017 486 E HA -0.324 4.028 4.350 0.002 0.000 0.193 486 E C 2.187 178.764 176.600 -0.039 0.000 0.997 486 E CA 1.477 57.834 56.400 -0.073 0.000 0.804 486 E CB -0.171 29.486 29.700 -0.072 0.000 0.757 486 E HN 0.336 nan 8.360 nan 0.000 0.448 487 K N 1.419 121.781 120.400 -0.062 0.000 2.089 487 K HA -0.276 4.045 4.320 0.002 0.000 0.210 487 K C 1.877 178.459 176.600 -0.030 0.000 1.048 487 K CA 2.231 58.494 56.287 -0.040 0.000 0.926 487 K CB -0.508 31.964 32.500 -0.046 0.000 0.714 487 K HN 0.113 nan 8.250 nan 0.000 0.448 488 E N 0.410 120.585 120.200 -0.042 0.000 2.023 488 E HA -0.155 4.196 4.350 0.002 0.000 0.196 488 E C 2.018 178.747 176.600 0.215 0.000 1.003 488 E CA 2.020 58.442 56.400 0.037 0.000 0.809 488 E CB -0.462 29.310 29.700 0.120 0.000 0.755 488 E HN 0.421 nan 8.360 nan 0.000 0.449 489 L N 0.016 121.377 121.223 0.230 0.000 2.083 489 L HA -0.151 4.190 4.340 0.002 0.000 0.209 489 L C 2.604 179.595 176.870 0.201 0.000 1.083 489 L CA 0.904 55.908 54.840 0.274 0.000 0.752 489 L CB -0.423 41.715 42.059 0.132 0.000 0.899 489 L HN 0.251 nan 8.230 nan 0.000 0.433 490 L N -0.354 120.926 121.223 0.096 0.000 2.027 490 L HA -0.142 4.199 4.340 0.002 0.000 0.206 490 L C 2.814 179.698 176.870 0.022 0.000 1.074 490 L CA 1.059 55.931 54.840 0.053 0.000 0.745 490 L CB -0.791 41.284 42.059 0.026 0.000 0.898 490 L HN 0.213 nan 8.230 nan 0.000 0.433 491 A N -0.989 121.812 122.820 -0.033 0.000 2.194 491 A HA -0.230 4.091 4.320 0.002 0.000 0.220 491 A C 1.863 179.300 177.584 -0.246 0.000 1.162 491 A CA 1.369 53.315 52.037 -0.151 0.000 0.674 491 A CB -0.829 18.021 19.000 -0.249 0.000 0.789 491 A HN 0.598 nan 8.150 nan 0.000 0.470 492 W N -1.447 119.801 121.300 -0.087 0.000 2.704 492 W HA 0.096 4.757 4.660 0.002 0.000 0.266 492 W C 2.462 178.897 176.519 -0.140 0.000 1.266 492 W CA 0.672 57.957 57.345 -0.101 0.000 1.377 492 W CB 0.148 29.560 29.460 -0.079 0.000 1.082 492 W HN 0.371 nan 8.180 nan 0.000 0.608 493 Q N 0.972 120.820 119.800 0.079 0.000 2.230 493 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 493 Q C 2.188 177.925 176.000 -0.439 0.000 0.963 493 Q CA 1.756 57.495 55.803 -0.107 0.000 0.866 493 Q CB 0.030 28.756 28.738 -0.019 0.000 0.931 493 Q HN 0.461 nan 8.270 nan 0.000 0.452 494 E N 0.110 120.167 120.200 -0.239 0.000 2.033 494 E HA -0.205 4.146 4.350 0.002 0.000 0.189 494 E C 1.859 178.351 176.600 -0.180 0.000 0.979 494 E CA 0.793 57.070 56.400 -0.206 0.000 0.802 494 E CB -0.368 29.303 29.700 -0.049 0.000 0.763 494 E HN 0.083 nan 8.360 nan 0.000 0.449 495 K N 0.300 120.634 120.400 -0.110 0.000 2.103 495 K HA -0.049 4.272 4.320 0.002 0.000 0.207 495 K C 0.419 177.025 176.600 0.011 0.000 1.048 495 K CA 0.938 57.201 56.287 -0.040 0.000 0.930 495 K CB 0.044 32.493 32.500 -0.085 0.000 0.716 495 K HN 0.156 nan 8.250 nan 0.000 0.444 496 L N -1.072 120.128 121.223 -0.038 0.000 2.415 496 L HA 0.299 4.640 4.340 0.002 0.000 0.256 496 L C -0.653 176.105 176.870 -0.187 0.000 1.010 496 L CA -0.998 53.855 54.840 0.023 0.000 0.826 496 L CB 2.146 44.279 42.059 0.123 0.000 1.405 496 L HN 0.021 nan 8.230 nan 0.000 0.410 497 H N 1.322 120.441 119.070 0.081 0.000 2.317 497 H HA 0.314 4.871 4.556 0.002 0.000 0.231 497 H C -1.009 174.355 175.328 0.060 0.000 1.442 497 H CA -0.201 55.889 56.048 0.069 0.000 1.336 497 H CB 1.416 31.209 29.762 0.053 0.000 1.533 497 H HN 0.489 nan 8.280 nan 0.000 0.522 498 Q N 2.044 121.909 119.800 0.107 0.000 2.301 498 Q HA 0.325 4.666 4.340 0.002 0.000 0.267 498 Q C -2.612 173.419 176.000 0.052 0.000 1.035 498 Q CA -2.170 53.680 55.803 0.079 0.000 0.856 498 Q CB 2.391 31.167 28.738 0.064 0.000 1.337 498 Q HN 0.215 nan 8.270 nan 0.000 0.450 499 P HA 0.045 nan 4.420 nan 0.000 0.267 499 P C -0.932 176.345 177.300 -0.039 0.000 1.205 499 P CA 0.654 63.785 63.100 0.052 0.000 0.765 499 P CB 0.324 32.108 31.700 0.141 0.000 0.828 500 I N 4.651 125.169 120.570 -0.086 0.000 2.339 500 I HA 0.343 4.514 4.170 0.002 0.000 0.290 500 I C 0.313 176.264 176.117 -0.276 0.000 0.994 500 I CA -0.491 60.690 61.300 -0.198 0.000 1.191 500 I CB 0.769 38.655 38.000 -0.190 0.000 1.343 500 I HN 0.131 nan 8.210 nan 0.000 0.458 501 I N 7.105 127.460 120.570 -0.358 0.000 2.433 501 I HA 0.322 4.494 4.170 0.002 0.000 0.292 501 I C -0.601 175.273 176.117 -0.406 0.000 1.001 501 I CA -0.788 60.243 61.300 -0.449 0.000 1.119 501 I CB 2.006 39.647 38.000 -0.599 0.000 1.289 501 I HN 0.327 nan 8.210 nan 0.000 0.438 502 I N 5.405 125.716 120.570 -0.431 0.000 2.294 502 I HA 0.059 4.231 4.170 0.002 0.000 0.295 502 I C 1.510 177.566 176.117 -0.102 0.000 1.098 502 I CA 0.276 61.401 61.300 -0.292 0.000 1.277 502 I CB 0.791 38.539 38.000 -0.421 0.000 1.434 502 I HN 0.656 nan 8.210 nan 0.000 0.498 503 T N 1.818 116.316 114.554 -0.094 0.000 2.985 503 T HA 0.122 4.473 4.350 0.002 0.000 0.266 503 T C 0.554 175.344 174.700 0.150 0.000 1.076 503 T CA 0.525 62.612 62.100 -0.022 0.000 1.135 503 T CB -0.129 68.681 68.868 -0.097 0.000 0.890 503 T HN 0.517 nan 8.240 nan 0.000 0.480 504 E N 0.615 120.905 120.200 0.150 0.000 2.274 504 E HA 0.491 4.842 4.350 0.002 0.000 0.269 504 E C -1.798 174.894 176.600 0.154 0.000 0.891 504 E CA -1.056 55.470 56.400 0.209 0.000 0.784 504 E CB 1.928 31.648 29.700 0.034 0.000 1.225 504 E HN 0.652 nan 8.360 nan 0.000 0.412 505 Y N -0.072 120.251 120.300 0.038 0.000 2.361 505 Y HA 0.809 5.360 4.550 0.002 0.000 0.328 505 Y C -0.288 175.639 175.900 0.045 0.000 1.044 505 Y CA -1.015 57.017 58.100 -0.114 0.000 1.085 505 Y CB 1.810 40.286 38.460 0.026 0.000 1.194 505 Y HN 0.555 nan 8.280 nan 0.000 0.438 506 G N 1.484 110.247 108.800 -0.063 0.000 2.547 506 G HA2 0.563 4.524 3.960 0.002 0.000 0.291 506 G HA3 0.563 4.524 3.960 0.002 0.000 0.291 506 G C -1.911 172.566 174.900 -0.705 0.000 1.471 506 G CA -0.470 44.495 45.100 -0.225 0.000 0.798 506 G HN 1.407 nan 8.290 nan 0.000 0.504 507 V N -1.616 117.679 119.914 -1.032 0.000 2.760 507 V HA 0.704 4.826 4.120 0.002 0.000 0.309 507 V C -0.767 174.488 176.094 -1.399 0.000 1.077 507 V CA -1.279 60.015 62.300 -1.676 0.000 0.910 507 V CB 1.760 32.621 31.823 -1.602 0.000 1.008 507 V HN 0.637 nan 8.190 nan 0.000 0.424 508 D N 3.109 122.354 120.400 -1.926 0.000 2.455 508 D HA 0.497 5.138 4.640 0.002 0.000 0.241 508 D C 0.369 176.180 176.300 -0.815 0.000 1.138 508 D CA 1.147 54.470 54.000 -1.129 0.000 0.877 508 D CB 1.007 41.105 40.800 -1.169 0.000 1.187 508 D HN 1.117 nan 8.370 nan 0.000 0.451 509 T N -0.417 113.933 114.554 -0.341 0.000 3.071 509 T HA 0.325 4.676 4.350 0.002 0.000 0.311 509 T C -0.575 174.125 174.700 -0.001 0.000 1.042 509 T CA -0.890 61.132 62.100 -0.130 0.000 1.028 509 T CB 0.461 69.217 68.868 -0.188 0.000 1.068 509 T HN 0.224 nan 8.240 nan 0.000 0.451 510 L N 3.293 124.584 121.223 0.114 0.000 2.325 510 L HA 0.539 4.880 4.340 0.002 0.000 0.284 510 L C 1.120 177.977 176.870 -0.023 0.000 1.089 510 L CA -0.715 54.168 54.840 0.073 0.000 0.836 510 L CB 0.346 42.468 42.059 0.104 0.000 1.184 510 L HN 1.078 nan 8.230 nan 0.000 0.444 511 A N 3.446 126.239 122.820 -0.046 0.000 2.580 511 A HA 0.342 4.663 4.320 0.002 0.000 0.244 511 A C 1.298 178.838 177.584 -0.073 0.000 1.045 511 A CA 0.859 52.853 52.037 -0.072 0.000 0.761 511 A CB -0.171 18.797 19.000 -0.053 0.000 0.962 511 A HN 1.195 nan 8.150 nan 0.000 0.512 512 G N 1.227 109.942 108.800 -0.142 0.000 2.195 512 G HA2 -0.189 3.772 3.960 0.002 0.000 0.246 512 G HA3 -0.189 3.772 3.960 0.002 0.000 0.246 512 G C 0.206 175.004 174.900 -0.170 0.000 0.984 512 G CA 0.183 45.214 45.100 -0.116 0.000 0.633 512 G HN 0.999 nan 8.290 nan 0.000 0.525 513 L N 2.364 123.470 121.223 -0.195 0.000 2.278 513 L HA 0.483 4.824 4.340 0.002 0.000 0.287 513 L C -0.119 176.630 176.870 -0.201 0.000 1.072 513 L CA -0.571 54.212 54.840 -0.096 0.000 0.819 513 L CB 0.418 42.484 42.059 0.012 0.000 1.176 513 L HN 0.194 nan 8.230 nan 0.000 0.435 514 H N 2.661 121.772 119.070 0.068 0.000 2.572 514 H HA 0.429 4.986 4.556 0.002 0.000 0.359 514 H C -1.025 174.344 175.328 0.068 0.000 1.134 514 H CA -0.472 55.613 56.048 0.062 0.000 1.187 514 H CB 2.397 32.182 29.762 0.038 0.000 1.597 514 H HN 0.440 nan 8.280 nan 0.000 0.524 515 S N 2.290 118.109 115.700 0.198 0.000 2.546 515 S HA 0.195 4.666 4.470 0.002 0.000 0.272 515 S C 0.756 175.377 174.600 0.035 0.000 1.140 515 S CA -0.654 57.628 58.200 0.137 0.000 0.920 515 S CB 0.991 64.310 63.200 0.200 0.000 1.083 515 S HN 0.487 nan 8.310 nan 0.000 0.476 516 M N 3.010 122.514 119.600 -0.159 0.000 2.419 516 M HA 0.072 4.553 4.480 0.002 0.000 0.264 516 M C 0.478 176.568 176.300 -0.351 0.000 1.082 516 M CA 1.347 56.452 55.300 -0.324 0.000 1.119 516 M CB -1.070 31.216 32.600 -0.523 0.000 1.398 516 M HN 0.816 nan 8.290 nan 0.000 0.453 517 Y N 0.411 120.762 120.300 0.085 0.000 2.546 517 Y HA 0.054 4.605 4.550 0.002 0.000 0.287 517 Y C 1.410 177.383 175.900 0.122 0.000 1.158 517 Y CA 0.394 58.547 58.100 0.088 0.000 1.307 517 Y CB -0.833 37.670 38.460 0.072 0.000 1.036 517 Y HN 0.349 nan 8.280 nan 0.000 0.532 518 T N 1.616 116.305 114.554 0.225 0.000 3.720 518 T HA -0.197 4.154 4.350 0.002 0.000 0.381 518 T C -0.555 174.365 174.700 0.366 0.000 0.763 518 T CA 0.556 62.816 62.100 0.267 0.000 1.957 518 T CB -1.706 67.291 68.868 0.215 0.000 1.767 518 T HN 0.601 nan 8.240 nan 0.000 0.743 519 D N 0.891 121.446 120.400 0.258 0.000 2.384 519 D HA 0.565 5.206 4.640 0.002 0.000 0.250 519 D C 0.953 177.177 176.300 -0.127 0.000 1.029 519 D CA -1.207 52.833 54.000 0.067 0.000 0.990 519 D CB 0.420 41.273 40.800 0.089 0.000 1.175 519 D HN 0.542 nan 8.370 nan 0.000 0.532 520 M N -0.747 118.596 119.600 -0.428 0.000 2.240 520 M HA -0.015 4.466 4.480 0.002 0.000 0.346 520 M C -0.402 176.060 176.300 0.270 0.000 1.236 520 M CA 0.775 55.890 55.300 -0.308 0.000 0.986 520 M CB -0.298 32.153 32.600 -0.247 0.000 1.786 520 M HN 0.564 nan 8.290 nan 0.000 0.457 521 W N 0.800 122.208 121.300 0.181 0.000 4.543 521 W HA -0.187 4.474 4.660 0.003 0.000 0.375 521 W C -0.143 176.405 176.519 0.048 0.000 1.434 521 W CA 0.715 58.136 57.345 0.126 0.000 0.818 521 W CB -2.411 27.117 29.460 0.112 0.000 2.575 521 W HN 0.756 nan 8.180 nan 0.000 1.345 522 S N -2.437 113.392 115.700 0.216 0.000 2.548 522 S HA 0.554 5.025 4.470 0.002 0.000 0.286 522 S C 0.812 175.462 174.600 0.083 0.000 1.098 522 S CA -0.613 57.672 58.200 0.143 0.000 0.930 522 S CB 2.330 65.634 63.200 0.172 0.000 1.070 522 S HN 0.204 nan 8.310 nan 0.000 0.480 523 E N 0.987 121.172 120.200 -0.026 0.000 2.130 523 E HA -0.221 4.130 4.350 0.002 0.000 0.196 523 E C 1.199 177.827 176.600 0.047 0.000 0.998 523 E CA 1.813 58.189 56.400 -0.040 0.000 0.806 523 E CB -0.104 29.516 29.700 -0.133 0.000 0.738 523 E HN 0.732 nan 8.360 nan 0.000 0.459 524 E N 0.147 120.414 120.200 0.112 0.000 2.051 524 E HA -0.193 4.158 4.350 0.002 0.000 0.192 524 E C 1.717 178.402 176.600 0.143 0.000 0.991 524 E CA 0.931 57.410 56.400 0.132 0.000 0.799 524 E CB -0.496 29.299 29.700 0.158 0.000 0.748 524 E HN 0.320 nan 8.360 nan 0.000 0.449 525 Y N 1.550 121.892 120.300 0.070 0.000 2.128 525 Y HA -0.323 4.228 4.550 0.002 0.000 0.284 525 Y C 2.506 178.437 175.900 0.052 0.000 1.154 525 Y CA 2.333 60.487 58.100 0.090 0.000 1.149 525 Y CB -0.336 38.189 38.460 0.108 0.000 0.976 525 Y HN 0.092 nan 8.280 nan 0.000 0.505 526 Q N -0.798 119.014 119.800 0.020 0.000 2.133 526 Q HA -0.288 4.053 4.340 0.002 0.000 0.208 526 Q C 2.324 178.267 176.000 -0.094 0.000 0.991 526 Q CA 2.487 58.204 55.803 -0.144 0.000 0.867 526 Q CB -0.520 28.120 28.738 -0.163 0.000 0.911 526 Q HN 0.630 nan 8.270 nan 0.000 0.417 527 C N -0.430 118.842 119.300 -0.047 0.000 2.462 527 C HA -0.063 4.398 4.460 0.002 0.000 0.278 527 C C 2.858 177.825 174.990 -0.039 0.000 1.253 527 C CA 0.774 59.773 59.018 -0.031 0.000 1.713 527 C CB -1.356 26.388 27.740 0.007 0.000 2.049 527 C HN 0.735 nan 8.230 nan 0.000 0.477 528 A N 0.397 123.187 122.820 -0.050 0.000 1.908 528 A HA -0.248 4.073 4.320 0.002 0.000 0.218 528 A C 2.119 179.644 177.584 -0.097 0.000 1.181 528 A CA 1.767 53.765 52.037 -0.066 0.000 0.627 528 A CB -0.988 17.981 19.000 -0.051 0.000 0.818 528 A HN 0.851 nan 8.150 nan 0.000 0.445 529 W N 0.740 121.787 121.300 -0.422 0.000 2.381 529 W HA -0.090 4.572 4.660 0.003 0.000 0.301 529 W C 1.561 177.917 176.519 -0.273 0.000 1.205 529 W CA 1.544 58.662 57.345 -0.378 0.000 1.285 529 W CB -0.861 28.265 29.460 -0.556 0.000 1.133 529 W HN 0.281 nan 8.180 nan 0.000 0.521 530 L N 0.796 122.092 121.223 0.122 0.000 2.131 530 L HA -0.213 4.128 4.340 0.002 0.000 0.210 530 L C 2.456 178.982 176.870 -0.574 0.000 1.092 530 L CA 1.756 56.502 54.840 -0.156 0.000 0.759 530 L CB -0.932 41.061 42.059 -0.109 0.000 0.903 530 L HN -0.135 nan 8.230 nan 0.000 0.435 531 D N -0.310 119.928 120.400 -0.270 0.000 2.117 531 D HA -0.222 4.419 4.640 0.002 0.000 0.197 531 D C 2.147 178.334 176.300 -0.189 0.000 0.987 531 D CA 1.109 55.020 54.000 -0.148 0.000 0.829 531 D CB 0.022 40.788 40.800 -0.056 0.000 0.961 531 D HN 0.112 nan 8.370 nan 0.000 0.460 532 M N -0.615 118.848 119.600 -0.227 0.000 2.099 532 M HA -0.195 4.286 4.480 0.002 0.000 0.262 532 M C 1.870 177.949 176.300 -0.369 0.000 1.067 532 M CA 1.361 56.520 55.300 -0.236 0.000 1.124 532 M CB -0.881 31.593 32.600 -0.210 0.000 1.353 532 M HN 0.117 nan 8.290 nan 0.000 0.410 533 Y N 0.076 119.899 120.300 -0.794 0.000 2.193 533 Y HA -0.319 4.232 4.550 0.002 0.000 0.285 533 Y C 2.548 177.706 175.900 -1.236 0.000 1.166 533 Y CA 1.571 58.965 58.100 -1.177 0.000 1.181 533 Y CB -0.517 37.086 38.460 -1.427 0.000 0.976 533 Y HN 0.421 nan 8.280 nan 0.000 0.520 534 H N -0.296 118.442 119.070 -0.553 0.000 2.321 534 H HA -0.116 4.442 4.556 0.002 0.000 0.300 534 H C 2.301 177.553 175.328 -0.127 0.000 1.087 534 H CA 1.549 57.448 56.048 -0.249 0.000 1.319 534 H CB -0.407 29.309 29.762 -0.077 0.000 1.379 534 H HN 0.221 nan 8.280 nan 0.000 0.501 535 R N 0.018 120.507 120.500 -0.019 0.000 2.091 535 R HA -0.091 4.250 4.340 0.002 0.000 0.238 535 R C 2.587 178.867 176.300 -0.034 0.000 1.136 535 R CA 1.182 57.266 56.100 -0.026 0.000 0.959 535 R CB -0.620 29.649 30.300 -0.052 0.000 0.856 535 R HN 0.098 nan 8.270 nan 0.000 0.437 536 V N 0.260 120.108 119.914 -0.110 0.000 2.244 536 V HA -0.227 3.894 4.120 0.002 0.000 0.244 536 V C 2.005 178.162 176.094 0.104 0.000 1.042 536 V CA 1.812 64.070 62.300 -0.069 0.000 1.006 536 V CB -0.636 31.068 31.823 -0.199 0.000 0.641 536 V HN 0.282 nan 8.190 nan 0.000 0.446 537 F N 0.426 120.345 119.950 -0.053 0.000 2.085 537 F HA -0.341 4.187 4.527 0.002 0.000 0.299 537 F C 2.570 178.389 175.800 0.031 0.000 1.096 537 F CA 1.614 59.615 58.000 0.002 0.000 1.227 537 F CB -0.405 38.634 39.000 0.066 0.000 0.983 537 F HN 0.273 nan 8.300 nan 0.000 0.482 538 D N -0.038 120.497 120.400 0.226 0.000 2.117 538 D HA -0.142 4.499 4.640 0.002 0.000 0.197 538 D C 2.146 178.483 176.300 0.062 0.000 0.987 538 D CA 1.066 55.122 54.000 0.094 0.000 0.829 538 D CB -0.454 40.370 40.800 0.039 0.000 0.961 538 D HN 0.304 nan 8.370 nan 0.000 0.460 539 R N 0.256 120.791 120.500 0.058 0.000 2.193 539 R HA -0.022 4.319 4.340 0.002 0.000 0.229 539 R C 0.408 176.737 176.300 0.047 0.000 1.110 539 R CA 0.307 56.430 56.100 0.038 0.000 0.988 539 R CB 0.083 30.397 30.300 0.022 0.000 0.871 539 R HN 0.038 nan 8.270 nan 0.000 0.458 540 V N 1.783 121.738 119.914 0.068 0.000 2.334 540 V HA 0.020 4.141 4.120 0.002 0.000 0.267 540 V C 1.061 177.197 176.094 0.070 0.000 1.040 540 V CA 0.013 62.352 62.300 0.065 0.000 0.866 540 V CB 1.544 33.407 31.823 0.066 0.000 1.019 540 V HN 0.231 nan 8.190 nan 0.000 0.468 541 S N 4.062 119.801 115.700 0.064 0.000 2.387 541 S HA -0.239 4.233 4.470 0.002 0.000 0.230 541 S C 2.130 176.780 174.600 0.084 0.000 1.035 541 S CA 1.469 59.712 58.200 0.070 0.000 1.014 541 S CB -0.244 62.995 63.200 0.065 0.000 0.836 541 S HN 0.933 nan 8.310 nan 0.000 0.466 542 A N 1.212 124.076 122.820 0.073 0.000 2.015 542 A HA 0.125 4.446 4.320 0.002 0.000 0.219 542 A C 1.105 178.711 177.584 0.036 0.000 1.163 542 A CA 0.532 52.605 52.037 0.061 0.000 0.646 542 A CB -0.560 18.470 19.000 0.049 0.000 0.806 542 A HN 0.323 nan 8.150 nan 0.000 0.448 543 V N 1.115 121.050 119.914 0.034 0.000 2.421 543 V HA 0.028 4.149 4.120 0.002 0.000 0.271 543 V C 1.314 177.453 176.094 0.075 0.000 1.031 543 V CA 0.248 62.534 62.300 -0.023 0.000 1.032 543 V CB 0.958 32.744 31.823 -0.063 0.000 1.009 543 V HN 0.235 nan 8.190 nan 0.000 0.477 544 V N 4.359 124.217 119.914 -0.093 0.000 3.354 544 V HA 0.377 4.498 4.120 0.002 0.000 0.258 544 V C 1.101 176.756 176.094 -0.732 0.000 1.159 544 V CA 1.328 63.565 62.300 -0.105 0.000 1.125 544 V CB 0.124 31.979 31.823 0.053 0.000 0.774 544 V HN 0.948 nan 8.190 nan 0.000 0.464 545 G N -0.400 107.895 108.800 -0.842 0.000 2.646 545 G HA2 0.642 4.604 3.960 0.002 0.000 0.291 545 G HA3 0.642 4.604 3.960 0.002 0.000 0.291 545 G C -1.802 172.741 174.900 -0.596 0.000 1.445 545 G CA -0.572 43.970 45.100 -0.929 0.000 0.814 545 G HN 0.211 nan 8.290 nan 0.000 0.495 546 E N 0.112 120.149 120.200 -0.272 0.000 2.224 546 E HA 0.476 4.828 4.350 0.002 0.000 0.265 546 E C -1.051 175.701 176.600 0.252 0.000 0.878 546 E CA -0.531 55.925 56.400 0.093 0.000 0.759 546 E CB 2.702 32.727 29.700 0.542 0.000 1.164 546 E HN 0.360 nan 8.360 nan 0.000 0.414 547 Q N 1.925 121.956 119.800 0.384 0.000 2.337 547 Q HA 0.306 4.647 4.340 0.002 0.000 0.264 547 Q C -0.896 175.341 176.000 0.395 0.000 1.007 547 Q CA -0.643 55.341 55.803 0.301 0.000 0.727 547 Q CB 2.451 31.277 28.738 0.148 0.000 1.256 547 Q HN 0.318 nan 8.270 nan 0.000 0.467 548 V N 2.967 122.997 119.914 0.193 0.000 2.655 548 V HA 0.066 4.187 4.120 0.002 0.000 0.300 548 V C -0.022 176.232 176.094 0.267 0.000 1.044 548 V CA 0.027 62.254 62.300 -0.122 0.000 1.095 548 V CB 0.396 32.123 31.823 -0.160 0.000 0.952 548 V HN 0.691 nan 8.190 nan 0.000 0.485 549 W N 4.337 125.632 121.300 -0.008 0.000 2.375 549 W HA 0.306 4.967 4.660 0.002 0.000 0.336 549 W C 0.453 177.055 176.519 0.140 0.000 1.160 549 W CA -0.795 56.645 57.345 0.158 0.000 1.266 549 W CB 1.093 30.704 29.460 0.251 0.000 1.195 549 W HN 0.632 nan 8.180 nan 0.000 0.599 550 N N 1.917 120.361 118.700 -0.427 0.000 2.344 550 N HA -0.144 4.597 4.740 0.002 0.000 0.236 550 N C 1.027 176.510 175.510 -0.045 0.000 1.279 550 N CA 0.270 53.049 53.050 -0.452 0.000 0.882 550 N CB 0.283 38.380 38.487 -0.651 0.000 1.110 550 N HN 0.400 nan 8.380 nan 0.000 0.436 551 F N 2.171 121.985 119.950 -0.226 0.000 2.063 551 F HA -0.137 4.391 4.527 0.002 0.000 0.298 551 F C 0.654 176.311 175.800 -0.238 0.000 1.105 551 F CA 1.824 59.461 58.000 -0.606 0.000 1.215 551 F CB -0.220 38.289 39.000 -0.818 0.000 0.972 551 F HN 0.455 nan 8.300 nan 0.000 0.483 552 A N -0.430 122.272 122.820 -0.197 0.000 2.539 552 A HA 0.431 4.752 4.320 0.002 0.000 0.296 552 A C -1.208 176.399 177.584 0.038 0.000 1.073 552 A CA -0.809 51.121 52.037 -0.178 0.000 0.700 552 A CB 0.441 19.322 19.000 -0.199 0.000 1.296 552 A HN 0.123 nan 8.150 nan 0.000 0.405 553 D N 0.811 121.193 120.400 -0.031 0.000 2.548 553 D HA 0.400 5.041 4.640 0.002 0.000 0.231 553 D C -0.345 176.011 176.300 0.093 0.000 1.142 553 D CA 1.616 55.585 54.000 -0.051 0.000 0.866 553 D CB -0.060 40.686 40.800 -0.089 0.000 1.190 553 D HN 0.502 nan 8.370 nan 0.000 0.469 554 F N -1.493 118.469 119.950 0.021 0.000 2.668 554 F HA 0.670 5.198 4.527 0.002 0.000 0.309 554 F C -0.684 175.181 175.800 0.107 0.000 1.117 554 F CA -1.559 56.475 58.000 0.056 0.000 0.951 554 F CB 0.705 39.746 39.000 0.069 0.000 1.323 554 F HN 0.296 nan 8.300 nan 0.000 0.451 555 A N 1.377 124.399 122.820 0.336 0.000 2.386 555 A HA 0.655 4.976 4.320 0.002 0.000 0.248 555 A C 0.133 177.947 177.584 0.384 0.000 1.082 555 A CA 0.519 52.689 52.037 0.222 0.000 0.789 555 A CB -0.034 19.038 19.000 0.120 0.000 1.025 555 A HN 1.270 nan 8.150 nan 0.000 0.490 556 T N -1.248 113.463 114.554 0.262 0.000 2.865 556 T HA 0.668 5.019 4.350 0.002 0.000 0.294 556 T C 0.134 175.048 174.700 0.357 0.000 1.119 556 T CA -0.030 62.286 62.100 0.359 0.000 1.007 556 T CB 0.821 69.838 68.868 0.248 0.000 1.225 556 T HN 1.505 nan 8.240 nan 0.000 0.515 557 S N 0.679 116.579 115.700 0.333 0.000 2.584 557 S HA 0.228 4.699 4.470 0.002 0.000 0.270 557 S C 0.173 174.841 174.600 0.112 0.000 1.346 557 S CA -0.691 57.658 58.200 0.249 0.000 1.018 557 S CB -0.232 62.946 63.200 -0.036 0.000 0.899 557 S HN 0.831 nan 8.310 nan 0.000 0.542 558 Q N 0.406 120.257 119.800 0.085 0.000 2.364 558 Q HA 0.523 4.864 4.340 0.002 0.000 0.267 558 Q C 0.367 176.376 176.000 0.015 0.000 0.999 558 Q CA 0.528 56.358 55.803 0.044 0.000 0.886 558 Q CB 0.765 29.524 28.738 0.036 0.000 1.243 558 Q HN 0.977 nan 8.270 nan 0.000 0.415 559 G N 0.265 109.078 108.800 0.022 0.000 2.368 559 G HA2 0.168 4.129 3.960 0.002 0.000 0.293 559 G HA3 0.168 4.129 3.960 0.002 0.000 0.293 559 G C 0.107 175.024 174.900 0.029 0.000 1.467 559 G CA -0.672 44.437 45.100 0.015 0.000 0.804 559 G HN 0.723 nan 8.290 nan 0.000 0.535 560 I N -1.350 119.233 120.570 0.023 0.000 2.916 560 I HA 0.134 4.305 4.170 0.002 0.000 0.267 560 I C 1.149 177.305 176.117 0.064 0.000 1.263 560 I CA 1.015 62.330 61.300 0.024 0.000 1.471 560 I CB -0.200 37.807 38.000 0.011 0.000 1.089 560 I HN 0.263 nan 8.210 nan 0.000 0.468 561 L N 0.681 121.966 121.223 0.103 0.000 2.607 561 L HA 0.291 4.632 4.340 0.002 0.000 0.228 561 L C 0.386 177.412 176.870 0.261 0.000 1.123 561 L CA 0.004 54.962 54.840 0.197 0.000 0.890 561 L CB -0.038 42.134 42.059 0.188 0.000 1.103 561 L HN 0.121 nan 8.230 nan 0.000 0.468 562 R N 0.120 120.723 120.500 0.171 0.000 2.435 562 R HA 0.221 4.562 4.340 0.002 0.000 0.308 562 R C 0.667 177.032 176.300 0.108 0.000 0.975 562 R CA -0.075 56.125 56.100 0.166 0.000 0.867 562 R CB 1.995 32.365 30.300 0.116 0.000 1.171 562 R HN -0.096 nan 8.270 nan 0.000 0.470 563 V N 1.308 121.300 119.914 0.129 0.000 2.331 563 V HA 0.169 4.290 4.120 0.002 0.000 0.242 563 V C 1.390 177.496 176.094 0.020 0.000 1.034 563 V CA 1.901 64.226 62.300 0.041 0.000 1.027 563 V CB -0.404 31.413 31.823 -0.011 0.000 0.667 563 V HN 0.656 nan 8.190 nan 0.000 0.457 564 G N -0.708 108.107 108.800 0.025 0.000 2.838 564 G HA2 0.537 4.498 3.960 0.002 0.000 0.210 564 G HA3 0.537 4.498 3.960 0.002 0.000 0.210 564 G C 0.793 175.681 174.900 -0.020 0.000 1.153 564 G CA 0.718 45.813 45.100 -0.008 0.000 0.778 564 G HN 1.486 nan 8.290 nan 0.000 0.539 565 G N -0.121 108.673 108.800 -0.009 0.000 2.280 565 G HA2 -0.117 3.844 3.960 0.002 0.000 0.277 565 G HA3 -0.117 3.844 3.960 0.002 0.000 0.277 565 G C -1.161 173.680 174.900 -0.099 0.000 1.288 565 G CA -0.444 44.633 45.100 -0.039 0.000 1.075 565 G HN 0.330 nan 8.290 nan 0.000 0.480 566 N N 0.775 119.275 118.700 -0.333 0.000 2.497 566 N HA 0.316 5.057 4.740 0.002 0.000 0.271 566 N C 0.154 175.429 175.510 -0.392 0.000 1.142 566 N CA -0.036 52.741 53.050 -0.455 0.000 0.965 566 N CB 0.914 38.740 38.487 -1.102 0.000 1.077 566 N HN 0.420 nan 8.380 nan 0.000 0.462 567 K N 3.080 123.363 120.400 -0.195 0.000 2.593 567 K HA 0.151 4.472 4.320 0.002 0.000 0.208 567 K C 0.268 176.732 176.600 -0.227 0.000 1.051 567 K CA -0.047 56.149 56.287 -0.152 0.000 1.111 567 K CB 0.398 32.901 32.500 0.006 0.000 0.849 567 K HN 0.510 nan 8.250 nan 0.000 0.479 568 K N 0.479 120.737 120.400 -0.236 0.000 2.417 568 K HA 0.084 4.405 4.320 0.002 0.000 0.196 568 K C 0.843 177.327 176.600 -0.193 0.000 1.023 568 K CA -0.162 55.978 56.287 -0.245 0.000 1.122 568 K CB 0.594 33.047 32.500 -0.077 0.000 0.850 568 K HN 0.123 nan 8.250 nan 0.000 0.521 569 G N 1.136 109.830 108.800 -0.177 0.000 2.441 569 G HA2 0.034 3.995 3.960 0.002 0.000 0.243 569 G HA3 0.034 3.995 3.960 0.002 0.000 0.243 569 G C 0.863 175.638 174.900 -0.208 0.000 1.281 569 G CA -0.558 44.443 45.100 -0.164 0.000 0.854 569 G HN 0.007 nan 8.290 nan 0.000 0.560 570 I N 0.719 121.159 120.570 -0.217 0.000 2.617 570 I HA 0.105 4.276 4.170 0.002 0.000 0.256 570 I C 0.492 176.216 176.117 -0.654 0.000 1.167 570 I CA 0.798 61.888 61.300 -0.351 0.000 1.469 570 I CB -0.799 37.109 38.000 -0.154 0.000 1.098 570 I HN 0.232 nan 8.210 nan 0.000 0.436 571 F N 0.472 120.157 119.950 -0.442 0.000 2.538 571 F HA 0.310 4.838 4.527 0.002 0.000 0.325 571 F C 1.195 176.805 175.800 -0.317 0.000 1.066 571 F CA -1.036 56.716 58.000 -0.414 0.000 0.946 571 F CB 0.983 39.613 39.000 -0.616 0.000 1.199 571 F HN -0.202 nan 8.300 nan 0.000 0.473 572 T N -1.842 112.686 114.554 -0.044 0.000 2.726 572 T HA 0.181 4.532 4.350 0.002 0.000 0.294 572 T C 1.270 175.934 174.700 -0.059 0.000 1.013 572 T CA -0.550 61.514 62.100 -0.060 0.000 0.996 572 T CB 0.812 69.651 68.868 -0.047 0.000 1.016 572 T HN 0.716 nan 8.240 nan 0.000 0.529 573 R N 0.447 120.915 120.500 -0.053 0.000 2.152 573 R HA -0.105 4.236 4.340 0.002 0.000 0.232 573 R C 1.137 177.392 176.300 -0.075 0.000 1.117 573 R CA 1.661 57.732 56.100 -0.049 0.000 0.981 573 R CB -0.383 29.897 30.300 -0.034 0.000 0.870 573 R HN 0.871 nan 8.270 nan 0.000 0.451 574 D N -0.277 120.077 120.400 -0.076 0.000 2.325 574 D HA -0.047 4.594 4.640 0.002 0.000 0.234 574 D C -0.225 176.011 176.300 -0.107 0.000 1.122 574 D CA -0.093 53.847 54.000 -0.100 0.000 0.850 574 D CB 0.174 40.922 40.800 -0.087 0.000 0.921 574 D HN -0.030 nan 8.370 nan 0.000 0.513 575 R N -0.307 120.141 120.500 -0.087 0.000 3.656 575 R HA -0.152 4.189 4.340 0.002 0.000 0.297 575 R C -0.701 175.621 176.300 0.036 0.000 1.166 575 R CA 0.456 56.506 56.100 -0.085 0.000 0.799 575 R CB -2.866 27.373 30.300 -0.102 0.000 1.285 575 R HN 0.460 nan 8.270 nan 0.000 0.477 576 K N 1.818 122.255 120.400 0.061 0.000 2.183 576 K HA 0.381 4.702 4.320 0.002 0.000 0.274 576 K C -2.057 174.602 176.600 0.100 0.000 1.009 576 K CA -1.815 54.523 56.287 0.085 0.000 0.888 576 K CB 1.715 34.228 32.500 0.021 0.000 1.078 576 K HN -0.124 nan 8.250 nan 0.000 0.459 577 P HA 0.094 nan 4.420 nan 0.000 0.275 577 P C -0.963 176.208 177.300 -0.216 0.000 1.227 577 P CA -0.215 62.715 63.100 -0.283 0.000 0.781 577 P CB 0.872 32.373 31.700 -0.333 0.000 0.906 578 K N 0.816 121.012 120.400 -0.340 0.000 2.090 578 K HA 0.194 4.515 4.320 0.002 0.000 0.249 578 K C 1.666 178.197 176.600 -0.115 0.000 0.995 578 K CA -0.391 55.789 56.287 -0.179 0.000 0.914 578 K CB 0.529 32.902 32.500 -0.212 0.000 1.057 578 K HN 0.404 nan 8.250 nan 0.000 0.462 579 S N 0.320 116.045 115.700 0.043 0.000 2.420 579 S HA -0.238 4.233 4.470 0.002 0.000 0.237 579 S C 1.870 176.528 174.600 0.096 0.000 1.023 579 S CA 1.320 59.637 58.200 0.196 0.000 0.991 579 S CB -0.430 62.874 63.200 0.175 0.000 0.792 579 S HN 0.662 nan 8.310 nan 0.000 0.488 580 A N 1.331 124.107 122.820 -0.072 0.000 2.119 580 A HA 0.495 4.816 4.320 0.002 0.000 0.217 580 A C 2.393 179.839 177.584 -0.229 0.000 1.153 580 A CA 1.130 53.090 52.037 -0.128 0.000 0.692 580 A CB -1.111 17.791 19.000 -0.163 0.000 0.799 580 A HN 0.844 nan 8.150 nan 0.000 0.458 581 A N -0.881 121.702 122.820 -0.395 0.000 2.019 581 A HA 0.045 4.366 4.320 0.002 0.000 0.219 581 A C 1.729 179.066 177.584 -0.413 0.000 1.164 581 A CA 1.336 53.049 52.037 -0.539 0.000 0.644 581 A CB -0.625 17.812 19.000 -0.938 0.000 0.805 581 A HN 0.480 nan 8.150 nan 0.000 0.449 582 F N -0.962 118.991 119.950 0.005 0.000 2.416 582 F HA 0.054 4.582 4.527 0.002 0.000 0.296 582 F C 1.989 177.738 175.800 -0.086 0.000 1.099 582 F CA 0.283 58.286 58.000 0.005 0.000 1.427 582 F CB -0.301 38.737 39.000 0.063 0.000 1.079 582 F HN 0.148 nan 8.300 nan 0.000 0.536 583 L N 0.408 121.654 121.223 0.039 0.000 2.017 583 L HA -0.155 4.186 4.340 0.002 0.000 0.208 583 L C 2.027 178.792 176.870 -0.175 0.000 1.073 583 L CA 1.983 56.799 54.840 -0.039 0.000 0.745 583 L CB -0.989 41.047 42.059 -0.039 0.000 0.894 583 L HN 0.182 nan 8.230 nan 0.000 0.432 584 L N -0.501 120.528 121.223 -0.323 0.000 2.056 584 L HA -0.238 4.103 4.340 0.002 0.000 0.207 584 L C 2.628 179.172 176.870 -0.544 0.000 1.078 584 L CA 1.342 55.757 54.840 -0.709 0.000 0.749 584 L CB -0.585 40.888 42.059 -0.976 0.000 0.901 584 L HN 0.346 nan 8.230 nan 0.000 0.433 585 Q N 1.088 120.691 119.800 -0.328 0.000 2.029 585 Q HA -0.314 4.027 4.340 0.002 0.000 0.209 585 Q C 2.120 178.015 176.000 -0.176 0.000 0.999 585 Q CA 2.307 57.924 55.803 -0.310 0.000 0.857 585 Q CB -0.160 28.288 28.738 -0.482 0.000 0.926 585 Q HN 0.225 nan 8.270 nan 0.000 0.415 586 K N -0.399 119.923 120.400 -0.131 0.000 2.057 586 K HA -0.168 4.153 4.320 0.002 0.000 0.207 586 K C 2.306 178.867 176.600 -0.065 0.000 1.049 586 K CA 1.559 57.804 56.287 -0.070 0.000 0.931 586 K CB -0.220 32.258 32.500 -0.036 0.000 0.714 586 K HN 0.307 nan 8.250 nan 0.000 0.440 587 R N -0.500 119.925 120.500 -0.125 0.000 2.061 587 R HA -0.153 4.189 4.340 0.002 0.000 0.230 587 R C 1.589 177.917 176.300 0.046 0.000 1.140 587 R CA 1.782 57.816 56.100 -0.109 0.000 0.940 587 R CB -0.400 29.735 30.300 -0.274 0.000 0.839 587 R HN 0.249 nan 8.270 nan 0.000 0.429 588 W N 1.142 122.398 121.300 -0.073 0.000 2.611 588 W HA -0.003 4.658 4.660 0.002 0.000 0.251 588 W C 1.927 178.421 176.519 -0.042 0.000 1.265 588 W CA 1.495 58.806 57.345 -0.055 0.000 1.295 588 W CB -0.562 28.879 29.460 -0.031 0.000 1.129 588 W HN 0.401 nan 8.180 nan 0.000 0.630 589 T N -5.214 109.425 114.554 0.142 0.000 2.990 589 T HA 0.218 4.569 4.350 0.002 0.000 0.250 589 T C 1.868 176.597 174.700 0.047 0.000 1.041 589 T CA 0.823 62.970 62.100 0.078 0.000 1.010 589 T CB -0.191 68.687 68.868 0.016 0.000 1.003 589 T HN 0.025 nan 8.240 nan 0.000 0.499 590 G N 1.073 109.891 108.800 0.031 0.000 2.744 590 G HA2 0.277 4.238 3.960 0.002 0.000 0.211 590 G HA3 0.277 4.238 3.960 0.002 0.000 0.211 590 G C 0.537 175.442 174.900 0.008 0.000 1.143 590 G CA -0.248 44.859 45.100 0.011 0.000 0.788 590 G HN 0.422 nan 8.290 nan 0.000 0.534 591 M N 0.679 120.291 119.600 0.020 0.000 2.163 591 M HA 0.218 4.699 4.480 0.002 0.000 0.305 591 M C -0.136 176.166 176.300 0.004 0.000 1.166 591 M CA -0.505 54.790 55.300 -0.009 0.000 1.132 591 M CB 0.569 33.158 32.600 -0.018 0.000 1.413 591 M HN -0.096 nan 8.290 nan 0.000 0.478 592 N N 0.903 119.591 118.700 -0.021 0.000 2.529 592 N HA 0.186 4.927 4.740 0.002 0.000 0.278 592 N C -1.016 174.495 175.510 0.001 0.000 1.146 592 N CA -0.192 52.864 53.050 0.010 0.000 0.980 592 N CB 0.548 39.031 38.487 -0.007 0.000 1.124 592 N HN 0.452 nan 8.380 nan 0.000 0.458 593 F N 1.296 121.200 119.950 -0.076 0.000 2.602 593 F HA 0.180 4.708 4.527 0.002 0.000 0.385 593 F C 1.575 177.265 175.800 -0.184 0.000 1.063 593 F CA 0.889 58.823 58.000 -0.109 0.000 1.233 593 F CB 0.095 39.055 39.000 -0.067 0.000 1.067 593 F HN 0.757 nan 8.300 nan 0.000 0.564 594 G N 3.540 111.658 108.800 -1.137 0.000 2.155 594 G HA2 -0.309 3.653 3.960 0.002 0.000 0.257 594 G HA3 -0.309 3.653 3.960 0.002 0.000 0.257 594 G C -0.013 174.502 174.900 -0.642 0.000 0.983 594 G CA 0.383 44.747 45.100 -1.226 0.000 0.676 594 G HN 0.755 nan 8.290 nan 0.000 0.528 595 E N -0.580 119.387 120.200 -0.388 0.000 2.299 595 E HA 0.615 4.966 4.350 0.002 0.000 0.260 595 E C -0.095 176.331 176.600 -0.290 0.000 0.944 595 E CA -1.028 55.240 56.400 -0.220 0.000 0.815 595 E CB 1.193 30.805 29.700 -0.145 0.000 1.252 595 E HN 0.193 nan 8.360 nan 0.000 0.418 596 K N 1.952 122.172 120.400 -0.301 0.000 2.110 596 K HA 0.427 4.748 4.320 0.002 0.000 0.263 596 K C -2.466 173.928 176.600 -0.343 0.000 0.975 596 K CA -1.626 54.326 56.287 -0.558 0.000 0.895 596 K CB 1.031 33.291 32.500 -0.401 0.000 1.060 596 K HN 0.143 nan 8.250 nan 0.000 0.448 597 P HA -0.055 nan 4.420 nan 0.000 0.271 597 P C -1.209 176.011 177.300 -0.132 0.000 1.233 597 P CA -0.266 62.721 63.100 -0.188 0.000 0.789 597 P CB 0.520 32.123 31.700 -0.163 0.000 0.951 598 Q N 1.018 120.769 119.800 -0.083 0.000 2.392 598 Q HA -0.066 4.276 4.340 0.002 0.000 0.262 598 Q C 0.748 176.720 176.000 -0.048 0.000 1.003 598 Q CA 0.004 55.776 55.803 -0.052 0.000 0.888 598 Q CB 0.333 29.049 28.738 -0.037 0.000 1.260 598 Q HN 0.346 nan 8.270 nan 0.000 0.435 599 Q N 1.881 121.662 119.800 -0.031 0.000 2.452 599 Q HA 0.119 4.460 4.340 0.002 0.000 0.214 599 Q C -0.699 175.292 176.000 -0.016 0.000 0.966 599 Q CA 0.422 56.214 55.803 -0.019 0.000 0.964 599 Q CB -0.023 28.710 28.738 -0.007 0.000 0.992 599 Q HN 0.647 nan 8.270 nan 0.000 0.517 600 G N -1.121 107.666 108.800 -0.023 0.000 2.766 600 G HA2 0.472 4.433 3.960 0.002 0.000 0.297 600 G HA3 0.472 4.433 3.960 0.002 0.000 0.297 600 G C -0.174 174.712 174.900 -0.023 0.000 1.431 600 G CA -0.339 44.750 45.100 -0.018 0.000 1.042 600 G HN 0.304 nan 8.290 nan 0.000 0.542 601 G N 0.000 108.787 108.800 -0.021 0.000 5.446 601 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 601 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 601 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 601 G HN 0.000 nan 8.290 nan 0.000 0.925