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 2b3f_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLEIFSWWA GDEGPALEAL IRLYKQKYPG VEVINATVTG GAGVNARAVL DATA SEQUENCE KTRMLGGDPP DTFQVHAGME LIGTWVVANR MEDLSALFRQ EGWLQAFPKG DATA SEQUENCE LIDLISYKGG IWSVPVNIHR SNVMWYLPAK LKGWGVNPPR TWDKFLATCQ DATA SEQUENCE TLKQKGLEAP LALGENWTQQ HLWESVALAV LGPDDWNNLW NGKLKFTDPK DATA SEQUENCE AVRAWEVFGR VLDCANKDAA GLSWQQAVDR VVQGKAAFNI MGDWAAGYMT DATA SEQUENCE TTLKLKPGTD FAWAPSPGTQ GVFMMLSDSF GLPKGAKNRQ NAINWLRLVG DATA SEQUENCE SKEGQDTSNP LKGSIAARLD SDPSKYNAYG QSAMRDWRSN RIVGSLVHGA DATA SEQUENCE VAPESFMSQF GTVMEIFLQT RNPQAAANAA QAIADQVGLG R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 K N 0.441 120.855 120.400 0.024 0.000 2.533 2 K HA 0.877 5.196 4.320 -0.000 0.000 0.272 2 K C -2.094 174.499 176.600 -0.012 0.000 0.985 2 K CA -0.924 55.369 56.287 0.010 0.000 0.876 2 K CB 3.121 35.618 32.500 -0.005 0.000 1.452 2 K HN 0.633 nan 8.250 nan 0.000 0.439 3 L N 0.950 122.138 121.223 -0.057 0.000 2.470 3 L HA 0.363 4.703 4.340 -0.000 0.000 0.268 3 L C -1.486 175.267 176.870 -0.194 0.000 0.964 3 L CA -0.075 54.675 54.840 -0.149 0.000 0.839 3 L CB 2.021 43.925 42.059 -0.258 0.000 1.276 3 L HN 0.706 nan 8.230 nan 0.000 0.403 4 E N 5.521 125.618 120.200 -0.172 0.000 2.114 4 E HA 0.479 4.828 4.350 -0.000 0.000 0.266 4 E C -1.300 175.190 176.600 -0.183 0.000 0.896 4 E CA -0.521 55.794 56.400 -0.142 0.000 0.750 4 E CB 1.001 30.669 29.700 -0.055 0.000 1.121 4 E HN 0.689 nan 8.360 nan 0.000 0.413 5 I N 5.153 125.570 120.570 -0.255 0.000 2.336 5 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 5 I C -0.600 175.510 176.117 -0.011 0.000 0.991 5 I CA -0.774 60.356 61.300 -0.284 0.000 1.227 5 I CB 0.944 38.562 38.000 -0.638 0.000 1.366 5 I HN 0.499 nan 8.210 nan 0.000 0.466 6 F N 6.793 126.734 119.950 -0.016 0.000 2.458 6 F HA 0.662 5.188 4.527 -0.000 0.000 0.336 6 F C 0.082 175.888 175.800 0.010 0.000 1.114 6 F CA 0.028 58.036 58.000 0.013 0.000 0.987 6 F CB 1.291 40.312 39.000 0.034 0.000 1.130 6 F HN 0.571 nan 8.300 nan 0.000 0.458 7 S N 3.411 118.856 115.700 -0.425 0.000 2.661 7 S HA 0.326 4.796 4.470 -0.000 0.000 0.268 7 S C -1.200 173.135 174.600 -0.441 0.000 1.162 7 S CA -0.716 57.191 58.200 -0.489 0.000 0.817 7 S CB 0.526 63.381 63.200 -0.575 0.000 1.141 7 S HN 0.920 nan 8.310 nan 0.000 0.477 8 W N -0.531 120.406 121.300 -0.605 0.000 3.067 8 W HA 0.625 5.285 4.660 -0.000 0.000 0.417 8 W C -0.800 175.625 176.519 -0.158 0.000 1.029 8 W CA -1.153 55.967 57.345 -0.375 0.000 1.992 8 W CB 0.110 29.383 29.460 -0.312 0.000 1.122 8 W HN 0.458 nan 8.180 nan 0.000 0.681 9 W N 2.978 124.222 121.300 -0.094 0.000 1.603 9 W HA 0.634 5.294 4.660 -0.000 0.000 0.392 9 W C 0.096 176.622 176.519 0.011 0.000 0.661 9 W CA -1.819 55.495 57.345 -0.051 0.000 2.021 9 W CB -1.015 28.397 29.460 -0.081 0.000 1.759 9 W HN 0.042 nan 8.180 nan 0.000 0.334 10 A N 0.343 123.296 122.820 0.223 0.000 2.264 10 A HA 0.804 5.124 4.320 -0.000 0.000 0.304 10 A C 1.133 178.798 177.584 0.135 0.000 1.100 10 A CA 0.540 52.659 52.037 0.136 0.000 0.839 10 A CB 0.187 19.239 19.000 0.086 0.000 1.121 10 A HN 0.758 nan 8.150 nan 0.000 0.496 11 G N 1.295 110.149 108.800 0.091 0.000 2.611 11 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.301 11 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.301 11 G C 0.461 175.418 174.900 0.095 0.000 1.233 11 G CA 1.516 46.661 45.100 0.076 0.000 0.993 11 G HN 1.668 nan 8.290 nan 0.000 0.553 12 D N 0.673 121.130 120.400 0.095 0.000 2.378 12 D HA 0.077 4.717 4.640 -0.000 0.000 0.227 12 D C 1.733 178.142 176.300 0.183 0.000 1.012 12 D CA 1.640 55.720 54.000 0.133 0.000 0.905 12 D CB -0.154 40.749 40.800 0.173 0.000 0.895 12 D HN 0.685 nan 8.370 nan 0.000 0.532 13 E N -0.060 120.260 120.200 0.200 0.000 2.478 13 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 13 E C 1.963 178.639 176.600 0.126 0.000 1.045 13 E CA 0.436 56.973 56.400 0.228 0.000 0.868 13 E CB 0.212 30.130 29.700 0.362 0.000 0.885 13 E HN 0.539 nan 8.360 nan 0.000 0.505 14 G N 2.230 111.109 108.800 0.133 0.000 2.511 14 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.217 14 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.217 14 G C -0.941 173.989 174.900 0.051 0.000 1.133 14 G CA -0.024 45.144 45.100 0.112 0.000 0.792 14 G HN 0.190 nan 8.290 nan 0.000 0.539 15 P HA -0.167 nan 4.420 nan 0.000 0.216 15 P C 2.301 179.593 177.300 -0.013 0.000 1.157 15 P CA 2.186 65.296 63.100 0.016 0.000 0.880 15 P CB -0.054 31.657 31.700 0.018 0.000 0.791 16 A N -0.832 121.946 122.820 -0.069 0.000 1.877 16 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 16 A C 2.179 179.722 177.584 -0.068 0.000 1.186 16 A CA 1.743 53.714 52.037 -0.110 0.000 0.620 16 A CB -1.716 17.151 19.000 -0.222 0.000 0.822 16 A HN 0.181 nan 8.150 nan 0.000 0.443 17 L N 0.119 121.305 121.223 -0.061 0.000 2.046 17 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 17 L C 2.131 179.089 176.870 0.147 0.000 1.077 17 L CA 2.558 57.473 54.840 0.125 0.000 0.747 17 L CB -0.716 41.527 42.059 0.306 0.000 0.896 17 L HN 0.533 nan 8.230 nan 0.000 0.432 18 E N -0.339 119.918 120.200 0.095 0.000 2.110 18 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 18 E C 2.203 178.854 176.600 0.086 0.000 0.988 18 E CA 1.213 57.664 56.400 0.086 0.000 0.804 18 E CB -0.358 29.379 29.700 0.062 0.000 0.745 18 E HN 0.676 nan 8.360 nan 0.000 0.458 19 A N 0.904 123.761 122.820 0.061 0.000 1.902 19 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 19 A C 2.135 179.770 177.584 0.084 0.000 1.181 19 A CA 1.004 53.072 52.037 0.051 0.000 0.623 19 A CB -0.491 18.517 19.000 0.013 0.000 0.818 19 A HN 0.208 nan 8.150 nan 0.000 0.443 20 L N -0.123 121.166 121.223 0.109 0.000 2.083 20 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 20 L C 2.239 179.296 176.870 0.311 0.000 1.083 20 L CA 1.543 56.473 54.840 0.149 0.000 0.752 20 L CB -0.392 41.739 42.059 0.121 0.000 0.899 20 L HN 0.443 nan 8.230 nan 0.000 0.433 21 I N -1.137 119.629 120.570 0.326 0.000 2.252 21 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 21 I C 2.590 178.868 176.117 0.269 0.000 1.102 21 I CA 0.996 62.483 61.300 0.312 0.000 1.385 21 I CB -0.310 37.770 38.000 0.133 0.000 1.064 21 I HN 0.219 nan 8.210 nan 0.000 0.414 22 R N 0.183 120.788 120.500 0.176 0.000 2.103 22 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 22 R C 2.285 178.667 176.300 0.137 0.000 1.142 22 R CA 1.468 57.646 56.100 0.131 0.000 0.960 22 R CB -0.579 29.770 30.300 0.082 0.000 0.858 22 R HN 0.243 nan 8.270 nan 0.000 0.439 23 L N -0.013 121.297 121.223 0.145 0.000 2.056 23 L HA -0.186 4.153 4.340 -0.000 0.000 0.207 23 L C 2.071 179.042 176.870 0.168 0.000 1.078 23 L CA 1.628 56.536 54.840 0.113 0.000 0.749 23 L CB -0.722 41.387 42.059 0.083 0.000 0.901 23 L HN 0.115 nan 8.230 nan 0.000 0.433 24 Y N 0.460 120.870 120.300 0.184 0.000 2.128 24 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 24 Y C 2.449 178.505 175.900 0.260 0.000 1.154 24 Y CA 2.188 60.470 58.100 0.303 0.000 1.149 24 Y CB -0.116 38.611 38.460 0.446 0.000 0.976 24 Y HN 0.174 nan 8.280 nan 0.000 0.505 25 K N -0.201 120.365 120.400 0.277 0.000 2.097 25 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 25 K C 2.111 178.720 176.600 0.015 0.000 1.049 25 K CA 1.724 58.097 56.287 0.144 0.000 0.933 25 K CB -0.196 32.399 32.500 0.159 0.000 0.717 25 K HN 0.503 nan 8.250 nan 0.000 0.442 26 Q N 0.635 120.436 119.800 0.002 0.000 2.124 26 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 26 Q C 1.700 177.603 176.000 -0.162 0.000 0.977 26 Q CA 1.409 57.178 55.803 -0.057 0.000 0.850 26 Q CB 0.049 28.764 28.738 -0.039 0.000 0.901 26 Q HN 0.244 nan 8.270 nan 0.000 0.429 27 K N -0.613 119.624 120.400 -0.272 0.000 2.305 27 K HA -0.024 4.296 4.320 -0.000 0.000 0.199 27 K C -0.236 175.781 176.600 -0.973 0.000 1.047 27 K CA 0.606 56.531 56.287 -0.603 0.000 0.976 27 K CB 0.518 32.596 32.500 -0.704 0.000 0.765 27 K HN 0.165 nan 8.250 nan 0.000 0.474 28 Y N 0.213 120.337 120.300 -0.294 0.000 2.513 28 Y HA 0.193 4.743 4.550 -0.000 0.000 0.341 28 Y C -2.096 173.708 175.900 -0.161 0.000 1.075 28 Y CA -2.152 55.779 58.100 -0.282 0.000 1.190 28 Y CB 0.998 39.148 38.460 -0.516 0.000 1.111 28 Y HN -0.036 nan 8.280 nan 0.000 0.644 29 P HA -0.056 nan 4.420 nan 0.000 0.226 29 P C 1.273 178.600 177.300 0.046 0.000 1.153 29 P CA 1.170 64.280 63.100 0.017 0.000 0.777 29 P CB 0.412 32.107 31.700 -0.008 0.000 0.794 30 G N -0.321 108.512 108.800 0.055 0.000 3.371 30 G HA2 0.242 4.202 3.960 -0.000 0.000 0.248 30 G HA3 0.242 4.202 3.960 -0.000 0.000 0.248 30 G C 0.051 174.994 174.900 0.072 0.000 1.161 30 G CA 0.002 45.135 45.100 0.055 0.000 0.796 30 G HN 0.128 nan 8.290 nan 0.000 0.539 31 V N 0.770 120.748 119.914 0.106 0.000 2.370 31 V HA 0.272 4.391 4.120 -0.000 0.000 0.283 31 V C -0.059 176.113 176.094 0.130 0.000 1.023 31 V CA -1.160 61.220 62.300 0.134 0.000 0.857 31 V CB 1.773 33.733 31.823 0.227 0.000 0.985 31 V HN 0.375 nan 8.190 nan 0.000 0.443 32 E N 4.078 124.325 120.200 0.079 0.000 2.257 32 E HA 0.335 4.685 4.350 -0.000 0.000 0.278 32 E C -1.126 175.493 176.600 0.031 0.000 1.049 32 E CA -0.345 56.087 56.400 0.053 0.000 0.876 32 E CB 1.299 31.016 29.700 0.029 0.000 1.035 32 E HN 0.507 nan 8.360 nan 0.000 0.419 33 V N 6.602 126.528 119.914 0.020 0.000 2.370 33 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 33 V C -0.114 175.937 176.094 -0.072 0.000 1.029 33 V CA -0.660 61.604 62.300 -0.060 0.000 0.870 33 V CB 1.017 32.795 31.823 -0.074 0.000 0.984 33 V HN 0.582 nan 8.190 nan 0.000 0.451 34 I N 4.717 125.226 120.570 -0.101 0.000 2.304 34 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 34 I C 0.459 176.510 176.117 -0.111 0.000 1.018 34 I CA 0.036 61.289 61.300 -0.077 0.000 1.260 34 I CB 0.839 38.807 38.000 -0.054 0.000 1.390 34 I HN 0.478 nan 8.210 nan 0.000 0.475 35 N N 6.043 124.692 118.700 -0.085 0.000 2.719 35 N HA 0.368 5.108 4.740 -0.000 0.000 0.243 35 N C -0.554 174.914 175.510 -0.070 0.000 1.104 35 N CA -0.308 52.689 53.050 -0.088 0.000 0.981 35 N CB 0.645 39.102 38.487 -0.051 0.000 1.290 35 N HN 0.647 nan 8.380 nan 0.000 0.513 36 A N 2.826 125.598 122.820 -0.080 0.000 2.415 36 A HA 0.404 4.724 4.320 -0.000 0.000 0.309 36 A C 0.431 177.866 177.584 -0.247 0.000 1.356 36 A CA -0.530 51.453 52.037 -0.090 0.000 0.998 36 A CB -0.525 18.490 19.000 0.025 0.000 1.145 36 A HN 0.608 nan 8.150 nan 0.000 0.545 37 T N -0.795 113.635 114.554 -0.206 0.000 2.925 37 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 37 T C -0.482 174.062 174.700 -0.260 0.000 1.021 37 T CA -0.725 61.221 62.100 -0.256 0.000 1.042 37 T CB 1.599 70.413 68.868 -0.091 0.000 1.037 37 T HN 0.401 nan 8.240 nan 0.000 0.481 38 V N 2.661 122.404 119.914 -0.284 0.000 2.380 38 V HA 0.330 4.450 4.120 -0.000 0.000 0.286 38 V C 0.453 176.520 176.094 -0.045 0.000 1.015 38 V CA -0.875 61.334 62.300 -0.152 0.000 0.834 38 V CB 1.267 32.997 31.823 -0.156 0.000 1.009 38 V HN 1.147 nan 8.190 nan 0.000 0.428 39 T N 3.679 118.227 114.554 -0.010 0.000 2.902 39 T HA 0.489 4.839 4.350 -0.000 0.000 0.301 39 T C 0.530 175.236 174.700 0.011 0.000 1.012 39 T CA 0.714 62.833 62.100 0.032 0.000 1.151 39 T CB 0.624 69.509 68.868 0.029 0.000 0.946 39 T HN 1.270 nan 8.240 nan 0.000 0.542 40 G N 1.724 110.540 108.800 0.028 0.000 1.950 40 G HA2 0.444 4.404 3.960 -0.000 0.000 0.231 40 G HA3 0.444 4.404 3.960 -0.000 0.000 0.231 40 G C -0.064 174.766 174.900 -0.117 0.000 1.685 40 G CA -0.592 44.487 45.100 -0.035 0.000 0.922 40 G HN 0.892 nan 8.290 nan 0.000 0.717 41 G N 0.470 109.310 108.800 0.068 0.000 2.391 41 G HA2 0.534 4.494 3.960 -0.000 0.000 0.234 41 G HA3 0.534 4.494 3.960 -0.000 0.000 0.234 41 G C 1.380 175.804 174.900 -0.793 0.000 1.284 41 G CA 1.568 46.699 45.100 0.052 0.000 0.873 41 G HN 2.466 nan 8.290 nan 0.000 0.549 42 A N 0.679 122.902 122.820 -0.995 0.000 2.945 42 A HA 0.159 4.479 4.320 -0.000 0.000 0.263 42 A C 2.326 179.066 177.584 -1.408 0.000 1.293 42 A CA 1.903 53.251 52.037 -1.148 0.000 0.944 42 A CB -1.420 16.541 19.000 -1.732 0.000 1.093 42 A HN 3.031 nan 8.150 nan 0.000 0.786 43 G N -3.811 103.697 108.800 -2.154 0.000 2.143 43 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.249 43 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.249 43 G C 1.199 175.512 174.900 -0.979 0.000 0.981 43 G CA 1.034 44.724 45.100 -2.350 0.000 0.665 43 G HN 1.560 nan 8.290 nan 0.000 0.528 44 V N 0.733 120.244 119.914 -0.671 0.000 2.255 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 44 V C 2.648 178.602 176.094 -0.234 0.000 1.051 44 V CA 2.531 64.618 62.300 -0.355 0.000 1.018 44 V CB -0.423 31.264 31.823 -0.226 0.000 0.641 44 V HN 0.516 nan 8.190 nan 0.000 0.445 45 N N 0.451 119.029 118.700 -0.204 0.000 2.142 45 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 45 N C 1.903 177.375 175.510 -0.064 0.000 1.023 45 N CA 1.603 54.591 53.050 -0.103 0.000 0.852 45 N CB -0.559 37.886 38.487 -0.070 0.000 0.998 45 N HN 0.485 nan 8.380 nan 0.000 0.424 46 A N 1.681 124.439 122.820 -0.103 0.000 1.908 46 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 46 A C 2.259 179.940 177.584 0.162 0.000 1.181 46 A CA 1.188 53.275 52.037 0.082 0.000 0.627 46 A CB -0.448 18.631 19.000 0.133 0.000 0.818 46 A HN 0.226 nan 8.150 nan 0.000 0.445 47 R N -0.681 119.811 120.500 -0.014 0.000 2.091 47 R HA -0.132 4.207 4.340 -0.000 0.000 0.238 47 R C 2.489 178.794 176.300 0.008 0.000 1.136 47 R CA 1.322 57.424 56.100 0.004 0.000 0.959 47 R CB -0.462 29.796 30.300 -0.070 0.000 0.856 47 R HN 0.534 nan 8.270 nan 0.000 0.437 48 A N 0.486 123.298 122.820 -0.014 0.000 1.898 48 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 48 A C 2.347 179.937 177.584 0.009 0.000 1.181 48 A CA 1.240 53.270 52.037 -0.013 0.000 0.620 48 A CB -0.447 18.539 19.000 -0.024 0.000 0.819 48 A HN 0.116 nan 8.150 nan 0.000 0.442 49 V N -0.280 119.667 119.914 0.055 0.000 2.295 49 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 49 V C 2.494 178.583 176.094 -0.010 0.000 1.049 49 V CA 1.970 64.320 62.300 0.083 0.000 1.024 49 V CB -0.779 31.179 31.823 0.225 0.000 0.648 49 V HN 0.579 nan 8.190 nan 0.000 0.447 50 L N 0.331 121.506 121.223 -0.081 0.000 2.083 50 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 50 L C 2.428 179.183 176.870 -0.192 0.000 1.083 50 L CA 2.179 56.775 54.840 -0.406 0.000 0.752 50 L CB -0.756 40.937 42.059 -0.609 0.000 0.899 50 L HN 0.271 nan 8.230 nan 0.000 0.433 51 K N -1.390 118.993 120.400 -0.028 0.000 2.032 51 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 51 K C 1.907 178.499 176.600 -0.013 0.000 1.048 51 K CA 2.101 58.408 56.287 0.032 0.000 0.927 51 K CB -0.270 32.228 32.500 -0.003 0.000 0.712 51 K HN 0.380 nan 8.250 nan 0.000 0.441 52 T N 0.697 115.231 114.554 -0.033 0.000 2.720 52 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 52 T C 1.806 176.477 174.700 -0.049 0.000 1.037 52 T CA 1.359 63.440 62.100 -0.032 0.000 1.144 52 T CB -0.149 68.707 68.868 -0.021 0.000 0.864 52 T HN 0.312 nan 8.240 nan 0.000 0.444 53 R N 0.253 120.698 120.500 -0.091 0.000 2.081 53 R HA 0.038 4.378 4.340 -0.000 0.000 0.235 53 R C 2.534 178.767 176.300 -0.111 0.000 1.131 53 R CA 1.113 57.143 56.100 -0.117 0.000 0.960 53 R CB -0.233 29.944 30.300 -0.206 0.000 0.856 53 R HN 0.333 nan 8.270 nan 0.000 0.436 54 M N 0.424 119.953 119.600 -0.118 0.000 2.156 54 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 54 M C 2.300 178.600 176.300 0.001 0.000 1.067 54 M CA 1.430 56.692 55.300 -0.064 0.000 1.131 54 M CB -0.643 31.958 32.600 0.002 0.000 1.368 54 M HN 0.159 nan 8.290 nan 0.000 0.416 55 L N -0.719 120.508 121.223 0.007 0.000 2.201 55 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 55 L C 2.132 178.999 176.870 -0.005 0.000 1.105 55 L CA 0.958 55.801 54.840 0.005 0.000 0.775 55 L CB -0.934 41.123 42.059 -0.003 0.000 0.913 55 L HN 0.373 nan 8.230 nan 0.000 0.440 56 G N -1.163 107.627 108.800 -0.016 0.000 3.233 56 G HA2 0.255 4.215 3.960 -0.000 0.000 0.227 56 G HA3 0.255 4.215 3.960 -0.000 0.000 0.227 56 G C 1.171 176.061 174.900 -0.016 0.000 1.175 56 G CA 0.309 45.399 45.100 -0.016 0.000 0.781 56 G HN 0.450 nan 8.290 nan 0.000 0.542 57 G N 0.531 109.323 108.800 -0.014 0.000 2.273 57 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.280 57 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.280 57 G C 0.133 175.021 174.900 -0.021 0.000 1.047 57 G CA 0.508 45.601 45.100 -0.011 0.000 0.869 57 G HN 0.550 nan 8.290 nan 0.000 0.502 58 D N 0.192 120.568 120.400 -0.040 0.000 2.886 58 D HA 0.343 4.983 4.640 -0.000 0.000 0.355 58 D C -1.716 174.533 176.300 -0.083 0.000 1.274 58 D CA -1.670 52.302 54.000 -0.048 0.000 0.836 58 D CB 0.974 41.749 40.800 -0.041 0.000 1.109 58 D HN 0.284 nan 8.370 nan 0.000 0.488 59 P HA 0.216 nan 4.420 nan 0.000 0.271 59 P C -2.518 174.730 177.300 -0.087 0.000 1.218 59 P CA -1.078 61.952 63.100 -0.118 0.000 0.780 59 P CB 0.583 32.245 31.700 -0.063 0.000 0.901 60 P HA 0.125 nan 4.420 nan 0.000 0.279 60 P C 0.254 177.557 177.300 0.005 0.000 1.282 60 P CA -0.075 63.009 63.100 -0.028 0.000 0.788 60 P CB 0.834 32.541 31.700 0.013 0.000 1.139 61 D N -1.639 118.754 120.400 -0.011 0.000 2.183 61 D HA -0.008 4.632 4.640 -0.000 0.000 0.203 61 D C 0.728 177.026 176.300 -0.004 0.000 0.969 61 D CA 1.617 55.603 54.000 -0.024 0.000 0.842 61 D CB 0.183 40.938 40.800 -0.075 0.000 0.957 61 D HN 0.348 nan 8.370 nan 0.000 0.484 62 T N -0.991 113.573 114.554 0.017 0.000 2.885 62 T HA 0.470 4.820 4.350 -0.000 0.000 0.322 62 T C -1.974 172.868 174.700 0.236 0.000 1.387 62 T CA -0.897 61.239 62.100 0.061 0.000 1.041 62 T CB 0.873 69.795 68.868 0.090 0.000 1.287 62 T HN -0.021 nan 8.240 nan 0.000 0.491 63 F N 1.216 121.271 119.950 0.175 0.000 2.591 63 F HA 0.642 5.168 4.527 -0.000 0.000 0.309 63 F C -0.258 175.444 175.800 -0.163 0.000 1.098 63 F CA -1.271 56.797 58.000 0.113 0.000 0.937 63 F CB 1.556 40.502 39.000 -0.090 0.000 1.250 63 F HN 0.607 nan 8.300 nan 0.000 0.447 64 Q N 2.464 122.095 119.800 -0.280 0.000 2.263 64 Q HA 0.409 4.749 4.340 -0.000 0.000 0.289 64 Q C -1.490 174.303 176.000 -0.344 0.000 1.061 64 Q CA 0.090 55.348 55.803 -0.908 0.000 0.927 64 Q CB 0.943 28.936 28.738 -1.242 0.000 1.154 64 Q HN 0.861 nan 8.270 nan 0.000 0.378 65 V N 4.783 124.457 119.914 -0.401 0.000 2.891 65 V HA 0.263 4.383 4.120 -0.000 0.000 0.304 65 V C -1.598 174.442 176.094 -0.089 0.000 1.171 65 V CA -0.680 61.578 62.300 -0.069 0.000 0.943 65 V CB 2.153 34.061 31.823 0.141 0.000 1.037 65 V HN 1.014 nan 8.190 nan 0.000 0.427 66 H N 4.146 123.302 119.070 0.143 0.000 2.722 66 H HA 0.617 5.173 4.556 -0.000 0.000 0.328 66 H C 0.753 176.139 175.328 0.098 0.000 1.067 66 H CA 0.418 56.539 56.048 0.121 0.000 1.447 66 H CB 1.392 31.257 29.762 0.171 0.000 1.469 66 H HN 1.000 nan 8.280 nan 0.000 0.544 67 A N 3.282 126.227 122.820 0.209 0.000 2.498 67 A HA 0.461 4.781 4.320 -0.000 0.000 0.239 67 A C 1.146 178.809 177.584 0.133 0.000 1.068 67 A CA 0.697 52.818 52.037 0.139 0.000 0.766 67 A CB -0.472 18.586 19.000 0.098 0.000 1.003 67 A HN 1.050 nan 8.150 nan 0.000 0.497 68 G N 0.813 109.674 108.800 0.102 0.000 2.384 68 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.200 68 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.200 68 G C 0.617 175.531 174.900 0.024 0.000 1.205 68 G CA 0.001 45.139 45.100 0.062 0.000 1.116 68 G HN 0.632 nan 8.290 nan 0.000 0.547 69 M N 0.671 120.260 119.600 -0.019 0.000 2.279 69 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 69 M C 2.125 178.393 176.300 -0.053 0.000 1.062 69 M CA 2.325 57.587 55.300 -0.064 0.000 1.099 69 M CB -1.324 31.222 32.600 -0.090 0.000 1.394 69 M HN 0.774 nan 8.290 nan 0.000 0.426 70 E N 0.655 120.860 120.200 0.008 0.000 2.031 70 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 70 E C 2.034 178.676 176.600 0.070 0.000 0.994 70 E CA 1.321 57.749 56.400 0.047 0.000 0.800 70 E CB -0.140 29.655 29.700 0.160 0.000 0.752 70 E HN 0.308 nan 8.360 nan 0.000 0.447 71 L N 0.902 122.211 121.223 0.143 0.000 1.989 71 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 71 L C 2.191 179.096 176.870 0.059 0.000 1.071 71 L CA 1.711 56.677 54.840 0.210 0.000 0.749 71 L CB -0.517 41.651 42.059 0.182 0.000 0.890 71 L HN 0.284 nan 8.230 nan 0.000 0.431 72 I N 0.027 120.550 120.570 -0.077 0.000 2.202 72 I HA -0.119 4.050 4.170 -0.000 0.000 0.242 72 I C 2.575 178.477 176.117 -0.359 0.000 1.091 72 I CA 1.491 62.615 61.300 -0.293 0.000 1.368 72 I CB -2.339 35.431 38.000 -0.383 0.000 1.058 72 I HN 0.428 nan 8.210 nan 0.000 0.410 73 G N -0.429 108.206 108.800 -0.274 0.000 2.484 73 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 73 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 73 G C 1.608 176.331 174.900 -0.295 0.000 1.130 73 G CA 1.121 46.062 45.100 -0.266 0.000 0.784 73 G HN 0.360 nan 8.290 nan 0.000 0.543 74 T N -0.821 113.506 114.554 -0.377 0.000 3.053 74 T HA 0.031 4.381 4.350 -0.000 0.000 0.236 74 T C 1.926 176.206 174.700 -0.701 0.000 0.996 74 T CA 0.441 62.140 62.100 -0.667 0.000 1.185 74 T CB -0.128 68.149 68.868 -0.986 0.000 0.892 74 T HN 0.476 nan 8.240 nan 0.000 0.432 75 W N 0.814 122.075 121.300 -0.065 0.000 2.525 75 W HA 0.180 4.840 4.660 -0.000 0.000 0.288 75 W C 2.319 178.763 176.519 -0.126 0.000 1.200 75 W CA -0.162 57.163 57.345 -0.033 0.000 1.349 75 W CB -0.486 29.040 29.460 0.109 0.000 1.102 75 W HN -0.047 nan 8.180 nan 0.000 0.558 76 V N 0.028 119.900 119.914 -0.069 0.000 2.323 76 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 76 V C 1.899 177.811 176.094 -0.303 0.000 1.041 76 V CA 1.356 63.415 62.300 -0.401 0.000 1.025 76 V CB -1.106 30.243 31.823 -0.790 0.000 0.656 76 V HN -0.006 nan 8.190 nan 0.000 0.451 77 V N 0.591 120.351 119.914 -0.256 0.000 2.594 77 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 77 V C 2.447 178.490 176.094 -0.086 0.000 1.069 77 V CA 1.824 64.040 62.300 -0.139 0.000 1.082 77 V CB -0.944 30.776 31.823 -0.171 0.000 0.680 77 V HN 0.556 nan 8.190 nan 0.000 0.469 78 A N -0.176 122.589 122.820 -0.091 0.000 2.238 78 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 78 A C 1.225 178.819 177.584 0.017 0.000 1.177 78 A CA 0.749 52.763 52.037 -0.039 0.000 0.804 78 A CB -0.721 18.250 19.000 -0.049 0.000 0.823 78 A HN 0.673 nan 8.150 nan 0.000 0.482 79 N N -1.318 117.382 118.700 -0.001 0.000 2.754 79 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 79 N C 0.502 176.066 175.510 0.092 0.000 1.093 79 N CA 0.969 54.037 53.050 0.031 0.000 0.699 79 N CB -0.705 37.808 38.487 0.043 0.000 1.016 79 N HN 0.461 nan 8.380 nan 0.000 0.552 80 R N -0.911 119.671 120.500 0.138 0.000 2.334 80 R HA 0.257 4.597 4.340 -0.000 0.000 0.212 80 R C 0.227 176.646 176.300 0.198 0.000 0.897 80 R CA 0.390 56.606 56.100 0.193 0.000 1.056 80 R CB 0.212 30.704 30.300 0.321 0.000 1.046 80 R HN 0.297 nan 8.270 nan 0.000 0.513 81 M N 0.669 120.397 119.600 0.214 0.000 2.508 81 M HA 0.348 4.827 4.480 -0.000 0.000 0.327 81 M C 0.044 176.589 176.300 0.409 0.000 1.160 81 M CA -0.765 54.705 55.300 0.284 0.000 0.980 81 M CB 1.764 34.567 32.600 0.338 0.000 1.693 81 M HN -0.144 nan 8.290 nan 0.000 0.452 82 E N 1.084 121.482 120.200 0.330 0.000 2.331 82 E HA 0.115 4.464 4.350 -0.000 0.000 0.272 82 E C -0.864 175.883 176.600 0.244 0.000 1.036 82 E CA -0.445 56.125 56.400 0.284 0.000 0.864 82 E CB 1.050 30.844 29.700 0.157 0.000 1.035 82 E HN 0.398 nan 8.360 nan 0.000 0.408 83 D N 2.526 122.925 120.400 -0.002 0.000 2.383 83 D HA 0.017 4.656 4.640 -0.000 0.000 0.252 83 D C 0.143 176.307 176.300 -0.226 0.000 1.166 83 D CA 0.100 53.789 54.000 -0.520 0.000 0.879 83 D CB 0.667 41.150 40.800 -0.528 0.000 1.164 83 D HN 0.349 nan 8.370 nan 0.000 0.462 84 L N 2.852 123.942 121.223 -0.223 0.000 2.700 84 L HA 0.101 4.441 4.340 -0.000 0.000 0.234 84 L C 2.021 178.950 176.870 0.099 0.000 1.156 84 L CA -0.291 54.583 54.840 0.057 0.000 0.946 84 L CB -0.043 42.194 42.059 0.297 0.000 1.216 84 L HN 0.277 nan 8.230 nan 0.000 0.493 85 S N 1.335 116.965 115.700 -0.117 0.000 2.365 85 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 85 S C 2.314 176.942 174.600 0.048 0.000 1.039 85 S CA 1.864 60.017 58.200 -0.080 0.000 1.033 85 S CB -0.118 62.993 63.200 -0.148 0.000 0.887 85 S HN 0.592 nan 8.310 nan 0.000 0.447 86 A N 1.140 123.968 122.820 0.014 0.000 1.902 86 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 86 A C 2.137 179.724 177.584 0.005 0.000 1.181 86 A CA 1.549 53.590 52.037 0.007 0.000 0.623 86 A CB -0.773 18.221 19.000 -0.010 0.000 0.818 86 A HN 0.414 nan 8.150 nan 0.000 0.443 87 L N -1.493 119.751 121.223 0.035 0.000 2.012 87 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 87 L C 2.196 178.940 176.870 -0.211 0.000 1.073 87 L CA 1.952 56.754 54.840 -0.065 0.000 0.748 87 L CB -0.831 41.251 42.059 0.039 0.000 0.891 87 L HN 0.345 nan 8.230 nan 0.000 0.431 88 F N 0.122 120.020 119.950 -0.087 0.000 2.095 88 F HA -0.223 4.303 4.527 -0.000 0.000 0.298 88 F C 2.663 178.387 175.800 -0.127 0.000 1.104 88 F CA 1.855 59.873 58.000 0.031 0.000 1.232 88 F CB -0.476 38.674 39.000 0.249 0.000 0.987 88 F HN 0.058 nan 8.300 nan 0.000 0.475 89 R N -0.322 120.230 120.500 0.086 0.000 2.075 89 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 89 R C 2.128 178.361 176.300 -0.112 0.000 1.126 89 R CA 1.354 57.457 56.100 0.004 0.000 0.963 89 R CB -0.520 29.791 30.300 0.020 0.000 0.858 89 R HN 0.375 nan 8.270 nan 0.000 0.435 90 Q N 0.233 119.934 119.800 -0.165 0.000 2.181 90 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 90 Q C 1.307 177.119 176.000 -0.312 0.000 0.980 90 Q CA 1.078 56.760 55.803 -0.203 0.000 0.862 90 Q CB 0.174 28.799 28.738 -0.188 0.000 0.905 90 Q HN 0.257 nan 8.270 nan 0.000 0.429 91 E N -0.991 118.868 120.200 -0.567 0.000 2.479 91 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 91 E C 0.822 177.085 176.600 -0.562 0.000 1.049 91 E CA 0.585 56.505 56.400 -0.800 0.000 0.870 91 E CB 0.804 29.389 29.700 -1.860 0.000 0.944 91 E HN 0.457 nan 8.360 nan 0.000 0.492 92 G N 1.247 109.859 108.800 -0.312 0.000 2.176 92 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.252 92 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.252 92 G C 0.475 175.393 174.900 0.031 0.000 1.024 92 G CA 0.362 45.400 45.100 -0.105 0.000 0.755 92 G HN 0.220 nan 8.290 nan 0.000 0.507 93 W N -0.109 121.154 121.300 -0.063 0.000 2.678 93 W HA 0.307 4.967 4.660 -0.000 0.000 0.256 93 W C 2.291 178.888 176.519 0.131 0.000 1.280 93 W CA 0.608 57.888 57.345 -0.108 0.000 1.345 93 W CB -0.679 28.682 29.460 -0.165 0.000 1.118 93 W HN 0.396 nan 8.180 nan 0.000 0.629 94 L N 0.012 121.473 121.223 0.397 0.000 2.201 94 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 94 L C 1.953 178.933 176.870 0.183 0.000 1.105 94 L CA 1.179 56.205 54.840 0.311 0.000 0.775 94 L CB -0.573 41.617 42.059 0.217 0.000 0.913 94 L HN -0.091 nan 8.230 nan 0.000 0.440 95 Q N -0.684 119.184 119.800 0.113 0.000 2.402 95 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 95 Q C 2.099 178.099 176.000 0.000 0.000 0.919 95 Q CA 0.935 56.769 55.803 0.052 0.000 0.923 95 Q CB 0.119 28.872 28.738 0.026 0.000 1.048 95 Q HN 0.403 nan 8.270 nan 0.000 0.515 96 A N -0.742 122.032 122.820 -0.077 0.000 2.095 96 A HA 0.210 4.530 4.320 -0.000 0.000 0.212 96 A C -0.075 177.266 177.584 -0.407 0.000 1.162 96 A CA 0.320 52.179 52.037 -0.296 0.000 0.753 96 A CB 0.250 18.968 19.000 -0.470 0.000 0.840 96 A HN 0.182 nan 8.150 nan 0.000 0.468 97 F N -0.125 119.898 119.950 0.121 0.000 2.492 97 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 97 F C -2.397 173.473 175.800 0.117 0.000 1.079 97 F CA -3.371 54.699 58.000 0.116 0.000 0.967 97 F CB 0.756 39.840 39.000 0.140 0.000 1.169 97 F HN -0.162 nan 8.300 nan 0.000 0.472 98 P HA 0.036 nan 4.420 nan 0.000 0.266 98 P C 0.494 177.893 177.300 0.166 0.000 1.195 98 P CA -0.245 62.957 63.100 0.170 0.000 0.768 98 P CB 0.594 32.365 31.700 0.119 0.000 0.838 99 K N 2.011 122.470 120.400 0.099 0.000 2.113 99 K HA -0.151 4.168 4.320 -0.000 0.000 0.208 99 K C 1.868 178.519 176.600 0.086 0.000 1.047 99 K CA 2.108 58.449 56.287 0.091 0.000 0.928 99 K CB -1.424 31.107 32.500 0.053 0.000 0.716 99 K HN 0.505 nan 8.250 nan 0.000 0.446 100 G N 1.719 110.558 108.800 0.065 0.000 2.422 100 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 100 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 100 G C 1.456 176.425 174.900 0.114 0.000 1.140 100 G CA 0.536 45.678 45.100 0.069 0.000 0.775 100 G HN 0.257 nan 8.290 nan 0.000 0.545 101 L N 0.657 121.972 121.223 0.153 0.000 2.044 101 L HA 0.209 4.549 4.340 -0.000 0.000 0.205 101 L C 2.637 179.571 176.870 0.108 0.000 1.075 101 L CA 1.179 56.114 54.840 0.158 0.000 0.747 101 L CB -0.468 41.711 42.059 0.199 0.000 0.903 101 L HN 0.219 nan 8.230 nan 0.000 0.435 102 I N -0.001 120.647 120.570 0.131 0.000 2.194 102 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 102 I C 2.006 178.162 176.117 0.065 0.000 1.093 102 I CA 1.488 62.847 61.300 0.097 0.000 1.355 102 I CB -0.546 37.538 38.000 0.140 0.000 1.046 102 I HN 0.316 nan 8.210 nan 0.000 0.413 103 D N 0.436 120.885 120.400 0.082 0.000 2.149 103 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 103 D C 2.070 178.429 176.300 0.099 0.000 0.990 103 D CA 1.131 55.181 54.000 0.084 0.000 0.839 103 D CB -0.265 40.583 40.800 0.080 0.000 0.948 103 D HN 0.160 nan 8.370 nan 0.000 0.460 104 L N 0.997 122.279 121.223 0.098 0.000 2.131 104 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 104 L C 2.015 178.951 176.870 0.110 0.000 1.092 104 L CA 1.214 56.113 54.840 0.100 0.000 0.759 104 L CB -0.431 41.690 42.059 0.103 0.000 0.903 104 L HN 0.156 nan 8.230 nan 0.000 0.435 105 I N -4.853 115.779 120.570 0.104 0.000 3.928 105 I HA 0.233 4.403 4.170 -0.000 0.000 0.335 105 I C 0.279 176.523 176.117 0.210 0.000 1.325 105 I CA -0.195 61.186 61.300 0.136 0.000 1.107 105 I CB -0.103 37.938 38.000 0.069 0.000 1.014 105 I HN -0.080 nan 8.210 nan 0.000 0.400 106 S N 0.734 116.556 115.700 0.203 0.000 2.501 106 S HA 0.644 5.114 4.470 -0.000 0.000 0.301 106 S C -1.304 173.559 174.600 0.438 0.000 1.096 106 S CA -0.348 58.001 58.200 0.247 0.000 1.063 106 S CB 1.689 64.946 63.200 0.095 0.000 1.042 106 S HN 0.366 nan 8.310 nan 0.000 0.494 107 Y N 1.727 122.275 120.300 0.414 0.000 2.424 107 Y HA 0.270 4.819 4.550 -0.000 0.000 0.323 107 Y C -0.592 175.534 175.900 0.377 0.000 1.174 107 Y CA -0.995 57.300 58.100 0.325 0.000 1.060 107 Y CB 0.740 39.307 38.460 0.178 0.000 1.314 107 Y HN 0.635 nan 8.280 nan 0.000 0.439 108 K N 4.395 124.624 120.400 -0.284 0.000 3.156 108 K HA -0.225 4.094 4.320 -0.000 0.000 0.266 108 K C 0.938 177.541 176.600 0.005 0.000 0.966 108 K CA 1.446 57.582 56.287 -0.252 0.000 0.719 108 K CB -1.648 30.579 32.500 -0.455 0.000 1.333 108 K HN 1.660 nan 8.250 nan 0.000 0.468 109 G N -1.945 106.874 108.800 0.032 0.000 2.253 109 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 109 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 109 G C 0.515 175.394 174.900 -0.035 0.000 0.998 109 G CA 0.630 45.736 45.100 0.010 0.000 0.621 109 G HN 0.869 nan 8.290 nan 0.000 0.524 110 G N -0.530 108.276 108.800 0.009 0.000 2.477 110 G HA2 0.659 4.619 3.960 -0.000 0.000 0.304 110 G HA3 0.659 4.619 3.960 -0.000 0.000 0.304 110 G C -0.379 174.141 174.900 -0.633 0.000 1.175 110 G CA -0.690 44.131 45.100 -0.465 0.000 0.907 110 G HN 0.694 nan 8.290 nan 0.000 0.509 111 I N -0.523 119.461 120.570 -0.977 0.000 2.466 111 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 111 I C -0.649 175.019 176.117 -0.748 0.000 1.026 111 I CA -0.518 60.342 61.300 -0.735 0.000 1.078 111 I CB 2.343 39.855 38.000 -0.813 0.000 1.249 111 I HN 0.715 nan 8.210 nan 0.000 0.429 112 W N 3.800 125.087 121.300 -0.021 0.000 2.871 112 W HA 0.212 4.872 4.660 -0.000 0.000 0.340 112 W C 0.759 177.321 176.519 0.073 0.000 1.058 112 W CA -0.156 57.224 57.345 0.058 0.000 1.633 112 W CB 0.695 30.204 29.460 0.083 0.000 1.067 112 W HN 0.540 nan 8.180 nan 0.000 0.554 113 S N -1.097 114.751 115.700 0.246 0.000 2.611 113 S HA 0.667 5.137 4.470 -0.000 0.000 0.268 113 S C -1.321 173.434 174.600 0.259 0.000 1.156 113 S CA -0.947 57.373 58.200 0.200 0.000 0.817 113 S CB 1.811 65.070 63.200 0.098 0.000 1.122 113 S HN -0.235 nan 8.310 nan 0.000 0.466 114 V N 2.338 122.342 119.914 0.150 0.000 2.357 114 V HA 0.536 4.656 4.120 -0.000 0.000 0.284 114 V C -2.606 173.388 176.094 -0.167 0.000 1.018 114 V CA -1.915 60.366 62.300 -0.032 0.000 0.841 114 V CB 1.123 32.851 31.823 -0.157 0.000 0.991 114 V HN 0.792 nan 8.190 nan 0.000 0.437 115 P HA 0.176 nan 4.420 nan 0.000 0.276 115 P C 0.411 177.552 177.300 -0.266 0.000 1.230 115 P CA 0.174 63.084 63.100 -0.316 0.000 0.776 115 P CB 1.728 33.154 31.700 -0.455 0.000 0.888 116 V N 1.902 121.767 119.914 -0.082 0.000 3.565 116 V HA 0.128 4.248 4.120 -0.000 0.000 0.260 116 V C 0.173 176.244 176.094 -0.038 0.000 1.231 116 V CA 1.062 63.349 62.300 -0.023 0.000 1.100 116 V CB -0.440 31.462 31.823 0.131 0.000 0.807 116 V HN 0.793 nan 8.190 nan 0.000 0.454 117 N N -0.706 117.955 118.700 -0.066 0.000 3.106 117 N HA 0.343 5.083 4.740 -0.000 0.000 0.253 117 N C -1.630 173.776 175.510 -0.173 0.000 1.506 117 N CA -0.641 52.336 53.050 -0.123 0.000 0.876 117 N CB 1.146 39.536 38.487 -0.162 0.000 1.452 117 N HN -0.140 nan 8.380 nan 0.000 0.542 118 I N 0.659 121.065 120.570 -0.273 0.000 2.478 118 I HA 0.318 4.487 4.170 -0.000 0.000 0.287 118 I C -0.689 175.322 176.117 -0.176 0.000 1.042 118 I CA -0.234 60.874 61.300 -0.319 0.000 1.067 118 I CB 1.181 38.685 38.000 -0.826 0.000 1.233 118 I HN 0.581 nan 8.210 nan 0.000 0.431 119 H N 4.783 123.894 119.070 0.070 0.000 2.567 119 H HA 0.503 5.058 4.556 -0.000 0.000 0.345 119 H C -0.478 174.931 175.328 0.136 0.000 1.169 119 H CA -0.583 55.555 56.048 0.150 0.000 1.227 119 H CB 2.678 32.622 29.762 0.304 0.000 1.607 119 H HN 0.439 nan 8.280 nan 0.000 0.534 120 R N 0.655 121.236 120.500 0.135 0.000 2.445 120 R HA 0.209 4.549 4.340 -0.000 0.000 0.308 120 R C 0.649 176.853 176.300 -0.161 0.000 0.961 120 R CA -0.243 55.728 56.100 -0.215 0.000 0.862 120 R CB 1.237 31.125 30.300 -0.687 0.000 1.144 120 R HN 0.581 nan 8.270 nan 0.000 0.447 121 S N 2.638 118.275 115.700 -0.106 0.000 2.388 121 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 121 S C 0.675 175.259 174.600 -0.026 0.000 1.034 121 S CA 0.746 58.927 58.200 -0.032 0.000 0.963 121 S CB 0.003 63.161 63.200 -0.070 0.000 0.827 121 S HN 0.793 nan 8.310 nan 0.000 0.481 122 N N 2.320 120.930 118.700 -0.149 0.000 3.245 122 N HA 0.159 4.899 4.740 -0.000 0.000 0.296 122 N C -0.970 174.428 175.510 -0.185 0.000 1.254 122 N CA -0.102 52.862 53.050 -0.143 0.000 1.190 122 N CB 0.281 38.659 38.487 -0.181 0.000 1.460 122 N HN 0.138 nan 8.380 nan 0.000 0.538 123 V N 1.113 120.912 119.914 -0.191 0.000 2.604 123 V HA 0.411 4.531 4.120 -0.000 0.000 0.305 123 V C 0.044 175.853 176.094 -0.476 0.000 1.043 123 V CA -0.876 61.175 62.300 -0.414 0.000 0.888 123 V CB 1.970 33.394 31.823 -0.664 0.000 0.995 123 V HN 0.512 nan 8.190 nan 0.000 0.429 124 M N 4.727 124.061 119.600 -0.444 0.000 2.180 124 M HA 0.522 5.001 4.480 -0.000 0.000 0.350 124 M C -1.764 174.397 176.300 -0.231 0.000 1.125 124 M CA -0.200 54.979 55.300 -0.202 0.000 1.031 124 M CB 1.093 33.674 32.600 -0.032 0.000 1.623 124 M HN 0.707 nan 8.290 nan 0.000 0.451 125 W N 5.563 127.069 121.300 0.344 0.000 2.551 125 W HA 0.629 5.288 4.660 -0.000 0.000 0.330 125 W C -1.042 175.755 176.519 0.463 0.000 1.063 125 W CA -0.241 57.284 57.345 0.301 0.000 1.222 125 W CB 0.847 30.400 29.460 0.154 0.000 1.349 125 W HN 0.612 nan 8.180 nan 0.000 0.536 126 Y N -0.949 119.677 120.300 0.543 0.000 2.677 126 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 126 Y C -1.694 174.399 175.900 0.321 0.000 1.196 126 Y CA -2.158 56.169 58.100 0.378 0.000 1.059 126 Y CB 0.713 39.403 38.460 0.383 0.000 1.315 126 Y HN 0.247 nan 8.280 nan 0.000 0.455 127 L N 2.718 124.168 121.223 0.377 0.000 2.265 127 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 127 L C -2.023 175.005 176.870 0.262 0.000 1.033 127 L CA -1.927 53.051 54.840 0.231 0.000 0.814 127 L CB 1.503 43.636 42.059 0.124 0.000 1.203 127 L HN 0.474 nan 8.230 nan 0.000 0.423 128 P HA -0.210 nan 4.420 nan 0.000 0.216 128 P C 1.469 178.803 177.300 0.057 0.000 1.153 128 P CA 1.461 64.673 63.100 0.187 0.000 0.858 128 P CB 0.356 32.107 31.700 0.085 0.000 0.789 129 A N -0.417 122.401 122.820 -0.004 0.000 1.933 129 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 129 A C 2.146 179.614 177.584 -0.193 0.000 1.175 129 A CA 1.613 53.602 52.037 -0.079 0.000 0.628 129 A CB -0.863 18.091 19.000 -0.077 0.000 0.814 129 A HN 0.050 nan 8.150 nan 0.000 0.444 130 K N -0.201 120.043 120.400 -0.259 0.000 2.031 130 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 130 K C 1.959 178.210 176.600 -0.582 0.000 1.049 130 K CA 0.950 56.836 56.287 -0.668 0.000 0.939 130 K CB -0.635 31.430 32.500 -0.726 0.000 0.717 130 K HN 0.540 nan 8.250 nan 0.000 0.438 131 L N 0.895 122.059 121.223 -0.098 0.000 2.046 131 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 131 L C 2.415 179.321 176.870 0.060 0.000 1.077 131 L CA 1.441 56.356 54.840 0.126 0.000 0.747 131 L CB -0.449 41.682 42.059 0.120 0.000 0.896 131 L HN 0.176 nan 8.230 nan 0.000 0.432 132 K N 0.153 120.544 120.400 -0.015 0.000 2.057 132 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 132 K C 2.089 178.660 176.600 -0.048 0.000 1.049 132 K CA 1.283 57.558 56.287 -0.019 0.000 0.931 132 K CB -0.458 32.027 32.500 -0.025 0.000 0.714 132 K HN 0.371 nan 8.250 nan 0.000 0.440 133 G N -0.103 108.603 108.800 -0.156 0.000 2.470 133 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 133 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 133 G C 0.683 175.516 174.900 -0.111 0.000 1.121 133 G CA 0.305 45.286 45.100 -0.198 0.000 0.766 133 G HN 0.288 nan 8.290 nan 0.000 0.553 134 W N -0.242 121.048 121.300 -0.017 0.000 3.177 134 W HA 0.345 5.005 4.660 -0.000 0.000 0.309 134 W C 1.551 178.058 176.519 -0.019 0.000 1.224 134 W CA -0.117 57.214 57.345 -0.023 0.000 1.718 134 W CB -0.304 29.131 29.460 -0.041 0.000 1.078 134 W HN 0.339 nan 8.180 nan 0.000 0.618 135 G N 1.631 110.535 108.800 0.174 0.000 2.246 135 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.273 135 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.273 135 G C -0.219 174.739 174.900 0.097 0.000 1.055 135 G CA 0.394 45.556 45.100 0.104 0.000 0.851 135 G HN 0.297 nan 8.290 nan 0.000 0.500 136 V N -3.721 116.266 119.914 0.123 0.000 3.001 136 V HA 0.878 4.998 4.120 -0.000 0.000 0.314 136 V C -0.069 176.064 176.094 0.065 0.000 1.099 136 V CA -1.869 60.486 62.300 0.093 0.000 0.989 136 V CB 2.092 33.987 31.823 0.120 0.000 1.040 136 V HN 0.159 nan 8.190 nan 0.000 0.434 137 N N 1.324 120.040 118.700 0.027 0.000 2.472 137 N HA 0.577 5.317 4.740 -0.000 0.000 0.289 137 N C -2.897 172.580 175.510 -0.054 0.000 1.156 137 N CA -1.703 51.333 53.050 -0.024 0.000 0.940 137 N CB 0.996 39.460 38.487 -0.039 0.000 1.200 137 N HN 0.541 nan 8.380 nan 0.000 0.511 138 P HA 0.129 nan 4.420 nan 0.000 0.261 138 P C -2.321 174.844 177.300 -0.226 0.000 1.203 138 P CA -0.565 62.354 63.100 -0.301 0.000 0.767 138 P CB -0.384 31.021 31.700 -0.493 0.000 0.785 139 P HA 0.161 nan 4.420 nan 0.000 0.271 139 P C 0.350 177.495 177.300 -0.258 0.000 1.220 139 P CA 0.035 62.994 63.100 -0.236 0.000 0.768 139 P CB 1.156 32.712 31.700 -0.239 0.000 0.848 140 R N 0.707 121.086 120.500 -0.202 0.000 2.290 140 R HA 0.123 4.462 4.340 -0.000 0.000 0.197 140 R C 0.845 176.995 176.300 -0.250 0.000 0.913 140 R CA 0.601 56.578 56.100 -0.205 0.000 1.040 140 R CB 0.213 30.434 30.300 -0.132 0.000 0.992 140 R HN 0.634 nan 8.270 nan 0.000 0.500 141 T N -5.166 109.239 114.554 -0.248 0.000 2.864 141 T HA 0.194 4.544 4.350 -0.000 0.000 0.299 141 T C 0.143 174.700 174.700 -0.239 0.000 1.166 141 T CA -0.938 61.015 62.100 -0.246 0.000 1.007 141 T CB 0.978 69.794 68.868 -0.087 0.000 1.219 141 T HN 0.161 nan 8.240 nan 0.000 0.506 142 W N 0.389 121.665 121.300 -0.040 0.000 2.402 142 W HA 0.033 4.692 4.660 -0.000 0.000 0.286 142 W C 1.846 178.410 176.519 0.075 0.000 1.221 142 W CA 0.602 57.938 57.345 -0.014 0.000 1.257 142 W CB -0.099 29.315 29.460 -0.077 0.000 1.120 142 W HN 0.737 nan 8.180 nan 0.000 0.551 143 D N 0.420 120.962 120.400 0.236 0.000 2.104 143 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 143 D C 1.808 178.181 176.300 0.122 0.000 0.994 143 D CA 1.489 55.584 54.000 0.159 0.000 0.830 143 D CB -0.407 40.450 40.800 0.095 0.000 0.959 143 D HN 0.195 nan 8.370 nan 0.000 0.452 144 K N -0.221 120.220 120.400 0.069 0.000 2.097 144 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 144 K C 2.124 178.742 176.600 0.029 0.000 1.049 144 K CA 0.492 56.792 56.287 0.021 0.000 0.933 144 K CB -0.272 32.208 32.500 -0.033 0.000 0.717 144 K HN 0.121 nan 8.250 nan 0.000 0.442 145 F N 1.905 121.798 119.950 -0.096 0.000 2.095 145 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 145 F C 1.789 177.608 175.800 0.031 0.000 1.104 145 F CA 1.373 59.308 58.000 -0.107 0.000 1.232 145 F CB -0.151 38.791 39.000 -0.096 0.000 0.987 145 F HN -0.120 nan 8.300 nan 0.000 0.475 146 L N 0.010 121.418 121.223 0.308 0.000 2.046 146 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 146 L C 2.841 179.723 176.870 0.020 0.000 1.077 146 L CA 1.112 56.057 54.840 0.176 0.000 0.747 146 L CB -1.231 40.968 42.059 0.234 0.000 0.896 146 L HN 0.282 nan 8.230 nan 0.000 0.432 147 A N -0.368 122.467 122.820 0.025 0.000 1.877 147 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 147 A C 2.374 179.930 177.584 -0.046 0.000 1.186 147 A CA 2.427 54.461 52.037 -0.005 0.000 0.620 147 A CB -0.962 18.042 19.000 0.006 0.000 0.822 147 A HN 0.377 nan 8.150 nan 0.000 0.443 148 T N -0.899 113.608 114.554 -0.079 0.000 2.821 148 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 148 T C 1.886 176.515 174.700 -0.118 0.000 1.046 148 T CA 1.497 63.548 62.100 -0.082 0.000 1.139 148 T CB -0.626 68.203 68.868 -0.064 0.000 0.871 148 T HN 0.573 nan 8.240 nan 0.000 0.454 149 C N 1.126 120.299 119.300 -0.211 0.000 2.429 149 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 149 C C 2.869 177.780 174.990 -0.131 0.000 1.262 149 C CA 0.554 59.449 59.018 -0.206 0.000 1.733 149 C CB -1.066 26.497 27.740 -0.296 0.000 2.010 149 C HN 0.624 nan 8.230 nan 0.000 0.483 150 Q N 0.627 120.374 119.800 -0.089 0.000 2.030 150 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 150 Q C 2.082 178.040 176.000 -0.071 0.000 0.986 150 Q CA 2.503 58.270 55.803 -0.059 0.000 0.843 150 Q CB -0.271 28.449 28.738 -0.030 0.000 0.904 150 Q HN 0.635 nan 8.270 nan 0.000 0.420 151 T N 1.590 116.102 114.554 -0.070 0.000 2.665 151 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 151 T C 1.797 176.427 174.700 -0.116 0.000 1.035 151 T CA 1.614 63.672 62.100 -0.070 0.000 1.151 151 T CB -0.283 68.555 68.868 -0.050 0.000 0.862 151 T HN 0.266 nan 8.240 nan 0.000 0.438 152 L N 0.151 121.266 121.223 -0.180 0.000 2.093 152 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 152 L C 2.652 179.364 176.870 -0.265 0.000 1.085 152 L CA 1.265 55.913 54.840 -0.319 0.000 0.755 152 L CB -0.428 41.350 42.059 -0.468 0.000 0.904 152 L HN 0.208 nan 8.230 nan 0.000 0.435 153 K N -0.083 120.210 120.400 -0.177 0.000 2.057 153 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 153 K C 2.135 178.679 176.600 -0.094 0.000 1.049 153 K CA 1.376 57.589 56.287 -0.124 0.000 0.931 153 K CB -0.104 32.346 32.500 -0.083 0.000 0.714 153 K HN 0.336 nan 8.250 nan 0.000 0.440 154 Q N 0.471 120.223 119.800 -0.080 0.000 2.291 154 Q HA -0.091 4.249 4.340 -0.000 0.000 0.205 154 Q C 1.156 177.126 176.000 -0.051 0.000 0.970 154 Q CA 1.076 56.847 55.803 -0.053 0.000 0.876 154 Q CB 0.184 28.899 28.738 -0.039 0.000 0.935 154 Q HN 0.190 nan 8.270 nan 0.000 0.455 155 K N -1.036 119.316 120.400 -0.079 0.000 2.444 155 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 155 K C 0.747 177.314 176.600 -0.055 0.000 1.024 155 K CA 0.532 56.785 56.287 -0.058 0.000 1.077 155 K CB 0.712 33.169 32.500 -0.072 0.000 0.833 155 K HN 0.294 nan 8.250 nan 0.000 0.517 156 G N 1.461 110.216 108.800 -0.075 0.000 2.163 156 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.213 156 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.213 156 G C -0.325 174.530 174.900 -0.076 0.000 0.991 156 G CA -0.497 44.573 45.100 -0.051 0.000 0.653 156 G HN 0.183 nan 8.290 nan 0.000 0.518 157 L N 2.048 123.173 121.223 -0.163 0.000 2.356 157 L HA 0.528 4.868 4.340 -0.000 0.000 0.282 157 L C 1.469 178.251 176.870 -0.147 0.000 1.132 157 L CA 0.089 54.806 54.840 -0.203 0.000 0.923 157 L CB -0.026 41.753 42.059 -0.467 0.000 1.278 157 L HN 0.308 nan 8.230 nan 0.000 0.436 158 E N 3.433 123.586 120.200 -0.079 0.000 2.153 158 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 158 E C 0.299 176.874 176.600 -0.042 0.000 0.988 158 E CA 1.065 57.434 56.400 -0.051 0.000 0.811 158 E CB 0.173 29.858 29.700 -0.024 0.000 0.746 158 E HN 0.703 nan 8.360 nan 0.000 0.466 159 A N 1.102 123.897 122.820 -0.041 0.000 2.893 159 A HA 0.320 4.640 4.320 -0.000 0.000 0.333 159 A C -2.203 175.368 177.584 -0.022 0.000 1.152 159 A CA -1.205 50.826 52.037 -0.011 0.000 0.782 159 A CB 0.582 19.593 19.000 0.019 0.000 1.108 159 A HN -0.121 nan 8.150 nan 0.000 0.469 160 P HA -0.077 nan 4.420 nan 0.000 0.220 160 P C 0.366 177.718 177.300 0.086 0.000 1.148 160 P CA 0.726 63.767 63.100 -0.098 0.000 0.803 160 P CB 0.166 31.785 31.700 -0.135 0.000 0.782 161 L N -0.370 120.970 121.223 0.195 0.000 2.272 161 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 161 L C -0.296 176.710 176.870 0.226 0.000 1.032 161 L CA -1.221 53.821 54.840 0.338 0.000 0.810 161 L CB 0.591 42.919 42.059 0.448 0.000 1.205 161 L HN -0.172 nan 8.230 nan 0.000 0.422 162 A N 5.387 128.350 122.820 0.238 0.000 2.331 162 A HA 0.662 4.982 4.320 -0.000 0.000 0.283 162 A C -0.992 176.698 177.584 0.176 0.000 1.142 162 A CA -0.332 51.812 52.037 0.178 0.000 0.812 162 A CB 0.560 19.668 19.000 0.179 0.000 1.074 162 A HN 0.745 nan 8.150 nan 0.000 0.497 163 L N 1.849 123.146 121.223 0.123 0.000 2.466 163 L HA 0.790 5.129 4.340 -0.000 0.000 0.258 163 L C 0.321 177.223 176.870 0.053 0.000 0.973 163 L CA 0.373 55.273 54.840 0.100 0.000 0.826 163 L CB 2.013 44.136 42.059 0.107 0.000 1.372 163 L HN 0.890 nan 8.230 nan 0.000 0.409 164 G N 1.260 110.064 108.800 0.006 0.000 3.135 164 G HA2 0.441 4.401 3.960 -0.000 0.000 0.159 164 G HA3 0.441 4.401 3.960 -0.000 0.000 0.159 164 G C -0.770 174.096 174.900 -0.057 0.000 1.244 164 G CA -0.140 44.941 45.100 -0.032 0.000 0.965 164 G HN 0.796 nan 8.290 nan 0.000 0.599 165 E N -0.003 120.141 120.200 -0.092 0.000 2.455 165 E HA -0.048 4.302 4.350 -0.000 0.000 0.259 165 E C 1.003 177.557 176.600 -0.077 0.000 1.245 165 E CA -0.083 56.285 56.400 -0.055 0.000 1.013 165 E CB 0.483 30.187 29.700 0.007 0.000 0.978 165 E HN 0.416 nan 8.360 nan 0.000 0.479 166 N N 1.285 120.008 118.700 0.038 0.000 2.060 166 N HA -0.228 4.512 4.740 -0.000 0.000 0.195 166 N C 1.678 177.280 175.510 0.153 0.000 1.028 166 N CA 2.345 55.455 53.050 0.101 0.000 0.861 166 N CB -0.418 38.138 38.487 0.115 0.000 1.029 166 N HN 0.868 nan 8.380 nan 0.000 0.428 167 W N 1.413 122.799 121.300 0.142 0.000 2.392 167 W HA -0.094 4.565 4.660 -0.000 0.000 0.279 167 W C 1.714 178.392 176.519 0.266 0.000 1.225 167 W CA 1.657 59.102 57.345 0.166 0.000 1.233 167 W CB -1.342 28.183 29.460 0.109 0.000 1.122 167 W HN 0.122 nan 8.180 nan 0.000 0.561 168 T N -0.590 113.610 114.554 -0.589 0.000 2.995 168 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 168 T C 1.715 176.457 174.700 0.070 0.000 1.091 168 T CA 1.573 63.385 62.100 -0.480 0.000 1.128 168 T CB -0.433 68.072 68.868 -0.605 0.000 0.891 168 T HN 0.341 nan 8.240 nan 0.000 0.492 169 Q N 0.716 120.603 119.800 0.144 0.000 2.083 169 Q HA -0.014 4.326 4.340 -0.000 0.000 0.198 169 Q C 2.699 178.957 176.000 0.429 0.000 0.969 169 Q CA 1.276 57.284 55.803 0.341 0.000 0.838 169 Q CB -0.202 28.734 28.738 0.329 0.000 0.900 169 Q HN 0.653 nan 8.270 nan 0.000 0.436 170 Q N -0.258 119.759 119.800 0.361 0.000 2.124 170 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 170 Q C 1.847 178.132 176.000 0.475 0.000 0.977 170 Q CA 1.551 57.603 55.803 0.414 0.000 0.850 170 Q CB -0.209 28.796 28.738 0.445 0.000 0.901 170 Q HN 0.506 nan 8.270 nan 0.000 0.429 171 H N 0.450 119.756 119.070 0.393 0.000 2.321 171 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 171 H C 1.986 177.501 175.328 0.311 0.000 1.087 171 H CA 1.471 57.762 56.048 0.406 0.000 1.319 171 H CB -0.002 30.047 29.762 0.477 0.000 1.379 171 H HN 0.178 nan 8.280 nan 0.000 0.501 172 L N -0.309 121.202 121.223 0.480 0.000 2.012 172 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 172 L C 2.196 179.233 176.870 0.280 0.000 1.073 172 L CA 2.130 57.205 54.840 0.391 0.000 0.748 172 L CB -1.079 41.237 42.059 0.429 0.000 0.891 172 L HN 0.520 nan 8.230 nan 0.000 0.431 173 W N 1.309 122.636 121.300 0.046 0.000 2.321 173 W HA -0.285 4.375 4.660 -0.000 0.000 0.306 173 W C 2.512 178.899 176.519 -0.220 0.000 1.217 173 W CA 2.578 59.679 57.345 -0.408 0.000 1.257 173 W CB -0.152 28.826 29.460 -0.803 0.000 1.145 173 W HN 0.551 nan 8.180 nan 0.000 0.509 174 E N -1.030 119.240 120.200 0.117 0.000 2.150 174 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 174 E C 2.046 178.373 176.600 -0.454 0.000 0.985 174 E CA 1.592 57.915 56.400 -0.129 0.000 0.814 174 E CB -0.771 28.987 29.700 0.096 0.000 0.752 174 E HN 0.121 nan 8.360 nan 0.000 0.466 175 S N 0.541 116.094 115.700 -0.245 0.000 2.368 175 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 175 S C 2.068 176.600 174.600 -0.114 0.000 1.029 175 S CA 1.109 59.216 58.200 -0.154 0.000 0.988 175 S CB -0.105 63.130 63.200 0.059 0.000 0.838 175 S HN 0.188 nan 8.310 nan 0.000 0.462 176 V N 2.004 121.769 119.914 -0.248 0.000 2.295 176 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 176 V C 2.616 178.407 176.094 -0.505 0.000 1.049 176 V CA 1.759 63.781 62.300 -0.462 0.000 1.024 176 V CB -1.193 30.200 31.823 -0.717 0.000 0.648 176 V HN 0.532 nan 8.190 nan 0.000 0.447 177 A N -0.144 122.197 122.820 -0.798 0.000 1.902 177 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 177 A C 2.169 179.544 177.584 -0.348 0.000 1.181 177 A CA 2.076 53.678 52.037 -0.725 0.000 0.623 177 A CB -0.581 17.765 19.000 -1.090 0.000 0.818 177 A HN 0.463 nan 8.150 nan 0.000 0.443 178 L N -0.246 120.703 121.223 -0.456 0.000 2.046 178 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 178 L C 2.614 179.385 176.870 -0.166 0.000 1.077 178 L CA 2.219 56.833 54.840 -0.377 0.000 0.747 178 L CB -0.729 40.967 42.059 -0.605 0.000 0.896 178 L HN 0.329 nan 8.230 nan 0.000 0.432 179 A N -1.272 121.488 122.820 -0.099 0.000 1.898 179 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 179 A C 2.239 179.832 177.584 0.015 0.000 1.181 179 A CA 1.913 53.963 52.037 0.022 0.000 0.620 179 A CB -0.986 18.168 19.000 0.256 0.000 0.819 179 A HN 0.305 nan 8.150 nan 0.000 0.442 180 V N -0.232 119.657 119.914 -0.041 0.000 2.379 180 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 180 V C 2.428 178.500 176.094 -0.038 0.000 1.044 180 V CA 1.736 64.008 62.300 -0.046 0.000 1.036 180 V CB -0.522 31.233 31.823 -0.114 0.000 0.664 180 V HN 0.541 nan 8.190 nan 0.000 0.453 181 L N -0.475 120.720 121.223 -0.046 0.000 2.307 181 L HA 0.376 4.715 4.340 -0.000 0.000 0.211 181 L C 1.271 178.147 176.870 0.009 0.000 1.099 181 L CA 0.748 55.580 54.840 -0.015 0.000 0.816 181 L CB -0.655 41.411 42.059 0.011 0.000 0.952 181 L HN 0.540 nan 8.230 nan 0.000 0.455 182 G N 0.301 109.105 108.800 0.007 0.000 2.846 182 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.660 182 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.660 182 G C -2.031 172.912 174.900 0.072 0.000 1.464 182 G CA -0.308 44.803 45.100 0.018 0.000 0.891 182 G HN 0.044 nan 8.290 nan 0.000 0.552 183 P HA -0.060 nan 4.420 nan 0.000 0.217 183 P C 1.043 178.449 177.300 0.178 0.000 1.150 183 P CA 1.801 64.986 63.100 0.142 0.000 0.832 183 P CB 0.080 31.835 31.700 0.092 0.000 0.787 184 D N 0.096 120.554 120.400 0.097 0.000 2.097 184 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 184 D C 1.614 177.938 176.300 0.041 0.000 0.984 184 D CA 1.126 55.165 54.000 0.065 0.000 0.826 184 D CB -0.548 40.270 40.800 0.030 0.000 0.973 184 D HN 0.128 nan 8.370 nan 0.000 0.460 185 D N -0.096 120.322 120.400 0.030 0.000 2.224 185 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 185 D C 1.819 178.092 176.300 -0.045 0.000 0.965 185 D CA 0.154 54.134 54.000 -0.034 0.000 0.852 185 D CB -0.278 40.496 40.800 -0.043 0.000 0.947 185 D HN 0.377 nan 8.370 nan 0.000 0.494 186 W N 2.165 123.401 121.300 -0.106 0.000 2.317 186 W HA -0.253 4.407 4.660 -0.000 0.000 0.318 186 W C 1.373 177.880 176.519 -0.020 0.000 1.227 186 W CA 1.147 58.455 57.345 -0.062 0.000 1.269 186 W CB -0.294 29.185 29.460 0.032 0.000 1.155 186 W HN -0.057 nan 8.180 nan 0.000 0.484 187 N N 0.941 119.679 118.700 0.064 0.000 2.205 187 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 187 N C 1.144 176.549 175.510 -0.176 0.000 1.015 187 N CA 1.667 54.715 53.050 -0.004 0.000 0.862 187 N CB -1.090 37.458 38.487 0.101 0.000 0.986 187 N HN 0.253 nan 8.380 nan 0.000 0.429 188 N N 0.790 119.359 118.700 -0.219 0.000 2.381 188 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 188 N C 1.750 176.973 175.510 -0.478 0.000 1.025 188 N CA 0.230 53.121 53.050 -0.266 0.000 0.888 188 N CB -0.175 38.200 38.487 -0.188 0.000 0.965 188 N HN 0.319 nan 8.380 nan 0.000 0.438 189 L N -1.042 119.685 121.223 -0.826 0.000 2.042 189 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 189 L C 1.762 177.919 176.870 -1.189 0.000 1.076 189 L CA 1.366 55.406 54.840 -1.333 0.000 0.749 189 L CB -0.369 40.399 42.059 -2.152 0.000 0.893 189 L HN 0.266 nan 8.230 nan 0.000 0.432 190 W N -0.098 120.945 121.300 -0.429 0.000 2.737 190 W HA -0.034 4.626 4.660 -0.000 0.000 0.262 190 W C 2.095 178.481 176.519 -0.222 0.000 1.282 190 W CA 0.156 57.288 57.345 -0.356 0.000 1.386 190 W CB -0.342 28.875 29.460 -0.405 0.000 1.099 190 W HN 0.307 nan 8.180 nan 0.000 0.621 191 N N 0.147 118.802 118.700 -0.076 0.000 2.336 191 N HA 0.161 4.901 4.740 -0.000 0.000 0.189 191 N C 1.460 176.921 175.510 -0.081 0.000 1.113 191 N CA 0.909 53.929 53.050 -0.051 0.000 0.858 191 N CB -0.118 38.347 38.487 -0.037 0.000 0.970 191 N HN 0.089 nan 8.380 nan 0.000 0.471 192 G N 0.165 108.875 108.800 -0.149 0.000 2.176 192 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.253 192 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.253 192 G C 0.840 175.667 174.900 -0.123 0.000 0.979 192 G CA 0.488 45.513 45.100 -0.125 0.000 0.641 192 G HN 0.456 nan 8.290 nan 0.000 0.530 193 K N -1.120 119.195 120.400 -0.141 0.000 2.296 193 K HA 0.300 4.620 4.320 -0.000 0.000 0.200 193 K C 0.670 177.188 176.600 -0.138 0.000 1.048 193 K CA 0.590 56.809 56.287 -0.113 0.000 0.966 193 K CB 0.320 32.763 32.500 -0.094 0.000 0.754 193 K HN 0.363 nan 8.250 nan 0.000 0.466 194 L N 1.449 122.541 121.223 -0.218 0.000 2.349 194 L HA 0.254 4.593 4.340 -0.000 0.000 0.278 194 L C -1.030 175.662 176.870 -0.296 0.000 0.996 194 L CA -0.491 54.208 54.840 -0.236 0.000 0.825 194 L CB 1.342 43.233 42.059 -0.279 0.000 1.243 194 L HN -0.197 nan 8.230 nan 0.000 0.412 195 K N 3.903 124.202 120.400 -0.170 0.000 2.202 195 K HA 0.184 4.504 4.320 -0.000 0.000 0.264 195 K C 0.440 176.976 176.600 -0.108 0.000 1.010 195 K CA -0.074 56.159 56.287 -0.090 0.000 0.940 195 K CB 0.797 33.305 32.500 0.013 0.000 0.983 195 K HN 0.535 nan 8.250 nan 0.000 0.475 196 F N 0.519 120.474 119.950 0.009 0.000 2.365 196 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 196 F C 2.380 178.267 175.800 0.144 0.000 1.090 196 F CA 1.119 59.185 58.000 0.111 0.000 1.408 196 F CB -0.140 38.977 39.000 0.195 0.000 1.060 196 F HN 0.611 nan 8.300 nan 0.000 0.534 197 T N -3.522 111.177 114.554 0.242 0.000 3.129 197 T HA -0.054 4.296 4.350 -0.000 0.000 0.251 197 T C 0.661 175.425 174.700 0.107 0.000 1.117 197 T CA -0.218 61.980 62.100 0.164 0.000 1.034 197 T CB -0.403 68.535 68.868 0.118 0.000 0.968 197 T HN 0.106 nan 8.240 nan 0.000 0.526 198 D N 2.761 123.203 120.400 0.070 0.000 2.488 198 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 198 D C -1.487 174.850 176.300 0.061 0.000 1.138 198 D CA -1.418 52.604 54.000 0.036 0.000 0.873 198 D CB 1.529 42.319 40.800 -0.016 0.000 1.183 198 D HN 0.016 nan 8.370 nan 0.000 0.458 199 P HA -0.167 nan 4.420 nan 0.000 0.217 199 P C 1.041 178.378 177.300 0.063 0.000 1.148 199 P CA 1.484 64.623 63.100 0.065 0.000 0.828 199 P CB 0.233 31.961 31.700 0.047 0.000 0.783 200 K N -0.625 119.794 120.400 0.033 0.000 2.063 200 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 200 K C 2.112 178.727 176.600 0.025 0.000 1.048 200 K CA 1.653 57.950 56.287 0.017 0.000 0.928 200 K CB -0.599 31.893 32.500 -0.013 0.000 0.713 200 K HN 0.087 nan 8.250 nan 0.000 0.442 201 A N 0.855 123.698 122.820 0.039 0.000 1.970 201 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 201 A C 2.311 180.045 177.584 0.251 0.000 1.170 201 A CA 0.785 52.871 52.037 0.081 0.000 0.645 201 A CB -0.311 18.709 19.000 0.033 0.000 0.816 201 A HN 0.048 nan 8.150 nan 0.000 0.447 202 V N 0.173 120.248 119.914 0.267 0.000 2.407 202 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 202 V C 2.586 178.866 176.094 0.310 0.000 1.055 202 V CA 2.187 64.705 62.300 0.363 0.000 1.049 202 V CB -0.802 31.162 31.823 0.234 0.000 0.662 202 V HN 0.677 nan 8.190 nan 0.000 0.455 203 R N 0.360 120.966 120.500 0.176 0.000 2.127 203 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 203 R C 2.253 178.599 176.300 0.077 0.000 1.134 203 R CA 1.557 57.730 56.100 0.122 0.000 0.975 203 R CB -0.421 29.920 30.300 0.067 0.000 0.865 203 R HN 0.498 nan 8.270 nan 0.000 0.447 204 A N 0.139 122.964 122.820 0.009 0.000 1.908 204 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 204 A C 1.773 179.259 177.584 -0.164 0.000 1.181 204 A CA 1.428 53.346 52.037 -0.198 0.000 0.627 204 A CB -0.971 17.791 19.000 -0.397 0.000 0.818 204 A HN 0.598 nan 8.150 nan 0.000 0.445 205 W N 0.053 121.415 121.300 0.102 0.000 2.388 205 W HA -0.064 4.596 4.660 -0.000 0.000 0.294 205 W C 2.293 178.888 176.519 0.126 0.000 1.212 205 W CA 1.145 58.521 57.345 0.051 0.000 1.271 205 W CB -0.215 29.251 29.460 0.010 0.000 1.126 205 W HN 0.437 nan 8.180 nan 0.000 0.535 206 E N 0.101 120.513 120.200 0.354 0.000 2.038 206 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 206 E C 2.074 178.785 176.600 0.185 0.000 1.000 206 E CA 1.969 58.535 56.400 0.276 0.000 0.803 206 E CB -0.638 29.177 29.700 0.191 0.000 0.750 206 E HN 0.066 nan 8.360 nan 0.000 0.448 207 V N 1.030 120.990 119.914 0.076 0.000 2.343 207 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 207 V C 2.022 178.067 176.094 -0.082 0.000 1.051 207 V CA 1.702 63.981 62.300 -0.035 0.000 1.036 207 V CB -0.541 31.193 31.823 -0.149 0.000 0.654 207 V HN 0.239 nan 8.190 nan 0.000 0.451 208 F N 2.237 122.051 119.950 -0.226 0.000 2.120 208 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 208 F C 2.181 178.025 175.800 0.074 0.000 1.095 208 F CA 1.744 59.622 58.000 -0.202 0.000 1.249 208 F CB -0.908 37.965 39.000 -0.211 0.000 0.995 208 F HN 0.145 nan 8.300 nan 0.000 0.480 209 G N 0.152 109.117 108.800 0.276 0.000 2.440 209 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 209 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 209 G C 1.842 176.800 174.900 0.096 0.000 1.154 209 G CA 0.787 46.107 45.100 0.367 0.000 0.767 209 G HN 0.351 nan 8.290 nan 0.000 0.552 210 R N -0.256 120.287 120.500 0.072 0.000 2.092 210 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 210 R C 2.648 178.970 176.300 0.036 0.000 1.119 210 R CA 1.056 57.188 56.100 0.053 0.000 0.970 210 R CB -0.538 29.804 30.300 0.070 0.000 0.864 210 R HN 0.308 nan 8.270 nan 0.000 0.440 211 V N 1.360 121.242 119.914 -0.053 0.000 2.343 211 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 211 V C 2.180 178.251 176.094 -0.039 0.000 1.051 211 V CA 1.367 63.647 62.300 -0.033 0.000 1.036 211 V CB -0.405 31.182 31.823 -0.394 0.000 0.654 211 V HN 0.195 nan 8.190 nan 0.000 0.451 212 L N 0.107 121.203 121.223 -0.211 0.000 2.131 212 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 212 L C 1.866 178.715 176.870 -0.035 0.000 1.092 212 L CA 1.833 56.565 54.840 -0.180 0.000 0.759 212 L CB -0.796 41.088 42.059 -0.291 0.000 0.903 212 L HN 0.304 nan 8.230 nan 0.000 0.435 213 D N -1.946 118.451 120.400 -0.005 0.000 2.378 213 D HA -0.068 4.572 4.640 -0.000 0.000 0.227 213 D C 1.800 178.123 176.300 0.039 0.000 1.012 213 D CA 0.567 54.577 54.000 0.017 0.000 0.905 213 D CB -0.056 40.755 40.800 0.018 0.000 0.895 213 D HN 0.396 nan 8.370 nan 0.000 0.532 214 C N 0.436 119.782 119.300 0.076 0.000 2.697 214 C HA 0.505 4.965 4.460 -0.000 0.000 0.267 214 C C 1.319 176.370 174.990 0.102 0.000 1.278 214 C CA -0.762 58.314 59.018 0.097 0.000 1.708 214 C CB -0.987 26.862 27.740 0.182 0.000 1.860 214 C HN 0.219 nan 8.230 nan 0.000 0.589 215 A N 2.420 125.292 122.820 0.087 0.000 2.264 215 A HA 0.517 4.837 4.320 -0.000 0.000 0.304 215 A C 0.141 177.760 177.584 0.058 0.000 1.100 215 A CA -0.423 51.667 52.037 0.089 0.000 0.839 215 A CB 0.298 19.347 19.000 0.081 0.000 1.121 215 A HN 0.601 nan 8.150 nan 0.000 0.496 216 N N 1.177 119.914 118.700 0.061 0.000 2.492 216 N HA 0.010 4.750 4.740 -0.000 0.000 0.262 216 N C -0.056 175.475 175.510 0.035 0.000 1.202 216 N CA -0.286 52.790 53.050 0.044 0.000 0.926 216 N CB 0.837 39.352 38.487 0.047 0.000 1.078 216 N HN 0.494 nan 8.380 nan 0.000 0.454 217 K N 0.778 121.192 120.400 0.024 0.000 2.365 217 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 217 K C 0.481 177.092 176.600 0.019 0.000 1.045 217 K CA 0.779 57.077 56.287 0.018 0.000 0.962 217 K CB -0.200 32.306 32.500 0.010 0.000 0.759 217 K HN 0.746 nan 8.250 nan 0.000 0.469 218 D N -0.244 120.169 120.400 0.021 0.000 2.358 218 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 218 D C 1.247 177.560 176.300 0.022 0.000 1.123 218 D CA 0.103 54.114 54.000 0.019 0.000 0.833 218 D CB 0.139 40.949 40.800 0.017 0.000 0.946 218 D HN -0.067 nan 8.370 nan 0.000 0.505 219 A N 1.212 124.049 122.820 0.028 0.000 1.917 219 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 219 A C 2.425 180.022 177.584 0.023 0.000 1.182 219 A CA 2.082 54.137 52.037 0.030 0.000 0.633 219 A CB -0.890 18.135 19.000 0.043 0.000 0.819 219 A HN 0.397 nan 8.150 nan 0.000 0.448 220 A N -0.839 121.996 122.820 0.026 0.000 1.986 220 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 220 A C 2.162 179.760 177.584 0.024 0.000 1.171 220 A CA 1.897 53.950 52.037 0.027 0.000 0.640 220 A CB -1.054 17.963 19.000 0.027 0.000 0.811 220 A HN 0.913 nan 8.150 nan 0.000 0.451 221 G N -1.386 107.425 108.800 0.019 0.000 3.141 221 G HA2 0.429 4.389 3.960 -0.000 0.000 0.218 221 G HA3 0.429 4.389 3.960 -0.000 0.000 0.218 221 G C 0.270 175.178 174.900 0.014 0.000 1.170 221 G CA -0.310 44.800 45.100 0.018 0.000 0.769 221 G HN 0.349 nan 8.290 nan 0.000 0.546 222 L N 1.813 123.041 121.223 0.009 0.000 2.322 222 L HA 0.408 4.748 4.340 -0.000 0.000 0.279 222 L C 0.824 177.692 176.870 -0.004 0.000 1.036 222 L CA -0.808 54.030 54.840 -0.003 0.000 0.807 222 L CB 1.870 43.928 42.059 -0.002 0.000 1.226 222 L HN 0.160 nan 8.230 nan 0.000 0.433 223 S N 1.644 117.330 115.700 -0.023 0.000 2.600 223 S HA 0.056 4.526 4.470 -0.000 0.000 0.265 223 S C 1.186 175.772 174.600 -0.024 0.000 1.325 223 S CA -0.715 57.474 58.200 -0.017 0.000 1.002 223 S CB 0.637 63.755 63.200 -0.136 0.000 0.921 223 S HN 0.874 nan 8.310 nan 0.000 0.554 224 W N 1.100 122.414 121.300 0.023 0.000 2.342 224 W HA -0.199 4.461 4.660 -0.000 0.000 0.297 224 W C 1.178 177.656 176.519 -0.068 0.000 1.213 224 W CA 1.280 58.619 57.345 -0.010 0.000 1.251 224 W CB -1.212 28.369 29.460 0.201 0.000 1.136 224 W HN 0.668 nan 8.180 nan 0.000 0.526 225 Q N 1.113 120.301 119.800 -1.021 0.000 2.084 225 Q HA -0.199 4.140 4.340 -0.000 0.000 0.202 225 Q C 2.446 178.168 176.000 -0.463 0.000 0.978 225 Q CA 2.525 57.609 55.803 -1.197 0.000 0.844 225 Q CB -0.791 27.000 28.738 -1.577 0.000 0.898 225 Q HN 0.466 nan 8.270 nan 0.000 0.426 226 Q N -0.285 119.341 119.800 -0.290 0.000 2.124 226 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 226 Q C 2.073 178.056 176.000 -0.029 0.000 0.977 226 Q CA 1.229 56.965 55.803 -0.111 0.000 0.850 226 Q CB -0.216 28.474 28.738 -0.081 0.000 0.901 226 Q HN 0.451 nan 8.270 nan 0.000 0.429 227 A N 0.218 123.034 122.820 -0.006 0.000 1.898 227 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 227 A C 2.309 179.950 177.584 0.096 0.000 1.181 227 A CA 1.136 53.210 52.037 0.061 0.000 0.620 227 A CB -0.627 18.424 19.000 0.085 0.000 0.819 227 A HN 0.205 nan 8.150 nan 0.000 0.442 228 V N 0.811 120.781 119.914 0.093 0.000 2.332 228 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 228 V C 2.156 178.322 176.094 0.120 0.000 1.055 228 V CA 2.341 64.713 62.300 0.120 0.000 1.038 228 V CB -0.860 31.044 31.823 0.136 0.000 0.651 228 V HN 0.497 nan 8.190 nan 0.000 0.450 229 D N -0.094 120.369 120.400 0.106 0.000 2.158 229 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 229 D C 2.383 178.734 176.300 0.085 0.000 0.995 229 D CA 1.227 55.287 54.000 0.100 0.000 0.846 229 D CB -0.293 40.551 40.800 0.072 0.000 0.941 229 D HN 0.413 nan 8.370 nan 0.000 0.456 230 R N 0.184 120.734 120.500 0.084 0.000 2.105 230 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 230 R C 2.348 178.719 176.300 0.117 0.000 1.135 230 R CA 0.695 56.850 56.100 0.091 0.000 0.967 230 R CB -0.307 30.047 30.300 0.089 0.000 0.861 230 R HN 0.126 nan 8.270 nan 0.000 0.442 231 V N 0.288 120.285 119.914 0.139 0.000 2.323 231 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 231 V C 2.325 178.504 176.094 0.141 0.000 1.041 231 V CA 1.418 63.819 62.300 0.167 0.000 1.025 231 V CB -0.241 31.711 31.823 0.215 0.000 0.656 231 V HN 0.106 nan 8.190 nan 0.000 0.451 232 V N -0.206 119.773 119.914 0.109 0.000 2.332 232 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 232 V C 2.204 178.338 176.094 0.066 0.000 1.055 232 V CA 2.001 64.348 62.300 0.078 0.000 1.038 232 V CB -0.705 31.145 31.823 0.045 0.000 0.651 232 V HN 0.608 nan 8.190 nan 0.000 0.450 233 Q N -0.405 119.438 119.800 0.071 0.000 2.365 233 Q HA 0.258 4.597 4.340 -0.000 0.000 0.203 233 Q C 1.576 177.622 176.000 0.077 0.000 0.929 233 Q CA 0.561 56.401 55.803 0.060 0.000 0.948 233 Q CB 0.401 29.172 28.738 0.055 0.000 1.043 233 Q HN 0.739 nan 8.270 nan 0.000 0.505 234 G N 1.562 110.427 108.800 0.108 0.000 2.153 234 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 234 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 234 G C 0.598 175.634 174.900 0.226 0.000 0.994 234 G CA 0.578 45.779 45.100 0.168 0.000 0.698 234 G HN 0.350 nan 8.290 nan 0.000 0.521 235 K N -0.212 120.281 120.400 0.156 0.000 2.404 235 K HA 0.564 4.884 4.320 -0.000 0.000 0.194 235 K C 0.907 177.565 176.600 0.097 0.000 1.023 235 K CA 0.804 57.162 56.287 0.117 0.000 1.094 235 K CB 0.560 33.109 32.500 0.082 0.000 0.841 235 K HN 0.839 nan 8.250 nan 0.000 0.523 236 A N -0.351 122.546 122.820 0.129 0.000 2.612 236 A HA 0.669 4.988 4.320 -0.000 0.000 0.293 236 A C -0.346 177.290 177.584 0.087 0.000 1.075 236 A CA -0.397 51.681 52.037 0.069 0.000 0.680 236 A CB 1.167 20.231 19.000 0.107 0.000 1.279 236 A HN -0.004 nan 8.150 nan 0.000 0.411 237 A N -0.167 122.572 122.820 -0.135 0.000 2.014 237 A HA 0.683 5.003 4.320 -0.000 0.000 0.210 237 A C 0.010 177.287 177.584 -0.512 0.000 1.188 237 A CA 0.871 52.673 52.037 -0.391 0.000 0.731 237 A CB -0.011 18.366 19.000 -1.039 0.000 0.858 237 A HN 0.830 nan 8.150 nan 0.000 0.464 238 F N -1.392 118.730 119.950 0.286 0.000 2.599 238 F HA 0.604 5.131 4.527 -0.000 0.000 0.311 238 F C -0.386 175.625 175.800 0.350 0.000 1.076 238 F CA -1.462 56.754 58.000 0.360 0.000 0.937 238 F CB 1.564 40.810 39.000 0.411 0.000 1.282 238 F HN 0.042 nan 8.300 nan 0.000 0.460 239 N N 0.993 120.046 118.700 0.587 0.000 2.336 239 N HA 0.541 5.281 4.740 -0.000 0.000 0.290 239 N C -2.021 173.765 175.510 0.461 0.000 1.058 239 N CA -0.421 52.910 53.050 0.468 0.000 0.865 239 N CB 1.466 40.195 38.487 0.404 0.000 1.581 239 N HN 0.426 nan 8.380 nan 0.000 0.480 240 I N 3.214 123.998 120.570 0.356 0.000 2.307 240 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 240 I C -0.370 175.906 176.117 0.265 0.000 1.021 240 I CA -0.376 61.099 61.300 0.291 0.000 1.224 240 I CB 0.357 38.532 38.000 0.292 0.000 1.376 240 I HN 0.655 nan 8.210 nan 0.000 0.470 241 M N 4.877 124.621 119.600 0.239 0.000 2.534 241 M HA 0.601 5.081 4.480 -0.000 0.000 0.280 241 M C -0.445 175.734 176.300 -0.202 0.000 1.217 241 M CA -0.337 54.891 55.300 -0.121 0.000 0.893 241 M CB 1.930 34.489 32.600 -0.068 0.000 1.730 241 M HN 0.505 nan 8.290 nan 0.000 0.483 242 G N 1.050 109.261 108.800 -0.982 0.000 2.664 242 G HA2 0.282 4.242 3.960 -0.000 0.000 0.242 242 G HA3 0.282 4.242 3.960 -0.000 0.000 0.242 242 G C 0.054 174.146 174.900 -1.347 0.000 1.225 242 G CA 0.163 44.365 45.100 -1.496 0.000 0.849 242 G HN 0.921 nan 8.290 nan 0.000 0.581 243 D N -1.255 118.765 120.400 -0.633 0.000 2.352 243 D HA -0.103 4.537 4.640 -0.000 0.000 0.232 243 D C 1.697 177.873 176.300 -0.206 0.000 1.055 243 D CA 0.373 54.256 54.000 -0.195 0.000 0.891 243 D CB -0.526 40.341 40.800 0.111 0.000 0.897 243 D HN 0.734 nan 8.370 nan 0.000 0.529 244 W N 0.654 121.820 121.300 -0.222 0.000 2.359 244 W HA 0.048 4.707 4.660 -0.000 0.000 0.275 244 W C 2.025 178.372 176.519 -0.286 0.000 1.217 244 W CA 0.842 58.032 57.345 -0.259 0.000 1.196 244 W CB -0.852 28.279 29.460 -0.549 0.000 1.129 244 W HN 0.048 nan 8.180 nan 0.000 0.566 245 A N 1.657 124.098 122.820 -0.632 0.000 1.933 245 A HA 0.015 4.334 4.320 -0.000 0.000 0.218 245 A C 2.315 179.445 177.584 -0.757 0.000 1.175 245 A CA 2.639 54.325 52.037 -0.585 0.000 0.628 245 A CB -1.253 17.040 19.000 -1.180 0.000 0.814 245 A HN 0.444 nan 8.150 nan 0.000 0.444 246 A N -0.424 121.824 122.820 -0.954 0.000 1.902 246 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 246 A C 2.434 179.862 177.584 -0.261 0.000 1.181 246 A CA 1.880 53.486 52.037 -0.719 0.000 0.623 246 A CB -1.426 17.192 19.000 -0.636 0.000 0.818 246 A HN 0.736 nan 8.150 nan 0.000 0.443 247 G N -1.487 107.265 108.800 -0.080 0.000 2.440 247 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.218 247 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.218 247 G C 1.563 176.512 174.900 0.082 0.000 1.154 247 G CA 1.396 46.528 45.100 0.054 0.000 0.767 247 G HN 0.605 nan 8.290 nan 0.000 0.552 248 Y N 0.954 121.263 120.300 0.014 0.000 2.145 248 Y HA -0.019 4.531 4.550 -0.000 0.000 0.286 248 Y C 2.853 178.695 175.900 -0.096 0.000 1.145 248 Y CA 1.819 59.938 58.100 0.031 0.000 1.148 248 Y CB -0.232 38.336 38.460 0.180 0.000 0.981 248 Y HN 0.157 nan 8.280 nan 0.000 0.507 249 M N -0.364 119.011 119.600 -0.376 0.000 2.229 249 M HA -0.153 4.326 4.480 -0.000 0.000 0.264 249 M C 2.005 178.163 176.300 -0.237 0.000 1.063 249 M CA 2.114 57.107 55.300 -0.512 0.000 1.114 249 M CB -0.460 31.606 32.600 -0.891 0.000 1.387 249 M HN 0.506 nan 8.290 nan 0.000 0.420 250 T N -3.241 111.256 114.554 -0.095 0.000 2.818 250 T HA -0.009 4.341 4.350 -0.000 0.000 0.246 250 T C 1.763 176.454 174.700 -0.014 0.000 1.036 250 T CA 1.455 63.584 62.100 0.048 0.000 1.160 250 T CB -0.842 68.105 68.868 0.132 0.000 0.869 250 T HN 0.161 nan 8.240 nan 0.000 0.419 251 T N 1.843 116.387 114.554 -0.017 0.000 2.788 251 T HA -0.049 4.300 4.350 -0.000 0.000 0.268 251 T C 2.113 176.788 174.700 -0.041 0.000 1.044 251 T CA 1.895 63.987 62.100 -0.012 0.000 1.139 251 T CB -0.688 68.188 68.868 0.014 0.000 0.867 251 T HN 0.514 nan 8.240 nan 0.000 0.454 252 T N 1.540 116.032 114.554 -0.103 0.000 2.925 252 T HA 0.267 4.617 4.350 -0.000 0.000 0.245 252 T C 1.796 176.372 174.700 -0.206 0.000 1.025 252 T CA 0.397 62.412 62.100 -0.142 0.000 1.149 252 T CB -0.138 68.643 68.868 -0.146 0.000 0.866 252 T HN 0.196 nan 8.240 nan 0.000 0.437 253 L N 0.683 121.706 121.223 -0.332 0.000 2.558 253 L HA 0.184 4.524 4.340 -0.000 0.000 0.225 253 L C 0.394 177.193 176.870 -0.119 0.000 1.128 253 L CA 0.156 54.839 54.840 -0.260 0.000 0.868 253 L CB -0.212 41.625 42.059 -0.371 0.000 1.006 253 L HN 0.156 nan 8.230 nan 0.000 0.454 254 K N 0.150 120.504 120.400 -0.077 0.000 3.160 254 K HA -0.166 4.154 4.320 -0.000 0.000 0.280 254 K C -0.201 176.419 176.600 0.033 0.000 1.154 254 K CA 0.774 57.054 56.287 -0.012 0.000 0.822 254 K CB -2.469 30.021 32.500 -0.015 0.000 1.239 254 K HN 0.347 nan 8.250 nan 0.000 0.489 255 L N 1.136 122.404 121.223 0.075 0.000 2.375 255 L HA 0.229 4.569 4.340 -0.000 0.000 0.271 255 L C 1.007 178.024 176.870 0.245 0.000 1.107 255 L CA -0.578 54.369 54.840 0.179 0.000 0.806 255 L CB 0.607 42.834 42.059 0.279 0.000 1.146 255 L HN -0.168 nan 8.230 nan 0.000 0.447 256 K N 2.990 123.475 120.400 0.141 0.000 2.262 256 K HA 0.328 4.648 4.320 -0.000 0.000 0.282 256 K C -2.398 174.116 176.600 -0.143 0.000 1.066 256 K CA -1.878 54.435 56.287 0.044 0.000 0.901 256 K CB 0.981 33.490 32.500 0.015 0.000 1.089 256 K HN 0.200 nan 8.250 nan 0.000 0.476 257 P HA -0.044 nan 4.420 nan 0.000 0.265 257 P C 0.944 178.121 177.300 -0.205 0.000 1.193 257 P CA 0.693 63.496 63.100 -0.495 0.000 0.765 257 P CB 0.606 32.318 31.700 0.020 0.000 0.823 258 G N 2.200 110.808 108.800 -0.320 0.000 2.417 258 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.233 258 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.233 258 G C 1.072 175.829 174.900 -0.239 0.000 1.103 258 G CA 0.793 45.696 45.100 -0.328 0.000 0.647 258 G HN 0.493 nan 8.290 nan 0.000 0.512 259 T N 0.200 114.648 114.554 -0.177 0.000 3.053 259 T HA 0.172 4.521 4.350 -0.000 0.000 0.236 259 T C 1.650 176.315 174.700 -0.059 0.000 0.996 259 T CA 1.360 63.403 62.100 -0.094 0.000 1.185 259 T CB -0.124 68.712 68.868 -0.055 0.000 0.892 259 T HN 0.218 nan 8.240 nan 0.000 0.432 260 D N 0.860 121.237 120.400 -0.038 0.000 2.289 260 D HA 0.178 4.818 4.640 -0.000 0.000 0.207 260 D C 0.213 176.632 176.300 0.200 0.000 0.966 260 D CA 0.551 54.596 54.000 0.075 0.000 0.868 260 D CB 0.171 41.051 40.800 0.134 0.000 0.943 260 D HN 0.495 nan 8.370 nan 0.000 0.514 261 F N -1.267 118.724 119.950 0.068 0.000 2.686 261 F HA 0.748 5.275 4.527 -0.000 0.000 0.311 261 F C -1.305 174.517 175.800 0.036 0.000 1.128 261 F CA -1.518 56.526 58.000 0.075 0.000 0.946 261 F CB 1.101 40.187 39.000 0.143 0.000 1.336 261 F HN -0.175 nan 8.300 nan 0.000 0.457 262 A N 0.549 123.367 122.820 -0.003 0.000 2.552 262 A HA 0.928 5.248 4.320 -0.000 0.000 0.288 262 A C -2.323 175.103 177.584 -0.265 0.000 1.193 262 A CA -0.489 51.267 52.037 -0.468 0.000 0.713 262 A CB 1.215 19.714 19.000 -0.835 0.000 1.305 262 A HN 1.466 nan 8.150 nan 0.000 0.424 263 W N -2.462 118.651 121.300 -0.311 0.000 3.137 263 W HA 0.839 5.498 4.660 -0.000 0.000 0.324 263 W C -0.600 175.922 176.519 0.005 0.000 1.253 263 W CA -0.431 56.777 57.345 -0.228 0.000 1.183 263 W CB 1.140 30.441 29.460 -0.265 0.000 1.424 263 W HN 1.426 nan 8.180 nan 0.000 0.566 264 A N 1.745 124.666 122.820 0.168 0.000 2.594 264 A HA 0.906 5.226 4.320 -0.000 0.000 0.291 264 A C -2.967 174.601 177.584 -0.027 0.000 1.105 264 A CA -1.911 50.188 52.037 0.103 0.000 0.694 264 A CB 1.072 20.128 19.000 0.095 0.000 1.291 264 A HN 0.403 nan 8.150 nan 0.000 0.410 265 P HA 0.179 nan 4.420 nan 0.000 0.268 265 P C -0.087 177.096 177.300 -0.196 0.000 1.208 265 P CA 0.162 63.186 63.100 -0.126 0.000 0.777 265 P CB 0.402 32.042 31.700 -0.100 0.000 0.875 266 S N 3.316 118.885 115.700 -0.219 0.000 2.558 266 S HA 0.060 4.530 4.470 -0.000 0.000 0.288 266 S C -2.071 172.249 174.600 -0.468 0.000 1.318 266 S CA -0.458 57.567 58.200 -0.291 0.000 1.056 266 S CB -0.944 62.167 63.200 -0.149 0.000 0.853 266 S HN 0.372 nan 8.310 nan 0.000 0.505 267 P HA 0.029 nan 4.420 nan 0.000 0.261 267 P C 0.938 177.725 177.300 -0.854 0.000 1.165 267 P CA 1.401 63.893 63.100 -1.012 0.000 0.759 267 P CB -0.010 30.636 31.700 -1.757 0.000 0.772 268 G N 2.453 110.975 108.800 -0.463 0.000 2.159 268 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 268 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 268 G C 0.636 175.444 174.900 -0.154 0.000 0.977 268 G CA 0.599 45.552 45.100 -0.246 0.000 0.652 268 G HN 0.683 nan 8.290 nan 0.000 0.531 269 T N -1.634 112.812 114.554 -0.179 0.000 3.043 269 T HA 0.379 4.729 4.350 -0.000 0.000 0.272 269 T C 0.883 175.525 174.700 -0.098 0.000 0.990 269 T CA 0.725 62.748 62.100 -0.128 0.000 0.897 269 T CB 0.279 69.059 68.868 -0.147 0.000 1.111 269 T HN 0.726 nan 8.240 nan 0.000 0.529 270 Q N 1.598 121.337 119.800 -0.101 0.000 2.310 270 Q HA 0.270 4.610 4.340 -0.000 0.000 0.315 270 Q C 1.304 177.287 176.000 -0.028 0.000 1.081 270 Q CA 1.166 56.932 55.803 -0.061 0.000 0.981 270 Q CB -0.381 28.319 28.738 -0.064 0.000 1.184 270 Q HN 0.753 nan 8.270 nan 0.000 0.389 271 G N 1.140 109.942 108.800 0.003 0.000 2.179 271 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 271 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 271 G C -0.116 174.810 174.900 0.044 0.000 0.977 271 G CA 0.094 45.208 45.100 0.024 0.000 0.641 271 G HN 0.625 nan 8.290 nan 0.000 0.533 272 V N 0.281 120.219 119.914 0.040 0.000 2.495 272 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 272 V C -0.489 175.678 176.094 0.122 0.000 1.031 272 V CA -0.821 61.519 62.300 0.067 0.000 0.871 272 V CB 1.975 33.801 31.823 0.004 0.000 0.988 272 V HN 0.355 nan 8.190 nan 0.000 0.432 273 F N 5.577 125.550 119.950 0.038 0.000 2.382 273 F HA 0.584 5.111 4.527 -0.000 0.000 0.361 273 F C 0.088 175.944 175.800 0.094 0.000 1.109 273 F CA -0.685 57.370 58.000 0.091 0.000 1.031 273 F CB 1.285 40.399 39.000 0.191 0.000 1.234 273 F HN 0.527 nan 8.300 nan 0.000 0.445 274 M N 9.528 129.204 119.600 0.127 0.000 2.108 274 M HA 0.339 4.819 4.480 -0.000 0.000 0.347 274 M C -0.851 175.591 176.300 0.237 0.000 1.326 274 M CA -0.455 54.918 55.300 0.123 0.000 1.126 274 M CB 0.528 33.067 32.600 -0.101 0.000 1.606 274 M HN 0.778 nan 8.290 nan 0.000 0.462 275 M N 5.483 125.330 119.600 0.412 0.000 2.573 275 M HA 0.821 5.301 4.480 -0.000 0.000 0.309 275 M C -1.430 175.034 176.300 0.273 0.000 1.202 275 M CA -0.767 54.803 55.300 0.450 0.000 0.975 275 M CB 1.458 34.362 32.600 0.507 0.000 1.600 275 M HN 0.685 nan 8.290 nan 0.000 0.479 276 L N -1.110 120.261 121.223 0.247 0.000 2.403 276 L HA 0.957 5.297 4.340 -0.000 0.000 0.253 276 L C -0.798 176.186 176.870 0.190 0.000 1.045 276 L CA -0.712 54.247 54.840 0.198 0.000 0.845 276 L CB 1.979 44.147 42.059 0.183 0.000 1.447 276 L HN 0.857 nan 8.230 nan 0.000 0.411 277 S N -0.351 115.466 115.700 0.196 0.000 2.619 277 S HA 0.473 4.943 4.470 -0.000 0.000 0.280 277 S C -1.562 173.168 174.600 0.217 0.000 1.150 277 S CA -0.661 57.629 58.200 0.151 0.000 0.978 277 S CB 1.155 64.385 63.200 0.050 0.000 1.041 277 S HN 0.746 nan 8.310 nan 0.000 0.485 278 D N 3.115 123.634 120.400 0.198 0.000 2.308 278 D HA 0.445 5.085 4.640 -0.000 0.000 0.251 278 D C 0.106 176.384 176.300 -0.035 0.000 1.127 278 D CA 0.324 54.376 54.000 0.086 0.000 0.876 278 D CB 1.573 42.515 40.800 0.238 0.000 1.176 278 D HN 0.592 nan 8.370 nan 0.000 0.446 279 S N 0.886 116.464 115.700 -0.204 0.000 2.618 279 S HA 0.748 5.218 4.470 -0.000 0.000 0.277 279 S C -1.102 173.243 174.600 -0.425 0.000 1.138 279 S CA -0.896 57.197 58.200 -0.178 0.000 0.844 279 S CB 1.344 64.501 63.200 -0.073 0.000 1.127 279 S HN 0.244 nan 8.310 nan 0.000 0.474 280 F N 0.076 119.996 119.950 -0.049 0.000 2.540 280 F HA 0.791 5.318 4.527 -0.000 0.000 0.317 280 F C 0.848 176.595 175.800 -0.087 0.000 1.104 280 F CA -0.101 57.858 58.000 -0.068 0.000 0.913 280 F CB 2.490 41.560 39.000 0.117 0.000 1.170 280 F HN 1.065 nan 8.300 nan 0.000 0.450 281 G N 1.134 109.891 108.800 -0.073 0.000 3.175 281 G HA2 0.629 4.589 3.960 -0.000 0.000 0.255 281 G HA3 0.629 4.589 3.960 -0.000 0.000 0.255 281 G C -2.153 172.720 174.900 -0.045 0.000 1.352 281 G CA -0.766 44.309 45.100 -0.041 0.000 1.037 281 G HN 0.481 nan 8.290 nan 0.000 0.556 282 L N 1.861 123.091 121.223 0.011 0.000 2.417 282 L HA 0.483 4.823 4.340 -0.000 0.000 0.259 282 L C -2.272 174.629 176.870 0.051 0.000 1.023 282 L CA -2.349 52.517 54.840 0.044 0.000 0.901 282 L CB 1.503 43.620 42.059 0.096 0.000 1.227 282 L HN 0.172 nan 8.230 nan 0.000 0.454 283 P HA 0.073 nan 4.420 nan 0.000 0.271 283 P C -0.800 176.548 177.300 0.080 0.000 1.216 283 P CA -0.108 63.040 63.100 0.079 0.000 0.771 283 P CB 0.477 32.244 31.700 0.110 0.000 0.864 284 K N 1.551 122.011 120.400 0.099 0.000 2.485 284 K HA 0.244 4.563 4.320 -0.000 0.000 0.277 284 K C 1.355 177.989 176.600 0.057 0.000 0.990 284 K CA 0.926 57.264 56.287 0.084 0.000 0.994 284 K CB -0.432 32.126 32.500 0.097 0.000 0.906 284 K HN 0.835 nan 8.250 nan 0.000 0.488 285 G N 0.959 109.786 108.800 0.045 0.000 2.176 285 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 285 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 285 G C 0.267 175.178 174.900 0.019 0.000 0.979 285 G CA -0.033 45.084 45.100 0.029 0.000 0.641 285 G HN 0.892 nan 8.290 nan 0.000 0.530 286 A N 0.225 123.059 122.820 0.023 0.000 2.567 286 A HA 0.469 4.789 4.320 -0.000 0.000 0.240 286 A C 1.399 178.988 177.584 0.009 0.000 1.053 286 A CA 1.525 53.570 52.037 0.013 0.000 0.755 286 A CB 0.149 19.160 19.000 0.018 0.000 0.978 286 A HN 0.514 nan 8.150 nan 0.000 0.507 287 K N 1.273 121.673 120.400 0.000 0.000 2.148 287 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 287 K C -0.057 176.544 176.600 0.001 0.000 1.050 287 K CA 1.243 57.530 56.287 0.000 0.000 0.942 287 K CB 0.026 32.523 32.500 -0.004 0.000 0.724 287 K HN 0.730 nan 8.250 nan 0.000 0.446 288 N N 0.754 119.452 118.700 -0.004 0.000 2.757 288 N HA 0.069 4.809 4.740 -0.000 0.000 0.296 288 N C 0.133 175.643 175.510 0.000 0.000 1.874 288 N CA -0.051 52.997 53.050 -0.004 0.000 0.885 288 N CB 1.159 39.637 38.487 -0.014 0.000 1.242 288 N HN 0.103 nan 8.380 nan 0.000 0.488 289 R N 0.982 121.488 120.500 0.011 0.000 2.083 289 R HA -0.184 4.155 4.340 -0.000 0.000 0.237 289 R C 1.890 178.204 176.300 0.023 0.000 1.137 289 R CA 1.711 57.824 56.100 0.022 0.000 0.951 289 R CB 0.195 30.512 30.300 0.027 0.000 0.851 289 R HN 0.371 nan 8.270 nan 0.000 0.434 290 Q N -0.048 119.762 119.800 0.016 0.000 2.050 290 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 290 Q C 1.511 177.512 176.000 0.001 0.000 0.980 290 Q CA 1.843 57.653 55.803 0.011 0.000 0.840 290 Q CB 0.007 28.749 28.738 0.007 0.000 0.898 290 Q HN 0.407 nan 8.270 nan 0.000 0.424 291 N N 0.291 118.993 118.700 0.003 0.000 2.244 291 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 291 N C 1.522 177.055 175.510 0.039 0.000 1.016 291 N CA 1.206 54.267 53.050 0.017 0.000 0.866 291 N CB -0.363 38.147 38.487 0.038 0.000 0.980 291 N HN 0.337 nan 8.380 nan 0.000 0.430 292 A N 1.274 124.106 122.820 0.020 0.000 1.898 292 A HA -0.036 4.283 4.320 -0.000 0.000 0.216 292 A C 2.309 179.971 177.584 0.131 0.000 1.181 292 A CA 0.801 52.868 52.037 0.050 0.000 0.620 292 A CB -0.628 18.389 19.000 0.027 0.000 0.819 292 A HN 0.188 nan 8.150 nan 0.000 0.442 293 I N 0.236 120.860 120.570 0.091 0.000 2.208 293 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 293 I C 2.083 178.265 176.117 0.108 0.000 1.097 293 I CA 1.232 62.591 61.300 0.099 0.000 1.363 293 I CB -0.486 37.550 38.000 0.061 0.000 1.051 293 I HN 0.294 nan 8.210 nan 0.000 0.413 294 N N 0.336 119.073 118.700 0.061 0.000 2.166 294 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 294 N C 1.514 177.174 175.510 0.249 0.000 1.019 294 N CA 1.226 54.294 53.050 0.030 0.000 0.856 294 N CB -0.459 37.767 38.487 -0.434 0.000 0.993 294 N HN 0.577 nan 8.380 nan 0.000 0.426 295 W N 2.051 123.404 121.300 0.089 0.000 2.355 295 W HA -0.116 4.544 4.660 -0.000 0.000 0.309 295 W C 1.520 178.052 176.519 0.022 0.000 1.206 295 W CA 0.777 58.113 57.345 -0.014 0.000 1.284 295 W CB -0.337 28.923 29.460 -0.333 0.000 1.145 295 W HN 0.033 nan 8.180 nan 0.000 0.502 296 L N 0.663 121.934 121.223 0.079 0.000 2.042 296 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 296 L C 2.829 179.809 176.870 0.183 0.000 1.076 296 L CA 1.630 56.509 54.840 0.065 0.000 0.749 296 L CB -0.973 41.219 42.059 0.221 0.000 0.893 296 L HN -0.065 nan 8.230 nan 0.000 0.432 297 R N -0.314 120.331 120.500 0.242 0.000 2.105 297 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 297 R C 2.211 178.652 176.300 0.235 0.000 1.135 297 R CA 1.371 57.657 56.100 0.309 0.000 0.967 297 R CB -0.503 29.894 30.300 0.162 0.000 0.861 297 R HN 0.207 nan 8.270 nan 0.000 0.442 298 L N 0.576 121.849 121.223 0.084 0.000 2.027 298 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 298 L C 2.088 178.842 176.870 -0.194 0.000 1.074 298 L CA 1.488 56.316 54.840 -0.020 0.000 0.745 298 L CB -0.410 41.655 42.059 0.009 0.000 0.898 298 L HN -0.116 nan 8.230 nan 0.000 0.433 299 V N 0.347 119.998 119.914 -0.438 0.000 2.380 299 V HA -0.263 3.856 4.120 -0.000 0.000 0.251 299 V C 2.377 178.314 176.094 -0.262 0.000 1.063 299 V CA 1.940 63.969 62.300 -0.452 0.000 1.055 299 V CB -1.452 30.035 31.823 -0.560 0.000 0.657 299 V HN 0.665 nan 8.190 nan 0.000 0.455 300 G N -0.424 108.211 108.800 -0.274 0.000 2.985 300 G HA2 0.031 3.990 3.960 -0.000 0.000 0.209 300 G HA3 0.031 3.990 3.960 -0.000 0.000 0.209 300 G C 0.680 175.482 174.900 -0.164 0.000 1.165 300 G CA 0.658 45.457 45.100 -0.501 0.000 0.776 300 G HN 0.627 nan 8.290 nan 0.000 0.541 301 S N -0.747 114.963 115.700 0.017 0.000 2.632 301 S HA 0.339 4.809 4.470 -0.000 0.000 0.271 301 S C 1.185 175.787 174.600 0.004 0.000 1.260 301 S CA -0.401 57.842 58.200 0.071 0.000 1.010 301 S CB 2.309 65.559 63.200 0.085 0.000 0.965 301 S HN 0.177 nan 8.310 nan 0.000 0.534 302 K N 0.930 121.335 120.400 0.008 0.000 2.057 302 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 302 K C 2.038 178.644 176.600 0.009 0.000 1.050 302 K CA 1.613 57.903 56.287 0.005 0.000 0.935 302 K CB -0.339 32.164 32.500 0.005 0.000 0.715 302 K HN 0.855 nan 8.250 nan 0.000 0.439 303 E N -0.471 119.732 120.200 0.005 0.000 2.058 303 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 303 E C 1.899 178.490 176.600 -0.014 0.000 0.997 303 E CA 1.533 57.931 56.400 -0.004 0.000 0.801 303 E CB -0.298 29.399 29.700 -0.005 0.000 0.746 303 E HN 0.513 nan 8.360 nan 0.000 0.450 304 G N 0.324 109.111 108.800 -0.023 0.000 2.421 304 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.216 304 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.216 304 G C 1.466 176.337 174.900 -0.049 0.000 1.171 304 G CA 0.795 45.864 45.100 -0.052 0.000 0.775 304 G HN 0.289 nan 8.290 nan 0.000 0.543 305 Q N -0.058 119.724 119.800 -0.030 0.000 2.119 305 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 305 Q C 1.776 177.800 176.000 0.039 0.000 0.972 305 Q CA 1.201 57.005 55.803 0.000 0.000 0.847 305 Q CB -0.006 28.745 28.738 0.021 0.000 0.903 305 Q HN 0.321 nan 8.270 nan 0.000 0.433 306 D N -0.603 119.818 120.400 0.035 0.000 2.347 306 D HA -0.020 4.620 4.640 -0.000 0.000 0.213 306 D C 1.367 177.608 176.300 -0.099 0.000 0.985 306 D CA 0.664 54.670 54.000 0.009 0.000 0.879 306 D CB 0.211 41.041 40.800 0.050 0.000 0.919 306 D HN 0.123 nan 8.370 nan 0.000 0.526 307 T N -0.620 113.894 114.554 -0.066 0.000 2.852 307 T HA -0.081 4.269 4.350 -0.000 0.000 0.256 307 T C 2.135 176.784 174.700 -0.084 0.000 1.038 307 T CA 1.443 63.499 62.100 -0.073 0.000 1.141 307 T CB 0.041 68.885 68.868 -0.039 0.000 0.869 307 T HN 0.209 nan 8.240 nan 0.000 0.439 308 S N 1.865 117.522 115.700 -0.070 0.000 2.404 308 S HA 0.030 4.500 4.470 -0.000 0.000 0.223 308 S C 1.921 176.468 174.600 -0.089 0.000 1.040 308 S CA 0.220 58.375 58.200 -0.075 0.000 0.957 308 S CB -0.448 62.710 63.200 -0.070 0.000 0.826 308 S HN 0.269 nan 8.310 nan 0.000 0.491 309 N N 3.160 121.826 118.700 -0.057 0.000 2.166 309 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 309 N C -1.057 174.462 175.510 0.014 0.000 1.019 309 N CA 1.396 54.450 53.050 0.006 0.000 0.856 309 N CB -1.631 36.940 38.487 0.141 0.000 0.993 309 N HN 0.375 nan 8.380 nan 0.000 0.426 310 P HA -0.077 nan 4.420 nan 0.000 0.218 310 P C 1.459 178.718 177.300 -0.069 0.000 1.146 310 P CA 0.862 63.813 63.100 -0.249 0.000 0.813 310 P CB 0.003 31.422 31.700 -0.469 0.000 0.778 311 L N -1.572 119.613 121.223 -0.065 0.000 2.270 311 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 311 L C 2.325 179.195 176.870 0.001 0.000 1.104 311 L CA 1.003 55.825 54.840 -0.029 0.000 0.804 311 L CB -0.392 41.642 42.059 -0.042 0.000 0.937 311 L HN -0.138 nan 8.230 nan 0.000 0.450 312 K N 0.134 120.530 120.400 -0.008 0.000 2.166 312 K HA 0.072 4.391 4.320 -0.000 0.000 0.201 312 K C 1.383 178.062 176.600 0.132 0.000 1.052 312 K CA 1.245 57.538 56.287 0.009 0.000 0.969 312 K CB 0.149 32.591 32.500 -0.097 0.000 0.761 312 K HN 0.176 nan 8.250 nan 0.000 0.459 313 G N -0.439 108.440 108.800 0.133 0.000 2.232 313 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 313 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 313 G C 0.192 175.228 174.900 0.226 0.000 0.996 313 G CA 0.422 45.634 45.100 0.186 0.000 0.626 313 G HN 0.538 nan 8.290 nan 0.000 0.509 314 S N 0.729 116.435 115.700 0.009 0.000 2.624 314 S HA 0.745 5.215 4.470 -0.000 0.000 0.263 314 S C 0.681 175.246 174.600 -0.058 0.000 1.287 314 S CA -0.103 57.932 58.200 -0.274 0.000 0.990 314 S CB 1.565 64.243 63.200 -0.870 0.000 0.950 314 S HN 1.428 nan 8.310 nan 0.000 0.561 315 I N -2.067 118.411 120.570 -0.154 0.000 2.947 315 I HA 0.835 5.005 4.170 -0.000 0.000 0.314 315 I C 0.178 176.178 176.117 -0.196 0.000 1.028 315 I CA -1.690 59.474 61.300 -0.227 0.000 1.077 315 I CB 1.140 38.935 38.000 -0.342 0.000 1.274 315 I HN 0.739 nan 8.210 nan 0.000 0.485 316 A N 1.961 124.682 122.820 -0.164 0.000 2.386 316 A HA 0.582 4.902 4.320 -0.000 0.000 0.248 316 A C 1.107 178.634 177.584 -0.096 0.000 1.082 316 A CA 0.159 52.161 52.037 -0.058 0.000 0.789 316 A CB 0.596 19.615 19.000 0.032 0.000 1.025 316 A HN 1.075 nan 8.150 nan 0.000 0.490 317 A N 1.884 124.698 122.820 -0.010 0.000 2.067 317 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 317 A C 1.341 179.120 177.584 0.326 0.000 1.156 317 A CA 0.469 52.559 52.037 0.087 0.000 0.683 317 A CB -0.150 18.864 19.000 0.023 0.000 0.808 317 A HN 0.773 nan 8.150 nan 0.000 0.455 318 R N 0.037 120.674 120.500 0.227 0.000 2.442 318 R HA 0.279 4.618 4.340 -0.000 0.000 0.291 318 R C 0.567 176.905 176.300 0.064 0.000 1.069 318 R CA -0.302 55.839 56.100 0.068 0.000 1.022 318 R CB 0.467 30.736 30.300 -0.052 0.000 0.976 318 R HN 0.384 nan 8.270 nan 0.000 0.443 319 L N 1.990 123.239 121.223 0.043 0.000 2.127 319 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 319 L C 1.556 178.436 176.870 0.016 0.000 1.089 319 L CA 1.292 56.162 54.840 0.050 0.000 0.757 319 L CB -0.309 41.766 42.059 0.027 0.000 0.899 319 L HN 0.702 nan 8.230 nan 0.000 0.434 320 D N -1.331 119.062 120.400 -0.011 0.000 2.319 320 D HA -0.038 4.602 4.640 -0.000 0.000 0.230 320 D C 0.860 177.166 176.300 0.011 0.000 1.094 320 D CA -0.047 53.950 54.000 -0.005 0.000 0.856 320 D CB -0.156 40.633 40.800 -0.018 0.000 0.915 320 D HN 0.000 nan 8.370 nan 0.000 0.517 321 S N 0.330 116.041 115.700 0.019 0.000 2.558 321 S HA -0.024 4.446 4.470 -0.000 0.000 0.288 321 S C -0.147 174.491 174.600 0.064 0.000 1.318 321 S CA -0.436 57.793 58.200 0.048 0.000 1.056 321 S CB 0.506 63.716 63.200 0.016 0.000 0.853 321 S HN 0.205 nan 8.310 nan 0.000 0.505 322 D N 4.791 125.267 120.400 0.127 0.000 2.393 322 D HA 0.311 4.950 4.640 -0.000 0.000 0.232 322 D C -1.232 175.194 176.300 0.210 0.000 1.192 322 D CA -2.289 51.786 54.000 0.125 0.000 0.882 322 D CB 1.327 42.185 40.800 0.097 0.000 1.038 322 D HN 0.288 nan 8.370 nan 0.000 0.499 323 P HA -0.170 nan 4.420 nan 0.000 0.219 323 P C 1.099 178.528 177.300 0.214 0.000 1.146 323 P CA 0.810 63.994 63.100 0.141 0.000 0.808 323 P CB 0.043 31.771 31.700 0.047 0.000 0.779 324 S N -0.939 114.848 115.700 0.144 0.000 2.515 324 S HA -0.020 4.449 4.470 -0.000 0.000 0.231 324 S C 1.630 176.279 174.600 0.081 0.000 0.987 324 S CA 0.505 58.765 58.200 0.100 0.000 0.936 324 S CB -0.675 62.560 63.200 0.058 0.000 0.766 324 S HN 0.043 nan 8.310 nan 0.000 0.528 325 K N 0.477 120.937 120.400 0.099 0.000 2.459 325 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 325 K C -0.601 175.813 176.600 -0.309 0.000 1.030 325 K CA 0.258 56.480 56.287 -0.107 0.000 1.026 325 K CB -0.202 32.179 32.500 -0.198 0.000 0.809 325 K HN 0.562 nan 8.250 nan 0.000 0.504 326 Y N 1.345 121.650 120.300 0.009 0.000 2.446 326 Y HA 0.118 4.667 4.550 -0.000 0.000 0.338 326 Y C 0.903 176.818 175.900 0.025 0.000 1.055 326 Y CA -1.683 56.425 58.100 0.013 0.000 1.101 326 Y CB 0.926 39.385 38.460 -0.002 0.000 1.221 326 Y HN 0.033 nan 8.280 nan 0.000 0.460 327 N N 0.791 119.593 118.700 0.171 0.000 2.290 327 N HA 0.154 4.894 4.740 -0.000 0.000 0.269 327 N C 0.952 176.551 175.510 0.148 0.000 1.295 327 N CA 0.213 53.348 53.050 0.140 0.000 0.932 327 N CB 0.106 38.675 38.487 0.136 0.000 1.128 327 N HN 0.698 nan 8.380 nan 0.000 0.532 328 A N -1.266 121.650 122.820 0.160 0.000 1.933 328 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 328 A C 2.045 179.723 177.584 0.158 0.000 1.175 328 A CA 1.352 53.513 52.037 0.208 0.000 0.628 328 A CB -1.361 17.821 19.000 0.304 0.000 0.814 328 A HN 0.735 nan 8.150 nan 0.000 0.444 329 Y N 0.658 120.887 120.300 -0.117 0.000 2.109 329 Y HA -0.018 4.532 4.550 -0.000 0.000 0.285 329 Y C 2.501 178.264 175.900 -0.228 0.000 1.131 329 Y CA 1.583 59.324 58.100 -0.598 0.000 1.121 329 Y CB -0.935 37.093 38.460 -0.719 0.000 0.987 329 Y HN 0.219 nan 8.280 nan 0.000 0.495 330 G N -0.187 108.521 108.800 -0.153 0.000 2.476 330 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 330 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 330 G C 1.464 176.222 174.900 -0.236 0.000 1.164 330 G CA 1.153 46.180 45.100 -0.123 0.000 0.768 330 G HN 0.543 nan 8.290 nan 0.000 0.560 331 Q N -0.021 119.722 119.800 -0.095 0.000 2.124 331 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 331 Q C 2.840 178.785 176.000 -0.092 0.000 0.977 331 Q CA 1.369 57.133 55.803 -0.066 0.000 0.850 331 Q CB -0.265 28.491 28.738 0.030 0.000 0.901 331 Q HN 0.507 nan 8.270 nan 0.000 0.429 332 S N 0.286 115.907 115.700 -0.132 0.000 2.356 332 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 332 S C 2.015 176.525 174.600 -0.151 0.000 1.032 332 S CA 1.146 59.298 58.200 -0.080 0.000 1.005 332 S CB -0.179 63.052 63.200 0.052 0.000 0.867 332 S HN 0.461 nan 8.310 nan 0.000 0.449 333 A N 1.359 123.935 122.820 -0.406 0.000 1.933 333 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 333 A C 2.250 179.875 177.584 0.069 0.000 1.175 333 A CA 1.607 53.544 52.037 -0.167 0.000 0.628 333 A CB -0.656 18.151 19.000 -0.321 0.000 0.814 333 A HN 0.630 nan 8.150 nan 0.000 0.444 334 M N -1.134 118.426 119.600 -0.066 0.000 2.108 334 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 334 M C 2.414 178.758 176.300 0.073 0.000 1.066 334 M CA 1.609 56.902 55.300 -0.012 0.000 1.107 334 M CB -0.349 32.174 32.600 -0.128 0.000 1.356 334 M HN 0.367 nan 8.290 nan 0.000 0.406 335 R N 0.228 120.753 120.500 0.042 0.000 2.073 335 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 335 R C 1.732 178.083 176.300 0.085 0.000 1.134 335 R CA 1.480 57.611 56.100 0.050 0.000 0.952 335 R CB -0.404 29.920 30.300 0.040 0.000 0.850 335 R HN 0.357 nan 8.270 nan 0.000 0.433 336 D N -0.180 120.315 120.400 0.158 0.000 2.144 336 D HA -0.218 4.421 4.640 -0.000 0.000 0.200 336 D C 1.443 177.888 176.300 0.243 0.000 0.978 336 D CA 0.697 54.841 54.000 0.240 0.000 0.833 336 D CB -0.397 40.613 40.800 0.350 0.000 0.961 336 D HN 0.377 nan 8.370 nan 0.000 0.470 337 W N 1.727 122.981 121.300 -0.077 0.000 2.342 337 W HA -0.196 4.464 4.660 -0.000 0.000 0.297 337 W C 1.523 177.880 176.519 -0.271 0.000 1.213 337 W CA 0.921 57.966 57.345 -0.500 0.000 1.251 337 W CB 0.085 29.250 29.460 -0.492 0.000 1.136 337 W HN -0.012 nan 8.180 nan 0.000 0.526 338 R N -0.267 120.113 120.500 -0.199 0.000 2.246 338 R HA -0.047 4.293 4.340 -0.000 0.000 0.199 338 R C 2.335 178.513 176.300 -0.205 0.000 0.984 338 R CA 1.381 57.313 56.100 -0.281 0.000 1.015 338 R CB -0.036 30.189 30.300 -0.126 0.000 0.930 338 R HN 0.134 nan 8.270 nan 0.000 0.475 339 S N -0.729 114.900 115.700 -0.120 0.000 2.564 339 S HA 0.120 4.589 4.470 -0.000 0.000 0.231 339 S C 0.642 175.207 174.600 -0.058 0.000 1.067 339 S CA -0.494 57.663 58.200 -0.073 0.000 0.908 339 S CB 0.129 63.316 63.200 -0.022 0.000 0.809 339 S HN 0.025 nan 8.310 nan 0.000 0.491 340 N N 2.231 120.913 118.700 -0.029 0.000 2.424 340 N HA 0.279 5.019 4.740 -0.000 0.000 0.257 340 N C -0.253 175.248 175.510 -0.016 0.000 1.250 340 N CA -0.388 52.676 53.050 0.024 0.000 0.946 340 N CB 0.165 38.741 38.487 0.149 0.000 1.175 340 N HN 0.182 nan 8.380 nan 0.000 0.477 341 R N 1.318 121.829 120.500 0.019 0.000 2.491 341 R HA 0.182 4.522 4.340 -0.000 0.000 0.283 341 R C -0.730 175.608 176.300 0.063 0.000 1.072 341 R CA -0.157 55.953 56.100 0.017 0.000 1.048 341 R CB 0.090 30.407 30.300 0.029 0.000 0.983 341 R HN 0.454 nan 8.270 nan 0.000 0.450 342 I N 5.685 126.279 120.570 0.040 0.000 2.377 342 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 342 I C 0.491 176.702 176.117 0.157 0.000 0.987 342 I CA -0.699 60.669 61.300 0.113 0.000 1.185 342 I CB 1.216 39.224 38.000 0.014 0.000 1.341 342 I HN 0.346 nan 8.210 nan 0.000 0.455 343 V N 2.498 122.545 119.914 0.221 0.000 3.126 343 V HA 1.038 5.158 4.120 -0.000 0.000 0.314 343 V C 0.002 176.274 176.094 0.298 0.000 1.138 343 V CA -0.760 61.702 62.300 0.270 0.000 1.034 343 V CB 1.606 33.611 31.823 0.303 0.000 1.075 343 V HN 0.781 nan 8.190 nan 0.000 0.442 344 G N 0.172 109.184 108.800 0.354 0.000 2.410 344 G HA2 0.524 4.484 3.960 -0.000 0.000 0.330 344 G HA3 0.524 4.484 3.960 -0.000 0.000 0.330 344 G C -0.332 174.764 174.900 0.326 0.000 1.142 344 G CA -0.163 45.103 45.100 0.276 0.000 0.902 344 G HN 1.162 nan 8.290 nan 0.000 0.491 345 S N 0.241 116.062 115.700 0.203 0.000 2.564 345 S HA 0.098 4.568 4.470 -0.000 0.000 0.278 345 S C 1.365 176.000 174.600 0.059 0.000 1.333 345 S CA -0.656 57.653 58.200 0.182 0.000 1.048 345 S CB 0.899 64.216 63.200 0.195 0.000 0.900 345 S HN 0.618 nan 8.310 nan 0.000 0.505 346 L N 6.739 128.012 121.223 0.083 0.000 2.034 346 L HA 0.133 4.473 4.340 -0.000 0.000 0.203 346 L C 2.090 178.875 176.870 -0.143 0.000 1.074 346 L CA 1.707 56.414 54.840 -0.221 0.000 0.748 346 L CB -0.900 41.067 42.059 -0.154 0.000 0.905 346 L HN 0.605 nan 8.230 nan 0.000 0.439 347 V N 0.265 120.139 119.914 -0.066 0.000 2.594 347 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 347 V C 1.490 177.277 176.094 -0.512 0.000 1.069 347 V CA 1.592 63.767 62.300 -0.208 0.000 1.082 347 V CB -1.085 30.671 31.823 -0.112 0.000 0.680 347 V HN 0.566 nan 8.190 nan 0.000 0.469 348 H N -0.716 118.314 119.070 -0.066 0.000 2.469 348 H HA 0.403 4.959 4.556 -0.000 0.000 0.286 348 H C 1.672 176.649 175.328 -0.585 0.000 1.106 348 H CA 0.704 56.514 56.048 -0.397 0.000 1.055 348 H CB 0.478 30.098 29.762 -0.237 0.000 1.618 348 H HN 0.438 nan 8.280 nan 0.000 0.559 349 G N 0.711 109.401 108.800 -0.183 0.000 2.176 349 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.253 349 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.253 349 G C 1.407 176.292 174.900 -0.026 0.000 0.979 349 G CA 0.487 45.562 45.100 -0.042 0.000 0.641 349 G HN 0.560 nan 8.290 nan 0.000 0.530 350 A N -0.194 122.597 122.820 -0.049 0.000 1.897 350 A HA 0.394 4.714 4.320 -0.000 0.000 0.215 350 A C 2.583 180.115 177.584 -0.086 0.000 1.181 350 A CA 3.309 55.339 52.037 -0.010 0.000 0.620 350 A CB -0.381 18.650 19.000 0.052 0.000 0.821 350 A HN 1.650 nan 8.150 nan 0.000 0.443 351 V N -5.163 114.604 119.914 -0.246 0.000 3.635 351 V HA 0.692 4.812 4.120 -0.000 0.000 0.266 351 V C 0.711 176.529 176.094 -0.460 0.000 1.316 351 V CA 0.394 62.461 62.300 -0.389 0.000 1.060 351 V CB -0.469 30.928 31.823 -0.710 0.000 0.820 351 V HN 0.680 nan 8.190 nan 0.000 0.447 352 A N 1.666 124.196 122.820 -0.482 0.000 2.401 352 A HA 0.912 5.232 4.320 -0.000 0.000 0.310 352 A C -3.011 174.483 177.584 -0.150 0.000 1.075 352 A CA -2.056 49.768 52.037 -0.355 0.000 0.746 352 A CB 1.259 19.909 19.000 -0.584 0.000 1.277 352 A HN 0.201 nan 8.150 nan 0.000 0.425 353 P HA 0.059 nan 4.420 nan 0.000 0.269 353 P C 0.367 177.668 177.300 0.002 0.000 1.215 353 P CA 0.085 63.161 63.100 -0.040 0.000 0.780 353 P CB 0.847 32.532 31.700 -0.025 0.000 0.898 354 E N 1.170 121.345 120.200 -0.042 0.000 2.160 354 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 354 E C 1.804 178.391 176.600 -0.022 0.000 0.991 354 E CA 1.646 58.022 56.400 -0.040 0.000 0.810 354 E CB -0.096 29.545 29.700 -0.099 0.000 0.742 354 E HN 0.520 nan 8.360 nan 0.000 0.466 355 S N -0.051 115.637 115.700 -0.020 0.000 2.383 355 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 355 S C 1.833 176.463 174.600 0.050 0.000 1.030 355 S CA 1.136 59.334 58.200 -0.005 0.000 1.002 355 S CB -0.588 62.610 63.200 -0.003 0.000 0.829 355 S HN 0.416 nan 8.310 nan 0.000 0.467 356 F N 1.736 121.667 119.950 -0.032 0.000 2.179 356 F HA 0.244 4.770 4.527 -0.000 0.000 0.292 356 F C 2.426 178.229 175.800 0.004 0.000 1.089 356 F CA 1.018 59.017 58.000 -0.001 0.000 1.295 356 F CB -0.292 38.727 39.000 0.031 0.000 1.041 356 F HN 0.074 nan 8.300 nan 0.000 0.487 357 M N 0.189 119.913 119.600 0.206 0.000 2.106 357 M HA -0.256 4.224 4.480 -0.000 0.000 0.259 357 M C 2.329 178.640 176.300 0.018 0.000 1.068 357 M CA 2.215 57.576 55.300 0.102 0.000 1.100 357 M CB -0.712 31.909 32.600 0.036 0.000 1.351 357 M HN 0.345 nan 8.290 nan 0.000 0.404 358 S N -0.454 115.231 115.700 -0.024 0.000 2.453 358 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 358 S C 1.657 176.213 174.600 -0.073 0.000 1.005 358 S CA 0.839 59.010 58.200 -0.048 0.000 0.949 358 S CB -0.372 62.791 63.200 -0.061 0.000 0.774 358 S HN 0.589 nan 8.310 nan 0.000 0.510 359 Q N -0.947 118.777 119.800 -0.126 0.000 2.384 359 Q HA 0.297 4.636 4.340 -0.000 0.000 0.207 359 Q C 1.236 177.108 176.000 -0.213 0.000 0.904 359 Q CA 0.008 55.705 55.803 -0.177 0.000 0.933 359 Q CB -0.125 28.481 28.738 -0.221 0.000 1.077 359 Q HN 0.601 nan 8.270 nan 0.000 0.522 360 F N 1.129 120.845 119.950 -0.389 0.000 2.293 360 F HA -0.003 4.524 4.527 -0.000 0.000 0.300 360 F C 1.971 177.656 175.800 -0.192 0.000 1.086 360 F CA 1.374 59.147 58.000 -0.378 0.000 1.375 360 F CB -0.245 38.563 39.000 -0.319 0.000 1.045 360 F HN 0.040 nan 8.300 nan 0.000 0.516 361 G N -1.022 107.729 108.800 -0.082 0.000 2.450 361 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 361 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 361 G C 1.663 176.473 174.900 -0.151 0.000 1.130 361 G CA 1.406 46.456 45.100 -0.084 0.000 0.760 361 G HN 0.368 nan 8.290 nan 0.000 0.557 362 T N 0.699 115.148 114.554 -0.175 0.000 2.857 362 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 362 T C 2.572 177.130 174.700 -0.236 0.000 1.048 362 T CA 1.035 63.032 62.100 -0.170 0.000 1.139 362 T CB -0.130 68.647 68.868 -0.153 0.000 0.874 362 T HN 0.086 nan 8.240 nan 0.000 0.455 363 V N 1.579 121.274 119.914 -0.365 0.000 2.295 363 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 363 V C 2.480 178.312 176.094 -0.437 0.000 1.049 363 V CA 1.696 63.716 62.300 -0.467 0.000 1.024 363 V CB -0.625 30.795 31.823 -0.672 0.000 0.648 363 V HN 0.378 nan 8.190 nan 0.000 0.447 364 M N 0.687 120.009 119.600 -0.464 0.000 2.108 364 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 364 M C 1.972 178.269 176.300 -0.005 0.000 1.066 364 M CA 2.096 57.285 55.300 -0.185 0.000 1.107 364 M CB -0.693 31.809 32.600 -0.164 0.000 1.356 364 M HN 0.369 nan 8.290 nan 0.000 0.406 365 E N 0.056 120.218 120.200 -0.063 0.000 2.077 365 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 365 E C 1.836 178.412 176.600 -0.040 0.000 0.989 365 E CA 1.763 58.148 56.400 -0.025 0.000 0.800 365 E CB -0.560 29.113 29.700 -0.044 0.000 0.746 365 E HN 0.674 nan 8.360 nan 0.000 0.452 366 I N -0.133 120.382 120.570 -0.091 0.000 2.163 366 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 366 I C 2.086 178.155 176.117 -0.079 0.000 1.085 366 I CA 1.244 62.480 61.300 -0.107 0.000 1.347 366 I CB -0.322 37.583 38.000 -0.159 0.000 1.044 366 I HN 0.156 nan 8.210 nan 0.000 0.408 367 F N 1.317 121.153 119.950 -0.190 0.000 2.146 367 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 367 F C 2.218 178.037 175.800 0.032 0.000 1.096 367 F CA 1.498 59.441 58.000 -0.094 0.000 1.275 367 F CB -0.181 38.800 39.000 -0.032 0.000 1.008 367 F HN -0.111 nan 8.300 nan 0.000 0.480 368 L N -0.350 120.940 121.223 0.111 0.000 2.079 368 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 368 L C 2.506 179.321 176.870 -0.091 0.000 1.081 368 L CA 1.127 55.990 54.840 0.039 0.000 0.752 368 L CB -0.853 41.262 42.059 0.093 0.000 0.896 368 L HN 0.206 nan 8.230 nan 0.000 0.433 369 Q N -0.510 119.232 119.800 -0.097 0.000 2.096 369 Q HA -0.107 4.233 4.340 -0.000 0.000 0.197 369 Q C 2.295 178.205 176.000 -0.150 0.000 0.964 369 Q CA 2.103 57.845 55.803 -0.103 0.000 0.838 369 Q CB -0.270 28.421 28.738 -0.079 0.000 0.906 369 Q HN 0.644 nan 8.270 nan 0.000 0.444 370 T N -2.889 111.539 114.554 -0.210 0.000 3.023 370 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 370 T C 0.616 175.117 174.700 -0.333 0.000 1.050 370 T CA -0.245 61.725 62.100 -0.218 0.000 1.088 370 T CB 0.341 69.106 68.868 -0.171 0.000 0.946 370 T HN 0.060 nan 8.240 nan 0.000 0.480 371 R N 1.639 121.746 120.500 -0.654 0.000 3.627 371 R HA -0.129 4.210 4.340 -0.000 0.000 0.281 371 R C -0.493 175.483 176.300 -0.539 0.000 1.140 371 R CA 0.596 56.053 56.100 -1.072 0.000 0.761 371 R CB -3.007 26.962 30.300 -0.552 0.000 1.181 371 R HN 0.592 nan 8.270 nan 0.000 0.472 372 N N 0.968 119.487 118.700 -0.302 0.000 2.527 372 N HA 0.206 4.946 4.740 -0.000 0.000 0.236 372 N C -1.703 173.913 175.510 0.177 0.000 0.999 372 N CA -2.175 50.867 53.050 -0.012 0.000 0.935 372 N CB 1.385 39.834 38.487 -0.063 0.000 1.132 372 N HN -0.125 nan 8.380 nan 0.000 0.511 373 P HA -0.116 nan 4.420 nan 0.000 0.216 373 P C 1.140 178.464 177.300 0.040 0.000 1.153 373 P CA 1.053 64.323 63.100 0.283 0.000 0.848 373 P CB 0.498 32.418 31.700 0.368 0.000 0.787 374 Q N -0.076 119.757 119.800 0.055 0.000 2.124 374 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 374 Q C 2.085 178.051 176.000 -0.058 0.000 0.977 374 Q CA 1.963 57.775 55.803 0.015 0.000 0.850 374 Q CB -1.281 27.475 28.738 0.031 0.000 0.901 374 Q HN 0.116 nan 8.270 nan 0.000 0.429 375 A N -0.049 122.724 122.820 -0.079 0.000 1.898 375 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 375 A C 2.232 179.682 177.584 -0.224 0.000 1.181 375 A CA 1.723 53.689 52.037 -0.118 0.000 0.620 375 A CB -1.034 17.904 19.000 -0.102 0.000 0.819 375 A HN 0.473 nan 8.150 nan 0.000 0.442 376 A N -0.083 122.512 122.820 -0.375 0.000 1.873 376 A HA 0.206 4.526 4.320 -0.000 0.000 0.215 376 A C 2.525 179.705 177.584 -0.674 0.000 1.186 376 A CA 1.992 53.560 52.037 -0.781 0.000 0.616 376 A CB -1.089 16.948 19.000 -1.604 0.000 0.823 376 A HN 1.033 nan 8.150 nan 0.000 0.442 377 A N 0.477 123.003 122.820 -0.490 0.000 1.883 377 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 377 A C 1.923 179.525 177.584 0.030 0.000 1.186 377 A CA 1.989 54.034 52.037 0.014 0.000 0.624 377 A CB -0.730 18.378 19.000 0.180 0.000 0.822 377 A HN 0.543 nan 8.150 nan 0.000 0.444 378 N N 0.414 119.091 118.700 -0.038 0.000 2.120 378 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 378 N C 1.847 177.319 175.510 -0.063 0.000 1.024 378 N CA 1.649 54.685 53.050 -0.024 0.000 0.852 378 N CB -0.622 37.843 38.487 -0.036 0.000 1.003 378 N HN 0.492 nan 8.380 nan 0.000 0.424 379 A N 0.834 123.574 122.820 -0.134 0.000 1.898 379 A HA 0.082 4.401 4.320 -0.000 0.000 0.216 379 A C 2.358 179.835 177.584 -0.178 0.000 1.181 379 A CA 1.802 53.741 52.037 -0.164 0.000 0.620 379 A CB -0.822 18.044 19.000 -0.224 0.000 0.819 379 A HN 0.306 nan 8.150 nan 0.000 0.442 380 A N -0.970 121.736 122.820 -0.190 0.000 1.902 380 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 380 A C 2.155 179.583 177.584 -0.259 0.000 1.181 380 A CA 2.139 54.014 52.037 -0.271 0.000 0.623 380 A CB -0.509 18.344 19.000 -0.246 0.000 0.818 380 A HN 0.511 nan 8.150 nan 0.000 0.443 381 Q N -0.248 119.521 119.800 -0.053 0.000 2.119 381 Q HA 0.020 4.360 4.340 -0.000 0.000 0.201 381 Q C 2.033 178.061 176.000 0.047 0.000 0.972 381 Q CA 1.861 57.718 55.803 0.091 0.000 0.847 381 Q CB -0.621 28.213 28.738 0.161 0.000 0.903 381 Q HN 0.566 nan 8.270 nan 0.000 0.433 382 A N 0.391 123.207 122.820 -0.007 0.000 1.908 382 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 382 A C 1.869 179.446 177.584 -0.012 0.000 1.181 382 A CA 1.583 53.611 52.037 -0.015 0.000 0.627 382 A CB -0.685 18.288 19.000 -0.045 0.000 0.818 382 A HN 0.436 nan 8.150 nan 0.000 0.445 383 I N 0.031 120.573 120.570 -0.047 0.000 2.179 383 I HA -0.226 3.943 4.170 -0.000 0.000 0.242 383 I C 2.981 179.173 176.117 0.126 0.000 1.088 383 I CA 1.398 62.675 61.300 -0.038 0.000 1.357 383 I CB -1.809 36.046 38.000 -0.241 0.000 1.051 383 I HN 0.355 nan 8.210 nan 0.000 0.409 384 A N 0.851 123.805 122.820 0.222 0.000 1.892 384 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 384 A C 2.021 179.698 177.584 0.155 0.000 1.188 384 A CA 2.222 54.427 52.037 0.281 0.000 0.631 384 A CB -0.739 18.437 19.000 0.293 0.000 0.822 384 A HN 0.381 nan 8.150 nan 0.000 0.447 385 D N -1.004 119.460 120.400 0.106 0.000 2.117 385 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 385 D C 2.082 178.413 176.300 0.051 0.000 0.987 385 D CA 1.534 55.574 54.000 0.067 0.000 0.829 385 D CB -0.434 40.395 40.800 0.048 0.000 0.961 385 D HN 0.705 nan 8.370 nan 0.000 0.460 386 Q N 0.698 120.525 119.800 0.045 0.000 2.050 386 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 386 Q C 2.108 178.130 176.000 0.036 0.000 0.980 386 Q CA 1.793 57.612 55.803 0.027 0.000 0.840 386 Q CB 0.171 28.914 28.738 0.008 0.000 0.898 386 Q HN 0.309 nan 8.270 nan 0.000 0.424 387 V N -3.309 116.647 119.914 0.069 0.000 3.235 387 V HA 0.308 4.428 4.120 -0.000 0.000 0.259 387 V C 1.011 177.140 176.094 0.059 0.000 1.133 387 V CA 0.907 63.249 62.300 0.070 0.000 1.128 387 V CB -0.281 31.617 31.823 0.124 0.000 0.757 387 V HN 0.452 nan 8.190 nan 0.000 0.469 388 G N 1.142 109.980 108.800 0.063 0.000 2.326 388 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.286 388 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.286 388 G C -0.213 174.713 174.900 0.043 0.000 1.096 388 G CA 0.233 45.360 45.100 0.045 0.000 1.003 388 G HN 0.614 nan 8.290 nan 0.000 0.503 389 L N -0.467 120.791 121.223 0.057 0.000 2.578 389 L HA 0.285 4.625 4.340 -0.000 0.000 0.279 389 L C 1.824 178.700 176.870 0.011 0.000 1.227 389 L CA 1.851 56.711 54.840 0.032 0.000 0.900 389 L CB 0.406 42.476 42.059 0.018 0.000 1.144 389 L HN 1.335 nan 8.230 nan 0.000 0.496 390 G N 2.631 111.437 108.800 0.010 0.000 2.284 390 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 390 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 390 G C 0.423 175.331 174.900 0.014 0.000 1.009 390 G CA 0.177 45.280 45.100 0.005 0.000 0.625 390 G HN 0.718 nan 8.290 nan 0.000 0.501 391 R N 0.000 120.510 120.500 0.017 0.000 2.786 391 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 391 R CA 0.000 56.113 56.100 0.021 0.000 0.921 391 R CB 0.000 30.311 30.300 0.019 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535