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 1uqw_1_B DATA FIRST_RESID 3 DATA SEQUENCE AAKDVVVAVG SNFTTLDPYD ANDTLSQAVA KSFYQGLFGL DKEXKLKNVL DATA SEQUENCE AESYTVSDDG ITYTVKLREG IKFQDGTDFN AAAVKANLDR ASDPANHLKR DATA SEQUENCE HNLYKNIAKT EAIDPTTVKI TLKQPFSAFI NILAHPATAX ISPAALEKYG DATA SEQUENCE KEIGFYPVGT GPYELDTWNQ TDFVKVKKFA GYWQPGLPKL DSITWRPVAD DATA SEQUENCE NNTRAAXLQT GEAQFAFPIP YEQATLLEKN KNIELXASPS IXQRYISXNV DATA SEQUENCE TQKPFDNPKV REALNYAINR PALVKVAFAG YATPATGVVP PSIAYAQSYK DATA SEQUENCE PWPYDPVKAR ELLKEAGYPN GFSTTLWSSH NHSTAQKVLQ FTQQQLAQVG DATA SEQUENCE IKAQVTAXDA GQRAAEVEGK GQKESGVRXF YTGWSASTGE ADWALSPLFA DATA SEQUENCE SQNWPPTLFN TAFYSNKQVD DFLAQALKTN DPAEKTRLYK AAQDIIWQES DATA SEQUENCE PWIPLVVEKL VSAHSKNLTG FWIXPDTGFS FEDADLQ 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.578 177.584 -0.011 0.000 1.274 3 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 3 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 4 A N 0.523 123.334 122.820 -0.015 0.000 2.456 4 A HA 0.602 4.922 4.320 0.000 0.000 0.288 4 A C -1.187 176.385 177.584 -0.021 0.000 1.042 4 A CA -0.408 51.621 52.037 -0.013 0.000 0.738 4 A CB 0.682 19.675 19.000 -0.012 0.000 1.266 4 A HN 0.235 nan 8.150 nan 0.000 0.407 5 K N 2.696 123.087 120.400 -0.016 0.000 2.219 5 K HA 0.302 4.622 4.320 0.000 0.000 0.280 5 K C -1.166 175.414 176.600 -0.033 0.000 1.104 5 K CA -0.133 56.139 56.287 -0.025 0.000 0.925 5 K CB 0.507 33.000 32.500 -0.012 0.000 1.261 5 K HN 0.589 nan 8.250 nan 0.000 0.445 6 D N 2.809 123.172 120.400 -0.062 0.000 2.408 6 D HA 0.163 4.804 4.640 0.000 0.000 0.243 6 D C -0.326 175.886 176.300 -0.146 0.000 1.075 6 D CA -0.447 53.497 54.000 -0.093 0.000 0.832 6 D CB 2.210 42.957 40.800 -0.088 0.000 1.162 6 D HN 0.220 nan 8.370 nan 0.000 0.515 7 V N -0.156 119.631 119.914 -0.213 0.000 2.581 7 V HA 0.658 4.779 4.120 0.000 0.000 0.303 7 V C -0.381 175.482 176.094 -0.385 0.000 1.041 7 V CA -0.643 61.483 62.300 -0.290 0.000 0.907 7 V CB 1.847 33.465 31.823 -0.342 0.000 0.994 7 V HN 0.195 nan 8.190 nan 0.000 0.442 8 V N 5.043 124.747 119.914 -0.350 0.000 2.398 8 V HA 0.516 4.636 4.120 0.000 0.000 0.286 8 V C -0.031 175.825 176.094 -0.398 0.000 1.026 8 V CA -0.454 61.636 62.300 -0.349 0.000 0.868 8 V CB 1.590 33.273 31.823 -0.232 0.000 0.982 8 V HN 0.811 nan 8.190 nan 0.000 0.443 9 V N 4.175 123.798 119.914 -0.486 0.000 2.417 9 V HA 0.693 4.813 4.120 0.000 0.000 0.291 9 V C 0.420 176.444 176.094 -0.116 0.000 1.024 9 V CA -0.521 61.520 62.300 -0.431 0.000 0.861 9 V CB 1.749 33.046 31.823 -0.876 0.000 0.985 9 V HN 0.967 nan 8.190 nan 0.000 0.436 10 A N 5.708 128.521 122.820 -0.012 0.000 2.280 10 A HA 0.738 5.058 4.320 0.000 0.000 0.320 10 A C -0.144 177.536 177.584 0.159 0.000 1.366 10 A CA -0.403 51.670 52.037 0.059 0.000 0.938 10 A CB 0.666 19.670 19.000 0.006 0.000 1.157 10 A HN 1.091 nan 8.150 nan 0.000 0.536 11 V N 0.919 120.969 119.914 0.228 0.000 3.211 11 V HA 0.869 4.989 4.120 0.000 0.000 0.319 11 V C 1.089 177.270 176.094 0.146 0.000 1.096 11 V CA 0.152 62.632 62.300 0.300 0.000 1.029 11 V CB 1.235 33.354 31.823 0.493 0.000 1.137 11 V HN 0.783 nan 8.190 nan 0.000 0.453 12 G N -0.019 108.849 108.800 0.113 0.000 2.494 12 G HA2 0.213 4.173 3.960 0.000 0.000 0.216 12 G HA3 0.213 4.173 3.960 0.000 0.000 0.216 12 G C 0.712 175.607 174.900 -0.007 0.000 1.140 12 G CA 0.889 45.993 45.100 0.006 0.000 0.801 12 G HN 1.039 nan 8.290 nan 0.000 0.536 13 S N -1.038 114.670 115.700 0.013 0.000 2.740 13 S HA 0.544 5.014 4.470 0.000 0.000 0.300 13 S C -0.764 173.740 174.600 -0.160 0.000 1.147 13 S CA -0.847 57.331 58.200 -0.037 0.000 0.871 13 S CB 1.255 64.460 63.200 0.009 0.000 1.173 13 S HN 0.076 nan 8.310 nan 0.000 0.510 14 N N 0.417 119.018 118.700 -0.165 0.000 2.408 14 N HA 0.393 5.133 4.740 0.000 0.000 0.260 14 N C -1.093 174.313 175.510 -0.172 0.000 1.242 14 N CA 0.084 52.953 53.050 -0.301 0.000 0.959 14 N CB 0.135 38.552 38.487 -0.118 0.000 1.201 14 N HN 0.541 nan 8.380 nan 0.000 0.511 15 F N -0.510 119.539 119.950 0.165 0.000 2.404 15 F HA 0.174 4.702 4.527 0.000 0.000 0.339 15 F C 1.972 177.890 175.800 0.197 0.000 1.105 15 F CA -0.771 57.311 58.000 0.137 0.000 1.087 15 F CB 1.315 40.356 39.000 0.069 0.000 1.143 15 F HN 0.501 nan 8.300 nan 0.000 0.491 16 T N -2.008 112.728 114.554 0.303 0.000 2.901 16 T HA 0.065 4.415 4.350 0.000 0.000 0.252 16 T C 0.610 175.433 174.700 0.205 0.000 1.035 16 T CA 0.850 63.074 62.100 0.206 0.000 1.142 16 T CB 0.284 69.225 68.868 0.121 0.000 0.869 16 T HN 0.612 nan 8.240 nan 0.000 0.442 17 T N -0.602 114.036 114.554 0.141 0.000 2.942 17 T HA 0.499 4.849 4.350 0.000 0.000 0.327 17 T C -0.637 174.013 174.700 -0.083 0.000 1.360 17 T CA -0.800 61.330 62.100 0.050 0.000 1.055 17 T CB 1.381 70.234 68.868 -0.025 0.000 1.261 17 T HN 0.176 nan 8.240 nan 0.000 0.485 18 L N 2.185 123.308 121.223 -0.167 0.000 2.629 18 L HA 0.347 4.687 4.340 0.000 0.000 0.230 18 L C 0.263 177.125 176.870 -0.014 0.000 1.151 18 L CA 0.113 54.826 54.840 -0.211 0.000 0.924 18 L CB 0.125 41.941 42.059 -0.406 0.000 1.137 18 L HN 0.576 nan 8.230 nan 0.000 0.457 19 D N 0.183 120.582 120.400 -0.002 0.000 2.454 19 D HA 0.200 4.840 4.640 0.000 0.000 0.225 19 D C -1.683 174.645 176.300 0.047 0.000 1.081 19 D CA -2.249 51.788 54.000 0.062 0.000 0.864 19 D CB 1.648 42.471 40.800 0.037 0.000 1.040 19 D HN -0.175 nan 8.370 nan 0.000 0.517 20 P HA -0.206 nan 4.420 nan 0.000 0.216 20 P C 0.729 177.966 177.300 -0.106 0.000 1.154 20 P CA 1.311 64.360 63.100 -0.086 0.000 0.865 20 P CB -0.060 31.516 31.700 -0.208 0.000 0.789 21 Y N -1.475 118.794 120.300 -0.053 0.000 2.569 21 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 21 Y C 1.736 177.634 175.900 -0.004 0.000 1.144 21 Y CA 1.102 59.179 58.100 -0.039 0.000 1.321 21 Y CB -0.589 37.796 38.460 -0.126 0.000 0.982 21 Y HN -0.013 nan 8.280 nan 0.000 0.558 22 D N -0.369 120.104 120.400 0.122 0.000 2.462 22 D HA 0.300 4.940 4.640 0.000 0.000 0.221 22 D C -0.359 175.976 176.300 0.059 0.000 1.173 22 D CA 0.025 54.077 54.000 0.085 0.000 0.831 22 D CB 0.043 40.879 40.800 0.059 0.000 1.001 22 D HN 0.102 nan 8.370 nan 0.000 0.499 23 A N 0.073 122.921 122.820 0.045 0.000 2.350 23 A HA 0.520 4.840 4.320 0.000 0.000 0.324 23 A C 0.668 178.275 177.584 0.037 0.000 1.118 23 A CA -0.606 51.454 52.037 0.039 0.000 0.783 23 A CB 1.024 20.038 19.000 0.024 0.000 1.236 23 A HN 0.017 nan 8.150 nan 0.000 0.457 24 N N 0.618 119.343 118.700 0.041 0.000 2.282 24 N HA 0.015 4.755 4.740 0.000 0.000 0.185 24 N C -0.654 174.872 175.510 0.027 0.000 1.099 24 N CA 0.309 53.379 53.050 0.033 0.000 0.878 24 N CB 0.538 39.046 38.487 0.035 0.000 0.993 24 N HN 0.866 nan 8.380 nan 0.000 0.481 25 D N -0.157 120.264 120.400 0.035 0.000 2.232 25 D HA 0.122 4.762 4.640 0.000 0.000 0.242 25 D C 0.592 176.907 176.300 0.025 0.000 1.093 25 D CA -0.169 53.852 54.000 0.035 0.000 0.845 25 D CB 1.606 42.442 40.800 0.061 0.000 1.124 25 D HN -0.227 nan 8.370 nan 0.000 0.467 26 T N 1.878 116.436 114.554 0.006 0.000 2.720 26 T HA -0.188 4.162 4.350 0.000 0.000 0.268 26 T C 1.741 176.424 174.700 -0.028 0.000 1.037 26 T CA 0.879 62.962 62.100 -0.029 0.000 1.144 26 T CB -0.223 68.608 68.868 -0.061 0.000 0.864 26 T HN 0.383 nan 8.240 nan 0.000 0.444 27 L N 1.384 122.627 121.223 0.034 0.000 2.013 27 L HA -0.131 4.209 4.340 0.000 0.000 0.212 27 L C 2.424 179.302 176.870 0.013 0.000 1.073 27 L CA 1.890 56.786 54.840 0.092 0.000 0.753 27 L CB -1.032 41.161 42.059 0.224 0.000 0.890 27 L HN 0.104 nan 8.230 nan 0.000 0.432 28 S N -0.928 114.786 115.700 0.023 0.000 2.382 28 S HA -0.211 4.259 4.470 0.000 0.000 0.228 28 S C 1.838 176.335 174.600 -0.171 0.000 1.027 28 S CA 1.479 59.624 58.200 -0.092 0.000 0.991 28 S CB -0.254 62.947 63.200 0.003 0.000 0.823 28 S HN 0.614 nan 8.310 nan 0.000 0.469 29 Q N 0.580 120.323 119.800 -0.094 0.000 2.123 29 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 29 Q C 2.508 178.435 176.000 -0.122 0.000 0.966 29 Q CA 1.171 56.923 55.803 -0.085 0.000 0.845 29 Q CB -0.322 28.387 28.738 -0.049 0.000 0.907 29 Q HN 0.580 nan 8.270 nan 0.000 0.439 30 A N 0.391 123.128 122.820 -0.138 0.000 1.902 30 A HA -0.147 4.173 4.320 0.000 0.000 0.217 30 A C 2.305 179.761 177.584 -0.213 0.000 1.181 30 A CA 1.346 53.319 52.037 -0.107 0.000 0.623 30 A CB -0.669 18.259 19.000 -0.119 0.000 0.818 30 A HN 0.211 nan 8.150 nan 0.000 0.443 31 V N -0.242 119.349 119.914 -0.538 0.000 2.358 31 V HA -0.198 3.922 4.120 0.000 0.000 0.246 31 V C 2.985 178.589 176.094 -0.818 0.000 1.047 31 V CA 1.732 63.312 62.300 -1.199 0.000 1.035 31 V CB -1.107 29.820 31.823 -1.494 0.000 0.658 31 V HN 0.601 nan 8.190 nan 0.000 0.452 32 A N -0.600 121.967 122.820 -0.421 0.000 2.131 32 A HA -0.219 4.101 4.320 0.000 0.000 0.220 32 A C 2.148 179.676 177.584 -0.094 0.000 1.158 32 A CA 1.449 53.445 52.037 -0.068 0.000 0.665 32 A CB -0.500 18.615 19.000 0.192 0.000 0.795 32 A HN 0.547 nan 8.150 nan 0.000 0.460 33 K N 0.213 120.540 120.400 -0.121 0.000 2.442 33 K HA -0.052 4.269 4.320 0.000 0.000 0.198 33 K C 1.912 178.471 176.600 -0.068 0.000 1.044 33 K CA 0.946 57.216 56.287 -0.029 0.000 0.948 33 K CB -0.094 32.390 32.500 -0.027 0.000 0.762 33 K HN 0.501 nan 8.250 nan 0.000 0.472 34 S N 0.794 116.312 115.700 -0.303 0.000 2.368 34 S HA -0.123 4.347 4.470 0.000 0.000 0.225 34 S C 1.365 175.805 174.600 -0.267 0.000 1.030 34 S CA 1.356 59.380 58.200 -0.294 0.000 0.999 34 S CB -0.142 62.583 63.200 -0.791 0.000 0.844 34 S HN 0.385 nan 8.310 nan 0.000 0.459 35 F N -1.730 118.184 119.950 -0.061 0.000 2.706 35 F HA 0.504 5.031 4.527 0.000 0.000 0.308 35 F C 0.369 176.060 175.800 -0.182 0.000 1.095 35 F CA -1.599 56.291 58.000 -0.183 0.000 1.244 35 F CB -0.628 38.126 39.000 -0.410 0.000 1.063 35 F HN 0.054 nan 8.300 nan 0.000 0.582 36 Y N 1.177 121.649 120.300 0.285 0.000 2.509 36 Y HA 0.657 5.207 4.550 0.000 0.000 0.341 36 Y C -0.076 175.879 175.900 0.092 0.000 1.038 36 Y CA -1.143 57.073 58.100 0.193 0.000 1.089 36 Y CB 1.734 40.300 38.460 0.175 0.000 1.241 36 Y HN -0.128 nan 8.280 nan 0.000 0.468 37 Q N 0.693 120.651 119.800 0.263 0.000 2.416 37 Q HA 0.567 4.907 4.340 0.000 0.000 0.281 37 Q C -0.843 175.165 176.000 0.013 0.000 1.067 37 Q CA -1.082 54.785 55.803 0.105 0.000 0.809 37 Q CB 2.953 31.760 28.738 0.115 0.000 1.418 37 Q HN 0.851 nan 8.270 nan 0.000 0.411 38 G N 0.086 108.874 108.800 -0.020 0.000 2.597 38 G HA2 0.482 4.442 3.960 0.000 0.000 0.317 38 G HA3 0.482 4.442 3.960 0.000 0.000 0.317 38 G C 0.414 175.258 174.900 -0.093 0.000 1.230 38 G CA -0.745 44.335 45.100 -0.034 0.000 0.996 38 G HN 0.585 nan 8.290 nan 0.000 0.490 39 L N -1.150 120.024 121.223 -0.081 0.000 2.127 39 L HA 0.054 4.395 4.340 0.000 0.000 0.211 39 L C 0.376 176.865 176.870 -0.634 0.000 1.089 39 L CA 1.187 55.862 54.840 -0.275 0.000 0.757 39 L CB -0.345 41.639 42.059 -0.125 0.000 0.899 39 L HN 0.298 nan 8.230 nan 0.000 0.434 40 F N -2.127 117.795 119.950 -0.046 0.000 2.706 40 F HA 0.706 5.233 4.527 0.000 0.000 0.328 40 F C 0.522 176.292 175.800 -0.050 0.000 1.123 40 F CA -0.600 57.374 58.000 -0.044 0.000 0.978 40 F CB 1.442 40.394 39.000 -0.080 0.000 1.404 40 F HN -0.268 nan 8.300 nan 0.000 0.497 41 G N -0.084 108.818 108.800 0.170 0.000 2.548 41 G HA2 0.634 4.594 3.960 0.000 0.000 0.301 41 G HA3 0.634 4.594 3.960 0.000 0.000 0.301 41 G C -2.412 172.499 174.900 0.018 0.000 1.349 41 G CA -0.853 44.276 45.100 0.048 0.000 0.792 41 G HN 0.542 nan 8.290 nan 0.000 0.481 42 L N 1.104 122.304 121.223 -0.038 0.000 2.362 42 L HA 0.426 4.766 4.340 0.000 0.000 0.271 42 L C -0.280 176.544 176.870 -0.077 0.000 1.002 42 L CA -1.094 53.711 54.840 -0.058 0.000 0.818 42 L CB 2.091 44.100 42.059 -0.083 0.000 1.298 42 L HN 0.834 nan 8.230 nan 0.000 0.420 43 D N 1.108 121.458 120.400 -0.083 0.000 2.440 43 D HA 0.050 4.690 4.640 0.000 0.000 0.269 43 D C 0.672 176.894 176.300 -0.129 0.000 1.249 43 D CA -0.538 53.394 54.000 -0.114 0.000 1.055 43 D CB 0.507 41.235 40.800 -0.119 0.000 1.104 43 D HN 0.541 nan 8.370 nan 0.000 0.561 44 K N -1.325 118.970 120.400 -0.176 0.000 2.555 44 K HA 0.048 4.368 4.320 0.000 0.000 0.193 44 K C -0.126 176.394 176.600 -0.133 0.000 1.032 44 K CA 0.399 56.591 56.287 -0.159 0.000 1.004 44 K CB -0.083 32.272 32.500 -0.242 0.000 0.804 44 K HN 0.267 nan 8.250 nan 0.000 0.496 48 L N 2.121 123.326 121.223 -0.030 0.000 2.453 48 L HA 0.241 4.581 4.340 0.000 0.000 0.272 48 L C 0.584 177.492 176.870 0.063 0.000 1.182 48 L CA 0.477 55.326 54.840 0.016 0.000 0.858 48 L CB 0.341 42.409 42.059 0.015 0.000 1.120 48 L HN 0.354 nan 8.230 nan 0.000 0.474 49 K N 2.178 122.647 120.400 0.115 0.000 2.395 49 K HA 0.469 4.790 4.320 0.000 0.000 0.245 49 K C -1.136 175.610 176.600 0.243 0.000 1.017 49 K CA -1.087 55.277 56.287 0.128 0.000 0.852 49 K CB 1.724 34.260 32.500 0.061 0.000 1.311 49 K HN 0.450 nan 8.250 nan 0.000 0.452 50 N N 0.884 119.681 118.700 0.161 0.000 2.392 50 N HA 0.249 4.989 4.740 0.000 0.000 0.283 50 N C -0.071 175.426 175.510 -0.021 0.000 1.003 50 N CA -0.214 52.874 53.050 0.063 0.000 0.892 50 N CB 2.029 40.564 38.487 0.080 0.000 1.193 50 N HN 0.217 nan 8.380 nan 0.000 0.487 51 V N 1.447 121.272 119.914 -0.148 0.000 3.945 51 V HA 0.169 4.289 4.120 0.000 0.000 0.196 51 V C 2.017 178.005 176.094 -0.177 0.000 1.110 51 V CA -0.032 62.241 62.300 -0.045 0.000 1.411 51 V CB -0.600 31.210 31.823 -0.022 0.000 1.707 51 V HN 0.456 nan 8.190 nan 0.000 0.477 52 L N 0.685 121.727 121.223 -0.302 0.000 2.291 52 L HA 0.207 4.547 4.340 0.000 0.000 0.214 52 L C 1.201 177.911 176.870 -0.265 0.000 1.120 52 L CA 0.747 55.339 54.840 -0.414 0.000 0.799 52 L CB -0.301 41.447 42.059 -0.519 0.000 0.925 52 L HN 0.417 nan 8.230 nan 0.000 0.446 53 A N -0.315 122.278 122.820 -0.380 0.000 2.309 53 A HA 0.175 4.495 4.320 0.000 0.000 0.298 53 A C 0.985 178.431 177.584 -0.230 0.000 1.165 53 A CA -0.422 51.399 52.037 -0.361 0.000 0.821 53 A CB 0.997 19.531 19.000 -0.777 0.000 1.102 53 A HN 0.213 nan 8.150 nan 0.000 0.500 54 E N 1.050 121.202 120.200 -0.081 0.000 2.076 54 E HA 0.033 4.383 4.350 0.000 0.000 0.190 54 E C 0.548 177.196 176.600 0.080 0.000 0.979 54 E CA 1.262 57.658 56.400 -0.007 0.000 0.807 54 E CB 0.131 29.831 29.700 0.001 0.000 0.761 54 E HN 0.896 nan 8.360 nan 0.000 0.454 55 S N -2.363 113.432 115.700 0.157 0.000 2.660 55 S HA 0.393 4.863 4.470 0.000 0.000 0.264 55 S C -1.342 173.522 174.600 0.440 0.000 1.131 55 S CA -0.750 57.623 58.200 0.289 0.000 0.846 55 S CB 0.778 64.059 63.200 0.134 0.000 1.151 55 S HN 0.298 nan 8.310 nan 0.000 0.486 56 Y N -1.551 118.897 120.300 0.247 0.000 2.689 56 Y HA 0.866 5.416 4.550 0.000 0.000 0.333 56 Y C -1.140 174.839 175.900 0.133 0.000 1.208 56 Y CA -0.930 57.311 58.100 0.234 0.000 1.055 56 Y CB 1.163 39.844 38.460 0.368 0.000 1.304 56 Y HN 0.837 nan 8.280 nan 0.000 0.455 57 T N 1.707 116.342 114.554 0.134 0.000 2.896 57 T HA 0.669 5.019 4.350 0.000 0.000 0.297 57 T C -1.848 172.874 174.700 0.036 0.000 1.108 57 T CA -0.747 61.332 62.100 -0.035 0.000 1.004 57 T CB 1.912 70.775 68.868 -0.007 0.000 1.159 57 T HN 0.890 nan 8.240 nan 0.000 0.499 58 V N 2.083 121.921 119.914 -0.127 0.000 2.888 58 V HA 0.702 4.822 4.120 0.000 0.000 0.309 58 V C -0.246 175.731 176.094 -0.194 0.000 1.114 58 V CA -0.643 61.468 62.300 -0.315 0.000 0.940 58 V CB 2.337 33.808 31.823 -0.586 0.000 1.021 58 V HN 1.136 nan 8.190 nan 0.000 0.426 59 S N 3.458 119.057 115.700 -0.168 0.000 2.600 59 S HA 0.225 4.695 4.470 0.000 0.000 0.265 59 S C 0.740 175.293 174.600 -0.079 0.000 1.325 59 S CA -0.073 58.074 58.200 -0.089 0.000 1.002 59 S CB 0.816 63.985 63.200 -0.052 0.000 0.921 59 S HN 0.792 nan 8.310 nan 0.000 0.554 60 D N 1.043 121.414 120.400 -0.049 0.000 2.265 60 D HA -0.125 4.516 4.640 0.000 0.000 0.208 60 D C 0.986 177.272 176.300 -0.023 0.000 0.977 60 D CA 1.402 55.381 54.000 -0.035 0.000 0.871 60 D CB -0.191 40.594 40.800 -0.024 0.000 0.925 60 D HN 0.837 nan 8.370 nan 0.000 0.485 61 D N -0.754 119.634 120.400 -0.019 0.000 2.340 61 D HA 0.067 4.707 4.640 0.000 0.000 0.217 61 D C 1.478 177.786 176.300 0.013 0.000 1.081 61 D CA 0.423 54.422 54.000 -0.000 0.000 0.842 61 D CB 0.130 40.933 40.800 0.005 0.000 0.934 61 D HN 0.117 nan 8.370 nan 0.000 0.511 62 G N 1.596 110.388 108.800 -0.014 0.000 2.212 62 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 62 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 62 G C 0.873 175.838 174.900 0.108 0.000 1.002 62 G CA 0.476 45.585 45.100 0.015 0.000 0.729 62 G HN 0.409 nan 8.290 nan 0.000 0.517 63 I N 0.350 120.956 120.570 0.060 0.000 3.462 63 I HA 0.114 4.284 4.170 0.000 0.000 0.290 63 I C 1.041 177.227 176.117 0.115 0.000 1.236 63 I CA 1.209 62.562 61.300 0.088 0.000 1.418 63 I CB -0.416 37.611 38.000 0.045 0.000 1.102 63 I HN 0.125 nan 8.210 nan 0.000 0.441 64 T N 1.479 116.070 114.554 0.062 0.000 2.786 64 T HA 0.456 4.806 4.350 0.000 0.000 0.283 64 T C -0.998 173.731 174.700 0.049 0.000 0.992 64 T CA -0.173 61.981 62.100 0.089 0.000 0.954 64 T CB 1.130 70.023 68.868 0.040 0.000 0.934 64 T HN -0.163 nan 8.240 nan 0.000 0.440 65 Y N 1.588 121.964 120.300 0.126 0.000 2.335 65 Y HA 0.459 5.010 4.550 0.000 0.000 0.338 65 Y C 0.699 176.723 175.900 0.208 0.000 0.977 65 Y CA -0.835 57.397 58.100 0.220 0.000 1.114 65 Y CB 1.771 40.413 38.460 0.302 0.000 1.182 65 Y HN 0.493 nan 8.280 nan 0.000 0.463 66 T N 3.999 118.745 114.554 0.320 0.000 2.842 66 T HA 0.467 4.817 4.350 0.000 0.000 0.308 66 T C -0.619 174.265 174.700 0.306 0.000 1.041 66 T CA -0.602 61.646 62.100 0.246 0.000 0.964 66 T CB 0.364 69.319 68.868 0.144 0.000 0.972 66 T HN 0.248 nan 8.240 nan 0.000 0.460 67 V N 3.653 123.743 119.914 0.293 0.000 2.427 67 V HA 0.506 4.626 4.120 0.000 0.000 0.286 67 V C 0.178 176.380 176.094 0.179 0.000 1.034 67 V CA -0.910 61.574 62.300 0.307 0.000 0.893 67 V CB 1.609 33.613 31.823 0.302 0.000 0.982 67 V HN 0.547 nan 8.190 nan 0.000 0.452 68 K N 4.067 124.566 120.400 0.164 0.000 2.185 68 K HA 0.646 4.966 4.320 0.000 0.000 0.269 68 K C -0.877 175.743 176.600 0.034 0.000 0.987 68 K CA -0.191 56.143 56.287 0.078 0.000 0.865 68 K CB 0.961 33.504 32.500 0.071 0.000 1.090 68 K HN 0.575 nan 8.250 nan 0.000 0.450 69 L N 3.267 124.481 121.223 -0.014 0.000 2.352 69 L HA 0.548 4.888 4.340 0.000 0.000 0.269 69 L C 0.571 177.401 176.870 -0.067 0.000 1.034 69 L CA -1.130 53.682 54.840 -0.048 0.000 0.806 69 L CB 1.468 43.451 42.059 -0.127 0.000 1.244 69 L HN 0.446 nan 8.230 nan 0.000 0.447 70 R N 1.086 121.537 120.500 -0.083 0.000 2.539 70 R HA 0.189 4.529 4.340 0.000 0.000 0.275 70 R C -0.382 175.849 176.300 -0.115 0.000 1.077 70 R CA -0.377 55.648 56.100 -0.125 0.000 1.097 70 R CB 0.860 31.002 30.300 -0.263 0.000 1.018 70 R HN 0.628 nan 8.270 nan 0.000 0.483 71 E N 0.334 120.478 120.200 -0.094 0.000 2.222 71 E HA 0.441 4.791 4.350 0.000 0.000 0.267 71 E C 0.217 176.779 176.600 -0.062 0.000 0.963 71 E CA -0.710 55.642 56.400 -0.080 0.000 0.837 71 E CB 1.529 31.194 29.700 -0.059 0.000 1.183 71 E HN 0.659 nan 8.360 nan 0.000 0.403 72 G N 1.495 110.268 108.800 -0.046 0.000 2.157 72 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 72 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 72 G C 0.099 174.993 174.900 -0.011 0.000 0.979 72 G CA 0.136 45.226 45.100 -0.017 0.000 0.650 72 G HN 0.509 nan 8.290 nan 0.000 0.529 73 I N 0.803 121.343 120.570 -0.050 0.000 2.472 73 I HA 0.411 4.581 4.170 0.000 0.000 0.290 73 I C 0.524 176.630 176.117 -0.019 0.000 1.016 73 I CA -0.136 61.114 61.300 -0.084 0.000 1.348 73 I CB 1.108 38.923 38.000 -0.307 0.000 1.417 73 I HN -0.068 nan 8.210 nan 0.000 0.521 74 K N 5.208 125.625 120.400 0.029 0.000 2.385 74 K HA 0.525 4.846 4.320 0.000 0.000 0.248 74 K C -1.229 175.440 176.600 0.116 0.000 0.955 74 K CA -0.777 55.566 56.287 0.094 0.000 0.816 74 K CB 2.299 34.929 32.500 0.216 0.000 1.250 74 K HN 0.220 nan 8.250 nan 0.000 0.434 75 F N 1.416 121.519 119.950 0.256 0.000 2.371 75 F HA 0.102 4.629 4.527 0.000 0.000 0.329 75 F C 1.853 177.716 175.800 0.104 0.000 1.107 75 F CA -0.170 57.942 58.000 0.186 0.000 1.137 75 F CB 0.905 39.995 39.000 0.151 0.000 1.214 75 F HN 0.518 nan 8.300 nan 0.000 0.536 76 Q N 0.492 120.299 119.800 0.011 0.000 2.449 76 Q HA -0.203 4.137 4.340 0.000 0.000 0.214 76 Q C 0.870 176.837 176.000 -0.055 0.000 0.986 76 Q CA 1.393 56.913 55.803 -0.473 0.000 0.893 76 Q CB -0.300 28.042 28.738 -0.660 0.000 0.940 76 Q HN 0.594 nan 8.270 nan 0.000 0.477 77 D N -2.116 118.351 120.400 0.111 0.000 2.368 77 D HA 0.115 4.755 4.640 0.000 0.000 0.218 77 D C 1.174 177.561 176.300 0.144 0.000 1.112 77 D CA 0.590 54.655 54.000 0.108 0.000 0.834 77 D CB 0.301 41.148 40.800 0.078 0.000 0.953 77 D HN 0.176 nan 8.370 nan 0.000 0.505 78 G N 0.513 109.438 108.800 0.210 0.000 2.358 78 G HA2 -0.313 3.647 3.960 0.000 0.000 0.224 78 G HA3 -0.313 3.647 3.960 0.000 0.000 0.224 78 G C 0.692 175.718 174.900 0.210 0.000 1.073 78 G CA 0.410 45.629 45.100 0.198 0.000 0.635 78 G HN 0.815 nan 8.290 nan 0.000 0.509 79 T N 0.342 115.034 114.554 0.230 0.000 2.791 79 T HA 0.440 4.790 4.350 0.000 0.000 0.323 79 T C -0.168 174.748 174.700 0.361 0.000 1.082 79 T CA 0.553 62.805 62.100 0.252 0.000 1.084 79 T CB 1.200 70.198 68.868 0.217 0.000 0.992 79 T HN 0.231 nan 8.240 nan 0.000 0.547 80 D N 0.463 121.038 120.400 0.292 0.000 2.225 80 D HA 0.338 4.978 4.640 0.000 0.000 0.249 80 D C -0.751 175.729 176.300 0.300 0.000 1.052 80 D CA -0.372 53.761 54.000 0.221 0.000 0.909 80 D CB 0.990 41.850 40.800 0.101 0.000 1.186 80 D HN 0.556 nan 8.370 nan 0.000 0.431 81 F N 3.128 123.013 119.950 -0.108 0.000 2.411 81 F HA 0.304 4.831 4.527 0.000 0.000 0.350 81 F C 0.110 175.863 175.800 -0.077 0.000 1.114 81 F CA -0.452 57.410 58.000 -0.230 0.000 1.135 81 F CB 0.097 38.680 39.000 -0.694 0.000 1.120 81 F HN 0.406 nan 8.300 nan 0.000 0.495 82 N N 3.446 121.656 118.700 -0.817 0.000 3.277 82 N HA 0.462 5.202 4.740 0.000 0.000 0.278 82 N C -0.085 175.104 175.510 -0.534 0.000 1.544 82 N CA -0.549 52.076 53.050 -0.708 0.000 0.869 82 N CB 1.039 39.353 38.487 -0.287 0.000 1.584 82 N HN 0.504 nan 8.380 nan 0.000 0.564 83 A N 0.293 122.924 122.820 -0.315 0.000 1.917 83 A HA -0.075 4.245 4.320 0.000 0.000 0.219 83 A C 2.311 179.840 177.584 -0.092 0.000 1.182 83 A CA 2.556 54.493 52.037 -0.166 0.000 0.633 83 A CB -1.416 17.527 19.000 -0.095 0.000 0.819 83 A HN 0.794 nan 8.150 nan 0.000 0.448 84 A N -0.278 122.494 122.820 -0.079 0.000 1.940 84 A HA 0.097 4.417 4.320 0.000 0.000 0.219 84 A C 2.492 180.072 177.584 -0.007 0.000 1.176 84 A CA 2.287 54.304 52.037 -0.033 0.000 0.631 84 A CB -0.963 18.022 19.000 -0.025 0.000 0.814 84 A HN 1.099 nan 8.150 nan 0.000 0.446 85 A N -0.684 122.142 122.820 0.010 0.000 1.873 85 A HA 0.045 4.365 4.320 0.000 0.000 0.215 85 A C 2.220 179.883 177.584 0.131 0.000 1.186 85 A CA 1.624 53.733 52.037 0.120 0.000 0.616 85 A CB -0.957 18.258 19.000 0.358 0.000 0.823 85 A HN 0.388 nan 8.150 nan 0.000 0.442 86 V N 0.602 120.577 119.914 0.103 0.000 2.287 86 V HA -0.313 3.807 4.120 0.000 0.000 0.248 86 V C 2.574 178.710 176.094 0.071 0.000 1.053 86 V CA 2.458 64.840 62.300 0.136 0.000 1.027 86 V CB -0.674 31.209 31.823 0.100 0.000 0.646 86 V HN 0.658 nan 8.190 nan 0.000 0.447 87 K N 0.068 120.489 120.400 0.035 0.000 2.032 87 K HA -0.232 4.088 4.320 0.000 0.000 0.209 87 K C 2.245 178.839 176.600 -0.011 0.000 1.048 87 K CA 1.711 58.008 56.287 0.016 0.000 0.927 87 K CB -0.374 32.129 32.500 0.005 0.000 0.712 87 K HN 0.429 nan 8.250 nan 0.000 0.441 88 A N 2.047 124.857 122.820 -0.017 0.000 1.873 88 A HA -0.245 4.075 4.320 0.000 0.000 0.218 88 A C 1.913 179.436 177.584 -0.101 0.000 1.193 88 A CA 1.993 53.998 52.037 -0.052 0.000 0.629 88 A CB -0.826 18.146 19.000 -0.047 0.000 0.826 88 A HN 0.450 nan 8.150 nan 0.000 0.447 89 N N -0.438 118.206 118.700 -0.093 0.000 2.043 89 N HA -0.142 4.598 4.740 0.000 0.000 0.193 89 N C 1.607 176.940 175.510 -0.295 0.000 1.037 89 N CA 1.632 54.556 53.050 -0.210 0.000 0.851 89 N CB -0.390 38.047 38.487 -0.084 0.000 1.027 89 N HN 0.298 nan 8.380 nan 0.000 0.422 90 L N 1.667 122.809 121.223 -0.136 0.000 2.056 90 L HA -0.114 4.226 4.340 0.000 0.000 0.207 90 L C 1.747 178.553 176.870 -0.108 0.000 1.078 90 L CA 1.533 56.310 54.840 -0.105 0.000 0.749 90 L CB -0.844 41.242 42.059 0.045 0.000 0.901 90 L HN 0.044 nan 8.230 nan 0.000 0.433 91 D N -1.081 119.269 120.400 -0.083 0.000 2.104 91 D HA -0.210 4.430 4.640 0.000 0.000 0.194 91 D C 2.386 178.621 176.300 -0.109 0.000 0.994 91 D CA 1.102 55.062 54.000 -0.067 0.000 0.830 91 D CB -0.041 40.726 40.800 -0.055 0.000 0.959 91 D HN 0.153 nan 8.370 nan 0.000 0.452 92 R N 0.376 120.769 120.500 -0.179 0.000 2.073 92 R HA -0.097 4.243 4.340 0.000 0.000 0.234 92 R C 2.063 178.203 176.300 -0.267 0.000 1.134 92 R CA 1.495 57.460 56.100 -0.225 0.000 0.952 92 R CB -0.231 29.898 30.300 -0.286 0.000 0.850 92 R HN 0.153 nan 8.270 nan 0.000 0.433 93 A N 0.659 123.237 122.820 -0.405 0.000 1.877 93 A HA -0.179 4.141 4.320 0.000 0.000 0.216 93 A C 2.196 179.763 177.584 -0.028 0.000 1.186 93 A CA 2.032 53.819 52.037 -0.416 0.000 0.620 93 A CB -0.702 17.744 19.000 -0.924 0.000 0.822 93 A HN 0.632 nan 8.150 nan 0.000 0.443 94 S N -0.306 115.412 115.700 0.029 0.000 2.453 94 S HA -0.062 4.408 4.470 0.000 0.000 0.231 94 S C 0.614 175.325 174.600 0.186 0.000 1.005 94 S CA 0.634 58.948 58.200 0.191 0.000 0.949 94 S CB -0.629 62.643 63.200 0.120 0.000 0.774 94 S HN 0.528 nan 8.310 nan 0.000 0.510 95 D N 3.903 124.325 120.400 0.037 0.000 2.382 95 D HA 0.165 4.805 4.640 0.000 0.000 0.259 95 D C -1.039 175.197 176.300 -0.107 0.000 1.224 95 D CA -1.803 52.184 54.000 -0.022 0.000 0.894 95 D CB 1.094 41.857 40.800 -0.061 0.000 1.127 95 D HN 0.104 nan 8.370 nan 0.000 0.487 96 P HA -0.113 nan 4.420 nan 0.000 0.226 96 P C 0.840 178.030 177.300 -0.184 0.000 1.153 96 P CA 0.483 63.367 63.100 -0.361 0.000 0.777 96 P CB 0.179 31.725 31.700 -0.257 0.000 0.794 97 A N 0.486 123.244 122.820 -0.102 0.000 2.125 97 A HA -0.135 4.185 4.320 0.000 0.000 0.219 97 A C 1.945 179.480 177.584 -0.081 0.000 1.156 97 A CA 1.181 53.192 52.037 -0.042 0.000 0.671 97 A CB -1.005 17.975 19.000 -0.033 0.000 0.794 97 A HN 0.152 nan 8.150 nan 0.000 0.459 98 N N 0.010 118.586 118.700 -0.208 0.000 2.422 98 N HA -0.018 4.722 4.740 0.000 0.000 0.181 98 N C -0.024 175.030 175.510 -0.759 0.000 1.080 98 N CA 0.893 53.691 53.050 -0.420 0.000 0.893 98 N CB -0.352 37.967 38.487 -0.280 0.000 0.973 98 N HN 0.853 nan 8.380 nan 0.000 0.456 99 H N -0.869 118.145 119.070 -0.094 0.000 2.415 99 H HA -0.173 4.383 4.556 0.000 0.000 0.323 99 H C -0.699 174.624 175.328 -0.008 0.000 1.035 99 H CA 0.256 56.264 56.048 -0.068 0.000 1.098 99 H CB -2.565 27.172 29.762 -0.040 0.000 1.575 99 H HN 0.195 nan 8.280 nan 0.000 0.387 100 L N 0.813 122.026 121.223 -0.016 0.000 2.326 100 L HA 0.176 4.517 4.340 0.000 0.000 0.278 100 L C 1.770 178.724 176.870 0.140 0.000 1.092 100 L CA -0.600 54.271 54.840 0.051 0.000 0.810 100 L CB 0.978 43.057 42.059 0.033 0.000 1.153 100 L HN 0.361 nan 8.230 nan 0.000 0.439 101 K N 1.536 122.014 120.400 0.130 0.000 2.127 101 K HA -0.157 4.163 4.320 0.000 0.000 0.208 101 K C 0.970 177.647 176.600 0.128 0.000 1.047 101 K CA 1.353 57.714 56.287 0.123 0.000 0.927 101 K CB -0.005 32.551 32.500 0.093 0.000 0.716 101 K HN 0.419 nan 8.250 nan 0.000 0.450 102 R N 0.278 120.872 120.500 0.157 0.000 2.568 102 R HA 0.027 4.367 4.340 0.000 0.000 0.288 102 R C 1.075 177.515 176.300 0.233 0.000 1.077 102 R CA 0.172 56.354 56.100 0.136 0.000 1.102 102 R CB -0.586 29.782 30.300 0.114 0.000 1.278 102 R HN 0.375 nan 8.270 nan 0.000 0.560 103 H N 1.760 120.923 119.070 0.155 0.000 2.353 103 H HA -0.091 4.465 4.556 0.000 0.000 0.298 103 H C 1.250 176.622 175.328 0.073 0.000 1.103 103 H CA 1.966 58.116 56.048 0.171 0.000 1.293 103 H CB 0.202 30.022 29.762 0.096 0.000 1.372 103 H HN 0.057 nan 8.280 nan 0.000 0.501 104 N N 0.297 118.879 118.700 -0.196 0.000 2.247 104 N HA -0.146 4.594 4.740 0.000 0.000 0.189 104 N C 1.801 177.055 175.510 -0.427 0.000 1.009 104 N CA 1.258 54.119 53.050 -0.315 0.000 0.872 104 N CB -0.257 38.134 38.487 -0.161 0.000 0.980 104 N HN 0.464 nan 8.380 nan 0.000 0.436 105 L N -1.036 119.877 121.223 -0.515 0.000 2.478 105 L HA -0.052 4.288 4.340 0.000 0.000 0.223 105 L C 0.783 177.038 176.870 -1.026 0.000 1.140 105 L CA 0.677 55.021 54.840 -0.828 0.000 0.842 105 L CB -0.110 41.295 42.059 -1.089 0.000 0.953 105 L HN 0.179 nan 8.230 nan 0.000 0.452 106 Y N -1.399 118.792 120.300 -0.182 0.000 2.432 106 Y HA 0.063 4.613 4.550 0.000 0.000 0.252 106 Y C 2.135 177.933 175.900 -0.170 0.000 1.097 106 Y CA -0.522 57.521 58.100 -0.094 0.000 1.250 106 Y CB 0.033 38.496 38.460 0.006 0.000 1.245 106 Y HN 0.022 nan 8.280 nan 0.000 0.522 107 K N 0.760 120.994 120.400 -0.277 0.000 2.218 107 K HA -0.253 4.067 4.320 0.000 0.000 0.205 107 K C 1.311 177.827 176.600 -0.140 0.000 1.046 107 K CA 1.956 58.101 56.287 -0.236 0.000 0.933 107 K CB -0.384 31.885 32.500 -0.385 0.000 0.728 107 K HN 0.310 nan 8.250 nan 0.000 0.454 108 N N 0.973 119.550 118.700 -0.206 0.000 2.521 108 N HA -0.007 4.733 4.740 0.000 0.000 0.188 108 N C -0.407 174.990 175.510 -0.187 0.000 1.146 108 N CA -0.056 52.867 53.050 -0.211 0.000 0.893 108 N CB 0.168 38.454 38.487 -0.334 0.000 0.975 108 N HN 0.236 nan 8.380 nan 0.000 0.451 109 I N 1.387 121.883 120.570 -0.123 0.000 2.301 109 I HA 0.085 4.255 4.170 0.000 0.000 0.292 109 I C 1.341 177.430 176.117 -0.047 0.000 1.046 109 I CA -0.578 60.658 61.300 -0.105 0.000 1.282 109 I CB 1.524 39.529 38.000 0.007 0.000 1.409 109 I HN 0.005 nan 8.210 nan 0.000 0.484 110 A N 7.456 130.243 122.820 -0.054 0.000 1.841 110 A HA -0.057 4.263 4.320 0.000 0.000 0.214 110 A C 0.796 178.378 177.584 -0.003 0.000 1.195 110 A CA 1.327 53.350 52.037 -0.022 0.000 0.611 110 A CB 0.044 19.033 19.000 -0.020 0.000 0.835 110 A HN 0.796 nan 8.150 nan 0.000 0.443 111 K N -3.357 117.044 120.400 0.001 0.000 2.578 111 K HA 0.621 4.941 4.320 0.000 0.000 0.287 111 K C -1.576 175.041 176.600 0.029 0.000 1.010 111 K CA -0.668 55.627 56.287 0.014 0.000 0.889 111 K CB 1.293 33.801 32.500 0.014 0.000 1.514 111 K HN -0.117 nan 8.250 nan 0.000 0.424 112 T N 1.118 115.692 114.554 0.034 0.000 2.881 112 T HA 0.304 4.654 4.350 0.000 0.000 0.291 112 T C -1.358 173.365 174.700 0.038 0.000 0.990 112 T CA -0.719 61.412 62.100 0.051 0.000 0.976 112 T CB 1.225 70.127 68.868 0.057 0.000 0.970 112 T HN 0.536 nan 8.240 nan 0.000 0.438 113 E N 1.608 121.835 120.200 0.045 0.000 2.183 113 E HA 0.606 4.956 4.350 0.000 0.000 0.271 113 E C -0.556 176.061 176.600 0.029 0.000 0.919 113 E CA -0.952 55.467 56.400 0.032 0.000 0.781 113 E CB 1.789 31.508 29.700 0.032 0.000 1.140 113 E HN 0.660 nan 8.360 nan 0.000 0.402 114 A N 5.039 127.867 122.820 0.013 0.000 2.774 114 A HA 0.142 4.462 4.320 0.000 0.000 0.326 114 A C 1.037 178.620 177.584 -0.000 0.000 1.478 114 A CA -0.370 51.667 52.037 0.001 0.000 1.099 114 A CB -0.402 18.590 19.000 -0.013 0.000 1.148 114 A HN 0.570 nan 8.150 nan 0.000 0.519 115 I N 1.067 121.642 120.570 0.008 0.000 2.091 115 I HA -0.152 4.018 4.170 0.000 0.000 0.239 115 I C 0.851 176.966 176.117 -0.004 0.000 1.061 115 I CA 1.761 63.066 61.300 0.008 0.000 1.317 115 I CB -1.291 36.720 38.000 0.017 0.000 1.031 115 I HN 0.803 nan 8.210 nan 0.000 0.401 116 D N -2.609 117.783 120.400 -0.013 0.000 2.609 116 D HA 0.273 4.913 4.640 0.000 0.000 0.239 116 D C -2.425 173.848 176.300 -0.045 0.000 1.229 116 D CA -1.729 52.257 54.000 -0.023 0.000 0.808 116 D CB 1.110 41.899 40.800 -0.017 0.000 1.448 116 D HN -0.273 nan 8.370 nan 0.000 0.433 117 P HA -0.215 nan 4.420 nan 0.000 0.219 117 P C 0.868 178.092 177.300 -0.125 0.000 1.149 117 P CA 2.370 65.416 63.100 -0.089 0.000 0.835 117 P CB 0.040 31.697 31.700 -0.073 0.000 0.778 118 T N -8.229 106.272 114.554 -0.089 0.000 3.040 118 T HA 0.179 4.530 4.350 0.000 0.000 0.266 118 T C 0.384 175.053 174.700 -0.051 0.000 1.005 118 T CA -0.124 61.922 62.100 -0.090 0.000 0.906 118 T CB -0.258 68.572 68.868 -0.064 0.000 1.082 118 T HN -0.137 nan 8.240 nan 0.000 0.531 119 T N 2.266 116.800 114.554 -0.032 0.000 2.809 119 T HA 0.655 5.005 4.350 0.000 0.000 0.284 119 T C -0.787 173.922 174.700 0.016 0.000 0.992 119 T CA -0.490 61.613 62.100 0.006 0.000 0.957 119 T CB 1.900 70.777 68.868 0.015 0.000 0.942 119 T HN 0.107 nan 8.240 nan 0.000 0.439 120 V N 3.479 123.423 119.914 0.050 0.000 2.555 120 V HA 0.608 4.728 4.120 0.000 0.000 0.302 120 V C -0.103 176.060 176.094 0.114 0.000 1.038 120 V CA -0.975 61.367 62.300 0.070 0.000 0.887 120 V CB 2.052 33.923 31.823 0.080 0.000 0.991 120 V HN 0.741 nan 8.190 nan 0.000 0.434 121 K N 4.665 125.128 120.400 0.106 0.000 2.502 121 K HA 0.654 4.974 4.320 0.000 0.000 0.254 121 K C -1.506 175.173 176.600 0.132 0.000 0.947 121 K CA -0.503 55.859 56.287 0.125 0.000 0.834 121 K CB 1.248 33.800 32.500 0.087 0.000 1.112 121 K HN 0.675 nan 8.250 nan 0.000 0.427 122 I N 3.405 124.087 120.570 0.187 0.000 2.377 122 I HA 0.243 4.413 4.170 0.000 0.000 0.293 122 I C 0.101 176.296 176.117 0.129 0.000 0.987 122 I CA -0.800 60.596 61.300 0.160 0.000 1.185 122 I CB 2.037 40.175 38.000 0.230 0.000 1.341 122 I HN 0.628 nan 8.210 nan 0.000 0.455 123 T N 5.256 119.840 114.554 0.050 0.000 2.841 123 T HA 0.705 5.055 4.350 0.000 0.000 0.283 123 T C -0.511 174.159 174.700 -0.050 0.000 1.000 123 T CA -0.725 61.394 62.100 0.031 0.000 0.977 123 T CB 1.187 70.074 68.868 0.032 0.000 0.979 123 T HN 0.354 nan 8.240 nan 0.000 0.446 124 L N 2.572 123.757 121.223 -0.063 0.000 2.400 124 L HA 0.539 4.880 4.340 0.000 0.000 0.264 124 L C 1.643 178.477 176.870 -0.061 0.000 1.061 124 L CA -1.139 53.623 54.840 -0.130 0.000 0.799 124 L CB 0.959 42.923 42.059 -0.159 0.000 1.240 124 L HN 0.741 nan 8.230 nan 0.000 0.461 125 K N -0.360 119.997 120.400 -0.072 0.000 2.211 125 K HA 0.099 4.419 4.320 0.000 0.000 0.201 125 K C -0.050 176.540 176.600 -0.018 0.000 1.052 125 K CA 0.538 56.802 56.287 -0.039 0.000 0.973 125 K CB 0.316 32.787 32.500 -0.047 0.000 0.766 125 K HN 0.396 nan 8.250 nan 0.000 0.466 126 Q N -0.509 119.282 119.800 -0.015 0.000 2.462 126 Q HA 0.364 4.704 4.340 0.000 0.000 0.285 126 Q C -2.820 173.226 176.000 0.076 0.000 1.035 126 Q CA -2.402 53.418 55.803 0.027 0.000 0.799 126 Q CB 1.635 30.389 28.738 0.027 0.000 1.452 126 Q HN -0.167 nan 8.270 nan 0.000 0.404 127 P HA 0.200 nan 4.420 nan 0.000 0.269 127 P C -0.896 176.588 177.300 0.306 0.000 1.215 127 P CA 0.168 63.373 63.100 0.175 0.000 0.780 127 P CB 0.267 32.042 31.700 0.124 0.000 0.898 128 F N 1.337 121.359 119.950 0.119 0.000 3.483 128 F HA 0.120 4.647 4.527 0.000 0.000 0.402 128 F C 0.844 176.776 175.800 0.219 0.000 1.202 128 F CA -0.294 57.785 58.000 0.131 0.000 1.337 128 F CB -0.051 38.993 39.000 0.073 0.000 2.157 128 F HN 0.239 nan 8.300 nan 0.000 0.723 129 S N 1.668 117.353 115.700 -0.026 0.000 2.571 129 S HA -0.035 4.435 4.470 0.000 0.000 0.245 129 S C 1.584 176.153 174.600 -0.052 0.000 0.976 129 S CA 0.845 59.072 58.200 0.044 0.000 0.954 129 S CB -0.105 63.111 63.200 0.026 0.000 0.756 129 S HN 0.664 nan 8.310 nan 0.000 0.535 130 A N 0.042 122.612 122.820 -0.417 0.000 2.308 130 A HA 0.429 4.749 4.320 0.000 0.000 0.217 130 A C 1.309 178.857 177.584 -0.060 0.000 1.216 130 A CA -0.331 51.514 52.037 -0.320 0.000 0.864 130 A CB -0.730 17.924 19.000 -0.577 0.000 0.902 130 A HN 0.485 nan 8.150 nan 0.000 0.499 131 F N 0.577 120.494 119.950 -0.056 0.000 2.161 131 F HA -0.200 4.327 4.527 0.000 0.000 0.300 131 F C 1.673 177.355 175.800 -0.197 0.000 1.089 131 F CA 1.578 59.557 58.000 -0.035 0.000 1.282 131 F CB -0.190 38.653 39.000 -0.261 0.000 1.010 131 F HN 0.291 nan 8.300 nan 0.000 0.485 132 I N 0.941 121.324 120.570 -0.312 0.000 2.208 132 I HA -0.331 3.839 4.170 0.000 0.000 0.245 132 I C 2.154 178.015 176.117 -0.426 0.000 1.097 132 I CA 1.731 62.706 61.300 -0.541 0.000 1.363 132 I CB -0.812 36.939 38.000 -0.415 0.000 1.051 132 I HN 0.137 nan 8.210 nan 0.000 0.413 133 N N 0.524 119.089 118.700 -0.226 0.000 2.223 133 N HA -0.129 4.612 4.740 0.000 0.000 0.185 133 N C 1.982 177.420 175.510 -0.120 0.000 1.016 133 N CA 1.720 54.690 53.050 -0.133 0.000 0.863 133 N CB -0.206 38.251 38.487 -0.051 0.000 0.983 133 N HN 0.446 nan 8.380 nan 0.000 0.429 134 I N 1.097 121.555 120.570 -0.186 0.000 2.315 134 I HA -0.185 3.986 4.170 0.000 0.000 0.248 134 I C 1.991 177.984 176.117 -0.206 0.000 1.117 134 I CA 0.705 61.890 61.300 -0.193 0.000 1.404 134 I CB -0.106 37.750 38.000 -0.239 0.000 1.071 134 I HN 0.052 nan 8.210 nan 0.000 0.419 135 L N 0.410 121.406 121.223 -0.377 0.000 2.291 135 L HA -0.087 4.253 4.340 0.000 0.000 0.214 135 L C 2.416 179.288 176.870 0.004 0.000 1.120 135 L CA 0.778 55.499 54.840 -0.200 0.000 0.799 135 L CB -0.511 41.394 42.059 -0.257 0.000 0.925 135 L HN 0.221 nan 8.230 nan 0.000 0.446 136 A N -1.859 120.941 122.820 -0.033 0.000 2.275 136 A HA -0.038 4.283 4.320 0.000 0.000 0.212 136 A C 0.686 178.273 177.584 0.005 0.000 1.201 136 A CA -0.150 51.904 52.037 0.029 0.000 0.843 136 A CB -0.615 18.380 19.000 -0.009 0.000 0.873 136 A HN 0.395 nan 8.150 nan 0.000 0.492 137 H N 1.011 120.027 119.070 -0.090 0.000 2.764 137 H HA 0.184 4.740 4.556 0.000 0.000 0.341 137 H C -1.269 173.996 175.328 -0.105 0.000 1.072 137 H CA -1.115 54.871 56.048 -0.103 0.000 1.444 137 H CB 1.177 30.862 29.762 -0.129 0.000 1.458 137 H HN 0.041 nan 8.280 nan 0.000 0.572 138 P HA -0.223 nan 4.420 nan 0.000 0.222 138 P C 0.727 178.039 177.300 0.020 0.000 1.142 138 P CA 1.514 64.589 63.100 -0.042 0.000 0.788 138 P CB 0.089 31.707 31.700 -0.136 0.000 0.767 139 A N -0.001 122.958 122.820 0.231 0.000 1.929 139 A HA -0.029 4.291 4.320 0.000 0.000 0.216 139 A C 1.503 178.704 177.584 -0.638 0.000 1.176 139 A CA 1.219 53.159 52.037 -0.162 0.000 0.628 139 A CB -1.537 17.353 19.000 -0.183 0.000 0.816 139 A HN 0.211 nan 8.150 nan 0.000 0.444 140 T N 1.794 116.155 114.554 -0.322 0.000 4.475 140 T HA 0.521 4.871 4.350 0.000 0.000 0.254 140 T C 0.430 175.002 174.700 -0.213 0.000 1.160 140 T CA 0.275 62.183 62.100 -0.320 0.000 1.091 140 T CB -0.482 68.442 68.868 0.094 0.000 1.377 140 T HN 0.512 nan 8.240 nan 0.000 1.057 144 S N 4.925 120.297 115.700 -0.546 0.000 2.555 144 S HA 0.168 4.638 4.470 0.000 0.000 0.293 144 S C -1.659 172.631 174.600 -0.517 0.000 1.248 144 S CA -0.491 56.996 58.200 -1.189 0.000 1.096 144 S CB 0.639 63.414 63.200 -0.708 0.000 0.881 144 S HN 0.382 nan 8.310 nan 0.000 0.498 145 P HA -0.080 nan 4.420 nan 0.000 0.218 145 P C 1.315 178.520 177.300 -0.158 0.000 1.148 145 P CA 1.515 64.497 63.100 -0.196 0.000 0.822 145 P CB 0.006 31.634 31.700 -0.119 0.000 0.784 146 A N -0.200 122.513 122.820 -0.178 0.000 1.930 146 A HA -0.055 4.265 4.320 0.000 0.000 0.217 146 A C 2.277 179.774 177.584 -0.144 0.000 1.175 146 A CA 1.824 53.780 52.037 -0.134 0.000 0.627 146 A CB -1.485 17.450 19.000 -0.109 0.000 0.815 146 A HN 0.192 nan 8.150 nan 0.000 0.443 147 A N 0.007 122.754 122.820 -0.122 0.000 1.898 147 A HA -0.027 4.293 4.320 0.000 0.000 0.216 147 A C 2.126 179.730 177.584 0.033 0.000 1.181 147 A CA 1.402 53.433 52.037 -0.010 0.000 0.620 147 A CB -0.635 18.445 19.000 0.133 0.000 0.819 147 A HN 0.467 nan 8.150 nan 0.000 0.442 148 L N -0.745 120.470 121.223 -0.013 0.000 2.043 148 L HA -0.243 4.097 4.340 0.000 0.000 0.212 148 L C 2.690 179.547 176.870 -0.022 0.000 1.075 148 L CA 2.038 56.873 54.840 -0.009 0.000 0.752 148 L CB -0.491 41.528 42.059 -0.066 0.000 0.891 148 L HN 0.623 nan 8.230 nan 0.000 0.432 149 E N 0.381 120.540 120.200 -0.067 0.000 2.076 149 E HA -0.222 4.128 4.350 0.000 0.000 0.190 149 E C 2.254 178.792 176.600 -0.104 0.000 0.979 149 E CA 0.765 57.120 56.400 -0.074 0.000 0.807 149 E CB 0.170 29.821 29.700 -0.082 0.000 0.761 149 E HN 0.302 nan 8.360 nan 0.000 0.454 150 K N -0.292 119.987 120.400 -0.201 0.000 2.001 150 K HA -0.146 4.174 4.320 0.000 0.000 0.208 150 K C 1.800 178.233 176.600 -0.278 0.000 1.048 150 K CA 1.446 57.533 56.287 -0.333 0.000 0.932 150 K CB -0.128 32.002 32.500 -0.617 0.000 0.715 150 K HN 0.231 nan 8.250 nan 0.000 0.437 151 Y N 0.107 120.422 120.300 0.025 0.000 2.448 151 Y HA 0.086 4.636 4.550 0.000 0.000 0.289 151 Y C 1.710 177.665 175.900 0.091 0.000 1.114 151 Y CA 0.066 58.219 58.100 0.087 0.000 1.235 151 Y CB -0.080 38.490 38.460 0.183 0.000 1.045 151 Y HN 0.391 nan 8.280 nan 0.000 0.554 152 G N 1.355 110.261 108.800 0.176 0.000 2.651 152 G HA2 -0.403 3.557 3.960 0.000 0.000 0.315 152 G HA3 -0.403 3.557 3.960 0.000 0.000 0.315 152 G C 1.015 175.995 174.900 0.134 0.000 1.258 152 G CA 0.708 45.873 45.100 0.109 0.000 1.002 152 G HN 0.235 nan 8.290 nan 0.000 0.551 153 K N 1.693 122.164 120.400 0.117 0.000 2.519 153 K HA -0.016 4.304 4.320 0.000 0.000 0.196 153 K C 1.828 178.546 176.600 0.196 0.000 1.041 153 K CA 1.348 57.709 56.287 0.122 0.000 0.954 153 K CB -0.059 32.509 32.500 0.112 0.000 0.774 153 K HN 0.735 nan 8.250 nan 0.000 0.480 154 E N 0.165 120.530 120.200 0.276 0.000 2.476 154 E HA 0.020 4.370 4.350 0.000 0.000 0.196 154 E C 1.254 178.078 176.600 0.373 0.000 1.029 154 E CA -0.208 56.447 56.400 0.425 0.000 0.896 154 E CB -0.010 29.969 29.700 0.465 0.000 1.012 154 E HN 0.061 nan 8.360 nan 0.000 0.475 155 I N 1.232 121.953 120.570 0.252 0.000 2.399 155 I HA -0.158 4.012 4.170 0.000 0.000 0.254 155 I C 2.031 178.161 176.117 0.022 0.000 1.146 155 I CA 1.346 62.748 61.300 0.171 0.000 1.412 155 I CB -0.247 37.840 38.000 0.145 0.000 1.076 155 I HN 0.069 nan 8.210 nan 0.000 0.432 156 G N -0.891 107.875 108.800 -0.057 0.000 2.559 156 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 156 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 156 G C 1.240 175.939 174.900 -0.335 0.000 1.126 156 G CA 0.591 45.555 45.100 -0.227 0.000 0.778 156 G HN 0.473 nan 8.290 nan 0.000 0.543 157 F N -1.560 118.278 119.950 -0.186 0.000 2.678 157 F HA 0.344 4.871 4.527 0.000 0.000 0.291 157 F C 0.131 175.482 175.800 -0.748 0.000 1.123 157 F CA -0.353 57.403 58.000 -0.408 0.000 1.395 157 F CB 0.479 38.922 39.000 -0.928 0.000 1.121 157 F HN 0.037 nan 8.300 nan 0.000 0.592 158 Y N 1.529 121.745 120.300 -0.140 0.000 2.584 158 Y HA 0.336 4.887 4.550 0.000 0.000 0.358 158 Y C -2.550 173.070 175.900 -0.467 0.000 1.028 158 Y CA -3.276 54.557 58.100 -0.445 0.000 1.148 158 Y CB -0.362 37.477 38.460 -1.034 0.000 1.126 158 Y HN -0.210 nan 8.280 nan 0.000 0.658 159 P HA 0.064 nan 4.420 nan 0.000 0.268 159 P C -0.361 176.697 177.300 -0.402 0.000 1.205 159 P CA 0.201 63.019 63.100 -0.470 0.000 0.771 159 P CB 2.281 33.258 31.700 -1.205 0.000 0.858 160 V N 2.932 122.795 119.914 -0.084 0.000 2.498 160 V HA 0.535 4.655 4.120 0.000 0.000 0.283 160 V C 0.683 176.930 176.094 0.256 0.000 1.015 160 V CA -0.230 62.084 62.300 0.024 0.000 0.867 160 V CB 1.322 33.220 31.823 0.126 0.000 1.025 160 V HN 0.875 nan 8.190 nan 0.000 0.441 161 G N 2.423 111.348 108.800 0.208 0.000 3.212 161 G HA2 0.566 4.526 3.960 0.000 0.000 0.188 161 G HA3 0.566 4.526 3.960 0.000 0.000 0.188 161 G C 0.735 175.918 174.900 0.472 0.000 1.254 161 G CA 0.460 45.902 45.100 0.570 0.000 0.957 161 G HN 0.593 nan 8.290 nan 0.000 0.596 162 T N -2.480 112.303 114.554 0.382 0.000 3.001 162 T HA 0.361 4.711 4.350 0.000 0.000 0.251 162 T C 1.354 176.371 174.700 0.527 0.000 1.040 162 T CA 0.821 63.093 62.100 0.287 0.000 0.985 162 T CB 0.032 68.851 68.868 -0.083 0.000 1.011 162 T HN 0.846 nan 8.240 nan 0.000 0.509 163 G N 2.875 111.909 108.800 0.390 0.000 2.794 163 G HA2 0.303 4.263 3.960 0.000 0.000 0.249 163 G HA3 0.303 4.263 3.960 0.000 0.000 0.249 163 G C -0.986 173.939 174.900 0.042 0.000 1.236 163 G CA -0.668 44.594 45.100 0.271 0.000 0.880 163 G HN 0.173 nan 8.290 nan 0.000 0.586 164 P HA -0.012 nan 4.420 nan 0.000 0.226 164 P C -0.569 176.333 177.300 -0.663 0.000 1.153 164 P CA 1.096 63.533 63.100 -1.106 0.000 0.777 164 P CB 0.138 31.052 31.700 -1.310 0.000 0.794 165 Y N -0.494 119.779 120.300 -0.045 0.000 2.462 165 Y HA 0.444 4.995 4.550 0.000 0.000 0.346 165 Y C 0.814 176.784 175.900 0.117 0.000 0.976 165 Y CA -1.148 56.976 58.100 0.040 0.000 1.044 165 Y CB 1.569 40.013 38.460 -0.027 0.000 1.230 165 Y HN -0.249 nan 8.280 nan 0.000 0.455 166 E N 1.512 121.883 120.200 0.286 0.000 2.227 166 E HA 0.397 4.747 4.350 0.000 0.000 0.268 166 E C -1.300 175.506 176.600 0.343 0.000 0.990 166 E CA -1.254 55.279 56.400 0.220 0.000 0.856 166 E CB 1.880 31.638 29.700 0.098 0.000 1.159 166 E HN 0.440 nan 8.360 nan 0.000 0.401 167 L N 1.903 123.292 121.223 0.277 0.000 2.380 167 L HA 0.057 4.397 4.340 0.000 0.000 0.273 167 L C 0.530 177.528 176.870 0.214 0.000 1.138 167 L CA 0.740 55.743 54.840 0.272 0.000 0.832 167 L CB 0.736 42.830 42.059 0.059 0.000 1.124 167 L HN 0.600 nan 8.230 nan 0.000 0.454 168 D N 1.593 122.133 120.400 0.234 0.000 2.431 168 D HA 0.059 4.699 4.640 0.000 0.000 0.235 168 D C -0.286 176.144 176.300 0.217 0.000 0.980 168 D CA 0.826 54.949 54.000 0.205 0.000 0.912 168 D CB 0.855 41.774 40.800 0.198 0.000 1.056 168 D HN 0.589 nan 8.370 nan 0.000 0.494 169 T N -0.837 113.873 114.554 0.261 0.000 3.168 169 T HA 0.278 4.628 4.350 0.000 0.000 0.373 169 T C -2.634 172.269 174.700 0.337 0.000 1.681 169 T CA -0.635 61.629 62.100 0.273 0.000 1.135 169 T CB 0.406 69.428 68.868 0.256 0.000 1.477 169 T HN 0.032 nan 8.240 nan 0.000 0.480 170 W N 5.340 126.676 121.300 0.059 0.000 2.338 170 W HA 0.586 5.246 4.660 0.000 0.000 0.315 170 W C -1.007 175.458 176.519 -0.090 0.000 1.005 170 W CA -1.453 55.898 57.345 0.009 0.000 1.380 170 W CB 0.216 29.693 29.460 0.028 0.000 1.235 170 W HN 0.615 nan 8.180 nan 0.000 0.409 171 N N 4.907 123.600 118.700 -0.011 0.000 2.555 171 N HA 0.026 4.766 4.740 0.000 0.000 0.244 171 N C 0.301 175.647 175.510 -0.273 0.000 1.114 171 N CA 0.086 52.956 53.050 -0.299 0.000 0.963 171 N CB 0.355 38.420 38.487 -0.702 0.000 1.276 171 N HN 0.254 nan 8.380 nan 0.000 0.510 172 Q N 0.423 119.949 119.800 -0.456 0.000 2.375 172 Q HA -0.133 4.207 4.340 0.000 0.000 0.344 172 Q C 0.779 176.666 176.000 -0.188 0.000 1.169 172 Q CA 1.197 56.719 55.803 -0.469 0.000 1.035 172 Q CB -0.012 28.461 28.738 -0.441 0.000 1.222 172 Q HN 0.938 nan 8.270 nan 0.000 0.412 173 T N -1.331 113.172 114.554 -0.085 0.000 4.386 173 T HA -0.220 4.130 4.350 0.000 0.000 0.320 173 T C -0.130 174.552 174.700 -0.031 0.000 0.916 173 T CA 1.608 63.682 62.100 -0.044 0.000 2.028 173 T CB -0.885 67.948 68.868 -0.059 0.000 1.935 173 T HN 0.672 nan 8.240 nan 0.000 0.894 174 D N -0.421 119.982 120.400 0.005 0.000 2.921 174 D HA 0.516 5.157 4.640 0.000 0.000 0.329 174 D C 0.170 176.553 176.300 0.139 0.000 1.293 174 D CA -0.518 53.489 54.000 0.012 0.000 0.964 174 D CB 0.383 41.115 40.800 -0.113 0.000 1.435 174 D HN 0.275 nan 8.370 nan 0.000 0.548 175 F N 0.307 120.409 119.950 0.253 0.000 2.589 175 F HA 0.400 4.927 4.527 0.000 0.000 0.352 175 F C -0.095 175.975 175.800 0.449 0.000 1.168 175 F CA -0.544 57.660 58.000 0.340 0.000 1.353 175 F CB -0.047 39.079 39.000 0.209 0.000 1.116 175 F HN -0.141 nan 8.300 nan 0.000 0.608 176 V N 3.510 123.813 119.914 0.648 0.000 2.409 176 V HA 0.343 4.463 4.120 0.000 0.000 0.291 176 V C -0.249 176.127 176.094 0.471 0.000 1.020 176 V CA -1.013 61.508 62.300 0.369 0.000 0.848 176 V CB 1.349 33.127 31.823 -0.075 0.000 0.990 176 V HN 0.861 nan 8.190 nan 0.000 0.430 177 K N 4.332 124.996 120.400 0.439 0.000 2.244 177 K HA 0.754 5.074 4.320 0.000 0.000 0.260 177 K C -0.956 175.784 176.600 0.233 0.000 0.951 177 K CA -0.551 55.919 56.287 0.306 0.000 0.826 177 K CB 1.920 34.603 32.500 0.306 0.000 1.108 177 K HN 0.600 nan 8.250 nan 0.000 0.433 178 V N 1.381 121.380 119.914 0.142 0.000 2.495 178 V HA 0.595 4.715 4.120 0.000 0.000 0.298 178 V C -0.961 175.246 176.094 0.188 0.000 1.031 178 V CA -0.897 61.502 62.300 0.164 0.000 0.871 178 V CB 1.242 33.101 31.823 0.060 0.000 0.988 178 V HN 0.856 nan 8.190 nan 0.000 0.432 179 K N 2.970 123.523 120.400 0.254 0.000 2.156 179 K HA 0.552 4.872 4.320 0.000 0.000 0.254 179 K C -0.337 176.432 176.600 0.282 0.000 0.950 179 K CA -0.914 55.518 56.287 0.243 0.000 0.849 179 K CB 2.196 34.799 32.500 0.172 0.000 1.100 179 K HN 0.745 nan 8.250 nan 0.000 0.434 180 K N 2.876 123.395 120.400 0.198 0.000 2.491 180 K HA -0.080 4.240 4.320 0.000 0.000 0.279 180 K C -1.113 175.559 176.600 0.121 0.000 1.026 180 K CA -0.058 56.249 56.287 0.034 0.000 1.070 180 K CB 0.180 32.676 32.500 -0.006 0.000 0.887 180 K HN 0.687 nan 8.250 nan 0.000 0.481 181 F N 4.911 124.784 119.950 -0.130 0.000 2.404 181 F HA 0.257 4.784 4.527 0.000 0.000 0.359 181 F C 0.973 176.773 175.800 0.001 0.000 1.134 181 F CA -0.690 57.297 58.000 -0.021 0.000 1.160 181 F CB 0.781 39.779 39.000 -0.003 0.000 1.186 181 F HN 0.749 nan 8.300 nan 0.000 0.526 182 A N 4.237 127.071 122.820 0.024 0.000 2.019 182 A HA -0.062 4.258 4.320 0.000 0.000 0.219 182 A C 2.042 179.373 177.584 -0.423 0.000 1.164 182 A CA 1.498 53.447 52.037 -0.147 0.000 0.644 182 A CB -0.904 18.088 19.000 -0.013 0.000 0.805 182 A HN 0.906 nan 8.150 nan 0.000 0.449 183 G N -2.222 105.984 108.800 -0.990 0.000 3.314 183 G HA2 0.245 4.205 3.960 0.000 0.000 0.238 183 G HA3 0.245 4.205 3.960 0.000 0.000 0.238 183 G C 0.229 174.392 174.900 -1.227 0.000 1.184 183 G CA -0.361 44.132 45.100 -1.012 0.000 0.806 183 G HN 0.378 nan 8.290 nan 0.000 0.536 184 Y N 1.962 121.470 120.300 -1.321 0.000 2.702 184 Y HA 0.004 4.554 4.550 0.000 0.000 0.336 184 Y C 1.541 177.289 175.900 -0.253 0.000 1.235 184 Y CA -1.525 56.240 58.100 -0.558 0.000 1.492 184 Y CB 0.438 38.669 38.460 -0.382 0.000 1.308 184 Y HN 0.418 nan 8.280 nan 0.000 0.589 185 W N 4.105 125.015 121.300 -0.650 0.000 2.721 185 W HA 0.036 4.696 4.660 0.000 0.000 0.245 185 W C -0.868 175.297 176.519 -0.590 0.000 1.276 185 W CA 0.110 57.138 57.345 -0.529 0.000 1.342 185 W CB -0.389 28.843 29.460 -0.380 0.000 1.135 185 W HN 0.531 nan 8.180 nan 0.000 0.654 186 Q N 1.638 120.612 119.800 -1.375 0.000 2.394 186 Q HA 0.292 4.632 4.340 0.000 0.000 0.259 186 Q C -2.326 173.416 176.000 -0.431 0.000 1.021 186 Q CA -2.254 52.985 55.803 -0.940 0.000 0.805 186 Q CB 1.622 29.646 28.738 -1.190 0.000 1.226 186 Q HN -0.278 nan 8.270 nan 0.000 0.476 187 P HA -0.082 nan 4.420 nan 0.000 0.260 187 P C 0.626 177.856 177.300 -0.117 0.000 1.172 187 P CA 1.132 64.141 63.100 -0.151 0.000 0.760 187 P CB 0.477 32.110 31.700 -0.112 0.000 0.773 188 G N 2.035 110.783 108.800 -0.088 0.000 2.179 188 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 188 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 188 G C -0.180 174.684 174.900 -0.059 0.000 0.977 188 G CA -0.306 44.754 45.100 -0.066 0.000 0.641 188 G HN 0.476 nan 8.290 nan 0.000 0.533 189 L N 1.440 122.633 121.223 -0.051 0.000 2.370 189 L HA 0.577 4.917 4.340 0.000 0.000 0.266 189 L C -1.924 174.912 176.870 -0.056 0.000 1.002 189 L CA -2.389 52.428 54.840 -0.038 0.000 0.818 189 L CB 2.564 44.626 42.059 0.005 0.000 1.325 189 L HN -0.063 nan 8.230 nan 0.000 0.418 190 P HA 0.206 nan 4.420 nan 0.000 0.278 190 P C -0.595 176.646 177.300 -0.099 0.000 1.266 190 P CA -0.501 62.468 63.100 -0.218 0.000 0.807 190 P CB 1.445 32.876 31.700 -0.448 0.000 1.094 191 K N -0.175 120.208 120.400 -0.029 0.000 2.262 191 K HA 0.198 4.518 4.320 0.000 0.000 0.200 191 K C 0.995 177.605 176.600 0.016 0.000 1.049 191 K CA 0.443 56.726 56.287 -0.007 0.000 0.979 191 K CB -0.345 32.159 32.500 0.007 0.000 0.773 191 K HN 0.452 nan 8.250 nan 0.000 0.474 192 L N 1.788 123.050 121.223 0.066 0.000 2.418 192 L HA 0.080 4.420 4.340 0.000 0.000 0.265 192 L C 1.046 177.980 176.870 0.107 0.000 1.143 192 L CA -0.258 54.640 54.840 0.097 0.000 0.809 192 L CB 0.528 42.682 42.059 0.159 0.000 1.124 192 L HN -0.020 nan 8.230 nan 0.000 0.456 193 D N -0.032 120.413 120.400 0.075 0.000 2.271 193 D HA 0.017 4.658 4.640 0.000 0.000 0.206 193 D C 0.499 176.872 176.300 0.122 0.000 0.967 193 D CA 0.716 54.759 54.000 0.071 0.000 0.867 193 D CB 0.614 41.434 40.800 0.033 0.000 0.960 193 D HN 0.598 nan 8.370 nan 0.000 0.509 194 S N -0.732 115.032 115.700 0.108 0.000 2.597 194 S HA 0.545 5.015 4.470 0.000 0.000 0.274 194 S C -1.368 173.159 174.600 -0.122 0.000 1.132 194 S CA -0.966 57.273 58.200 0.065 0.000 0.835 194 S CB 1.153 64.369 63.200 0.027 0.000 1.092 194 S HN -0.013 nan 8.310 nan 0.000 0.457 195 I N 1.158 121.563 120.570 -0.274 0.000 2.647 195 I HA 0.527 4.697 4.170 0.000 0.000 0.295 195 I C -0.829 175.021 176.117 -0.445 0.000 1.078 195 I CA -0.601 60.378 61.300 -0.534 0.000 1.048 195 I CB 2.758 40.212 38.000 -0.910 0.000 1.239 195 I HN 0.730 nan 8.210 nan 0.000 0.421 196 T N 4.041 118.298 114.554 -0.494 0.000 2.833 196 T HA 0.323 4.673 4.350 0.000 0.000 0.297 196 T C -1.196 173.337 174.700 -0.279 0.000 1.015 196 T CA -0.382 61.566 62.100 -0.254 0.000 0.963 196 T CB 0.295 69.030 68.868 -0.222 0.000 0.955 196 T HN 0.281 nan 8.240 nan 0.000 0.449 197 W N 3.799 125.096 121.300 -0.005 0.000 2.387 197 W HA 0.466 5.126 4.660 0.000 0.000 0.310 197 W C 0.682 177.383 176.519 0.304 0.000 1.181 197 W CA -0.987 56.408 57.345 0.083 0.000 1.333 197 W CB 0.351 29.822 29.460 0.018 0.000 1.286 197 W HN 0.241 nan 8.180 nan 0.000 0.455 198 R N 4.183 124.901 120.500 0.362 0.000 2.295 198 R HA 0.360 4.700 4.340 0.000 0.000 0.324 198 R C -2.496 173.915 176.300 0.185 0.000 0.968 198 R CA -1.930 54.339 56.100 0.282 0.000 0.837 198 R CB 1.195 31.582 30.300 0.145 0.000 1.133 198 R HN 0.058 nan 8.270 nan 0.000 0.450 199 P HA 0.107 nan 4.420 nan 0.000 0.276 199 P C -0.900 176.389 177.300 -0.018 0.000 1.230 199 P CA -0.240 62.802 63.100 -0.097 0.000 0.776 199 P CB 0.989 32.497 31.700 -0.320 0.000 0.888 200 V N 2.897 122.803 119.914 -0.013 0.000 2.498 200 V HA 0.297 4.417 4.120 0.000 0.000 0.283 200 V C 0.936 177.011 176.094 -0.032 0.000 1.015 200 V CA -0.344 61.948 62.300 -0.014 0.000 0.867 200 V CB 1.080 32.901 31.823 -0.004 0.000 1.025 200 V HN 0.593 nan 8.190 nan 0.000 0.441 201 A N 2.930 125.727 122.820 -0.039 0.000 1.898 201 A HA -0.070 4.251 4.320 0.000 0.000 0.216 201 A C 1.077 178.629 177.584 -0.054 0.000 1.181 201 A CA 1.212 53.221 52.037 -0.047 0.000 0.620 201 A CB -0.252 18.721 19.000 -0.045 0.000 0.819 201 A HN 0.824 nan 8.150 nan 0.000 0.442 202 D N 0.193 120.564 120.400 -0.049 0.000 2.349 202 D HA 0.079 4.719 4.640 0.000 0.000 0.266 202 D C 1.076 177.339 176.300 -0.061 0.000 1.293 202 D CA -0.004 53.964 54.000 -0.054 0.000 0.926 202 D CB 0.258 41.031 40.800 -0.045 0.000 1.090 202 D HN 0.225 nan 8.370 nan 0.000 0.502 203 N N 3.648 122.302 118.700 -0.075 0.000 2.018 203 N HA -0.218 4.522 4.740 0.000 0.000 0.196 203 N C 1.142 176.607 175.510 -0.076 0.000 1.043 203 N CA 1.132 54.129 53.050 -0.089 0.000 0.856 203 N CB -0.287 38.135 38.487 -0.109 0.000 1.042 203 N HN 0.472 nan 8.380 nan 0.000 0.423 204 N N 0.601 119.262 118.700 -0.065 0.000 2.061 204 N HA -0.102 4.638 4.740 0.000 0.000 0.193 204 N C 1.798 177.279 175.510 -0.049 0.000 1.030 204 N CA 1.301 54.319 53.050 -0.053 0.000 0.856 204 N CB -1.042 37.419 38.487 -0.044 0.000 1.023 204 N HN 0.276 nan 8.380 nan 0.000 0.424 205 T N 0.864 115.390 114.554 -0.046 0.000 2.665 205 T HA -0.198 4.152 4.350 0.000 0.000 0.268 205 T C 1.938 176.612 174.700 -0.043 0.000 1.035 205 T CA 1.373 63.449 62.100 -0.040 0.000 1.151 205 T CB -0.166 68.681 68.868 -0.035 0.000 0.862 205 T HN 0.299 nan 8.240 nan 0.000 0.438 206 R N 0.779 121.251 120.500 -0.047 0.000 2.103 206 R HA -0.142 4.198 4.340 0.000 0.000 0.242 206 R C 2.476 178.741 176.300 -0.057 0.000 1.142 206 R CA 1.687 57.759 56.100 -0.047 0.000 0.960 206 R CB -0.425 29.845 30.300 -0.050 0.000 0.858 206 R HN 0.407 nan 8.270 nan 0.000 0.439 207 A N 0.414 123.196 122.820 -0.064 0.000 1.968 207 A HA 0.210 4.530 4.320 0.000 0.000 0.217 207 A C 1.232 178.778 177.584 -0.063 0.000 1.169 207 A CA 0.848 52.843 52.037 -0.070 0.000 0.638 207 A CB -0.408 18.553 19.000 -0.066 0.000 0.812 207 A HN 0.525 nan 8.150 nan 0.000 0.446 211 Q N 0.488 120.248 119.800 -0.066 0.000 2.084 211 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 211 Q C 1.950 177.920 176.000 -0.050 0.000 0.978 211 Q CA 2.438 58.207 55.803 -0.056 0.000 0.844 211 Q CB -0.117 28.593 28.738 -0.048 0.000 0.898 211 Q HN 0.672 nan 8.270 nan 0.000 0.426 212 T N -3.660 110.865 114.554 -0.050 0.000 3.055 212 T HA 0.142 4.492 4.350 0.000 0.000 0.265 212 T C 1.371 176.041 174.700 -0.050 0.000 1.111 212 T CA 0.973 63.045 62.100 -0.046 0.000 1.118 212 T CB 0.189 69.031 68.868 -0.043 0.000 0.909 212 T HN 0.453 nan 8.240 nan 0.000 0.501 213 G N 1.161 109.925 108.800 -0.059 0.000 2.141 213 G HA2 -0.284 3.676 3.960 0.000 0.000 0.231 213 G HA3 -0.284 3.676 3.960 0.000 0.000 0.231 213 G C 0.485 175.342 174.900 -0.073 0.000 0.984 213 G CA 0.497 45.559 45.100 -0.064 0.000 0.660 213 G HN 0.596 nan 8.290 nan 0.000 0.525 214 E N -0.055 120.102 120.200 -0.071 0.000 2.204 214 E HA 0.371 4.721 4.350 0.000 0.000 0.194 214 E C 1.324 177.866 176.600 -0.096 0.000 0.989 214 E CA 1.220 57.574 56.400 -0.077 0.000 0.824 214 E CB -0.030 29.632 29.700 -0.064 0.000 0.756 214 E HN 1.075 nan 8.360 nan 0.000 0.477 215 A N -0.188 122.573 122.820 -0.099 0.000 2.454 215 A HA 0.416 4.737 4.320 0.000 0.000 0.302 215 A C -0.358 177.150 177.584 -0.126 0.000 1.079 215 A CA -0.673 51.290 52.037 -0.123 0.000 0.731 215 A CB 1.702 20.638 19.000 -0.107 0.000 1.299 215 A HN 0.039 nan 8.150 nan 0.000 0.413 216 Q N -0.333 119.371 119.800 -0.159 0.000 2.352 216 Q HA 0.434 4.774 4.340 0.000 0.000 0.212 216 Q C -0.841 175.104 176.000 -0.092 0.000 0.888 216 Q CA 0.626 56.347 55.803 -0.136 0.000 0.934 216 Q CB 0.655 29.290 28.738 -0.172 0.000 1.093 216 Q HN 0.601 nan 8.270 nan 0.000 0.523 217 F N -0.471 119.283 119.950 -0.327 0.000 2.641 217 F HA 0.713 5.240 4.527 0.000 0.000 0.308 217 F C -1.767 173.902 175.800 -0.219 0.000 1.105 217 F CA -1.054 56.752 58.000 -0.323 0.000 0.964 217 F CB 1.333 39.912 39.000 -0.701 0.000 1.294 217 F HN -0.196 nan 8.300 nan 0.000 0.442 218 A N 4.268 126.831 122.820 -0.428 0.000 2.574 218 A HA 0.820 5.140 4.320 0.000 0.000 0.297 218 A C -2.390 175.197 177.584 0.006 0.000 1.062 218 A CA -0.506 51.481 52.037 -0.084 0.000 0.686 218 A CB 1.415 20.354 19.000 -0.102 0.000 1.285 218 A HN 1.102 nan 8.150 nan 0.000 0.403 219 F N 2.806 122.811 119.950 0.091 0.000 2.669 219 F HA 0.667 5.194 4.527 0.000 0.000 0.315 219 F C -2.937 172.973 175.800 0.184 0.000 1.109 219 F CA -1.289 56.810 58.000 0.166 0.000 1.028 219 F CB 2.230 41.491 39.000 0.435 0.000 1.287 219 F HN 0.442 nan 8.300 nan 0.000 0.452 220 P HA 0.366 nan 4.420 nan 0.000 0.278 220 P C -0.995 176.124 177.300 -0.302 0.000 1.258 220 P CA -0.410 62.136 63.100 -0.923 0.000 0.811 220 P CB 1.776 32.898 31.700 -0.964 0.000 1.063 221 I N 2.981 123.454 120.570 -0.162 0.000 2.304 221 I HA 0.232 4.402 4.170 0.000 0.000 0.291 221 I C -1.858 174.184 176.117 -0.125 0.000 1.018 221 I CA -3.016 58.214 61.300 -0.118 0.000 1.260 221 I CB 0.519 38.465 38.000 -0.090 0.000 1.390 221 I HN 0.185 nan 8.210 nan 0.000 0.475 222 P HA 0.036 nan 4.420 nan 0.000 0.268 222 P C 0.818 178.117 177.300 -0.001 0.000 1.204 222 P CA 0.154 63.171 63.100 -0.138 0.000 0.768 222 P CB 0.607 32.237 31.700 -0.117 0.000 0.842 223 Y N 1.395 121.657 120.300 -0.064 0.000 2.030 223 Y HA -0.332 4.219 4.550 0.000 0.000 0.272 223 Y C 2.360 178.276 175.900 0.027 0.000 1.185 223 Y CA 1.279 59.381 58.100 0.002 0.000 1.120 223 Y CB -0.754 37.753 38.460 0.079 0.000 0.955 223 Y HN 0.356 nan 8.280 nan 0.000 0.495 224 E N -0.034 120.276 120.200 0.183 0.000 2.233 224 E HA -0.264 4.086 4.350 0.000 0.000 0.199 224 E C 1.855 178.491 176.600 0.060 0.000 1.004 224 E CA 1.552 58.010 56.400 0.096 0.000 0.819 224 E CB -0.296 29.430 29.700 0.045 0.000 0.738 224 E HN 0.402 nan 8.360 nan 0.000 0.478 225 Q N -0.966 118.859 119.800 0.042 0.000 2.396 225 Q HA 0.296 4.636 4.340 0.000 0.000 0.209 225 Q C 1.746 177.755 176.000 0.015 0.000 0.906 225 Q CA 0.737 56.546 55.803 0.011 0.000 0.927 225 Q CB 0.022 28.747 28.738 -0.021 0.000 1.069 225 Q HN 0.259 nan 8.270 nan 0.000 0.523 226 A N -0.329 122.516 122.820 0.041 0.000 1.859 226 A HA -0.268 4.052 4.320 0.000 0.000 0.217 226 A C 2.150 179.770 177.584 0.060 0.000 1.198 226 A CA 2.389 54.451 52.037 0.041 0.000 0.629 226 A CB -1.264 17.788 19.000 0.086 0.000 0.830 226 A HN 0.452 nan 8.150 nan 0.000 0.446 227 T N 0.178 114.783 114.554 0.084 0.000 2.699 227 T HA -0.174 4.176 4.350 0.000 0.000 0.268 227 T C 1.837 176.551 174.700 0.023 0.000 1.036 227 T CA 1.424 63.558 62.100 0.056 0.000 1.147 227 T CB -0.453 68.445 68.868 0.049 0.000 0.862 227 T HN 0.364 nan 8.240 nan 0.000 0.446 228 L N 0.208 121.440 121.223 0.015 0.000 2.012 228 L HA -0.076 4.264 4.340 0.000 0.000 0.210 228 L C 2.374 179.234 176.870 -0.016 0.000 1.073 228 L CA 1.449 56.288 54.840 -0.003 0.000 0.748 228 L CB -0.278 41.777 42.059 -0.007 0.000 0.891 228 L HN 0.282 nan 8.230 nan 0.000 0.431 229 L N -0.702 120.508 121.223 -0.023 0.000 2.056 229 L HA -0.230 4.110 4.340 0.000 0.000 0.207 229 L C 2.477 179.321 176.870 -0.043 0.000 1.078 229 L CA 1.340 56.153 54.840 -0.045 0.000 0.749 229 L CB -0.568 41.452 42.059 -0.064 0.000 0.901 229 L HN 0.348 nan 8.230 nan 0.000 0.433 230 E N 0.876 121.064 120.200 -0.021 0.000 2.065 230 E HA -0.339 4.011 4.350 0.000 0.000 0.201 230 E C 2.202 178.790 176.600 -0.021 0.000 1.016 230 E CA 2.043 58.435 56.400 -0.014 0.000 0.818 230 E CB -0.003 29.709 29.700 0.019 0.000 0.749 230 E HN 0.262 nan 8.360 nan 0.000 0.453 231 K N 0.821 121.212 120.400 -0.014 0.000 2.001 231 K HA -0.194 4.127 4.320 0.000 0.000 0.214 231 K C 0.864 177.448 176.600 -0.025 0.000 1.050 231 K CA 1.102 57.379 56.287 -0.016 0.000 0.934 231 K CB -0.329 32.164 32.500 -0.012 0.000 0.718 231 K HN 0.098 nan 8.250 nan 0.000 0.443 232 N N 1.689 120.370 118.700 -0.032 0.000 2.132 232 N HA -0.153 4.587 4.740 0.000 0.000 0.280 232 N C 0.535 176.020 175.510 -0.042 0.000 1.318 232 N CA 0.737 53.764 53.050 -0.038 0.000 0.822 232 N CB 0.692 39.150 38.487 -0.048 0.000 1.058 232 N HN 0.382 nan 8.380 nan 0.000 0.489 233 K N 3.111 123.490 120.400 -0.035 0.000 2.217 233 K HA -0.037 4.283 4.320 0.000 0.000 0.202 233 K C 0.429 177.006 176.600 -0.039 0.000 1.051 233 K CA 0.917 57.184 56.287 -0.033 0.000 0.952 233 K CB 0.127 32.613 32.500 -0.024 0.000 0.736 233 K HN 0.403 nan 8.250 nan 0.000 0.453 234 N N 0.734 119.409 118.700 -0.043 0.000 2.398 234 N HA 0.137 4.877 4.740 0.000 0.000 0.188 234 N C -0.050 175.421 175.510 -0.066 0.000 1.122 234 N CA 0.402 53.426 53.050 -0.045 0.000 0.866 234 N CB 0.493 38.956 38.487 -0.039 0.000 0.970 234 N HN 0.242 nan 8.380 nan 0.000 0.462 235 I N 0.766 121.283 120.570 -0.088 0.000 2.406 235 I HA 0.144 4.314 4.170 0.000 0.000 0.290 235 I C 0.102 176.105 176.117 -0.190 0.000 0.999 235 I CA -0.627 60.588 61.300 -0.141 0.000 1.124 235 I CB 2.362 40.286 38.000 -0.128 0.000 1.289 235 I HN -0.156 nan 8.210 nan 0.000 0.441 236 E N 7.000 126.996 120.200 -0.340 0.000 2.014 236 E HA 0.282 4.632 4.350 0.000 0.000 0.275 236 E C -1.039 175.332 176.600 -0.382 0.000 0.997 236 E CA -0.655 55.521 56.400 -0.373 0.000 0.804 236 E CB 1.147 30.544 29.700 -0.504 0.000 1.090 236 E HN 0.441 nan 8.360 nan 0.000 0.401 240 S N 2.012 117.811 115.700 0.164 0.000 2.671 240 S HA 0.949 5.419 4.470 0.000 0.000 0.299 240 S C -3.125 171.544 174.600 0.116 0.000 1.116 240 S CA -1.769 56.515 58.200 0.140 0.000 0.912 240 S CB 2.014 65.307 63.200 0.154 0.000 1.130 240 S HN 0.604 nan 8.310 nan 0.000 0.501 241 P HA 0.220 nan 4.420 nan 0.000 0.271 241 P C -0.317 177.019 177.300 0.060 0.000 1.216 241 P CA 0.086 63.226 63.100 0.066 0.000 0.771 241 P CB 0.988 32.714 31.700 0.043 0.000 0.864 242 S N 3.146 118.885 115.700 0.065 0.000 2.726 242 S HA 0.779 5.249 4.470 0.000 0.000 0.308 242 S C 0.185 174.817 174.600 0.053 0.000 1.115 242 S CA -0.830 57.407 58.200 0.062 0.000 0.965 242 S CB 0.893 64.150 63.200 0.094 0.000 1.145 242 S HN 0.464 nan 8.310 nan 0.000 0.532 246 R N 2.415 123.032 120.500 0.195 0.000 2.668 246 R HA 0.819 5.160 4.340 0.000 0.000 0.279 246 R C -0.886 175.504 176.300 0.150 0.000 0.976 246 R CA -0.460 55.681 56.100 0.068 0.000 0.978 246 R CB 1.282 31.675 30.300 0.155 0.000 1.133 246 R HN 0.838 nan 8.270 nan 0.000 0.484 247 Y N -2.138 118.091 120.300 -0.119 0.000 2.972 247 Y HA 0.518 5.069 4.550 0.000 0.000 0.387 247 Y C -1.516 174.223 175.900 -0.268 0.000 1.212 247 Y CA -1.281 56.685 58.100 -0.223 0.000 1.147 247 Y CB 0.817 38.927 38.460 -0.584 0.000 1.561 247 Y HN 0.360 nan 8.280 nan 0.000 0.454 248 I N 2.543 123.060 120.570 -0.087 0.000 2.509 248 I HA 0.655 4.825 4.170 0.000 0.000 0.293 248 I C -0.247 175.795 176.117 -0.125 0.000 1.020 248 I CA -0.858 60.364 61.300 -0.131 0.000 1.088 248 I CB 2.258 40.238 38.000 -0.033 0.000 1.267 248 I HN 0.814 nan 8.210 nan 0.000 0.430 252 V N 1.091 121.044 119.914 0.064 0.000 3.611 252 V HA 0.141 4.261 4.120 0.000 0.000 0.281 252 V C 1.317 177.443 176.094 0.053 0.000 1.247 252 V CA 1.513 63.878 62.300 0.108 0.000 1.198 252 V CB -1.040 30.884 31.823 0.167 0.000 0.977 252 V HN 0.724 nan 8.190 nan 0.000 0.445 253 T N -4.506 110.034 114.554 -0.023 0.000 3.043 253 T HA 0.343 4.694 4.350 0.000 0.000 0.272 253 T C 0.603 175.252 174.700 -0.086 0.000 0.990 253 T CA -0.244 61.813 62.100 -0.072 0.000 0.897 253 T CB 0.482 69.241 68.868 -0.181 0.000 1.111 253 T HN 0.473 nan 8.240 nan 0.000 0.529 254 Q N 0.509 120.279 119.800 -0.050 0.000 2.873 254 Q HA 0.557 4.898 4.340 0.000 0.000 0.297 254 Q C 0.042 176.006 176.000 -0.059 0.000 1.064 254 Q CA -0.800 54.968 55.803 -0.059 0.000 0.816 254 Q CB 1.648 30.339 28.738 -0.077 0.000 1.481 254 Q HN -0.011 nan 8.270 nan 0.000 0.488 255 K N 0.671 121.001 120.400 -0.118 0.000 2.258 255 K HA -0.241 4.079 4.320 0.000 0.000 0.100 255 K C -1.553 174.814 176.600 -0.388 0.000 1.153 255 K CA 2.217 58.355 56.287 -0.248 0.000 0.617 255 K CB -1.796 30.516 32.500 -0.314 0.000 0.467 255 K HN 0.500 nan 8.250 nan 0.000 1.045 256 P HA 0.089 nan 4.420 nan 0.000 0.262 256 P C 0.497 177.364 177.300 -0.722 0.000 1.304 256 P CA 0.784 63.374 63.100 -0.851 0.000 0.859 256 P CB 0.094 30.852 31.700 -1.571 0.000 1.310 257 F N 1.641 121.426 119.950 -0.274 0.000 2.780 257 F HA -0.012 4.515 4.527 0.000 0.000 0.299 257 F C 1.922 177.670 175.800 -0.086 0.000 1.146 257 F CA 0.327 58.231 58.000 -0.160 0.000 1.428 257 F CB -0.305 38.620 39.000 -0.125 0.000 1.115 257 F HN -0.022 nan 8.300 nan 0.000 0.583 258 D N -0.846 119.576 120.400 0.038 0.000 2.349 258 D HA -0.108 4.532 4.640 0.000 0.000 0.224 258 D C 0.189 176.507 176.300 0.029 0.000 1.029 258 D CA 0.262 54.285 54.000 0.038 0.000 0.879 258 D CB -0.500 40.304 40.800 0.007 0.000 0.906 258 D HN 0.153 nan 8.370 nan 0.000 0.528 259 N N 1.954 120.659 118.700 0.008 0.000 2.500 259 N HA 0.084 4.824 4.740 0.000 0.000 0.236 259 N C -1.568 173.965 175.510 0.039 0.000 1.022 259 N CA -1.795 51.266 53.050 0.018 0.000 0.935 259 N CB 1.743 40.231 38.487 0.002 0.000 1.147 259 N HN -0.146 nan 8.380 nan 0.000 0.512 260 P HA -0.204 nan 4.420 nan 0.000 0.218 260 P C 0.572 177.914 177.300 0.069 0.000 1.150 260 P CA 1.427 64.568 63.100 0.067 0.000 0.841 260 P CB 0.490 32.230 31.700 0.067 0.000 0.784 261 K N -0.729 119.712 120.400 0.068 0.000 2.366 261 K HA 0.017 4.337 4.320 0.000 0.000 0.198 261 K C 2.031 178.675 176.600 0.072 0.000 1.044 261 K CA 0.495 56.832 56.287 0.083 0.000 0.973 261 K CB -0.191 32.360 32.500 0.085 0.000 0.767 261 K HN 0.063 nan 8.250 nan 0.000 0.475 262 V N 1.185 121.121 119.914 0.037 0.000 2.407 262 V HA -0.160 3.961 4.120 0.000 0.000 0.245 262 V C 2.121 178.250 176.094 0.059 0.000 1.041 262 V CA 1.426 63.728 62.300 0.004 0.000 1.040 262 V CB -0.329 31.412 31.823 -0.137 0.000 0.671 262 V HN 0.249 nan 8.190 nan 0.000 0.455 263 R N -0.105 120.439 120.500 0.074 0.000 2.092 263 R HA -0.168 4.172 4.340 0.000 0.000 0.231 263 R C 2.345 178.600 176.300 -0.075 0.000 1.119 263 R CA 1.507 57.637 56.100 0.051 0.000 0.970 263 R CB -0.278 30.057 30.300 0.059 0.000 0.864 263 R HN 0.601 nan 8.270 nan 0.000 0.440 264 E N 0.879 121.061 120.200 -0.030 0.000 2.077 264 E HA -0.181 4.169 4.350 0.000 0.000 0.193 264 E C 1.939 178.494 176.600 -0.074 0.000 0.989 264 E CA 1.097 57.459 56.400 -0.064 0.000 0.800 264 E CB 0.013 29.805 29.700 0.153 0.000 0.746 264 E HN 0.323 nan 8.360 nan 0.000 0.452 265 A N 1.552 124.421 122.820 0.081 0.000 1.865 265 A HA -0.190 4.130 4.320 0.000 0.000 0.217 265 A C 2.256 179.879 177.584 0.063 0.000 1.191 265 A CA 1.493 53.627 52.037 0.161 0.000 0.623 265 A CB -0.908 18.160 19.000 0.115 0.000 0.826 265 A HN 0.327 nan 8.150 nan 0.000 0.444 266 L N -0.665 120.551 121.223 -0.013 0.000 2.187 266 L HA -0.235 4.105 4.340 0.000 0.000 0.213 266 L C 2.157 178.924 176.870 -0.173 0.000 1.100 266 L CA 1.567 56.380 54.840 -0.045 0.000 0.765 266 L CB -0.789 41.275 42.059 0.009 0.000 0.904 266 L HN 0.421 nan 8.230 nan 0.000 0.437 267 N N -0.884 117.559 118.700 -0.428 0.000 2.244 267 N HA -0.150 4.590 4.740 0.000 0.000 0.183 267 N C 1.724 176.954 175.510 -0.467 0.000 1.016 267 N CA 1.002 53.578 53.050 -0.790 0.000 0.866 267 N CB -0.171 37.132 38.487 -1.973 0.000 0.980 267 N HN 0.317 nan 8.380 nan 0.000 0.430 268 Y N 0.333 120.545 120.300 -0.147 0.000 2.314 268 Y HA 0.003 4.554 4.550 0.000 0.000 0.293 268 Y C 2.320 178.307 175.900 0.144 0.000 1.129 268 Y CA 0.631 58.779 58.100 0.080 0.000 1.201 268 Y CB -0.109 38.399 38.460 0.081 0.000 0.999 268 Y HN 0.067 nan 8.280 nan 0.000 0.541 269 A N 0.578 123.527 122.820 0.214 0.000 1.883 269 A HA -0.139 4.181 4.320 0.000 0.000 0.217 269 A C 1.018 178.752 177.584 0.249 0.000 1.186 269 A CA 0.932 53.083 52.037 0.190 0.000 0.624 269 A CB -0.849 18.186 19.000 0.058 0.000 0.822 269 A HN 0.204 nan 8.150 nan 0.000 0.444 270 I N 1.093 121.733 120.570 0.116 0.000 2.533 270 I HA 0.028 4.198 4.170 0.000 0.000 0.284 270 I C 0.095 176.214 176.117 0.003 0.000 1.109 270 I CA -0.027 61.291 61.300 0.030 0.000 1.412 270 I CB -0.090 37.914 38.000 0.007 0.000 1.396 270 I HN 0.220 nan 8.210 nan 0.000 0.543 271 N N 6.959 125.518 118.700 -0.236 0.000 2.918 271 N HA 0.159 4.900 4.740 0.000 0.000 0.247 271 N C 1.141 176.629 175.510 -0.036 0.000 1.117 271 N CA -0.229 52.522 53.050 -0.498 0.000 1.005 271 N CB 0.316 38.273 38.487 -0.884 0.000 1.297 271 N HN 0.425 nan 8.380 nan 0.000 0.513 272 R N 1.688 122.214 120.500 0.044 0.000 2.103 272 R HA -0.135 4.205 4.340 0.000 0.000 0.242 272 R C -0.850 175.481 176.300 0.051 0.000 1.142 272 R CA 1.519 57.677 56.100 0.095 0.000 0.960 272 R CB -0.901 29.479 30.300 0.134 0.000 0.858 272 R HN 0.424 nan 8.270 nan 0.000 0.439 273 P HA -0.141 nan 4.420 nan 0.000 0.218 273 P C 0.817 178.092 177.300 -0.041 0.000 1.148 273 P CA 1.753 64.858 63.100 0.008 0.000 0.822 273 P CB 0.049 31.765 31.700 0.027 0.000 0.784 274 A N -0.948 121.831 122.820 -0.068 0.000 1.970 274 A HA -0.095 4.225 4.320 0.000 0.000 0.216 274 A C 2.032 179.387 177.584 -0.381 0.000 1.170 274 A CA 0.946 52.884 52.037 -0.165 0.000 0.645 274 A CB -1.496 17.463 19.000 -0.068 0.000 0.816 274 A HN 0.147 nan 8.150 nan 0.000 0.447 275 L N 0.120 121.190 121.223 -0.256 0.000 2.046 275 L HA -0.078 4.263 4.340 0.000 0.000 0.208 275 L C 2.189 179.037 176.870 -0.037 0.000 1.077 275 L CA 1.825 56.511 54.840 -0.258 0.000 0.747 275 L CB -0.598 41.541 42.059 0.134 0.000 0.896 275 L HN 0.119 nan 8.230 nan 0.000 0.432 276 V N -0.363 119.564 119.914 0.022 0.000 2.688 276 V HA -0.279 3.841 4.120 0.000 0.000 0.256 276 V C 2.483 178.591 176.094 0.023 0.000 1.084 276 V CA 1.969 64.316 62.300 0.078 0.000 1.103 276 V CB -0.752 31.068 31.823 -0.005 0.000 0.688 276 V HN 0.490 nan 8.190 nan 0.000 0.480 277 K N -1.013 119.330 120.400 -0.095 0.000 2.276 277 K HA 0.081 4.402 4.320 0.000 0.000 0.198 277 K C 1.930 178.428 176.600 -0.170 0.000 1.052 277 K CA 0.518 56.725 56.287 -0.133 0.000 0.984 277 K CB 0.321 32.737 32.500 -0.140 0.000 0.836 277 K HN 0.314 nan 8.250 nan 0.000 0.490 278 V N 0.821 120.563 119.914 -0.286 0.000 2.407 278 V HA -0.080 4.041 4.120 0.000 0.000 0.245 278 V C 2.010 177.968 176.094 -0.227 0.000 1.041 278 V CA 2.028 64.141 62.300 -0.312 0.000 1.040 278 V CB -0.032 31.431 31.823 -0.601 0.000 0.671 278 V HN 0.282 nan 8.190 nan 0.000 0.455 279 A N -1.824 120.846 122.820 -0.250 0.000 2.197 279 A HA 0.295 4.615 4.320 0.000 0.000 0.210 279 A C 1.380 178.637 177.584 -0.544 0.000 1.180 279 A CA 0.316 52.113 52.037 -0.399 0.000 0.846 279 A CB -0.010 18.659 19.000 -0.551 0.000 0.884 279 A HN 0.486 nan 8.150 nan 0.000 0.487 280 F N -1.046 118.914 119.950 0.017 0.000 2.764 280 F HA 0.502 5.029 4.527 0.000 0.000 0.310 280 F C 1.360 176.930 175.800 -0.384 0.000 1.124 280 F CA -0.020 57.983 58.000 0.004 0.000 1.252 280 F CB 0.317 39.341 39.000 0.041 0.000 1.010 280 F HN 0.196 nan 8.300 nan 0.000 0.518 281 A N 0.395 123.102 122.820 -0.188 0.000 2.744 281 A HA -0.031 4.289 4.320 0.000 0.000 0.300 281 A C 1.941 179.300 177.584 -0.374 0.000 1.512 281 A CA 1.334 53.219 52.037 -0.253 0.000 0.851 281 A CB -1.889 16.950 19.000 -0.269 0.000 0.987 281 A HN 1.570 nan 8.150 nan 0.000 0.507 282 G N -3.735 104.895 108.800 -0.285 0.000 2.176 282 G HA2 -0.323 3.638 3.960 0.000 0.000 0.253 282 G HA3 -0.323 3.638 3.960 0.000 0.000 0.253 282 G C 0.047 174.674 174.900 -0.455 0.000 0.979 282 G CA 0.668 45.544 45.100 -0.373 0.000 0.641 282 G HN 1.337 nan 8.290 nan 0.000 0.530 283 Y N 1.217 121.424 120.300 -0.155 0.000 2.812 283 Y HA 0.619 5.169 4.550 0.000 0.000 0.354 283 Y C 0.826 176.709 175.900 -0.029 0.000 1.276 283 Y CA 0.284 58.333 58.100 -0.085 0.000 1.639 283 Y CB 0.329 38.721 38.460 -0.114 0.000 1.741 283 Y HN 0.782 nan 8.280 nan 0.000 0.479 284 A N 0.255 123.085 122.820 0.016 0.000 2.522 284 A HA 0.714 5.034 4.320 0.000 0.000 0.291 284 A C -0.661 176.885 177.584 -0.063 0.000 1.039 284 A CA -0.706 51.280 52.037 -0.086 0.000 0.643 284 A CB 0.740 19.518 19.000 -0.369 0.000 1.310 284 A HN 0.217 nan 8.150 nan 0.000 0.436 285 T N -0.769 113.752 114.554 -0.055 0.000 2.893 285 T HA 0.802 5.152 4.350 0.000 0.000 0.291 285 T C -3.190 171.517 174.700 0.011 0.000 1.028 285 T CA -2.101 59.993 62.100 -0.010 0.000 0.995 285 T CB 1.677 70.555 68.868 0.016 0.000 1.051 285 T HN 0.326 nan 8.240 nan 0.000 0.470 286 P HA 0.346 nan 4.420 nan 0.000 0.268 286 P C -0.390 176.995 177.300 0.143 0.000 1.204 286 P CA -0.205 62.955 63.100 0.099 0.000 0.768 286 P CB 0.202 31.973 31.700 0.118 0.000 0.842 287 A N 2.982 125.923 122.820 0.202 0.000 2.524 287 A HA 0.295 4.615 4.320 0.000 0.000 0.250 287 A C 0.997 178.788 177.584 0.344 0.000 1.078 287 A CA 0.558 52.760 52.037 0.275 0.000 0.761 287 A CB -0.624 18.589 19.000 0.354 0.000 1.012 287 A HN 0.622 nan 8.150 nan 0.000 0.500 288 T N -0.101 114.583 114.554 0.217 0.000 3.296 288 T HA 0.576 4.926 4.350 0.000 0.000 0.285 288 T C 0.353 174.956 174.700 -0.162 0.000 1.014 288 T CA 0.288 62.434 62.100 0.076 0.000 0.920 288 T CB -0.324 68.546 68.868 0.004 0.000 1.143 288 T HN 1.882 nan 8.240 nan 0.000 0.522 289 G N 0.191 109.007 108.800 0.026 0.000 2.356 289 G HA2 0.400 4.360 3.960 0.000 0.000 0.294 289 G HA3 0.400 4.360 3.960 0.000 0.000 0.294 289 G C 0.095 175.254 174.900 0.432 0.000 1.423 289 G CA -0.112 45.015 45.100 0.044 0.000 0.806 289 G HN 0.638 nan 8.290 nan 0.000 0.527 290 V N -2.635 117.517 119.914 0.397 0.000 3.471 290 V HA 0.439 4.559 4.120 0.000 0.000 0.258 290 V C 0.560 176.884 176.094 0.382 0.000 1.192 290 V CA 0.276 62.832 62.300 0.427 0.000 1.116 290 V CB 0.069 31.955 31.823 0.106 0.000 0.792 290 V HN 0.576 nan 8.190 nan 0.000 0.459 291 V N 1.796 121.869 119.914 0.265 0.000 2.513 291 V HA 0.504 4.624 4.120 0.000 0.000 0.299 291 V C -2.533 173.664 176.094 0.171 0.000 1.035 291 V CA -1.985 60.446 62.300 0.219 0.000 0.889 291 V CB 1.639 33.550 31.823 0.147 0.000 0.988 291 V HN 0.245 nan 8.190 nan 0.000 0.440 292 P HA 0.137 nan 4.420 nan 0.000 0.267 292 P C -1.827 175.511 177.300 0.062 0.000 1.205 292 P CA -1.070 62.100 63.100 0.118 0.000 0.765 292 P CB 0.330 32.103 31.700 0.121 0.000 0.828 293 P HA -0.176 nan 4.420 nan 0.000 0.218 293 P C 0.808 178.096 177.300 -0.020 0.000 1.146 293 P CA 1.531 64.628 63.100 -0.005 0.000 0.813 293 P CB -0.054 31.639 31.700 -0.012 0.000 0.778 294 S N -0.675 115.021 115.700 -0.007 0.000 2.481 294 S HA 0.008 4.478 4.470 0.000 0.000 0.231 294 S C 1.279 175.854 174.600 -0.042 0.000 0.996 294 S CA 0.238 58.423 58.200 -0.026 0.000 0.942 294 S CB -0.395 62.797 63.200 -0.013 0.000 0.768 294 S HN 0.055 nan 8.310 nan 0.000 0.520 295 I N 2.305 122.862 120.570 -0.022 0.000 2.696 295 I HA 0.204 4.374 4.170 0.000 0.000 0.284 295 I C 0.861 176.918 176.117 -0.099 0.000 1.129 295 I CA -0.691 60.590 61.300 -0.032 0.000 1.410 295 I CB 0.036 38.052 38.000 0.025 0.000 1.399 295 I HN 0.082 nan 8.210 nan 0.000 0.579 296 A N 5.168 127.887 122.820 -0.169 0.000 2.425 296 A HA 0.298 4.618 4.320 0.000 0.000 0.249 296 A C -0.001 177.394 177.584 -0.314 0.000 1.084 296 A CA -0.074 51.731 52.037 -0.386 0.000 0.781 296 A CB -0.416 18.228 19.000 -0.592 0.000 1.019 296 A HN 0.813 nan 8.150 nan 0.000 0.490 297 Y N -1.584 118.671 120.300 -0.076 0.000 4.490 297 Y HA -0.253 4.297 4.550 0.000 0.000 0.233 297 Y C 1.065 176.921 175.900 -0.073 0.000 1.101 297 Y CA 0.291 58.354 58.100 -0.062 0.000 2.010 297 Y CB -2.110 36.297 38.460 -0.087 0.000 1.622 297 Y HN 1.031 nan 8.280 nan 0.000 0.675 298 A N 0.653 123.480 122.820 0.011 0.000 2.425 298 A HA 0.501 4.821 4.320 0.000 0.000 0.249 298 A C 0.287 177.849 177.584 -0.037 0.000 1.084 298 A CA -0.209 51.828 52.037 0.001 0.000 0.781 298 A CB 0.564 19.556 19.000 -0.013 0.000 1.019 298 A HN 0.275 nan 8.150 nan 0.000 0.490 299 Q N 0.964 120.734 119.800 -0.048 0.000 2.333 299 Q HA 0.500 4.840 4.340 0.000 0.000 0.267 299 Q C -0.632 175.140 176.000 -0.381 0.000 1.012 299 Q CA -0.242 55.425 55.803 -0.226 0.000 0.824 299 Q CB 2.035 30.660 28.738 -0.189 0.000 1.290 299 Q HN 0.861 nan 8.270 nan 0.000 0.449 300 S N 1.796 117.136 115.700 -0.599 0.000 2.593 300 S HA 0.834 5.304 4.470 0.000 0.000 0.297 300 S C -0.748 173.245 174.600 -1.012 0.000 1.112 300 S CA -0.494 57.367 58.200 -0.565 0.000 1.043 300 S CB 1.102 64.124 63.200 -0.297 0.000 1.054 300 S HN 0.443 nan 8.310 nan 0.000 0.516 301 Y N -0.418 119.538 120.300 -0.574 0.000 2.790 301 Y HA 0.516 5.066 4.550 0.000 0.000 0.323 301 Y C -0.015 175.688 175.900 -0.327 0.000 1.230 301 Y CA -1.578 56.173 58.100 -0.583 0.000 1.121 301 Y CB 0.861 38.598 38.460 -1.204 0.000 1.328 301 Y HN 0.511 nan 8.280 nan 0.000 0.514 302 K N 2.130 122.517 120.400 -0.022 0.000 2.447 302 K HA 0.183 4.504 4.320 0.000 0.000 0.281 302 K C -2.597 174.042 176.600 0.065 0.000 1.031 302 K CA -1.307 54.987 56.287 0.011 0.000 1.019 302 K CB -0.123 32.385 32.500 0.013 0.000 0.918 302 K HN 0.195 nan 8.250 nan 0.000 0.476 303 P HA -0.101 nan 4.420 nan 0.000 0.265 303 P C -0.937 176.489 177.300 0.210 0.000 1.193 303 P CA -0.055 63.159 63.100 0.190 0.000 0.765 303 P CB 0.361 32.158 31.700 0.162 0.000 0.823 304 W N 5.812 127.269 121.300 0.261 0.000 2.774 304 W HA 0.079 4.739 4.660 0.000 0.000 0.353 304 W C -1.202 175.417 176.519 0.167 0.000 1.373 304 W CA -1.096 56.331 57.345 0.136 0.000 1.432 304 W CB -0.547 28.930 29.460 0.028 0.000 1.545 304 W HN 0.355 nan 8.180 nan 0.000 0.531 305 P HA -0.165 nan 4.420 nan 0.000 0.267 305 P C -1.049 176.575 177.300 0.541 0.000 1.200 305 P CA 0.051 63.404 63.100 0.421 0.000 0.772 305 P CB 0.704 32.631 31.700 0.379 0.000 0.855 306 Y N 2.566 123.041 120.300 0.292 0.000 2.350 306 Y HA 0.417 4.967 4.550 0.000 0.000 0.340 306 Y C -0.552 175.479 175.900 0.218 0.000 1.006 306 Y CA -0.784 57.469 58.100 0.255 0.000 1.166 306 Y CB 0.373 38.943 38.460 0.183 0.000 1.168 306 Y HN 0.301 nan 8.280 nan 0.000 0.502 307 D N 9.018 129.311 120.400 -0.178 0.000 2.474 307 D HA 0.170 4.810 4.640 0.000 0.000 0.234 307 D C -2.432 173.725 176.300 -0.239 0.000 1.323 307 D CA -1.375 52.421 54.000 -0.341 0.000 0.915 307 D CB 1.369 42.060 40.800 -0.183 0.000 1.487 307 D HN 0.338 nan 8.370 nan 0.000 0.524 308 P HA -0.102 nan 4.420 nan 0.000 0.222 308 P C 1.438 178.680 177.300 -0.098 0.000 1.147 308 P CA 0.337 63.376 63.100 -0.101 0.000 0.790 308 P CB 0.736 32.399 31.700 -0.062 0.000 0.780 309 V N 1.539 121.366 119.914 -0.145 0.000 2.244 309 V HA -0.208 3.913 4.120 0.000 0.000 0.244 309 V C 2.800 178.821 176.094 -0.122 0.000 1.042 309 V CA 2.372 64.604 62.300 -0.113 0.000 1.006 309 V CB -1.313 30.441 31.823 -0.115 0.000 0.641 309 V HN 0.132 nan 8.190 nan 0.000 0.446 310 K N 1.228 121.513 120.400 -0.191 0.000 2.281 310 K HA -0.104 4.216 4.320 0.000 0.000 0.203 310 K C 1.862 178.334 176.600 -0.212 0.000 1.046 310 K CA 1.663 57.790 56.287 -0.266 0.000 0.938 310 K CB -0.466 31.728 32.500 -0.509 0.000 0.737 310 K HN 0.412 nan 8.250 nan 0.000 0.458 311 A N 0.775 123.524 122.820 -0.119 0.000 1.897 311 A HA -0.041 4.279 4.320 0.000 0.000 0.215 311 A C 2.061 179.653 177.584 0.012 0.000 1.181 311 A CA 1.203 53.249 52.037 0.015 0.000 0.620 311 A CB -0.346 18.698 19.000 0.074 0.000 0.821 311 A HN 0.341 nan 8.150 nan 0.000 0.443 312 R N -0.582 119.910 120.500 -0.013 0.000 2.115 312 R HA -0.088 4.252 4.340 0.000 0.000 0.230 312 R C 2.128 178.432 176.300 0.007 0.000 1.111 312 R CA 1.316 57.416 56.100 -0.001 0.000 0.976 312 R CB -0.192 30.099 30.300 -0.014 0.000 0.870 312 R HN 0.746 nan 8.270 nan 0.000 0.445 313 E N 0.860 121.053 120.200 -0.013 0.000 2.208 313 E HA -0.110 4.241 4.350 0.000 0.000 0.193 313 E C 1.751 178.360 176.600 0.016 0.000 0.988 313 E CA 0.566 56.962 56.400 -0.006 0.000 0.828 313 E CB 0.189 29.871 29.700 -0.030 0.000 0.763 313 E HN 0.287 nan 8.360 nan 0.000 0.478 314 L N 0.153 121.391 121.223 0.025 0.000 2.127 314 L HA -0.065 4.275 4.340 0.000 0.000 0.203 314 L C 2.394 179.314 176.870 0.083 0.000 1.080 314 L CA 0.450 55.325 54.840 0.058 0.000 0.768 314 L CB -0.218 41.893 42.059 0.087 0.000 0.924 314 L HN 0.202 nan 8.230 nan 0.000 0.444 315 L N 0.042 121.317 121.223 0.086 0.000 2.191 315 L HA -0.230 4.110 4.340 0.000 0.000 0.212 315 L C 2.630 179.597 176.870 0.161 0.000 1.103 315 L CA 1.205 56.120 54.840 0.126 0.000 0.769 315 L CB -0.395 41.728 42.059 0.107 0.000 0.908 315 L HN 0.268 nan 8.230 nan 0.000 0.438 316 K N 1.091 121.550 120.400 0.099 0.000 1.991 316 K HA -0.192 4.128 4.320 0.000 0.000 0.207 316 K C 1.576 178.218 176.600 0.070 0.000 1.045 316 K CA 1.533 57.866 56.287 0.077 0.000 0.937 316 K CB 0.026 32.550 32.500 0.041 0.000 0.720 316 K HN 0.403 nan 8.250 nan 0.000 0.438 317 E N -0.455 119.781 120.200 0.061 0.000 2.357 317 E HA -0.012 4.338 4.350 0.000 0.000 0.194 317 E C 0.324 176.968 176.600 0.073 0.000 1.177 317 E CA 0.346 56.778 56.400 0.052 0.000 0.998 317 E CB 0.409 30.135 29.700 0.042 0.000 1.106 317 E HN 0.301 nan 8.360 nan 0.000 0.470 318 A N 0.593 123.481 122.820 0.112 0.000 2.551 318 A HA 0.517 4.837 4.320 0.000 0.000 0.252 318 A C 1.341 179.044 177.584 0.197 0.000 1.199 318 A CA -0.016 52.119 52.037 0.164 0.000 0.972 318 A CB 0.333 19.452 19.000 0.200 0.000 1.153 318 A HN 0.530 nan 8.150 nan 0.000 0.559 319 G N -0.969 107.882 108.800 0.085 0.000 2.248 319 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 319 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 319 G C -0.166 174.580 174.900 -0.257 0.000 1.082 319 G CA 0.562 45.614 45.100 -0.079 0.000 0.863 319 G HN 0.641 nan 8.290 nan 0.000 0.495 320 Y N -0.501 119.813 120.300 0.023 0.000 2.734 320 Y HA 0.273 4.823 4.550 0.000 0.000 0.251 320 Y C -1.904 174.019 175.900 0.039 0.000 1.049 320 Y CA -1.122 57.007 58.100 0.048 0.000 1.103 320 Y CB 1.413 39.932 38.460 0.098 0.000 1.201 320 Y HN 0.278 nan 8.280 nan 0.000 0.618 321 P HA 0.077 nan 4.420 nan 0.000 0.268 321 P C -0.359 176.981 177.300 0.066 0.000 1.205 321 P CA 0.474 63.614 63.100 0.067 0.000 0.771 321 P CB 0.927 32.644 31.700 0.027 0.000 0.858 322 N N 0.344 119.073 118.700 0.048 0.000 2.952 322 N HA -0.160 4.580 4.740 0.000 0.000 0.245 322 N C 0.951 176.492 175.510 0.052 0.000 1.029 322 N CA 1.467 54.537 53.050 0.033 0.000 0.870 322 N CB -2.142 36.362 38.487 0.029 0.000 1.121 322 N HN 0.859 nan 8.380 nan 0.000 0.559 323 G N -0.046 108.801 108.800 0.079 0.000 2.661 323 G HA2 -0.117 3.843 3.960 0.000 0.000 0.327 323 G HA3 -0.117 3.843 3.960 0.000 0.000 0.327 323 G C 0.024 175.067 174.900 0.238 0.000 1.320 323 G CA 1.642 46.776 45.100 0.056 0.000 0.997 323 G HN 1.297 nan 8.290 nan 0.000 0.543 324 F N -3.245 116.732 119.950 0.045 0.000 3.122 324 F HA 0.751 5.278 4.527 0.000 0.000 0.325 324 F C -0.549 175.246 175.800 -0.008 0.000 1.162 324 F CA -0.537 57.488 58.000 0.041 0.000 0.876 324 F CB 0.776 39.791 39.000 0.025 0.000 1.429 324 F HN 0.766 nan 8.300 nan 0.000 0.484 325 S N 0.271 116.173 115.700 0.337 0.000 2.500 325 S HA 0.796 5.266 4.470 0.000 0.000 0.301 325 S C -0.820 173.981 174.600 0.335 0.000 1.092 325 S CA -0.460 57.852 58.200 0.187 0.000 1.030 325 S CB 1.876 65.141 63.200 0.109 0.000 1.031 325 S HN 0.962 nan 8.310 nan 0.000 0.483 326 T N 0.940 115.643 114.554 0.248 0.000 2.731 326 T HA 0.683 5.033 4.350 0.000 0.000 0.300 326 T C -1.331 173.455 174.700 0.144 0.000 1.283 326 T CA -0.533 61.715 62.100 0.248 0.000 1.005 326 T CB 1.355 70.501 68.868 0.462 0.000 1.420 326 T HN 0.698 nan 8.240 nan 0.000 0.503 327 T N 1.313 115.908 114.554 0.069 0.000 2.824 327 T HA 0.718 5.068 4.350 0.000 0.000 0.280 327 T C -0.927 173.701 174.700 -0.121 0.000 0.995 327 T CA -0.785 61.311 62.100 -0.007 0.000 1.009 327 T CB 1.316 70.148 68.868 -0.060 0.000 0.955 327 T HN 0.439 nan 8.240 nan 0.000 0.452 328 L N 4.191 125.429 121.223 0.024 0.000 2.388 328 L HA 0.581 4.921 4.340 0.000 0.000 0.267 328 L C -1.604 175.451 176.870 0.308 0.000 0.995 328 L CA -0.920 53.962 54.840 0.071 0.000 0.864 328 L CB 0.349 42.463 42.059 0.091 0.000 1.216 328 L HN 0.705 nan 8.230 nan 0.000 0.430 329 W N 2.987 124.378 121.300 0.152 0.000 2.415 329 W HA 0.801 5.461 4.660 0.000 0.000 0.355 329 W C 0.448 177.226 176.519 0.432 0.000 1.161 329 W CA -0.723 56.733 57.345 0.184 0.000 1.315 329 W CB 1.290 30.755 29.460 0.007 0.000 1.261 329 W HN 0.675 nan 8.180 nan 0.000 0.636 330 S N -0.513 115.571 115.700 0.641 0.000 2.643 330 S HA 0.552 5.022 4.470 0.000 0.000 0.270 330 S C -1.020 173.847 174.600 0.445 0.000 1.166 330 S CA -0.820 57.718 58.200 0.563 0.000 0.815 330 S CB 1.769 65.214 63.200 0.408 0.000 1.139 330 S HN 0.281 nan 8.310 nan 0.000 0.472 331 S N -0.163 115.717 115.700 0.300 0.000 2.632 331 S HA 0.438 4.908 4.470 0.000 0.000 0.271 331 S C -0.571 174.117 174.600 0.146 0.000 1.260 331 S CA -0.306 58.026 58.200 0.220 0.000 1.010 331 S CB 0.031 63.328 63.200 0.160 0.000 0.965 331 S HN 0.847 nan 8.310 nan 0.000 0.534 332 H N 2.421 121.504 119.070 0.021 0.000 2.690 332 H HA 0.495 5.052 4.556 0.000 0.000 0.314 332 H C 0.051 175.306 175.328 -0.122 0.000 1.069 332 H CA 0.482 56.498 56.048 -0.052 0.000 1.436 332 H CB 0.115 29.840 29.762 -0.062 0.000 1.462 332 H HN 0.744 nan 8.280 nan 0.000 0.511 333 N N 1.860 120.129 118.700 -0.719 0.000 3.449 333 N HA 0.170 4.910 4.740 0.000 0.000 0.312 333 N C -1.392 173.610 175.510 -0.847 0.000 1.582 333 N CA -0.812 51.808 53.050 -0.717 0.000 0.850 333 N CB 1.028 39.354 38.487 -0.269 0.000 1.822 333 N HN 0.530 nan 8.380 nan 0.000 0.577 334 H N -1.460 117.492 119.070 -0.198 0.000 2.676 334 H HA 0.552 5.108 4.556 0.000 0.000 0.238 334 H C -0.617 174.642 175.328 -0.115 0.000 1.276 334 H CA -0.362 55.602 56.048 -0.141 0.000 0.983 334 H CB 0.306 29.994 29.762 -0.123 0.000 2.000 334 H HN 0.487 nan 8.280 nan 0.000 0.584 335 S N -0.086 115.589 115.700 -0.041 0.000 4.359 335 S HA 0.049 4.519 4.470 0.000 0.000 0.202 335 S C 1.864 176.409 174.600 -0.091 0.000 1.078 335 S CA 0.352 58.509 58.200 -0.071 0.000 1.776 335 S CB 0.276 63.439 63.200 -0.063 0.000 0.891 335 S HN 0.445 nan 8.310 nan 0.000 0.780 336 T N 0.702 115.198 114.554 -0.096 0.000 2.978 336 T HA 0.219 4.569 4.350 0.000 0.000 0.262 336 T C 1.881 176.504 174.700 -0.130 0.000 1.063 336 T CA 0.989 62.972 62.100 -0.194 0.000 1.140 336 T CB -0.727 67.917 68.868 -0.374 0.000 0.886 336 T HN 0.450 nan 8.240 nan 0.000 0.470 337 A N 2.488 125.329 122.820 0.035 0.000 1.882 337 A HA -0.342 3.978 4.320 0.000 0.000 0.220 337 A C 2.362 179.936 177.584 -0.017 0.000 1.253 337 A CA 2.611 54.731 52.037 0.138 0.000 0.664 337 A CB -1.328 17.804 19.000 0.219 0.000 0.838 337 A HN 0.545 nan 8.150 nan 0.000 0.460 338 Q N -0.260 119.531 119.800 -0.015 0.000 2.028 338 Q HA -0.245 4.096 4.340 0.000 0.000 0.213 338 Q C 2.047 178.023 176.000 -0.041 0.000 1.017 338 Q CA 2.467 58.260 55.803 -0.017 0.000 0.875 338 Q CB -0.400 28.331 28.738 -0.012 0.000 0.962 338 Q HN 0.755 nan 8.270 nan 0.000 0.413 339 K N -0.191 120.168 120.400 -0.069 0.000 2.147 339 K HA -0.080 4.240 4.320 0.000 0.000 0.205 339 K C 2.051 178.610 176.600 -0.067 0.000 1.049 339 K CA 1.197 57.444 56.287 -0.066 0.000 0.936 339 K CB -0.110 32.330 32.500 -0.099 0.000 0.722 339 K HN 0.051 nan 8.250 nan 0.000 0.446 340 V N 1.869 121.689 119.914 -0.156 0.000 2.307 340 V HA -0.231 3.889 4.120 0.000 0.000 0.245 340 V C 2.192 178.193 176.094 -0.156 0.000 1.045 340 V CA 1.560 63.745 62.300 -0.191 0.000 1.024 340 V CB -0.442 31.101 31.823 -0.466 0.000 0.651 340 V HN 0.270 nan 8.190 nan 0.000 0.449 341 L N -0.559 120.559 121.223 -0.175 0.000 2.083 341 L HA -0.234 4.106 4.340 0.000 0.000 0.209 341 L C 2.675 179.527 176.870 -0.030 0.000 1.083 341 L CA 1.600 56.383 54.840 -0.095 0.000 0.752 341 L CB -0.647 41.397 42.059 -0.026 0.000 0.899 341 L HN 0.384 nan 8.230 nan 0.000 0.433 342 Q N -0.725 119.075 119.800 -0.001 0.000 2.046 342 Q HA -0.212 4.128 4.340 0.000 0.000 0.200 342 Q C 2.083 178.116 176.000 0.055 0.000 0.975 342 Q CA 1.655 57.474 55.803 0.027 0.000 0.836 342 Q CB -0.146 28.614 28.738 0.038 0.000 0.896 342 Q HN 0.402 nan 8.270 nan 0.000 0.428 343 F N 0.707 120.613 119.950 -0.072 0.000 2.661 343 F HA -0.060 4.467 4.527 0.000 0.000 0.298 343 F C 1.754 177.515 175.800 -0.064 0.000 1.137 343 F CA 0.973 58.935 58.000 -0.063 0.000 1.454 343 F CB 0.114 39.073 39.000 -0.069 0.000 1.103 343 F HN -0.082 nan 8.300 nan 0.000 0.577 344 T N 0.506 114.994 114.554 -0.109 0.000 2.706 344 T HA -0.182 4.168 4.350 0.000 0.000 0.255 344 T C 1.923 176.513 174.700 -0.184 0.000 1.048 344 T CA 1.508 63.502 62.100 -0.177 0.000 1.153 344 T CB -0.349 68.453 68.868 -0.110 0.000 0.865 344 T HN 0.500 nan 8.240 nan 0.000 0.414 345 Q N 1.241 120.974 119.800 -0.112 0.000 2.167 345 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 345 Q C 2.221 178.150 176.000 -0.118 0.000 0.970 345 Q CA 1.280 57.028 55.803 -0.093 0.000 0.855 345 Q CB -0.423 28.289 28.738 -0.044 0.000 0.911 345 Q HN 0.530 nan 8.270 nan 0.000 0.438 346 Q N -0.146 119.575 119.800 -0.132 0.000 2.364 346 Q HA -0.156 4.184 4.340 0.000 0.000 0.209 346 Q C 1.849 177.726 176.000 -0.205 0.000 0.977 346 Q CA 1.026 56.751 55.803 -0.130 0.000 0.885 346 Q CB 0.228 28.910 28.738 -0.092 0.000 0.941 346 Q HN 0.466 nan 8.270 nan 0.000 0.464 347 Q N -0.570 119.043 119.800 -0.311 0.000 2.396 347 Q HA 0.095 4.435 4.340 0.000 0.000 0.220 347 Q C 2.029 177.918 176.000 -0.184 0.000 0.900 347 Q CA 0.131 55.730 55.803 -0.339 0.000 0.925 347 Q CB 0.430 28.799 28.738 -0.615 0.000 1.065 347 Q HN 0.429 nan 8.270 nan 0.000 0.535 348 L N 0.020 121.145 121.223 -0.163 0.000 2.007 348 L HA -0.087 4.253 4.340 0.000 0.000 0.205 348 L C 2.469 179.264 176.870 -0.125 0.000 1.073 348 L CA 1.168 55.931 54.840 -0.128 0.000 0.744 348 L CB -0.688 41.299 42.059 -0.120 0.000 0.898 348 L HN 0.093 nan 8.230 nan 0.000 0.435 349 A N -0.496 122.254 122.820 -0.116 0.000 1.958 349 A HA -0.269 4.051 4.320 0.000 0.000 0.221 349 A C 2.120 179.656 177.584 -0.081 0.000 1.178 349 A CA 1.524 53.502 52.037 -0.099 0.000 0.642 349 A CB -0.548 18.407 19.000 -0.075 0.000 0.816 349 A HN 0.490 nan 8.150 nan 0.000 0.453 350 Q N -0.739 119.017 119.800 -0.074 0.000 2.376 350 Q HA -0.119 4.221 4.340 0.000 0.000 0.211 350 Q C 1.183 177.159 176.000 -0.039 0.000 0.986 350 Q CA 1.533 57.309 55.803 -0.046 0.000 0.886 350 Q CB -0.388 28.329 28.738 -0.035 0.000 0.927 350 Q HN 0.554 nan 8.270 nan 0.000 0.457 351 V N -1.657 118.221 119.914 -0.059 0.000 3.253 351 V HA 0.296 4.416 4.120 0.000 0.000 0.320 351 V C 1.062 177.106 176.094 -0.084 0.000 1.442 351 V CA 0.494 62.761 62.300 -0.055 0.000 1.097 351 V CB 0.655 32.453 31.823 -0.042 0.000 1.008 351 V HN 0.353 nan 8.190 nan 0.000 0.463 352 G N 1.497 110.238 108.800 -0.100 0.000 2.175 352 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 352 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 352 G C -0.008 174.762 174.900 -0.216 0.000 0.982 352 G CA 0.199 45.228 45.100 -0.118 0.000 0.641 352 G HN 0.537 nan 8.290 nan 0.000 0.527 353 I N 0.727 121.126 120.570 -0.287 0.000 2.365 353 I HA 0.752 4.922 4.170 0.000 0.000 0.291 353 I C -0.367 175.588 176.117 -0.270 0.000 1.004 353 I CA -1.782 59.241 61.300 -0.462 0.000 1.311 353 I CB 0.964 38.631 38.000 -0.554 0.000 1.401 353 I HN 0.004 nan 8.210 nan 0.000 0.491 354 K N 7.554 127.811 120.400 -0.238 0.000 2.354 354 K HA 0.668 4.988 4.320 0.000 0.000 0.257 354 K C -0.546 176.027 176.600 -0.045 0.000 1.062 354 K CA -0.192 56.035 56.287 -0.101 0.000 0.971 354 K CB 1.176 33.645 32.500 -0.053 0.000 1.305 354 K HN 0.644 nan 8.250 nan 0.000 0.449 355 A N 2.258 125.062 122.820 -0.027 0.000 2.301 355 A HA 0.311 4.632 4.320 0.000 0.000 0.298 355 A C -0.433 177.184 177.584 0.055 0.000 1.185 355 A CA -0.509 51.546 52.037 0.030 0.000 0.830 355 A CB 0.625 19.640 19.000 0.025 0.000 1.112 355 A HN 0.529 nan 8.150 nan 0.000 0.508 356 Q N 2.831 122.687 119.800 0.093 0.000 2.673 356 Q HA 0.422 4.762 4.340 0.000 0.000 0.224 356 Q C -0.485 175.622 176.000 0.178 0.000 1.226 356 Q CA -0.151 55.723 55.803 0.119 0.000 1.019 356 Q CB 0.058 28.876 28.738 0.134 0.000 1.312 356 Q HN 0.559 nan 8.270 nan 0.000 0.566 357 V N 2.705 122.707 119.914 0.146 0.000 3.061 357 V HA 0.122 4.242 4.120 0.000 0.000 0.306 357 V C 0.165 176.380 176.094 0.201 0.000 1.118 357 V CA 0.586 62.993 62.300 0.180 0.000 1.231 357 V CB 0.907 32.798 31.823 0.114 0.000 0.956 357 V HN 0.812 nan 8.190 nan 0.000 0.499 358 T N 2.724 117.417 114.554 0.232 0.000 4.054 358 T HA 0.543 4.893 4.350 0.000 0.000 0.353 358 T C -0.263 174.491 174.700 0.090 0.000 0.979 358 T CA 0.125 62.292 62.100 0.111 0.000 1.047 358 T CB 1.158 70.022 68.868 -0.007 0.000 1.121 358 T HN 1.051 nan 8.240 nan 0.000 0.469 362 A N 0.954 123.801 122.820 0.046 0.000 1.969 362 A HA -0.184 4.136 4.320 0.000 0.000 0.223 362 A C 2.043 179.643 177.584 0.026 0.000 1.218 362 A CA 3.436 55.503 52.037 0.049 0.000 0.667 362 A CB -1.535 17.496 19.000 0.051 0.000 0.826 362 A HN 0.824 nan 8.150 nan 0.000 0.472 363 G N -1.747 107.054 108.800 0.002 0.000 2.453 363 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 363 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 363 G C 1.644 176.528 174.900 -0.027 0.000 1.201 363 G CA 1.073 46.167 45.100 -0.010 0.000 0.784 363 G HN 0.614 nan 8.290 nan 0.000 0.545 364 Q N -0.394 119.370 119.800 -0.059 0.000 2.050 364 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 364 Q C 2.681 178.622 176.000 -0.099 0.000 0.980 364 Q CA 1.239 56.979 55.803 -0.106 0.000 0.840 364 Q CB -0.142 28.495 28.738 -0.168 0.000 0.898 364 Q HN 0.473 nan 8.270 nan 0.000 0.424 365 R N -0.206 120.263 120.500 -0.052 0.000 2.091 365 R HA -0.142 4.198 4.340 0.000 0.000 0.238 365 R C 1.738 178.063 176.300 0.042 0.000 1.136 365 R CA 1.416 57.517 56.100 0.000 0.000 0.959 365 R CB -0.246 30.108 30.300 0.090 0.000 0.856 365 R HN 0.218 nan 8.270 nan 0.000 0.437 366 A N -0.666 122.184 122.820 0.050 0.000 2.235 366 A HA 0.183 4.503 4.320 0.000 0.000 0.208 366 A C 1.625 179.238 177.584 0.050 0.000 1.172 366 A CA 1.014 53.093 52.037 0.069 0.000 0.786 366 A CB -0.123 18.916 19.000 0.065 0.000 0.804 366 A HN 0.542 nan 8.150 nan 0.000 0.479 367 A N -0.877 121.953 122.820 0.017 0.000 1.970 367 A HA 0.222 4.542 4.320 0.000 0.000 0.204 367 A C 1.806 179.399 177.584 0.015 0.000 1.325 367 A CA 0.621 52.664 52.037 0.009 0.000 0.767 367 A CB 0.049 19.037 19.000 -0.021 0.000 0.949 367 A HN 0.259 nan 8.150 nan 0.000 0.481 368 E N 0.065 120.252 120.200 -0.022 0.000 2.190 368 E HA 0.053 4.403 4.350 0.000 0.000 0.191 368 E C 1.888 178.552 176.600 0.108 0.000 0.978 368 E CA 0.981 57.394 56.400 0.020 0.000 0.839 368 E CB -0.165 29.450 29.700 -0.142 0.000 0.787 368 E HN 0.376 nan 8.360 nan 0.000 0.473 369 V N 1.963 121.909 119.914 0.053 0.000 2.597 369 V HA -0.082 4.038 4.120 0.000 0.000 0.220 369 V C 0.992 177.151 176.094 0.108 0.000 1.134 369 V CA 0.761 63.087 62.300 0.043 0.000 1.159 369 V CB -0.573 31.214 31.823 -0.060 0.000 0.788 369 V HN 0.221 nan 8.190 nan 0.000 0.502 370 E N 1.081 121.376 120.200 0.157 0.000 1.814 370 E HA 0.466 4.816 4.350 0.000 0.000 0.264 370 E C 0.473 177.158 176.600 0.142 0.000 1.179 370 E CA 0.597 57.108 56.400 0.186 0.000 0.972 370 E CB 0.114 29.970 29.700 0.260 0.000 1.077 370 E HN 0.630 nan 8.360 nan 0.000 0.417 371 G N 2.971 111.851 108.800 0.133 0.000 3.751 371 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 371 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 371 G C 0.027 174.997 174.900 0.116 0.000 0.911 371 G CA -0.695 44.473 45.100 0.113 0.000 0.869 371 G HN 0.307 nan 8.290 nan 0.000 0.462 372 K N 1.175 121.655 120.400 0.132 0.000 2.118 372 K HA 0.670 4.990 4.320 0.000 0.000 0.267 372 K C 0.660 177.379 176.600 0.199 0.000 0.991 372 K CA 0.593 56.962 56.287 0.136 0.000 0.916 372 K CB 1.365 33.942 32.500 0.127 0.000 1.041 372 K HN 0.302 nan 8.250 nan 0.000 0.455 373 G N 1.041 109.942 108.800 0.169 0.000 2.820 373 G HA2 0.240 4.201 3.960 0.000 0.000 0.291 373 G HA3 0.240 4.201 3.960 0.000 0.000 0.291 373 G C -1.070 173.867 174.900 0.061 0.000 1.323 373 G CA -0.548 44.689 45.100 0.229 0.000 1.055 373 G HN 0.629 nan 8.290 nan 0.000 0.520 374 Q N -0.523 119.259 119.800 -0.030 0.000 2.524 374 Q HA 0.192 4.532 4.340 0.000 0.000 0.246 374 Q C -0.004 175.908 176.000 -0.148 0.000 1.063 374 Q CA 0.369 55.971 55.803 -0.335 0.000 0.945 374 Q CB 0.189 28.718 28.738 -0.347 0.000 1.292 374 Q HN 0.537 nan 8.270 nan 0.000 0.518 375 K N 0.984 121.276 120.400 -0.180 0.000 3.129 375 K HA -0.277 4.044 4.320 0.000 0.000 0.273 375 K C -0.281 176.284 176.600 -0.058 0.000 1.123 375 K CA 1.345 57.576 56.287 -0.093 0.000 0.800 375 K CB -0.840 31.633 32.500 -0.045 0.000 1.238 375 K HN 0.778 nan 8.250 nan 0.000 0.492 376 E N -1.744 118.412 120.200 -0.073 0.000 2.314 376 E HA 0.032 4.382 4.350 0.000 0.000 0.216 376 E C -0.742 175.850 176.600 -0.013 0.000 1.048 376 E CA -0.182 56.205 56.400 -0.021 0.000 1.575 376 E CB 0.444 30.151 29.700 0.013 0.000 3.354 376 E HN 0.104 nan 8.360 nan 0.000 1.075 377 S N 0.832 116.496 115.700 -0.060 0.000 2.510 377 S HA 0.253 4.723 4.470 0.000 0.000 0.279 377 S C 0.885 175.457 174.600 -0.047 0.000 1.284 377 S CA 0.242 58.430 58.200 -0.020 0.000 1.059 377 S CB 1.195 64.367 63.200 -0.047 0.000 0.901 377 S HN 0.410 nan 8.310 nan 0.000 0.491 378 G N 2.078 110.930 108.800 0.087 0.000 3.042 378 G HA2 0.144 4.104 3.960 0.000 0.000 0.212 378 G HA3 0.144 4.104 3.960 0.000 0.000 0.212 378 G C 0.267 174.928 174.900 -0.397 0.000 1.166 378 G CA -0.244 44.880 45.100 0.039 0.000 0.767 378 G HN 0.582 nan 8.290 nan 0.000 0.546 379 V N 1.064 120.752 119.914 -0.377 0.000 2.458 379 V HA 0.243 4.363 4.120 0.000 0.000 0.287 379 V C 0.733 176.540 176.094 -0.478 0.000 1.009 379 V CA 0.139 62.063 62.300 -0.626 0.000 1.091 379 V CB 0.274 31.977 31.823 -0.200 0.000 0.960 379 V HN 0.271 nan 8.190 nan 0.000 0.476 383 Y N 6.311 126.510 120.300 -0.169 0.000 2.350 383 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 383 Y C -0.288 175.137 175.900 -0.792 0.000 1.006 383 Y CA 0.271 58.126 58.100 -0.408 0.000 1.166 383 Y CB 1.168 39.537 38.460 -0.152 0.000 1.168 383 Y HN 0.691 nan 8.280 nan 0.000 0.502 384 T N 3.045 116.688 114.554 -1.518 0.000 2.645 384 T HA 0.824 5.174 4.350 0.000 0.000 0.300 384 T C -0.916 173.041 174.700 -1.238 0.000 1.210 384 T CA -0.162 61.117 62.100 -1.368 0.000 1.034 384 T CB 1.143 69.275 68.868 -1.226 0.000 1.537 384 T HN 0.968 nan 8.240 nan 0.000 0.492 385 G N -0.298 108.112 108.800 -0.651 0.000 2.682 385 G HA2 0.645 4.606 3.960 0.000 0.000 0.290 385 G HA3 0.645 4.606 3.960 0.000 0.000 0.290 385 G C -2.324 172.688 174.900 0.186 0.000 1.425 385 G CA -0.491 44.436 45.100 -0.287 0.000 0.807 385 G HN 0.651 nan 8.290 nan 0.000 0.482 386 W N 0.321 121.670 121.300 0.081 0.000 3.571 386 W HA 0.581 5.241 4.660 0.000 0.000 0.294 386 W C -1.549 175.036 176.519 0.111 0.000 1.257 386 W CA -0.596 56.814 57.345 0.108 0.000 1.206 386 W CB 2.031 31.613 29.460 0.202 0.000 1.325 386 W HN 0.590 nan 8.180 nan 0.000 0.546 387 S N 2.566 117.959 115.700 -0.511 0.000 2.557 387 S HA 0.659 5.129 4.470 0.000 0.000 0.291 387 S C -0.400 173.990 174.600 -0.350 0.000 1.116 387 S CA -0.591 57.450 58.200 -0.265 0.000 0.992 387 S CB 1.721 64.818 63.200 -0.170 0.000 1.028 387 S HN 0.591 nan 8.310 nan 0.000 0.484 388 A N 2.141 124.995 122.820 0.057 0.000 2.582 388 A HA 0.477 4.798 4.320 0.000 0.000 0.336 388 A C 1.266 178.979 177.584 0.216 0.000 1.445 388 A CA -0.568 51.703 52.037 0.390 0.000 0.997 388 A CB -0.397 18.899 19.000 0.494 0.000 1.148 388 A HN 0.943 nan 8.150 nan 0.000 0.514 389 S N 1.603 117.381 115.700 0.130 0.000 2.462 389 S HA -0.219 4.251 4.470 0.000 0.000 0.243 389 S C 1.690 176.255 174.600 -0.058 0.000 1.003 389 S CA 1.968 60.158 58.200 -0.016 0.000 0.970 389 S CB -0.973 62.222 63.200 -0.009 0.000 0.762 389 S HN 1.108 nan 8.310 nan 0.000 0.510 390 T N -2.092 112.509 114.554 0.079 0.000 3.035 390 T HA 0.291 4.641 4.350 0.000 0.000 0.268 390 T C 1.829 176.544 174.700 0.024 0.000 1.109 390 T CA 1.041 63.186 62.100 0.076 0.000 1.119 390 T CB -1.057 67.879 68.868 0.112 0.000 0.900 390 T HN 1.291 nan 8.240 nan 0.000 0.503 391 G N 1.464 110.285 108.800 0.035 0.000 2.168 391 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 391 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 391 G C -0.092 174.806 174.900 -0.003 0.000 0.977 391 G CA 0.524 45.622 45.100 -0.003 0.000 0.659 391 G HN 0.999 nan 8.290 nan 0.000 0.533 392 E N -0.222 120.009 120.200 0.052 0.000 2.299 392 E HA 0.803 5.154 4.350 0.000 0.000 0.260 392 E C 1.222 177.853 176.600 0.051 0.000 0.944 392 E CA 0.084 56.506 56.400 0.036 0.000 0.815 392 E CB 1.146 30.888 29.700 0.070 0.000 1.252 392 E HN 0.603 nan 8.360 nan 0.000 0.418 393 A N 1.469 124.243 122.820 -0.076 0.000 1.968 393 A HA -0.146 4.174 4.320 0.000 0.000 0.217 393 A C 1.685 179.209 177.584 -0.100 0.000 1.169 393 A CA 1.873 53.767 52.037 -0.239 0.000 0.638 393 A CB -0.729 17.801 19.000 -0.782 0.000 0.812 393 A HN 0.775 nan 8.150 nan 0.000 0.446 394 D N -1.064 119.345 120.400 0.016 0.000 2.106 394 D HA -0.232 4.409 4.640 0.000 0.000 0.191 394 D C 1.665 178.186 176.300 0.368 0.000 0.997 394 D CA 1.450 55.616 54.000 0.277 0.000 0.834 394 D CB -0.324 40.664 40.800 0.314 0.000 0.956 394 D HN 0.642 nan 8.370 nan 0.000 0.448 395 W N 0.225 121.643 121.300 0.196 0.000 2.961 395 W HA 0.115 4.776 4.660 0.000 0.000 0.240 395 W C 1.288 178.041 176.519 0.390 0.000 1.305 395 W CA 0.659 58.180 57.345 0.294 0.000 1.465 395 W CB 0.238 29.868 29.460 0.284 0.000 1.135 395 W HN 0.122 nan 8.180 nan 0.000 0.688 396 A N -0.989 121.989 122.820 0.262 0.000 2.115 396 A HA 0.050 4.370 4.320 0.000 0.000 0.211 396 A C 1.547 179.187 177.584 0.093 0.000 1.169 396 A CA 0.476 52.650 52.037 0.229 0.000 0.787 396 A CB -0.138 18.997 19.000 0.226 0.000 0.858 396 A HN 0.160 nan 8.150 nan 0.000 0.474 397 L N -1.344 119.941 121.223 0.104 0.000 2.453 397 L HA 0.174 4.514 4.340 0.000 0.000 0.190 397 L C 2.452 179.361 176.870 0.065 0.000 1.093 397 L CA 1.581 56.533 54.840 0.187 0.000 0.834 397 L CB -1.581 40.641 42.059 0.272 0.000 1.090 397 L HN 0.245 nan 8.230 nan 0.000 0.489 398 S N 1.785 117.534 115.700 0.083 0.000 2.377 398 S HA -0.144 4.326 4.470 0.000 0.000 0.224 398 S C -0.497 174.026 174.600 -0.129 0.000 1.042 398 S CA 2.193 60.422 58.200 0.048 0.000 1.086 398 S CB -1.511 61.779 63.200 0.150 0.000 0.995 398 S HN 0.356 nan 8.310 nan 0.000 0.428 399 P HA -0.086 nan 4.420 nan 0.000 0.218 399 P C 0.888 177.886 177.300 -0.505 0.000 1.146 399 P CA 1.174 63.963 63.100 -0.519 0.000 0.813 399 P CB -0.123 30.951 31.700 -1.043 0.000 0.778 400 L N -3.694 117.156 121.223 -0.621 0.000 2.515 400 L HA 0.245 4.585 4.340 0.000 0.000 0.223 400 L C 2.077 178.494 176.870 -0.756 0.000 1.079 400 L CA 0.919 55.326 54.840 -0.721 0.000 0.857 400 L CB -1.354 40.116 42.059 -0.983 0.000 1.050 400 L HN -0.063 nan 8.230 nan 0.000 0.476 401 F N 0.018 119.884 119.950 -0.141 0.000 2.834 401 F HA 0.429 4.957 4.527 0.000 0.000 0.332 401 F C 1.400 177.261 175.800 0.103 0.000 1.056 401 F CA -0.405 57.564 58.000 -0.051 0.000 1.178 401 F CB 0.298 39.175 39.000 -0.204 0.000 1.037 401 F HN -0.138 nan 8.300 nan 0.000 0.580 402 A N 0.460 123.388 122.820 0.181 0.000 2.520 402 A HA 0.162 4.482 4.320 0.000 0.000 0.245 402 A C 1.569 179.170 177.584 0.027 0.000 1.072 402 A CA 0.623 52.726 52.037 0.110 0.000 0.761 402 A CB 0.349 19.391 19.000 0.069 0.000 1.004 402 A HN 0.259 nan 8.150 nan 0.000 0.499 403 S N 0.853 116.503 115.700 -0.082 0.000 2.383 403 S HA -0.193 4.277 4.470 0.000 0.000 0.229 403 S C 2.017 176.296 174.600 -0.536 0.000 1.030 403 S CA 1.875 59.842 58.200 -0.389 0.000 1.002 403 S CB -0.321 62.664 63.200 -0.358 0.000 0.829 403 S HN 0.868 nan 8.310 nan 0.000 0.467 404 Q N 0.248 119.897 119.800 -0.252 0.000 2.378 404 Q HA 0.060 4.400 4.340 0.000 0.000 0.205 404 Q C 0.530 176.486 176.000 -0.073 0.000 0.954 404 Q CA 0.862 56.562 55.803 -0.172 0.000 0.901 404 Q CB -0.669 28.023 28.738 -0.075 0.000 0.981 404 Q HN 0.482 nan 8.270 nan 0.000 0.483 405 N N 0.328 119.008 118.700 -0.033 0.000 2.362 405 N HA 0.021 4.762 4.740 0.000 0.000 0.204 405 N C -0.675 174.912 175.510 0.128 0.000 1.166 405 N CA -0.024 53.056 53.050 0.048 0.000 0.831 405 N CB -0.060 38.441 38.487 0.024 0.000 1.008 405 N HN 0.208 nan 8.380 nan 0.000 0.472 406 W N 1.970 123.226 121.300 -0.074 0.000 2.148 406 W HA 0.169 4.829 4.660 0.000 0.000 0.347 406 W C -1.864 174.575 176.519 -0.134 0.000 1.288 406 W CA -1.887 55.337 57.345 -0.202 0.000 1.252 406 W CB -0.771 28.665 29.460 -0.040 0.000 1.156 406 W HN -0.006 nan 8.180 nan 0.000 0.580 407 P HA 0.014 nan 4.420 nan 0.000 0.270 407 P C -1.672 175.761 177.300 0.222 0.000 1.223 407 P CA -0.447 62.701 63.100 0.079 0.000 0.785 407 P CB 0.355 32.062 31.700 0.012 0.000 0.923 408 P HA 0.011 nan 4.420 nan 0.000 0.255 408 P C 0.500 177.887 177.300 0.144 0.000 1.357 408 P CA 0.642 63.835 63.100 0.154 0.000 0.839 408 P CB -0.191 31.593 31.700 0.139 0.000 1.356 409 T N -0.634 114.008 114.554 0.147 0.000 2.851 409 T HA 0.043 4.393 4.350 0.000 0.000 0.262 409 T C 0.891 175.672 174.700 0.135 0.000 1.043 409 T CA 1.030 63.208 62.100 0.131 0.000 1.140 409 T CB -0.128 68.811 68.868 0.118 0.000 0.872 409 T HN 0.075 nan 8.240 nan 0.000 0.446 410 L N -2.406 118.897 121.223 0.133 0.000 2.780 410 L HA 0.467 4.807 4.340 0.000 0.000 0.265 410 L C -1.526 175.445 176.870 0.169 0.000 1.003 410 L CA -0.871 54.055 54.840 0.143 0.000 1.056 410 L CB 0.450 42.566 42.059 0.094 0.000 1.605 410 L HN -0.018 nan 8.230 nan 0.000 0.354 411 F N 2.089 121.961 119.950 -0.130 0.000 2.974 411 F HA 0.378 4.905 4.527 0.000 0.000 0.292 411 F C 0.996 176.655 175.800 -0.235 0.000 1.209 411 F CA -0.257 57.633 58.000 -0.183 0.000 1.366 411 F CB -0.525 38.295 39.000 -0.301 0.000 1.033 411 F HN 0.333 nan 8.300 nan 0.000 0.516 412 N N 0.821 119.388 118.700 -0.222 0.000 3.250 412 N HA -0.046 4.694 4.740 0.000 0.000 0.307 412 N C 1.328 176.526 175.510 -0.518 0.000 1.355 412 N CA 0.517 53.419 53.050 -0.247 0.000 1.192 412 N CB 0.080 38.612 38.487 0.076 0.000 1.478 412 N HN 0.339 nan 8.380 nan 0.000 0.543 413 T N -2.892 111.351 114.554 -0.518 0.000 2.969 413 T HA -0.133 4.218 4.350 0.000 0.000 0.271 413 T C 1.419 176.012 174.700 -0.179 0.000 1.127 413 T CA 1.138 62.981 62.100 -0.430 0.000 1.102 413 T CB -0.035 68.678 68.868 -0.258 0.000 0.855 413 T HN 0.261 nan 8.240 nan 0.000 0.536 414 A N 0.142 122.913 122.820 -0.083 0.000 2.267 414 A HA 0.565 4.885 4.320 0.000 0.000 0.213 414 A C 0.704 178.370 177.584 0.137 0.000 1.192 414 A CA -0.598 51.505 52.037 0.110 0.000 0.851 414 A CB -0.585 18.568 19.000 0.255 0.000 0.881 414 A HN 0.456 nan 8.150 nan 0.000 0.494 415 F N -1.828 117.940 119.950 -0.303 0.000 2.891 415 F HA -0.243 4.284 4.527 0.000 0.000 0.272 415 F C 0.161 175.921 175.800 -0.067 0.000 1.004 415 F CA 0.486 57.930 58.000 -0.926 0.000 0.938 415 F CB -2.413 35.770 39.000 -1.361 0.000 0.939 415 F HN 0.492 nan 8.300 nan 0.000 0.833 416 Y N 0.811 121.348 120.300 0.396 0.000 2.301 416 Y HA 0.613 5.163 4.550 0.000 0.000 0.325 416 Y C 0.242 176.475 175.900 0.556 0.000 1.203 416 Y CA -0.386 57.954 58.100 0.401 0.000 1.255 416 Y CB 1.562 40.187 38.460 0.274 0.000 1.232 416 Y HN 0.148 nan 8.280 nan 0.000 0.501 417 S N 4.162 119.644 115.700 -0.364 0.000 2.546 417 S HA 0.522 4.992 4.470 0.000 0.000 0.272 417 S C -1.928 172.329 174.600 -0.572 0.000 1.140 417 S CA -0.744 57.285 58.200 -0.286 0.000 0.920 417 S CB 0.832 64.017 63.200 -0.025 0.000 1.083 417 S HN 0.823 nan 8.310 nan 0.000 0.476 418 N N 2.239 120.738 118.700 -0.335 0.000 2.648 418 N HA 0.261 5.001 4.740 0.000 0.000 0.272 418 N C 0.136 175.557 175.510 -0.147 0.000 1.118 418 N CA -0.424 52.486 53.050 -0.234 0.000 0.973 418 N CB 1.215 39.606 38.487 -0.160 0.000 1.565 418 N HN 0.464 nan 8.380 nan 0.000 0.542 419 K N 1.462 121.772 120.400 -0.149 0.000 2.020 419 K HA -0.159 4.161 4.320 0.000 0.000 0.212 419 K C 1.211 177.680 176.600 -0.218 0.000 1.050 419 K CA 2.064 58.256 56.287 -0.157 0.000 0.929 419 K CB 0.045 32.461 32.500 -0.139 0.000 0.714 419 K HN 0.669 nan 8.250 nan 0.000 0.443 420 Q N -0.545 119.096 119.800 -0.265 0.000 2.124 420 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 420 Q C 2.040 177.688 176.000 -0.586 0.000 0.977 420 Q CA 1.574 57.057 55.803 -0.533 0.000 0.850 420 Q CB -0.024 28.459 28.738 -0.425 0.000 0.901 420 Q HN 0.146 nan 8.270 nan 0.000 0.429 421 V N 1.042 120.860 119.914 -0.160 0.000 2.379 421 V HA -0.216 3.904 4.120 0.000 0.000 0.245 421 V C 1.280 177.392 176.094 0.030 0.000 1.044 421 V CA 1.937 64.272 62.300 0.058 0.000 1.036 421 V CB -0.471 31.451 31.823 0.165 0.000 0.664 421 V HN 0.262 nan 8.190 nan 0.000 0.453 422 D N 0.262 120.640 120.400 -0.037 0.000 2.123 422 D HA -0.166 4.474 4.640 0.000 0.000 0.196 422 D C 1.960 178.233 176.300 -0.045 0.000 0.992 422 D CA 1.459 55.443 54.000 -0.026 0.000 0.833 422 D CB -0.205 40.552 40.800 -0.071 0.000 0.954 422 D HN 0.417 nan 8.370 nan 0.000 0.455 423 D N -0.439 119.874 120.400 -0.144 0.000 2.117 423 D HA -0.117 4.523 4.640 0.000 0.000 0.198 423 D C 1.944 178.214 176.300 -0.050 0.000 0.982 423 D CA 0.587 54.499 54.000 -0.147 0.000 0.828 423 D CB -0.277 40.366 40.800 -0.263 0.000 0.967 423 D HN 0.193 nan 8.370 nan 0.000 0.464 424 F N 1.319 121.237 119.950 -0.053 0.000 2.126 424 F HA -0.095 4.433 4.527 0.000 0.000 0.299 424 F C 2.524 178.231 175.800 -0.155 0.000 1.096 424 F CA 0.461 58.398 58.000 -0.106 0.000 1.255 424 F CB -1.055 37.891 39.000 -0.090 0.000 0.997 424 F HN -0.065 nan 8.300 nan 0.000 0.479 425 L N -0.692 120.607 121.223 0.126 0.000 2.046 425 L HA -0.205 4.135 4.340 0.000 0.000 0.208 425 L C 2.691 179.591 176.870 0.050 0.000 1.077 425 L CA 1.162 56.054 54.840 0.086 0.000 0.747 425 L CB -1.102 41.061 42.059 0.173 0.000 0.896 425 L HN 0.130 nan 8.230 nan 0.000 0.432 426 A N -0.399 122.452 122.820 0.051 0.000 1.877 426 A HA -0.249 4.071 4.320 0.000 0.000 0.216 426 A C 2.241 179.838 177.584 0.021 0.000 1.186 426 A CA 1.579 53.644 52.037 0.046 0.000 0.620 426 A CB -0.497 18.519 19.000 0.026 0.000 0.822 426 A HN 0.448 nan 8.150 nan 0.000 0.443 427 Q N -0.778 119.023 119.800 0.003 0.000 2.050 427 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 427 Q C 2.471 178.423 176.000 -0.080 0.000 0.980 427 Q CA 1.307 57.100 55.803 -0.017 0.000 0.840 427 Q CB -0.424 28.324 28.738 0.016 0.000 0.898 427 Q HN 0.679 nan 8.270 nan 0.000 0.424 428 A N 0.803 123.510 122.820 -0.188 0.000 1.927 428 A HA -0.215 4.105 4.320 0.000 0.000 0.220 428 A C 1.933 179.421 177.584 -0.160 0.000 1.185 428 A CA 1.390 53.224 52.037 -0.338 0.000 0.639 428 A CB -0.597 17.890 19.000 -0.853 0.000 0.820 428 A HN 0.289 nan 8.150 nan 0.000 0.451 429 L N -0.725 120.456 121.223 -0.070 0.000 2.465 429 L HA -0.019 4.321 4.340 0.000 0.000 0.224 429 L C 1.806 178.692 176.870 0.027 0.000 1.145 429 L CA 1.568 56.398 54.840 -0.017 0.000 0.834 429 L CB -0.305 41.797 42.059 0.070 0.000 0.944 429 L HN 0.345 nan 8.230 nan 0.000 0.451 430 K N -1.902 118.506 120.400 0.013 0.000 2.372 430 K HA 0.156 4.476 4.320 0.000 0.000 0.200 430 K C 0.404 177.011 176.600 0.012 0.000 1.022 430 K CA 0.060 56.365 56.287 0.030 0.000 1.125 430 K CB 0.528 33.043 32.500 0.026 0.000 0.855 430 K HN 0.133 nan 8.250 nan 0.000 0.524 431 T N -0.752 113.796 114.554 -0.010 0.000 2.903 431 T HA 0.289 4.639 4.350 0.000 0.000 0.299 431 T C -0.781 173.915 174.700 -0.005 0.000 1.093 431 T CA -0.662 61.429 62.100 -0.015 0.000 1.002 431 T CB 1.333 70.177 68.868 -0.040 0.000 1.127 431 T HN -0.008 nan 8.240 nan 0.000 0.488 432 N N 1.849 120.554 118.700 0.008 0.000 2.234 432 N HA 0.183 4.924 4.740 0.000 0.000 0.227 432 N C -0.826 174.699 175.510 0.024 0.000 1.151 432 N CA -0.287 52.784 53.050 0.036 0.000 0.865 432 N CB 0.482 39.000 38.487 0.051 0.000 1.066 432 N HN 0.500 nan 8.380 nan 0.000 0.515 433 D N 1.025 121.422 120.400 -0.004 0.000 2.344 433 D HA 0.065 4.705 4.640 0.000 0.000 0.253 433 D C -1.637 174.665 176.300 0.003 0.000 1.255 433 D CA -1.927 52.069 54.000 -0.007 0.000 0.894 433 D CB 1.345 42.129 40.800 -0.026 0.000 1.067 433 D HN 0.101 nan 8.370 nan 0.000 0.492 434 P HA -0.152 nan 4.420 nan 0.000 0.216 434 P C 0.993 178.346 177.300 0.088 0.000 1.153 434 P CA 1.375 64.548 63.100 0.121 0.000 0.858 434 P CB 0.256 32.029 31.700 0.121 0.000 0.789 435 A N -0.332 122.509 122.820 0.036 0.000 1.898 435 A HA -0.206 4.115 4.320 0.000 0.000 0.216 435 A C 2.308 179.873 177.584 -0.032 0.000 1.181 435 A CA 1.473 53.517 52.037 0.012 0.000 0.620 435 A CB -1.120 17.879 19.000 -0.001 0.000 0.819 435 A HN 0.049 nan 8.150 nan 0.000 0.442 436 E N 0.271 120.437 120.200 -0.057 0.000 2.051 436 E HA -0.155 4.195 4.350 0.000 0.000 0.192 436 E C 2.010 178.501 176.600 -0.182 0.000 0.991 436 E CA 1.299 57.636 56.400 -0.104 0.000 0.799 436 E CB -0.271 29.375 29.700 -0.090 0.000 0.748 436 E HN 0.645 nan 8.360 nan 0.000 0.449 437 K N -0.199 120.065 120.400 -0.227 0.000 2.097 437 K HA -0.081 4.239 4.320 0.000 0.000 0.206 437 K C 2.208 178.575 176.600 -0.388 0.000 1.049 437 K CA 1.526 57.555 56.287 -0.431 0.000 0.933 437 K CB -0.169 31.987 32.500 -0.573 0.000 0.717 437 K HN 0.046 nan 8.250 nan 0.000 0.442 438 T N 0.732 115.180 114.554 -0.176 0.000 2.746 438 T HA -0.148 4.202 4.350 0.000 0.000 0.267 438 T C 1.814 176.498 174.700 -0.027 0.000 1.039 438 T CA 1.042 63.182 62.100 0.065 0.000 1.142 438 T CB -0.077 68.881 68.868 0.150 0.000 0.866 438 T HN 0.239 nan 8.240 nan 0.000 0.444 439 R N 0.496 120.931 120.500 -0.108 0.000 2.070 439 R HA -0.001 4.339 4.340 0.000 0.000 0.232 439 R C 2.472 178.599 176.300 -0.289 0.000 1.138 439 R CA 1.269 57.271 56.100 -0.163 0.000 0.936 439 R CB -0.554 29.654 30.300 -0.154 0.000 0.839 439 R HN 0.368 nan 8.270 nan 0.000 0.429 440 L N -0.400 120.601 121.223 -0.370 0.000 2.127 440 L HA -0.221 4.119 4.340 0.000 0.000 0.211 440 L C 2.252 178.829 176.870 -0.488 0.000 1.089 440 L CA 1.289 55.803 54.840 -0.543 0.000 0.757 440 L CB -0.479 41.293 42.059 -0.477 0.000 0.899 440 L HN 0.259 nan 8.230 nan 0.000 0.434 441 Y N -0.245 119.925 120.300 -0.216 0.000 2.395 441 Y HA -0.144 4.406 4.550 0.000 0.000 0.293 441 Y C 2.594 178.443 175.900 -0.085 0.000 1.123 441 Y CA 0.861 58.895 58.100 -0.110 0.000 1.227 441 Y CB -0.264 38.157 38.460 -0.064 0.000 1.012 441 Y HN 0.089 nan 8.280 nan 0.000 0.552 442 K N 0.161 120.570 120.400 0.015 0.000 2.103 442 K HA -0.095 4.225 4.320 0.000 0.000 0.204 442 K C 2.254 178.828 176.600 -0.044 0.000 1.052 442 K CA 0.968 57.253 56.287 -0.004 0.000 0.945 442 K CB -0.148 32.325 32.500 -0.045 0.000 0.722 442 K HN 0.202 nan 8.250 nan 0.000 0.443 443 A N 1.328 124.015 122.820 -0.221 0.000 1.858 443 A HA -0.122 4.198 4.320 0.000 0.000 0.216 443 A C 2.361 179.917 177.584 -0.048 0.000 1.190 443 A CA 1.951 53.810 52.037 -0.296 0.000 0.617 443 A CB -0.941 17.457 19.000 -1.002 0.000 0.827 443 A HN 0.467 nan 8.150 nan 0.000 0.443 444 A N -0.765 122.048 122.820 -0.011 0.000 1.883 444 A HA -0.254 4.066 4.320 0.000 0.000 0.217 444 A C 2.137 179.773 177.584 0.087 0.000 1.186 444 A CA 1.828 53.996 52.037 0.219 0.000 0.624 444 A CB -0.689 18.454 19.000 0.238 0.000 0.822 444 A HN 0.659 nan 8.150 nan 0.000 0.444 445 Q N -0.729 119.117 119.800 0.076 0.000 2.167 445 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 445 Q C 1.376 177.432 176.000 0.093 0.000 0.970 445 Q CA 1.291 57.131 55.803 0.062 0.000 0.855 445 Q CB -0.161 28.676 28.738 0.164 0.000 0.911 445 Q HN 0.593 nan 8.270 nan 0.000 0.438 446 D N 0.484 120.970 120.400 0.142 0.000 2.144 446 D HA -0.096 4.544 4.640 0.000 0.000 0.200 446 D C 1.782 178.126 176.300 0.074 0.000 0.978 446 D CA 0.899 54.991 54.000 0.154 0.000 0.833 446 D CB 0.018 40.908 40.800 0.150 0.000 0.961 446 D HN 0.269 nan 8.370 nan 0.000 0.470 447 I N 0.604 121.218 120.570 0.074 0.000 2.233 447 I HA -0.189 3.981 4.170 0.000 0.000 0.243 447 I C 2.382 178.488 176.117 -0.019 0.000 1.093 447 I CA 0.633 61.975 61.300 0.071 0.000 1.380 447 I CB -0.144 37.937 38.000 0.136 0.000 1.067 447 I HN -0.068 nan 8.210 nan 0.000 0.413 448 I N 0.065 120.537 120.570 -0.164 0.000 2.127 448 I HA -0.353 3.817 4.170 0.000 0.000 0.241 448 I C 2.536 178.432 176.117 -0.368 0.000 1.075 448 I CA 1.636 62.641 61.300 -0.492 0.000 1.334 448 I CB -0.590 36.843 38.000 -0.945 0.000 1.040 448 I HN 0.513 nan 8.210 nan 0.000 0.405 449 W N 2.743 123.763 121.300 -0.467 0.000 2.364 449 W HA -0.268 4.392 4.660 0.000 0.000 0.281 449 W C 2.468 178.838 176.519 -0.248 0.000 1.219 449 W CA 2.219 59.291 57.345 -0.455 0.000 1.220 449 W CB 0.002 28.886 29.460 -0.961 0.000 1.127 449 W HN 0.438 nan 8.180 nan 0.000 0.556 450 Q N -0.577 119.163 119.800 -0.099 0.000 2.204 450 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 450 Q C 1.671 177.647 176.000 -0.040 0.000 0.946 450 Q CA 0.943 56.706 55.803 -0.066 0.000 0.859 450 Q CB -0.965 27.787 28.738 0.022 0.000 0.946 450 Q HN 0.183 nan 8.270 nan 0.000 0.474 451 E N 1.341 121.530 120.200 -0.017 0.000 2.265 451 E HA -0.051 4.299 4.350 0.000 0.000 0.196 451 E C -0.081 176.524 176.600 0.009 0.000 0.996 451 E CA 0.780 57.218 56.400 0.063 0.000 0.832 451 E CB -0.020 29.828 29.700 0.245 0.000 0.756 451 E HN 0.311 nan 8.360 nan 0.000 0.491 452 S N 1.053 116.682 115.700 -0.119 0.000 3.484 452 S HA -0.107 4.363 4.470 0.000 0.000 0.384 452 S C -1.686 172.872 174.600 -0.070 0.000 0.932 452 S CA 0.528 58.639 58.200 -0.149 0.000 1.293 452 S CB -0.494 62.641 63.200 -0.108 0.000 0.919 452 S HN 0.335 nan 8.310 nan 0.000 0.540 453 P HA 0.130 nan 4.420 nan 0.000 0.255 453 P C 0.036 177.472 177.300 0.227 0.000 1.248 453 P CA 0.484 63.616 63.100 0.054 0.000 0.807 453 P CB 0.252 31.939 31.700 -0.021 0.000 1.150 454 W N 0.002 121.239 121.300 -0.105 0.000 2.894 454 W HA 0.501 5.161 4.660 0.000 0.000 0.345 454 W C 0.113 176.544 176.519 -0.147 0.000 1.152 454 W CA -1.047 56.254 57.345 -0.075 0.000 1.089 454 W CB 0.710 30.144 29.460 -0.042 0.000 1.454 454 W HN -0.378 nan 8.180 nan 0.000 0.589 455 I N 4.120 124.768 120.570 0.130 0.000 2.833 455 I HA 0.123 4.293 4.170 0.000 0.000 0.286 455 I C -2.067 174.101 176.117 0.084 0.000 1.287 455 I CA -1.666 59.610 61.300 -0.039 0.000 1.046 455 I CB 0.952 38.910 38.000 -0.070 0.000 1.612 455 I HN -0.180 nan 8.210 nan 0.000 0.585 456 P HA 0.034 nan 4.420 nan 0.000 0.258 456 P C 0.673 178.127 177.300 0.255 0.000 1.214 456 P CA 0.347 63.648 63.100 0.334 0.000 0.872 456 P CB 0.833 32.837 31.700 0.507 0.000 0.890 457 L N 4.123 125.478 121.223 0.220 0.000 1.960 457 L HA 0.026 4.367 4.340 0.000 0.000 0.209 457 L C 1.500 178.467 176.870 0.161 0.000 1.090 457 L CA 1.394 56.341 54.840 0.178 0.000 0.759 457 L CB -0.665 41.504 42.059 0.183 0.000 0.892 457 L HN 0.253 nan 8.230 nan 0.000 0.436 458 V N -4.400 115.585 119.914 0.119 0.000 3.226 458 V HA 0.546 4.667 4.120 0.000 0.000 0.304 458 V C -0.992 175.112 176.094 0.017 0.000 1.336 458 V CA -0.904 61.411 62.300 0.025 0.000 1.066 458 V CB 2.301 34.021 31.823 -0.172 0.000 1.087 458 V HN -0.184 nan 8.190 nan 0.000 0.451 459 V N 1.690 121.595 119.914 -0.015 0.000 2.349 459 V HA 0.435 4.555 4.120 0.000 0.000 0.284 459 V C 0.275 176.337 176.094 -0.053 0.000 1.014 459 V CA -0.301 62.007 62.300 0.013 0.000 0.826 459 V CB 0.817 32.679 31.823 0.065 0.000 1.009 459 V HN 1.017 nan 8.190 nan 0.000 0.431 460 E N 3.299 123.452 120.200 -0.078 0.000 2.458 460 E HA 0.108 4.458 4.350 0.000 0.000 0.264 460 E C -0.265 176.367 176.600 0.054 0.000 1.097 460 E CA 0.335 56.703 56.400 -0.053 0.000 0.973 460 E CB 0.794 30.523 29.700 0.047 0.000 0.963 460 E HN 0.495 nan 8.360 nan 0.000 0.451 461 K N 1.347 121.819 120.400 0.120 0.000 2.203 461 K HA 0.399 4.719 4.320 0.000 0.000 0.251 461 K C -0.651 176.076 176.600 0.213 0.000 0.944 461 K CA -0.638 55.746 56.287 0.161 0.000 0.829 461 K CB 1.213 33.834 32.500 0.201 0.000 1.125 461 K HN 0.299 nan 8.250 nan 0.000 0.430 462 L N 2.467 123.811 121.223 0.203 0.000 2.326 462 L HA 0.336 4.676 4.340 0.000 0.000 0.278 462 L C -0.418 176.604 176.870 0.254 0.000 1.092 462 L CA -0.971 54.037 54.840 0.281 0.000 0.810 462 L CB 1.244 43.422 42.059 0.200 0.000 1.153 462 L HN 0.245 nan 8.230 nan 0.000 0.439 463 V N 2.281 122.368 119.914 0.288 0.000 2.313 463 V HA 0.395 4.515 4.120 0.000 0.000 0.278 463 V C 0.089 176.329 176.094 0.244 0.000 1.017 463 V CA -0.340 62.024 62.300 0.106 0.000 0.823 463 V CB 1.142 32.857 31.823 -0.180 0.000 1.010 463 V HN 0.914 nan 8.190 nan 0.000 0.443 464 S N 3.751 119.557 115.700 0.178 0.000 2.634 464 S HA 1.008 5.478 4.470 0.000 0.000 0.296 464 S C -0.545 173.984 174.600 -0.119 0.000 1.104 464 S CA -0.296 57.974 58.200 0.117 0.000 0.920 464 S CB 2.637 65.922 63.200 0.143 0.000 1.111 464 S HN 1.429 nan 8.310 nan 0.000 0.493 465 A N 0.862 123.474 122.820 -0.347 0.000 2.594 465 A HA 0.894 5.214 4.320 0.000 0.000 0.295 465 A C -1.150 176.132 177.584 -0.504 0.000 1.071 465 A CA -0.784 51.032 52.037 -0.368 0.000 0.685 465 A CB 1.058 19.910 19.000 -0.247 0.000 1.285 465 A HN 1.810 nan 8.150 nan 0.000 0.405 466 H N -0.918 117.953 119.070 -0.333 0.000 3.042 466 H HA 0.739 5.295 4.556 0.000 0.000 0.346 466 H C -0.409 174.829 175.328 -0.151 0.000 1.294 466 H CA -0.078 55.809 56.048 -0.268 0.000 1.141 466 H CB 0.925 30.590 29.762 -0.161 0.000 1.872 466 H HN 0.876 nan 8.280 nan 0.000 0.541 467 S N 0.993 116.728 115.700 0.058 0.000 2.525 467 S HA 0.025 4.495 4.470 0.000 0.000 0.285 467 S C 1.019 175.702 174.600 0.139 0.000 1.283 467 S CA -0.366 57.849 58.200 0.026 0.000 1.072 467 S CB 0.258 63.451 63.200 -0.012 0.000 0.867 467 S HN 0.701 nan 8.310 nan 0.000 0.492 468 K N 4.156 124.582 120.400 0.042 0.000 2.144 468 K HA -0.154 4.166 4.320 0.000 0.000 0.209 468 K C 1.766 178.406 176.600 0.067 0.000 1.047 468 K CA 2.014 58.338 56.287 0.062 0.000 0.927 468 K CB -0.225 32.278 32.500 0.004 0.000 0.716 468 K HN 0.635 nan 8.250 nan 0.000 0.454 469 N N 0.202 118.919 118.700 0.029 0.000 2.205 469 N HA -0.158 4.582 4.740 0.000 0.000 0.186 469 N C 0.333 175.835 175.510 -0.013 0.000 1.015 469 N CA 0.569 53.620 53.050 0.002 0.000 0.862 469 N CB -0.124 38.353 38.487 -0.017 0.000 0.986 469 N HN 0.211 nan 8.380 nan 0.000 0.429 470 L N 2.127 123.339 121.223 -0.017 0.000 2.361 470 L HA 0.104 4.445 4.340 0.000 0.000 0.278 470 L C 0.102 176.865 176.870 -0.178 0.000 1.113 470 L CA 0.055 54.837 54.840 -0.097 0.000 0.849 470 L CB 0.531 42.502 42.059 -0.146 0.000 1.155 470 L HN 0.147 nan 8.230 nan 0.000 0.452 471 T N -0.049 114.427 114.554 -0.130 0.000 2.908 471 T HA 0.600 4.950 4.350 0.000 0.000 0.290 471 T C 0.643 175.270 174.700 -0.122 0.000 1.034 471 T CA 0.028 62.038 62.100 -0.150 0.000 1.010 471 T CB 1.871 70.708 68.868 -0.051 0.000 1.068 471 T HN 0.903 nan 8.240 nan 0.000 0.481 472 G N 0.842 109.530 108.800 -0.186 0.000 2.160 472 G HA2 -0.229 3.732 3.960 0.000 0.000 0.251 472 G HA3 -0.229 3.732 3.960 0.000 0.000 0.251 472 G C -0.194 174.663 174.900 -0.073 0.000 1.008 472 G CA 0.180 45.266 45.100 -0.022 0.000 0.724 472 G HN 0.946 nan 8.290 nan 0.000 0.514 473 F N 0.840 120.514 119.950 -0.460 0.000 2.359 473 F HA 0.624 5.151 4.527 0.000 0.000 0.369 473 F C 0.039 175.643 175.800 -0.327 0.000 1.084 473 F CA -1.462 56.358 58.000 -0.300 0.000 1.096 473 F CB 0.469 39.209 39.000 -0.434 0.000 1.335 473 F HN 0.091 nan 8.300 nan 0.000 0.457 474 W N 6.383 127.795 121.300 0.185 0.000 2.512 474 W HA 0.559 5.219 4.660 0.000 0.000 0.335 474 W C -0.265 176.446 176.519 0.319 0.000 1.088 474 W CA -0.820 56.677 57.345 0.254 0.000 1.236 474 W CB 0.763 30.297 29.460 0.123 0.000 1.307 474 W HN 0.240 nan 8.180 nan 0.000 0.567 478 D N 1.054 121.403 120.400 -0.085 0.000 2.328 478 D HA 0.016 4.656 4.640 0.000 0.000 0.221 478 D C 0.684 176.910 176.300 -0.124 0.000 1.072 478 D CA 1.380 55.323 54.000 -0.095 0.000 0.850 478 D CB -0.271 40.453 40.800 -0.126 0.000 0.922 478 D HN 0.353 nan 8.370 nan 0.000 0.516 479 T N -4.948 109.499 114.554 -0.177 0.000 5.658 479 T HA -0.140 4.211 4.350 0.000 0.000 0.271 479 T C 0.767 175.149 174.700 -0.529 0.000 2.170 479 T CA 0.851 62.773 62.100 -0.296 0.000 3.657 479 T CB -2.249 66.615 68.868 -0.008 0.000 0.929 479 T HN 0.521 nan 8.240 nan 0.000 1.134 480 G N 0.126 108.656 108.800 -0.450 0.000 2.543 480 G HA2 0.658 4.618 3.960 0.000 0.000 0.290 480 G HA3 0.658 4.618 3.960 0.000 0.000 0.290 480 G C -0.540 173.984 174.900 -0.626 0.000 1.310 480 G CA -1.150 43.634 45.100 -0.527 0.000 1.025 480 G HN 0.453 nan 8.290 nan 0.000 0.502 481 F N -1.085 118.932 119.950 0.112 0.000 2.551 481 F HA 0.552 5.079 4.527 0.000 0.000 0.316 481 F C 0.416 176.297 175.800 0.135 0.000 1.089 481 F CA -0.853 57.269 58.000 0.202 0.000 0.915 481 F CB 2.672 41.898 39.000 0.376 0.000 1.186 481 F HN 0.373 nan 8.300 nan 0.000 0.456 482 S N 3.026 118.886 115.700 0.267 0.000 2.474 482 S HA 0.603 5.073 4.470 0.000 0.000 0.321 482 S C -0.675 173.913 174.600 -0.020 0.000 1.080 482 S CA -0.470 57.735 58.200 0.008 0.000 1.106 482 S CB -0.118 63.109 63.200 0.044 0.000 0.984 482 S HN 0.567 nan 8.310 nan 0.000 0.464 483 F N 2.204 121.970 119.950 -0.307 0.000 2.671 483 F HA 0.518 5.045 4.527 0.000 0.000 0.384 483 F C 0.786 176.464 175.800 -0.203 0.000 1.351 483 F CA -0.725 56.994 58.000 -0.468 0.000 1.151 483 F CB -0.299 37.955 39.000 -1.244 0.000 1.147 483 F HN 0.536 nan 8.300 nan 0.000 0.513 484 E N 1.074 121.134 120.200 -0.234 0.000 2.118 484 E HA -0.177 4.173 4.350 0.000 0.000 0.195 484 E C 0.551 177.126 176.600 -0.042 0.000 0.992 484 E CA 1.833 58.139 56.400 -0.158 0.000 0.804 484 E CB 0.114 29.734 29.700 -0.134 0.000 0.741 484 E HN 0.462 nan 8.360 nan 0.000 0.458 485 D N -0.363 120.045 120.400 0.013 0.000 2.501 485 D HA 0.170 4.810 4.640 0.000 0.000 0.226 485 D C -0.509 175.828 176.300 0.062 0.000 1.198 485 D CA 0.019 54.042 54.000 0.038 0.000 0.830 485 D CB 0.573 41.404 40.800 0.052 0.000 1.014 485 D HN 0.128 nan 8.370 nan 0.000 0.496 486 A N 1.036 123.903 122.820 0.079 0.000 2.587 486 A HA 0.156 4.476 4.320 0.000 0.000 0.235 486 A C 0.184 177.811 177.584 0.071 0.000 1.044 486 A CA 0.749 52.843 52.037 0.096 0.000 0.754 486 A CB 0.361 19.461 19.000 0.166 0.000 0.968 486 A HN 0.064 nan 8.150 nan 0.000 0.509 487 D N 0.972 121.394 120.400 0.038 0.000 2.736 487 D HA 0.428 5.069 4.640 0.000 0.000 0.223 487 D C -1.230 175.065 176.300 -0.008 0.000 1.231 487 D CA -0.386 53.624 54.000 0.016 0.000 0.818 487 D CB 1.122 41.931 40.800 0.013 0.000 1.587 487 D HN 0.403 nan 8.370 nan 0.000 0.463 488 L N 3.368 124.583 121.223 -0.013 0.000 2.275 488 L HA 0.393 4.733 4.340 0.000 0.000 0.288 488 L C 0.021 176.880 176.870 -0.018 0.000 1.046 488 L CA -0.206 54.618 54.840 -0.026 0.000 0.805 488 L CB 0.919 42.957 42.059 -0.035 0.000 1.193 488 L HN 0.564 nan 8.230 nan 0.000 0.426 489 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 489 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 489 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 489 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 489 Q HN 0.000 nan 8.270 nan 0.000 0.481