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 3jse_1_E DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.375 177.584 -0.349 0.000 1.274 7 A CA 0.000 51.819 52.037 -0.363 0.000 0.836 7 A CB 0.000 18.656 19.000 -0.574 0.000 0.831 8 Y N 1.580 121.879 120.300 -0.002 0.000 2.596 8 Y HA 0.374 4.924 4.550 0.000 0.000 0.316 8 Y C 1.205 177.135 175.900 0.049 0.000 1.156 8 Y CA 0.633 58.759 58.100 0.044 0.000 1.300 8 Y CB 0.216 38.738 38.460 0.103 0.000 1.130 8 Y HN 0.476 nan 8.280 nan 0.000 0.518 9 D N -0.568 119.879 120.400 0.078 0.000 2.474 9 D HA 0.131 4.772 4.640 0.000 0.000 0.213 9 D C 1.485 177.806 176.300 0.035 0.000 1.120 9 D CA 0.399 54.414 54.000 0.026 0.000 0.836 9 D CB 0.431 41.227 40.800 -0.007 0.000 1.019 9 D HN 0.128 nan 8.370 nan 0.000 0.507 10 R N -0.554 119.965 120.500 0.031 0.000 2.549 10 R HA 0.570 4.911 4.340 0.000 0.000 0.344 10 R C -0.746 175.564 176.300 0.016 0.000 0.979 10 R CA 0.036 56.155 56.100 0.032 0.000 1.140 10 R CB 1.507 31.816 30.300 0.015 0.000 1.377 10 R HN 0.017 nan 8.270 nan 0.000 0.541 11 A N 0.021 122.842 122.820 0.003 0.000 2.488 11 A HA 0.277 4.597 4.320 0.000 0.000 0.298 11 A C 0.020 177.576 177.584 -0.047 0.000 1.044 11 A CA -0.623 51.405 52.037 -0.016 0.000 0.693 11 A CB 0.933 19.924 19.000 -0.015 0.000 1.272 11 A HN 0.123 nan 8.150 nan 0.000 0.402 12 I N 1.970 122.507 120.570 -0.056 0.000 2.423 12 I HA -0.153 4.017 4.170 0.000 0.000 0.254 12 I C 2.349 178.376 176.117 -0.151 0.000 1.151 12 I CA 2.768 64.013 61.300 -0.093 0.000 1.421 12 I CB 0.069 38.032 38.000 -0.061 0.000 1.079 12 I HN 0.765 nan 8.210 nan 0.000 0.431 13 T N -2.731 111.749 114.554 -0.124 0.000 3.194 13 T HA 0.174 4.524 4.350 0.000 0.000 0.251 13 T C 0.502 175.107 174.700 -0.158 0.000 1.132 13 T CA -0.105 61.904 62.100 -0.151 0.000 1.028 13 T CB -0.756 68.056 68.868 -0.094 0.000 0.976 13 T HN -0.040 nan 8.240 nan 0.000 0.535 14 V N 2.148 121.975 119.914 -0.146 0.000 2.370 14 V HA 0.473 4.593 4.120 0.000 0.000 0.283 14 V C -0.440 175.587 176.094 -0.112 0.000 1.023 14 V CA -1.222 61.050 62.300 -0.048 0.000 0.857 14 V CB 0.573 32.434 31.823 0.063 0.000 0.985 14 V HN 0.300 nan 8.190 nan 0.000 0.443 15 F N 3.003 122.969 119.950 0.028 0.000 2.389 15 F HA 0.415 4.942 4.527 0.000 0.000 0.337 15 F C 1.194 176.975 175.800 -0.031 0.000 1.112 15 F CA 0.147 58.136 58.000 -0.019 0.000 1.192 15 F CB 1.485 40.453 39.000 -0.054 0.000 1.185 15 F HN 0.604 nan 8.300 nan 0.000 0.552 16 S N 2.767 118.556 115.700 0.147 0.000 2.645 16 S HA 0.336 4.806 4.470 0.000 0.000 0.266 16 S C -2.026 172.440 174.600 -0.222 0.000 1.258 16 S CA -1.084 57.037 58.200 -0.132 0.000 0.990 16 S CB 1.235 64.538 63.200 0.172 0.000 0.967 16 S HN 0.376 nan 8.310 nan 0.000 0.556 17 P HA 0.050 nan 4.420 nan 0.000 0.223 17 P C 0.161 177.389 177.300 -0.120 0.000 1.151 17 P CA 0.884 63.833 63.100 -0.251 0.000 0.787 17 P CB -0.048 31.501 31.700 -0.252 0.000 0.788 18 D N -1.336 119.022 120.400 -0.070 0.000 2.328 18 D HA 0.163 4.803 4.640 0.000 0.000 0.226 18 D C 1.151 177.423 176.300 -0.047 0.000 1.066 18 D CA 0.511 54.487 54.000 -0.039 0.000 0.861 18 D CB -0.506 40.296 40.800 0.003 0.000 0.912 18 D HN 0.054 nan 8.370 nan 0.000 0.521 19 G N 1.493 110.271 108.800 -0.036 0.000 2.291 19 G HA2 -0.300 3.660 3.960 0.000 0.000 0.271 19 G HA3 -0.300 3.660 3.960 0.000 0.000 0.271 19 G C 0.046 175.025 174.900 0.132 0.000 1.099 19 G CA -0.358 44.732 45.100 -0.017 0.000 0.919 19 G HN 0.272 nan 8.290 nan 0.000 0.496 20 R N -1.188 119.363 120.500 0.084 0.000 2.832 20 R HA 0.730 5.071 4.340 0.000 0.000 0.271 20 R C 0.029 176.178 176.300 -0.251 0.000 0.996 20 R CA -1.004 54.989 56.100 -0.178 0.000 0.977 20 R CB 1.441 31.391 30.300 -0.582 0.000 1.168 20 R HN 0.157 nan 8.270 nan 0.000 0.482 21 L N 3.108 124.107 121.223 -0.375 0.000 2.371 21 L HA 0.292 4.632 4.340 0.000 0.000 0.262 21 L C 0.255 176.900 176.870 -0.376 0.000 1.054 21 L CA -0.277 54.344 54.840 -0.364 0.000 0.924 21 L CB 0.436 42.285 42.059 -0.350 0.000 1.295 21 L HN 0.657 nan 8.230 nan 0.000 0.441 22 F N 0.537 120.336 119.950 -0.252 0.000 2.134 22 F HA -0.225 4.302 4.527 0.000 0.000 0.299 22 F C 2.521 177.916 175.800 -0.674 0.000 1.097 22 F CA 1.269 58.994 58.000 -0.460 0.000 1.264 22 F CB -0.068 38.620 39.000 -0.520 0.000 1.001 22 F HN 0.480 nan 8.300 nan 0.000 0.479 23 Q N 0.393 120.018 119.800 -0.292 0.000 2.197 23 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 23 Q C 2.086 178.046 176.000 -0.067 0.000 0.984 23 Q CA 1.491 57.187 55.803 -0.179 0.000 0.869 23 Q CB -0.462 28.234 28.738 -0.070 0.000 0.906 23 Q HN 0.295 nan 8.270 nan 0.000 0.426 24 V N 0.002 119.856 119.914 -0.100 0.000 2.407 24 V HA -0.170 3.950 4.120 0.000 0.000 0.245 24 V C 1.916 178.012 176.094 0.003 0.000 1.041 24 V CA 1.802 64.079 62.300 -0.038 0.000 1.040 24 V CB -0.443 31.340 31.823 -0.067 0.000 0.671 24 V HN 0.382 nan 8.190 nan 0.000 0.455 25 E N -0.676 119.497 120.200 -0.045 0.000 2.118 25 E HA -0.223 4.127 4.350 0.000 0.000 0.195 25 E C 2.122 178.868 176.600 0.244 0.000 0.992 25 E CA 1.697 58.130 56.400 0.054 0.000 0.804 25 E CB -0.221 29.482 29.700 0.004 0.000 0.741 25 E HN 0.725 nan 8.360 nan 0.000 0.458 26 Y N 0.134 120.485 120.300 0.086 0.000 2.200 26 Y HA -0.171 4.379 4.550 0.000 0.000 0.290 26 Y C 2.636 178.566 175.900 0.050 0.000 1.137 26 Y CA 0.009 58.154 58.100 0.075 0.000 1.163 26 Y CB -0.115 38.393 38.460 0.079 0.000 0.988 26 Y HN 0.105 nan 8.280 nan 0.000 0.518 27 A N 0.998 123.943 122.820 0.209 0.000 1.948 27 A HA -0.276 4.044 4.320 0.000 0.000 0.220 27 A C 2.093 179.739 177.584 0.104 0.000 1.177 27 A CA 1.926 54.040 52.037 0.127 0.000 0.636 27 A CB -0.695 18.363 19.000 0.098 0.000 0.815 27 A HN 0.433 nan 8.150 nan 0.000 0.449 28 R N -0.598 119.966 120.500 0.106 0.000 2.152 28 R HA -0.093 4.247 4.340 0.000 0.000 0.232 28 R C 1.903 178.249 176.300 0.076 0.000 1.117 28 R CA 1.201 57.350 56.100 0.083 0.000 0.981 28 R CB -0.183 30.163 30.300 0.078 0.000 0.870 28 R HN 0.506 nan 8.270 nan 0.000 0.451 29 E N 0.614 120.870 120.200 0.094 0.000 2.150 29 E HA -0.122 4.228 4.350 0.000 0.000 0.193 29 E C 2.004 178.627 176.600 0.038 0.000 0.985 29 E CA 1.149 57.585 56.400 0.061 0.000 0.814 29 E CB -0.172 29.558 29.700 0.049 0.000 0.752 29 E HN 0.344 nan 8.360 nan 0.000 0.466 30 A N 1.098 123.945 122.820 0.045 0.000 1.940 30 A HA -0.163 4.157 4.320 0.000 0.000 0.219 30 A C 2.560 180.158 177.584 0.023 0.000 1.176 30 A CA 1.471 53.526 52.037 0.031 0.000 0.631 30 A CB -0.634 18.390 19.000 0.040 0.000 0.814 30 A HN 0.149 nan 8.150 nan 0.000 0.446 31 V N 0.059 119.990 119.914 0.028 0.000 2.490 31 V HA -0.251 3.869 4.120 0.000 0.000 0.250 31 V C 2.237 178.334 176.094 0.006 0.000 1.061 31 V CA 2.196 64.506 62.300 0.016 0.000 1.064 31 V CB -0.686 31.148 31.823 0.019 0.000 0.670 31 V HN 0.562 nan 8.190 nan 0.000 0.461 32 K N 0.231 120.637 120.400 0.011 0.000 2.362 32 K HA -0.084 4.236 4.320 0.000 0.000 0.200 32 K C 1.832 178.431 176.600 -0.002 0.000 1.046 32 K CA 0.778 57.068 56.287 0.004 0.000 0.952 32 K CB -0.121 32.385 32.500 0.010 0.000 0.753 32 K HN 0.464 nan 8.250 nan 0.000 0.466 33 K N 0.783 121.182 120.400 -0.001 0.000 2.487 33 K HA 0.031 4.351 4.320 0.000 0.000 0.192 33 K C 0.992 177.586 176.600 -0.010 0.000 1.027 33 K CA 0.037 56.321 56.287 -0.006 0.000 1.054 33 K CB 0.413 32.910 32.500 -0.004 0.000 0.824 33 K HN 0.097 nan 8.250 nan 0.000 0.510 34 G N 0.764 109.556 108.800 -0.013 0.000 2.537 34 G HA2 0.122 4.082 3.960 0.000 0.000 0.273 34 G HA3 0.122 4.082 3.960 0.000 0.000 0.273 34 G C -0.309 174.576 174.900 -0.025 0.000 1.189 34 G CA -0.551 44.538 45.100 -0.020 0.000 0.881 34 G HN -0.005 nan 8.290 nan 0.000 0.535 35 S N -0.590 115.092 115.700 -0.030 0.000 2.566 35 S HA 0.177 4.647 4.470 0.000 0.000 0.280 35 S C 0.814 175.388 174.600 -0.043 0.000 1.343 35 S CA 0.003 58.181 58.200 -0.035 0.000 1.036 35 S CB 0.491 63.668 63.200 -0.038 0.000 0.866 35 S HN 0.638 nan 8.310 nan 0.000 0.526 36 T N 2.832 117.358 114.554 -0.047 0.000 2.884 36 T HA 0.549 4.899 4.350 0.000 0.000 0.298 36 T C 0.117 174.776 174.700 -0.067 0.000 0.998 36 T CA -0.305 61.762 62.100 -0.056 0.000 1.124 36 T CB 0.813 69.647 68.868 -0.056 0.000 0.931 36 T HN 0.737 nan 8.240 nan 0.000 0.531 37 A N 2.647 125.422 122.820 -0.076 0.000 2.556 37 A HA 0.863 5.184 4.320 0.000 0.000 0.294 37 A C -1.331 176.197 177.584 -0.095 0.000 1.091 37 A CA -0.979 51.006 52.037 -0.086 0.000 0.704 37 A CB 1.246 20.194 19.000 -0.087 0.000 1.300 37 A HN 0.830 nan 8.150 nan 0.000 0.406 38 L N -1.364 119.801 121.223 -0.095 0.000 2.415 38 L HA 1.039 5.379 4.340 0.000 0.000 0.256 38 L C -0.153 176.667 176.870 -0.082 0.000 1.010 38 L CA -0.323 54.457 54.840 -0.100 0.000 0.826 38 L CB 1.663 43.666 42.059 -0.093 0.000 1.405 38 L HN 1.144 nan 8.230 nan 0.000 0.410 39 G N 1.667 110.417 108.800 -0.083 0.000 2.563 39 G HA2 0.797 4.757 3.960 0.000 0.000 0.302 39 G HA3 0.797 4.757 3.960 0.000 0.000 0.302 39 G C -1.244 173.636 174.900 -0.035 0.000 1.301 39 G CA -0.657 44.421 45.100 -0.037 0.000 0.965 39 G HN 1.159 nan 8.290 nan 0.000 0.480 40 M N -0.016 119.606 119.600 0.037 0.000 2.465 40 M HA 0.599 5.079 4.480 0.000 0.000 0.284 40 M C -1.601 174.797 176.300 0.163 0.000 1.212 40 M CA -0.974 54.364 55.300 0.063 0.000 0.910 40 M CB 2.344 35.025 32.600 0.135 0.000 1.725 40 M HN 0.266 nan 8.290 nan 0.000 0.477 41 K N 2.464 122.953 120.400 0.149 0.000 2.218 41 K HA 0.645 4.965 4.320 0.000 0.000 0.276 41 K C -1.088 175.677 176.600 0.276 0.000 1.022 41 K CA -0.179 56.173 56.287 0.107 0.000 0.946 41 K CB 0.895 33.432 32.500 0.062 0.000 1.000 41 K HN 0.591 nan 8.250 nan 0.000 0.468 42 F N -0.906 119.111 119.950 0.112 0.000 2.922 42 F HA 0.651 5.179 4.527 0.000 0.000 0.345 42 F C -0.703 175.124 175.800 0.044 0.000 1.209 42 F CA -1.697 56.349 58.000 0.076 0.000 1.018 42 F CB 0.151 39.189 39.000 0.063 0.000 1.472 42 F HN 0.390 nan 8.300 nan 0.000 0.521 43 A N 1.155 124.191 122.820 0.359 0.000 2.526 43 A HA 0.212 4.532 4.320 0.000 0.000 0.267 43 A C 0.236 177.854 177.584 0.056 0.000 1.095 43 A CA 0.531 52.671 52.037 0.172 0.000 0.775 43 A CB -1.965 17.153 19.000 0.196 0.000 1.036 43 A HN 0.938 nan 8.150 nan 0.000 0.510 44 N N 0.307 118.959 118.700 -0.081 0.000 2.725 44 N HA -0.176 4.564 4.740 0.000 0.000 0.249 44 N C 0.266 175.606 175.510 -0.283 0.000 1.103 44 N CA 1.152 54.130 53.050 -0.121 0.000 0.707 44 N CB -0.864 37.612 38.487 -0.018 0.000 1.043 44 N HN 1.360 nan 8.380 nan 0.000 0.553 45 G N -1.888 106.519 108.800 -0.655 0.000 2.430 45 G HA2 0.597 4.557 3.960 0.000 0.000 0.300 45 G HA3 0.597 4.557 3.960 0.000 0.000 0.300 45 G C -1.882 172.373 174.900 -1.075 0.000 1.330 45 G CA -0.038 44.514 45.100 -0.914 0.000 0.813 45 G HN 0.407 nan 8.290 nan 0.000 0.487 46 V N -0.354 119.183 119.914 -0.629 0.000 3.012 46 V HA 0.848 4.968 4.120 0.000 0.000 0.307 46 V C -1.505 174.652 176.094 0.105 0.000 1.166 46 V CA -0.548 61.631 62.300 -0.201 0.000 0.974 46 V CB 1.924 33.702 31.823 -0.076 0.000 1.040 46 V HN 1.607 nan 8.190 nan 0.000 0.428 47 L N 4.160 125.519 121.223 0.226 0.000 2.376 47 L HA 0.859 5.199 4.340 0.000 0.000 0.258 47 L C -1.567 175.366 176.870 0.106 0.000 1.013 47 L CA -0.667 54.294 54.840 0.202 0.000 0.822 47 L CB 2.013 44.181 42.059 0.181 0.000 1.388 47 L HN 0.557 nan 8.230 nan 0.000 0.413 48 L N 2.179 123.435 121.223 0.056 0.000 2.381 48 L HA 0.708 5.048 4.340 0.000 0.000 0.268 48 L C -0.980 175.835 176.870 -0.092 0.000 0.997 48 L CA -0.506 54.329 54.840 -0.010 0.000 0.818 48 L CB 2.279 44.340 42.059 0.004 0.000 1.310 48 L HN 0.609 nan 8.230 nan 0.000 0.416 49 I N 1.219 121.726 120.570 -0.105 0.000 2.619 49 I HA 0.420 4.590 4.170 0.000 0.000 0.292 49 I C -0.607 175.445 176.117 -0.107 0.000 1.100 49 I CA -0.253 60.965 61.300 -0.136 0.000 1.043 49 I CB 2.337 40.244 38.000 -0.155 0.000 1.239 49 I HN 0.441 nan 8.210 nan 0.000 0.420 50 S N 3.393 119.033 115.700 -0.100 0.000 2.538 50 S HA 0.388 4.859 4.470 0.000 0.000 0.288 50 S C -0.938 173.618 174.600 -0.072 0.000 1.108 50 S CA -0.590 57.560 58.200 -0.083 0.000 0.971 50 S CB 1.562 64.715 63.200 -0.078 0.000 1.041 50 S HN 0.626 nan 8.310 nan 0.000 0.483 51 D N 2.099 122.459 120.400 -0.066 0.000 2.393 51 D HA 0.462 5.102 4.640 0.000 0.000 0.246 51 D C -0.557 175.716 176.300 -0.045 0.000 1.275 51 D CA 0.215 54.183 54.000 -0.053 0.000 0.979 51 D CB 0.533 41.303 40.800 -0.051 0.000 1.101 51 D HN 0.643 nan 8.370 nan 0.000 0.505 52 K N -0.125 120.253 120.400 -0.035 0.000 2.606 52 K HA 0.305 4.625 4.320 0.000 0.000 0.259 52 K C -0.970 175.616 176.600 -0.023 0.000 1.001 52 K CA -0.939 55.330 56.287 -0.030 0.000 0.881 52 K CB 1.051 33.535 32.500 -0.027 0.000 1.288 52 K HN 0.044 nan 8.250 nan 0.000 0.452 53 K N 1.989 122.376 120.400 -0.022 0.000 2.440 53 K HA -0.004 4.317 4.320 0.000 0.000 0.275 53 K C -0.351 176.241 176.600 -0.014 0.000 1.082 53 K CA 0.128 56.405 56.287 -0.017 0.000 1.135 53 K CB 0.316 32.807 32.500 -0.016 0.000 0.864 53 K HN 0.375 nan 8.250 nan 0.000 0.479 54 V N 5.260 125.167 119.914 -0.012 0.000 2.240 54 V HA 0.110 4.230 4.120 0.000 0.000 0.265 54 V C 1.385 177.474 176.094 -0.008 0.000 1.073 54 V CA -0.588 61.707 62.300 -0.009 0.000 0.857 54 V CB 0.714 32.533 31.823 -0.008 0.000 1.114 54 V HN 0.718 nan 8.190 nan 0.000 0.469 55 R N 1.597 122.093 120.500 -0.008 0.000 2.276 55 R HA -0.084 4.256 4.340 0.000 0.000 0.243 55 R C 0.771 177.068 176.300 -0.005 0.000 1.161 55 R CA 1.272 57.368 56.100 -0.007 0.000 1.007 55 R CB 0.158 30.454 30.300 -0.006 0.000 0.867 55 R HN 0.729 nan 8.270 nan 0.000 0.472 56 S N -2.588 113.109 115.700 -0.005 0.000 2.683 56 S HA 0.140 4.610 4.470 0.000 0.000 0.264 56 S C -0.347 174.251 174.600 -0.003 0.000 1.066 56 S CA -0.415 57.783 58.200 -0.003 0.000 0.846 56 S CB 0.386 63.584 63.200 -0.003 0.000 1.114 56 S HN 0.311 nan 8.310 nan 0.000 0.476 57 R N 1.024 121.523 120.500 -0.002 0.000 2.362 57 R HA 0.491 4.831 4.340 0.000 0.000 0.227 57 R C 1.238 177.538 176.300 -0.001 0.000 0.905 57 R CA 0.434 56.533 56.100 -0.001 0.000 1.067 57 R CB -0.454 29.846 30.300 -0.001 0.000 1.078 57 R HN 0.472 nan 8.270 nan 0.000 0.516 58 L N 0.540 121.763 121.223 -0.002 0.000 2.492 58 L HA 0.219 4.559 4.340 0.000 0.000 0.223 58 L C 0.620 177.489 176.870 -0.002 0.000 1.132 58 L CA -0.098 54.741 54.840 -0.001 0.000 0.850 58 L CB -0.125 41.933 42.059 -0.001 0.000 0.966 58 L HN 0.192 nan 8.230 nan 0.000 0.454 59 I N 0.484 121.053 120.570 -0.002 0.000 2.938 59 I HA -0.019 4.151 4.170 0.000 0.000 0.285 59 I C 0.772 176.888 176.117 -0.002 0.000 1.182 59 I CA 0.401 61.699 61.300 -0.003 0.000 1.388 59 I CB 0.533 38.530 38.000 -0.004 0.000 1.390 59 I HN 0.071 nan 8.210 nan 0.000 0.600 60 E N 4.547 124.746 120.200 -0.002 0.000 2.081 60 E HA 0.061 4.411 4.350 0.000 0.000 0.276 60 E C 0.676 177.275 176.600 -0.002 0.000 0.950 60 E CA -0.349 56.050 56.400 -0.002 0.000 0.776 60 E CB 1.519 31.218 29.700 -0.002 0.000 1.094 60 E HN 0.440 nan 8.360 nan 0.000 0.402 61 Q N 3.673 123.472 119.800 -0.001 0.000 2.002 61 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 61 Q C 0.397 176.396 176.000 -0.002 0.000 0.988 61 Q CA 1.513 57.315 55.803 -0.001 0.000 0.843 61 Q CB 0.024 28.763 28.738 0.001 0.000 0.908 61 Q HN 0.422 nan 8.270 nan 0.000 0.420 62 N N 0.689 119.389 118.700 0.000 0.000 2.747 62 N HA 0.021 4.761 4.740 0.000 0.000 0.252 62 N C -0.769 174.739 175.510 -0.003 0.000 1.352 62 N CA 0.145 53.195 53.050 0.000 0.000 0.960 62 N CB 0.126 38.615 38.487 0.003 0.000 1.303 62 N HN -0.036 nan 8.380 nan 0.000 0.518 63 S N -0.568 115.129 115.700 -0.006 0.000 2.596 63 S HA 0.510 4.981 4.470 0.000 0.000 0.270 63 S C -0.938 173.656 174.600 -0.011 0.000 1.155 63 S CA -0.948 57.248 58.200 -0.008 0.000 0.827 63 S CB 0.554 63.751 63.200 -0.006 0.000 1.130 63 S HN 0.138 nan 8.310 nan 0.000 0.467 64 I N 2.285 122.848 120.570 -0.013 0.000 3.642 64 I HA -0.172 3.998 4.170 0.000 0.000 0.126 64 I C -0.106 175.998 176.117 -0.022 0.000 1.001 64 I CA 0.875 62.165 61.300 -0.016 0.000 2.743 64 I CB -0.777 37.215 38.000 -0.013 0.000 1.244 64 I HN 0.408 nan 8.210 nan 0.000 0.343 65 E N 6.209 126.393 120.200 -0.028 0.000 2.301 65 E HA 0.228 4.578 4.350 0.000 0.000 0.275 65 E C 1.125 177.697 176.600 -0.046 0.000 1.030 65 E CA -0.566 55.813 56.400 -0.035 0.000 0.852 65 E CB 0.852 30.530 29.700 -0.036 0.000 1.060 65 E HN 0.302 nan 8.360 nan 0.000 0.401 66 K N 1.088 121.458 120.400 -0.051 0.000 2.167 66 K HA 0.154 4.474 4.320 0.000 0.000 0.203 66 K C 0.741 177.291 176.600 -0.082 0.000 1.052 66 K CA 0.495 56.745 56.287 -0.063 0.000 0.956 66 K CB 0.228 32.692 32.500 -0.060 0.000 0.735 66 K HN 0.481 nan 8.250 nan 0.000 0.451 67 I N 2.845 123.366 120.570 -0.083 0.000 2.325 67 I HA 0.070 4.240 4.170 0.000 0.000 0.291 67 I C -0.088 175.963 176.117 -0.111 0.000 1.019 67 I CA -0.253 60.984 61.300 -0.106 0.000 1.302 67 I CB 1.065 39.004 38.000 -0.102 0.000 1.401 67 I HN -0.072 nan 8.210 nan 0.000 0.485 68 Q N 6.948 126.670 119.800 -0.131 0.000 2.330 68 Q HA 0.504 4.844 4.340 0.000 0.000 0.269 68 Q C -0.762 175.152 176.000 -0.144 0.000 1.022 68 Q CA -0.833 54.902 55.803 -0.115 0.000 0.796 68 Q CB 3.218 31.902 28.738 -0.089 0.000 1.271 68 Q HN 0.597 nan 8.270 nan 0.000 0.450 69 L N 3.313 124.450 121.223 -0.144 0.000 2.416 69 L HA 0.102 4.442 4.340 0.000 0.000 0.272 69 L C 1.197 178.026 176.870 -0.069 0.000 1.161 69 L CA -0.196 54.547 54.840 -0.161 0.000 0.845 69 L CB 0.404 42.376 42.059 -0.146 0.000 1.119 69 L HN 0.572 nan 8.230 nan 0.000 0.464 70 I N 0.762 121.317 120.570 -0.025 0.000 2.628 70 I HA 0.038 4.208 4.170 0.000 0.000 0.255 70 I C 0.744 176.879 176.117 0.031 0.000 1.119 70 I CA 0.958 62.282 61.300 0.039 0.000 1.448 70 I CB -0.761 37.316 38.000 0.129 0.000 1.133 70 I HN 0.695 nan 8.210 nan 0.000 0.438 71 D N -1.024 119.399 120.400 0.038 0.000 3.009 71 D HA 0.074 4.714 4.640 0.000 0.000 0.318 71 D C 0.284 176.573 176.300 -0.019 0.000 1.273 71 D CA -0.348 53.667 54.000 0.026 0.000 1.001 71 D CB 0.406 41.251 40.800 0.075 0.000 1.411 71 D HN -0.292 nan 8.370 nan 0.000 0.577 72 D N -1.478 118.850 120.400 -0.119 0.000 2.264 72 D HA -0.041 4.599 4.640 0.000 0.000 0.208 72 D C 0.535 176.654 176.300 -0.303 0.000 0.966 72 D CA 1.183 54.994 54.000 -0.315 0.000 0.864 72 D CB -0.072 40.365 40.800 -0.605 0.000 0.933 72 D HN 0.393 nan 8.370 nan 0.000 0.499 73 Y N -0.860 119.569 120.300 0.215 0.000 2.557 73 Y HA 0.304 4.854 4.550 0.000 0.000 0.247 73 Y C 0.057 176.164 175.900 0.345 0.000 1.164 73 Y CA -0.388 57.860 58.100 0.247 0.000 1.218 73 Y CB 1.071 39.603 38.460 0.119 0.000 1.210 73 Y HN -0.322 nan 8.280 nan 0.000 0.529 74 V N 0.239 120.402 119.914 0.414 0.000 2.808 74 V HA 0.876 4.996 4.120 0.000 0.000 0.308 74 V C -0.451 175.712 176.094 0.115 0.000 1.099 74 V CA -1.156 61.353 62.300 0.347 0.000 0.920 74 V CB 1.523 33.498 31.823 0.253 0.000 1.014 74 V HN 0.096 nan 8.190 nan 0.000 0.425 75 A N 2.799 125.648 122.820 0.049 0.000 2.532 75 A HA 1.084 5.404 4.320 0.000 0.000 0.290 75 A C -0.641 176.918 177.584 -0.042 0.000 1.143 75 A CA -0.253 51.670 52.037 -0.190 0.000 0.728 75 A CB 2.116 20.718 19.000 -0.663 0.000 1.317 75 A HN 1.816 nan 8.150 nan 0.000 0.414 76 A N -0.283 122.440 122.820 -0.161 0.000 2.475 76 A HA 0.789 5.109 4.320 0.000 0.000 0.301 76 A C -0.584 176.852 177.584 -0.247 0.000 1.059 76 A CA -0.053 51.794 52.037 -0.316 0.000 0.710 76 A CB 1.300 19.966 19.000 -0.555 0.000 1.288 76 A HN 2.198 nan 8.150 nan 0.000 0.408 77 V N -0.757 119.005 119.914 -0.252 0.000 2.864 77 V HA 0.980 5.100 4.120 0.000 0.000 0.314 77 V C -0.092 175.880 176.094 -0.204 0.000 1.073 77 V CA -0.003 62.186 62.300 -0.184 0.000 0.956 77 V CB 1.300 33.042 31.823 -0.135 0.000 1.023 77 V HN 1.525 nan 8.190 nan 0.000 0.435 78 T N -0.593 113.872 114.554 -0.149 0.000 2.883 78 T HA 0.813 5.163 4.350 0.000 0.000 0.296 78 T C -0.508 174.141 174.700 -0.085 0.000 1.117 78 T CA -0.316 61.706 62.100 -0.128 0.000 1.006 78 T CB 1.774 70.568 68.868 -0.122 0.000 1.191 78 T HN 1.501 nan 8.240 nan 0.000 0.508 79 S N -0.265 115.396 115.700 -0.065 0.000 2.541 79 S HA 0.855 5.325 4.470 0.000 0.000 0.271 79 S C 0.088 174.674 174.600 -0.024 0.000 1.133 79 S CA 0.680 58.854 58.200 -0.043 0.000 0.876 79 S CB 0.926 64.100 63.200 -0.044 0.000 1.105 79 S HN 2.344 nan 8.310 nan 0.000 0.470 80 G N 2.361 111.153 108.800 -0.013 0.000 2.297 80 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 80 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 80 G C -1.370 173.534 174.900 0.006 0.000 1.267 80 G CA -0.571 44.531 45.100 0.003 0.000 1.127 80 G HN 1.042 nan 8.290 nan 0.000 0.498 81 L N 1.868 123.102 121.223 0.019 0.000 2.562 81 L HA 0.191 4.531 4.340 0.000 0.000 0.271 81 L C 2.360 179.241 176.870 0.018 0.000 1.167 81 L CA 0.178 55.030 54.840 0.021 0.000 0.917 81 L CB 0.875 42.953 42.059 0.032 0.000 1.187 81 L HN 0.826 nan 8.230 nan 0.000 0.482 82 V N 1.355 121.274 119.914 0.008 0.000 2.407 82 V HA -0.235 3.885 4.120 0.000 0.000 0.248 82 V C 2.291 178.392 176.094 0.012 0.000 1.055 82 V CA 1.653 63.955 62.300 0.003 0.000 1.049 82 V CB -0.935 30.887 31.823 -0.003 0.000 0.662 82 V HN 0.891 nan 8.190 nan 0.000 0.455 83 A N 0.802 123.633 122.820 0.019 0.000 1.877 83 A HA -0.226 4.094 4.320 0.000 0.000 0.216 83 A C 1.920 179.534 177.584 0.050 0.000 1.186 83 A CA 2.095 54.149 52.037 0.028 0.000 0.620 83 A CB -0.923 18.092 19.000 0.026 0.000 0.822 83 A HN 0.559 nan 8.150 nan 0.000 0.443 84 D N 0.174 120.615 120.400 0.068 0.000 2.104 84 D HA -0.093 4.547 4.640 0.000 0.000 0.194 84 D C 2.218 178.570 176.300 0.088 0.000 0.994 84 D CA 1.686 55.769 54.000 0.139 0.000 0.830 84 D CB -0.497 40.410 40.800 0.179 0.000 0.959 84 D HN 0.430 nan 8.370 nan 0.000 0.452 85 A N 0.687 123.527 122.820 0.035 0.000 1.902 85 A HA -0.204 4.116 4.320 0.000 0.000 0.217 85 A C 2.175 179.751 177.584 -0.014 0.000 1.181 85 A CA 1.678 53.708 52.037 -0.013 0.000 0.623 85 A CB -0.508 18.477 19.000 -0.026 0.000 0.818 85 A HN 0.138 nan 8.150 nan 0.000 0.443 86 R N -0.376 120.126 120.500 0.005 0.000 2.073 86 R HA -0.108 4.232 4.340 0.000 0.000 0.234 86 R C 1.972 178.286 176.300 0.023 0.000 1.134 86 R CA 1.847 57.952 56.100 0.008 0.000 0.952 86 R CB -0.509 29.799 30.300 0.013 0.000 0.850 86 R HN 0.282 nan 8.270 nan 0.000 0.433 87 V N 1.518 121.457 119.914 0.042 0.000 2.324 87 V HA -0.285 3.836 4.120 0.000 0.000 0.250 87 V C 2.383 178.500 176.094 0.039 0.000 1.060 87 V CA 1.849 64.187 62.300 0.064 0.000 1.042 87 V CB -0.376 31.514 31.823 0.110 0.000 0.650 87 V HN 0.364 nan 8.190 nan 0.000 0.450 88 L N -0.933 120.263 121.223 -0.044 0.000 2.056 88 L HA -0.116 4.224 4.340 0.000 0.000 0.207 88 L C 2.459 179.357 176.870 0.046 0.000 1.078 88 L CA 0.939 55.712 54.840 -0.110 0.000 0.749 88 L CB -0.520 41.385 42.059 -0.257 0.000 0.901 88 L HN 0.175 nan 8.230 nan 0.000 0.433 89 V N -0.084 119.846 119.914 0.026 0.000 2.392 89 V HA -0.321 3.799 4.120 0.000 0.000 0.249 89 V C 2.020 178.161 176.094 0.077 0.000 1.059 89 V CA 1.953 64.282 62.300 0.048 0.000 1.051 89 V CB -0.471 31.350 31.823 -0.005 0.000 0.658 89 V HN 0.489 nan 8.190 nan 0.000 0.455 90 D N -1.093 119.350 120.400 0.072 0.000 2.194 90 D HA -0.124 4.516 4.640 0.000 0.000 0.204 90 D C 1.929 178.275 176.300 0.077 0.000 0.964 90 D CA 0.983 55.020 54.000 0.062 0.000 0.846 90 D CB -0.052 40.778 40.800 0.049 0.000 0.962 90 D HN 0.492 nan 8.370 nan 0.000 0.490 91 F N 2.382 122.320 119.950 -0.020 0.000 2.095 91 F HA -0.201 4.326 4.527 0.000 0.000 0.298 91 F C 2.360 178.151 175.800 -0.016 0.000 1.104 91 F CA 1.667 59.651 58.000 -0.027 0.000 1.232 91 F CB -0.118 38.844 39.000 -0.064 0.000 0.987 91 F HN -0.095 nan 8.300 nan 0.000 0.475 92 A N 0.557 123.513 122.820 0.227 0.000 1.908 92 A HA -0.233 4.087 4.320 0.000 0.000 0.218 92 A C 2.286 179.872 177.584 0.003 0.000 1.181 92 A CA 2.026 54.147 52.037 0.139 0.000 0.627 92 A CB -0.772 18.399 19.000 0.285 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.445 93 R N -0.801 119.703 120.500 0.006 0.000 2.066 93 R HA 0.016 4.356 4.340 0.000 0.000 0.232 93 R C 2.038 178.296 176.300 -0.070 0.000 1.131 93 R CA 1.551 57.641 56.100 -0.017 0.000 0.955 93 R CB -0.459 29.839 30.300 -0.003 0.000 0.851 93 R HN 0.567 nan 8.270 nan 0.000 0.432 94 I N 0.072 120.572 120.570 -0.117 0.000 2.226 94 I HA -0.300 3.870 4.170 0.000 0.000 0.245 94 I C 2.516 178.500 176.117 -0.222 0.000 1.100 94 I CA 1.153 62.358 61.300 -0.158 0.000 1.374 94 I CB -0.277 37.617 38.000 -0.177 0.000 1.057 94 I HN 0.147 nan 8.210 nan 0.000 0.413 95 S N 0.211 115.704 115.700 -0.344 0.000 2.368 95 S HA -0.183 4.287 4.470 0.000 0.000 0.225 95 S C 2.228 176.736 174.600 -0.154 0.000 1.030 95 S CA 1.384 59.389 58.200 -0.325 0.000 0.999 95 S CB -0.233 62.717 63.200 -0.417 0.000 0.844 95 S HN 0.490 nan 8.310 nan 0.000 0.459 96 A N 1.224 123.982 122.820 -0.104 0.000 1.883 96 A HA -0.132 4.188 4.320 0.000 0.000 0.217 96 A C 2.194 179.763 177.584 -0.026 0.000 1.186 96 A CA 1.553 53.564 52.037 -0.043 0.000 0.624 96 A CB -0.752 18.242 19.000 -0.010 0.000 0.822 96 A HN 0.521 nan 8.150 nan 0.000 0.444 97 Q N -0.405 119.371 119.800 -0.039 0.000 2.124 97 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 97 Q C 2.131 178.108 176.000 -0.038 0.000 0.977 97 Q CA 1.767 57.554 55.803 -0.027 0.000 0.850 97 Q CB -0.503 28.216 28.738 -0.032 0.000 0.901 97 Q HN 0.832 nan 8.270 nan 0.000 0.429 98 Q N 0.504 120.265 119.800 -0.065 0.000 2.061 98 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 98 Q C 2.033 178.004 176.000 -0.048 0.000 0.984 98 Q CA 1.676 57.437 55.803 -0.069 0.000 0.846 98 Q CB -0.085 28.597 28.738 -0.094 0.000 0.902 98 Q HN 0.459 nan 8.270 nan 0.000 0.421 99 E N 0.604 120.799 120.200 -0.009 0.000 2.110 99 E HA -0.204 4.146 4.350 0.000 0.000 0.193 99 E C 1.611 178.273 176.600 0.104 0.000 0.988 99 E CA 0.969 57.418 56.400 0.083 0.000 0.804 99 E CB 0.174 29.939 29.700 0.108 0.000 0.745 99 E HN 0.190 nan 8.360 nan 0.000 0.458 100 K N 0.022 120.455 120.400 0.055 0.000 2.097 100 K HA -0.087 4.233 4.320 0.000 0.000 0.205 100 K C 2.155 178.769 176.600 0.023 0.000 1.050 100 K CA 1.136 57.458 56.287 0.058 0.000 0.938 100 K CB 0.057 32.585 32.500 0.047 0.000 0.718 100 K HN 0.076 nan 8.250 nan 0.000 0.442 101 V N 1.335 121.239 119.914 -0.017 0.000 2.358 101 V HA -0.216 3.904 4.120 0.000 0.000 0.246 101 V C 2.136 178.173 176.094 -0.096 0.000 1.047 101 V CA 1.982 64.255 62.300 -0.045 0.000 1.035 101 V CB -0.526 31.267 31.823 -0.051 0.000 0.658 101 V HN 0.385 nan 8.190 nan 0.000 0.452 102 T N -0.774 113.674 114.554 -0.176 0.000 2.708 102 T HA -0.165 4.185 4.350 0.000 0.000 0.266 102 T C 1.513 175.951 174.700 -0.435 0.000 1.037 102 T CA 1.945 63.803 62.100 -0.402 0.000 1.146 102 T CB -0.263 68.168 68.868 -0.728 0.000 0.865 102 T HN 0.553 nan 8.240 nan 0.000 0.435 103 Y N -0.328 119.963 120.300 -0.015 0.000 2.445 103 Y HA 0.461 5.011 4.550 0.000 0.000 0.247 103 Y C 1.911 177.804 175.900 -0.011 0.000 1.129 103 Y CA -0.279 57.813 58.100 -0.014 0.000 1.251 103 Y CB 0.303 38.753 38.460 -0.017 0.000 1.176 103 Y HN 0.319 nan 8.280 nan 0.000 0.522 104 G N 0.656 109.525 108.800 0.116 0.000 2.199 104 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 104 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 104 G C 0.285 175.228 174.900 0.072 0.000 0.982 104 G CA 0.455 45.599 45.100 0.073 0.000 0.632 104 G HN 0.753 nan 8.290 nan 0.000 0.529 105 S N -1.945 113.812 115.700 0.095 0.000 2.656 105 S HA 0.622 5.092 4.470 0.000 0.000 0.265 105 S C -1.099 173.533 174.600 0.053 0.000 1.132 105 S CA -0.356 57.879 58.200 0.058 0.000 0.819 105 S CB 1.476 64.686 63.200 0.018 0.000 1.119 105 S HN 1.101 nan 8.310 nan 0.000 0.476 106 L N 2.774 124.011 121.223 0.023 0.000 2.426 106 L HA 0.457 4.797 4.340 0.000 0.000 0.255 106 L C 0.727 177.577 176.870 -0.034 0.000 1.080 106 L CA -0.478 54.365 54.840 0.005 0.000 0.960 106 L CB 0.642 42.719 42.059 0.029 0.000 1.326 106 L HN 0.762 nan 8.230 nan 0.000 0.441 107 V N 1.909 121.783 119.914 -0.066 0.000 2.287 107 V HA -0.167 3.953 4.120 0.000 0.000 0.248 107 V C 0.945 177.003 176.094 -0.060 0.000 1.053 107 V CA 1.469 63.723 62.300 -0.077 0.000 1.027 107 V CB -0.410 31.347 31.823 -0.110 0.000 0.646 107 V HN 0.731 nan 8.190 nan 0.000 0.447 108 N N -0.782 117.879 118.700 -0.065 0.000 2.540 108 N HA 0.315 5.055 4.740 0.000 0.000 0.275 108 N C 0.398 175.872 175.510 -0.059 0.000 1.053 108 N CA -0.263 52.761 53.050 -0.042 0.000 0.876 108 N CB 1.464 39.920 38.487 -0.052 0.000 1.284 108 N HN 0.147 nan 8.380 nan 0.000 0.518 109 I N 1.468 122.024 120.570 -0.023 0.000 2.399 109 I HA -0.255 3.915 4.170 0.000 0.000 0.254 109 I C 2.104 178.042 176.117 -0.298 0.000 1.146 109 I CA 0.993 62.243 61.300 -0.083 0.000 1.412 109 I CB 0.098 38.130 38.000 0.053 0.000 1.076 109 I HN 0.650 nan 8.210 nan 0.000 0.432 110 E N 1.223 121.238 120.200 -0.309 0.000 2.130 110 E HA -0.271 4.079 4.350 0.000 0.000 0.196 110 E C 1.741 178.099 176.600 -0.404 0.000 0.998 110 E CA 1.786 57.836 56.400 -0.584 0.000 0.806 110 E CB 0.001 29.575 29.700 -0.210 0.000 0.738 110 E HN 0.592 nan 8.360 nan 0.000 0.459 111 N N 0.193 118.748 118.700 -0.242 0.000 2.142 111 N HA -0.151 4.589 4.740 0.000 0.000 0.186 111 N C 1.712 177.107 175.510 -0.192 0.000 1.023 111 N CA 0.834 53.777 53.050 -0.179 0.000 0.852 111 N CB -0.209 38.207 38.487 -0.119 0.000 0.998 111 N HN 0.074 nan 8.380 nan 0.000 0.424 112 L N 0.942 122.033 121.223 -0.220 0.000 1.997 112 L HA -0.177 4.163 4.340 0.000 0.000 0.216 112 L C 1.816 178.471 176.870 -0.359 0.000 1.074 112 L CA 1.571 56.264 54.840 -0.246 0.000 0.763 112 L CB -0.724 41.175 42.059 -0.266 0.000 0.890 112 L HN 0.021 nan 8.230 nan 0.000 0.434 113 V N -0.187 119.389 119.914 -0.562 0.000 2.255 113 V HA -0.353 3.767 4.120 0.000 0.000 0.247 113 V C 2.623 178.518 176.094 -0.331 0.000 1.051 113 V CA 2.304 64.211 62.300 -0.655 0.000 1.018 113 V CB -0.764 30.575 31.823 -0.806 0.000 0.641 113 V HN 0.485 nan 8.190 nan 0.000 0.445 114 K N -0.259 119.979 120.400 -0.270 0.000 2.044 114 K HA -0.212 4.108 4.320 0.000 0.000 0.210 114 K C 2.378 178.938 176.600 -0.067 0.000 1.049 114 K CA 1.687 57.892 56.287 -0.137 0.000 0.927 114 K CB -0.314 32.118 32.500 -0.113 0.000 0.713 114 K HN 0.417 nan 8.250 nan 0.000 0.443 115 R N 0.489 120.961 120.500 -0.048 0.000 2.083 115 R HA -0.138 4.202 4.340 0.000 0.000 0.237 115 R C 2.351 178.726 176.300 0.124 0.000 1.137 115 R CA 1.549 57.685 56.100 0.060 0.000 0.951 115 R CB -0.620 29.727 30.300 0.078 0.000 0.851 115 R HN 0.050 nan 8.270 nan 0.000 0.434 116 V N 0.973 120.936 119.914 0.082 0.000 2.358 116 V HA -0.211 3.909 4.120 0.000 0.000 0.246 116 V C 2.468 178.502 176.094 -0.099 0.000 1.047 116 V CA 1.903 64.217 62.300 0.023 0.000 1.035 116 V CB -0.699 31.167 31.823 0.071 0.000 0.658 116 V HN 0.401 nan 8.190 nan 0.000 0.452 117 A N -0.307 122.480 122.820 -0.055 0.000 1.969 117 A HA -0.216 4.104 4.320 0.000 0.000 0.218 117 A C 1.961 179.529 177.584 -0.026 0.000 1.169 117 A CA 1.853 53.869 52.037 -0.035 0.000 0.635 117 A CB -0.487 18.503 19.000 -0.018 0.000 0.810 117 A HN 0.532 nan 8.150 nan 0.000 0.445 118 D N -0.954 119.436 120.400 -0.018 0.000 2.123 118 D HA -0.115 4.525 4.640 0.000 0.000 0.200 118 D C 2.069 178.378 176.300 0.016 0.000 0.976 118 D CA 1.567 55.578 54.000 0.018 0.000 0.831 118 D CB -0.348 40.474 40.800 0.037 0.000 0.974 118 D HN 0.529 nan 8.370 nan 0.000 0.469 119 Q N 0.243 119.992 119.800 -0.085 0.000 2.135 119 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 119 Q C 2.018 177.968 176.000 -0.084 0.000 0.981 119 Q CA 1.406 57.098 55.803 -0.185 0.000 0.856 119 Q CB -0.180 28.133 28.738 -0.708 0.000 0.902 119 Q HN 0.274 nan 8.270 nan 0.000 0.425 120 M N -0.568 118.959 119.600 -0.121 0.000 2.156 120 M HA -0.136 4.344 4.480 0.000 0.000 0.264 120 M C 2.280 178.668 176.300 0.147 0.000 1.067 120 M CA 1.493 56.800 55.300 0.012 0.000 1.131 120 M CB -0.301 32.264 32.600 -0.059 0.000 1.368 120 M HN 0.264 nan 8.290 nan 0.000 0.416 121 Q N 1.076 120.938 119.800 0.104 0.000 2.084 121 Q HA -0.258 4.083 4.340 0.000 0.000 0.202 121 Q C 1.845 177.953 176.000 0.181 0.000 0.978 121 Q CA 1.868 57.741 55.803 0.117 0.000 0.844 121 Q CB -0.342 28.446 28.738 0.083 0.000 0.898 121 Q HN 0.636 nan 8.270 nan 0.000 0.426 122 Q N -0.792 119.151 119.800 0.239 0.000 2.152 122 Q HA -0.199 4.142 4.340 0.000 0.000 0.206 122 Q C 0.968 177.199 176.000 0.385 0.000 0.985 122 Q CA 1.623 57.630 55.803 0.340 0.000 0.863 122 Q CB -0.133 28.786 28.738 0.301 0.000 0.904 122 Q HN 0.423 nan 8.270 nan 0.000 0.422 123 Y N -0.212 120.172 120.300 0.140 0.000 2.502 123 Y HA 0.041 4.592 4.550 0.000 0.000 0.295 123 Y C 1.602 177.533 175.900 0.051 0.000 1.193 123 Y CA 1.128 59.281 58.100 0.088 0.000 1.295 123 Y CB 0.354 38.832 38.460 0.031 0.000 1.059 123 Y HN 0.247 nan 8.280 nan 0.000 0.514 124 T N -3.846 110.809 114.554 0.169 0.000 3.176 124 T HA 0.149 4.499 4.350 0.000 0.000 0.263 124 T C 1.055 175.735 174.700 -0.033 0.000 1.021 124 T CA 0.081 62.210 62.100 0.049 0.000 0.905 124 T CB 0.261 69.147 68.868 0.030 0.000 1.057 124 T HN 0.377 nan 8.240 nan 0.000 0.558 125 Q N -0.634 119.148 119.800 -0.030 0.000 2.237 125 Q HA 0.307 4.647 4.340 0.000 0.000 0.254 125 Q C -0.992 174.776 176.000 -0.386 0.000 0.771 125 Q CA -0.285 55.382 55.803 -0.226 0.000 0.958 125 Q CB 0.889 29.447 28.738 -0.299 0.000 1.202 125 Q HN 0.639 nan 8.270 nan 0.000 0.492 126 Y N 0.055 120.304 120.300 -0.085 0.000 2.328 126 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 126 Y C 0.766 176.597 175.900 -0.115 0.000 1.008 126 Y CA -0.661 57.380 58.100 -0.099 0.000 1.129 126 Y CB 1.606 39.991 38.460 -0.126 0.000 1.185 126 Y HN 0.049 nan 8.280 nan 0.000 0.476 127 G N 0.570 109.381 108.800 0.020 0.000 2.594 127 G HA2 0.397 4.357 3.960 0.000 0.000 0.243 127 G HA3 0.397 4.357 3.960 0.000 0.000 0.243 127 G C 0.850 175.741 174.900 -0.015 0.000 1.229 127 G CA 0.134 45.226 45.100 -0.013 0.000 0.843 127 G HN 1.224 nan 8.290 nan 0.000 0.578 128 G N -1.533 107.247 108.800 -0.034 0.000 2.194 128 G HA2 0.020 3.980 3.960 0.000 0.000 0.236 128 G HA3 0.020 3.980 3.960 0.000 0.000 0.236 128 G C 0.275 175.128 174.900 -0.078 0.000 0.987 128 G CA 0.753 45.825 45.100 -0.047 0.000 0.635 128 G HN 2.114 nan 8.290 nan 0.000 0.520 129 V N -1.803 118.049 119.914 -0.103 0.000 2.962 129 V HA 0.937 5.058 4.120 0.000 0.000 0.313 129 V C -0.013 176.047 176.094 -0.056 0.000 1.099 129 V CA -0.807 61.417 62.300 -0.127 0.000 0.971 129 V CB 1.659 33.263 31.823 -0.366 0.000 1.028 129 V HN 0.912 nan 8.190 nan 0.000 0.430 130 R N 1.949 122.438 120.500 -0.018 0.000 2.643 130 R HA 0.801 5.141 4.340 0.000 0.000 0.272 130 R C -2.777 173.540 176.300 0.029 0.000 0.995 130 R CA -1.750 54.353 56.100 0.004 0.000 1.032 130 R CB 0.919 31.218 30.300 -0.002 0.000 1.126 130 R HN 0.496 nan 8.270 nan 0.000 0.505 131 P HA -0.002 nan 4.420 nan 0.000 0.272 131 P C -1.153 176.124 177.300 -0.038 0.000 1.240 131 P CA -0.145 62.989 63.100 0.057 0.000 0.791 131 P CB 0.194 31.948 31.700 0.090 0.000 0.978 132 Y N -0.329 119.970 120.300 -0.002 0.000 2.402 132 Y HA 0.331 4.882 4.550 0.000 0.000 0.333 132 Y C 1.792 177.687 175.900 -0.010 0.000 1.076 132 Y CA 0.251 58.327 58.100 -0.040 0.000 1.299 132 Y CB -0.028 38.365 38.460 -0.111 0.000 1.197 132 Y HN 0.369 nan 8.280 nan 0.000 0.517 133 G N 3.488 112.364 108.800 0.127 0.000 3.343 133 G HA2 0.441 4.402 3.960 0.000 0.000 0.264 133 G HA3 0.441 4.402 3.960 0.000 0.000 0.264 133 G C -0.983 173.962 174.900 0.075 0.000 0.884 133 G CA -0.156 44.996 45.100 0.088 0.000 1.916 133 G HN 0.415 nan 8.290 nan 0.000 0.618 134 V N -0.022 119.938 119.914 0.076 0.000 2.888 134 V HA 0.575 4.696 4.120 0.000 0.000 0.309 134 V C -0.218 175.884 176.094 0.013 0.000 1.114 134 V CA -0.854 61.465 62.300 0.031 0.000 0.940 134 V CB 2.131 33.962 31.823 0.012 0.000 1.021 134 V HN 0.347 nan 8.190 nan 0.000 0.426 135 S N 3.211 118.906 115.700 -0.008 0.000 2.578 135 S HA 0.935 5.405 4.470 0.000 0.000 0.301 135 S C -0.989 173.574 174.600 -0.063 0.000 1.091 135 S CA -0.523 57.668 58.200 -0.015 0.000 1.032 135 S CB 1.561 64.756 63.200 -0.008 0.000 1.064 135 S HN 0.484 nan 8.310 nan 0.000 0.508 136 L N 1.893 123.073 121.223 -0.072 0.000 2.409 136 L HA 0.654 4.994 4.340 0.000 0.000 0.262 136 L C -0.961 175.812 176.870 -0.161 0.000 0.992 136 L CA -0.366 54.354 54.840 -0.199 0.000 0.817 136 L CB 1.271 43.111 42.059 -0.364 0.000 1.350 136 L HN 0.532 nan 8.230 nan 0.000 0.411 137 I N 1.598 122.024 120.570 -0.240 0.000 2.404 137 I HA 0.455 4.625 4.170 0.000 0.000 0.293 137 I C -1.111 174.857 176.117 -0.248 0.000 0.992 137 I CA -0.228 61.002 61.300 -0.117 0.000 1.149 137 I CB 1.335 39.285 38.000 -0.084 0.000 1.315 137 I HN 0.334 nan 8.210 nan 0.000 0.446 138 F N 4.694 124.721 119.950 0.129 0.000 2.458 138 F HA 0.737 5.264 4.527 0.000 0.000 0.336 138 F C 0.303 176.223 175.800 0.200 0.000 1.114 138 F CA -0.537 57.550 58.000 0.145 0.000 0.987 138 F CB 1.887 40.980 39.000 0.156 0.000 1.130 138 F HN 0.404 nan 8.300 nan 0.000 0.458 139 A N 2.174 125.206 122.820 0.355 0.000 2.398 139 A HA 0.932 5.252 4.320 0.000 0.000 0.301 139 A C -0.455 177.361 177.584 0.388 0.000 1.041 139 A CA -0.179 52.046 52.037 0.313 0.000 0.711 139 A CB 1.394 20.538 19.000 0.242 0.000 1.240 139 A HN 1.050 nan 8.150 nan 0.000 0.420 140 G N 0.422 109.394 108.800 0.288 0.000 2.489 140 G HA2 0.540 4.500 3.960 0.000 0.000 0.305 140 G HA3 0.540 4.500 3.960 0.000 0.000 0.305 140 G C -1.721 173.254 174.900 0.125 0.000 1.311 140 G CA -0.574 44.689 45.100 0.272 0.000 0.813 140 G HN 0.622 nan 8.290 nan 0.000 0.480 141 I N 1.821 122.457 120.570 0.110 0.000 2.433 141 I HA 0.505 4.675 4.170 0.000 0.000 0.292 141 I C -0.760 175.369 176.117 0.020 0.000 1.001 141 I CA -0.568 60.751 61.300 0.031 0.000 1.119 141 I CB 1.277 39.271 38.000 -0.010 0.000 1.289 141 I HN 0.839 nan 8.210 nan 0.000 0.438 142 D N 3.739 124.137 120.400 -0.003 0.000 2.837 142 D HA 0.223 4.864 4.640 0.000 0.000 0.294 142 D C 0.173 176.443 176.300 -0.049 0.000 1.158 142 D CA -0.459 53.523 54.000 -0.030 0.000 1.073 142 D CB 0.715 41.521 40.800 0.009 0.000 1.419 142 D HN 0.381 nan 8.370 nan 0.000 0.584 143 Q N -0.947 118.823 119.800 -0.051 0.000 2.435 143 Q HA 0.094 4.434 4.340 0.000 0.000 0.207 143 Q C 1.512 177.491 176.000 -0.035 0.000 0.956 143 Q CA 0.567 56.339 55.803 -0.052 0.000 0.917 143 Q CB -0.033 28.672 28.738 -0.055 0.000 0.997 143 Q HN 0.422 nan 8.270 nan 0.000 0.497 144 I N -0.564 119.994 120.570 -0.020 0.000 2.333 144 I HA -0.043 4.127 4.170 0.000 0.000 0.246 144 I C 1.275 177.381 176.117 -0.018 0.000 1.106 144 I CA 1.345 62.638 61.300 -0.012 0.000 1.411 144 I CB -0.050 37.955 38.000 0.008 0.000 1.082 144 I HN 0.227 nan 8.210 nan 0.000 0.420 145 G N -1.204 107.585 108.800 -0.019 0.000 2.356 145 G HA2 0.111 4.071 3.960 0.000 0.000 0.266 145 G HA3 0.111 4.071 3.960 0.000 0.000 0.266 145 G C -3.022 171.859 174.900 -0.031 0.000 1.312 145 G CA -0.892 44.189 45.100 -0.032 0.000 0.922 145 G HN -0.216 nan 8.290 nan 0.000 0.480 146 P HA 0.488 nan 4.420 nan 0.000 0.276 146 P C -0.646 176.631 177.300 -0.038 0.000 1.235 146 P CA -0.082 62.979 63.100 -0.064 0.000 0.772 146 P CB 0.767 32.383 31.700 -0.141 0.000 0.871 147 R N 2.824 123.333 120.500 0.015 0.000 2.778 147 R HA 0.751 5.091 4.340 0.000 0.000 0.277 147 R C -1.055 175.258 176.300 0.023 0.000 0.977 147 R CA -1.112 54.997 56.100 0.015 0.000 0.950 147 R CB 1.278 31.709 30.300 0.219 0.000 1.165 147 R HN 0.370 nan 8.270 nan 0.000 0.474 148 L N 2.080 123.206 121.223 -0.162 0.000 2.528 148 L HA 0.527 4.868 4.340 0.000 0.000 0.267 148 L C -1.792 174.961 176.870 -0.194 0.000 0.961 148 L CA -0.263 54.552 54.840 -0.042 0.000 0.866 148 L CB 1.136 43.183 42.059 -0.020 0.000 1.248 148 L HN 0.517 nan 8.230 nan 0.000 0.404 149 F N 2.370 122.451 119.950 0.219 0.000 2.593 149 F HA 0.679 5.206 4.527 0.000 0.000 0.320 149 F C -0.200 175.766 175.800 0.277 0.000 1.060 149 F CA -0.463 57.692 58.000 0.259 0.000 0.940 149 F CB 2.034 41.165 39.000 0.218 0.000 1.268 149 F HN 0.598 nan 8.300 nan 0.000 0.475 150 D N -0.133 120.573 120.400 0.510 0.000 2.533 150 D HA 0.599 5.239 4.640 0.000 0.000 0.247 150 D C -1.421 175.068 176.300 0.315 0.000 1.056 150 D CA -0.807 53.388 54.000 0.326 0.000 1.054 150 D CB 1.845 42.750 40.800 0.176 0.000 1.400 150 D HN 0.696 nan 8.370 nan 0.000 0.533 151 C N 1.894 121.318 119.300 0.208 0.000 3.094 151 C HA 0.563 5.024 4.460 0.000 0.000 0.414 151 C C -1.827 173.221 174.990 0.098 0.000 0.993 151 C CA -0.413 58.706 59.018 0.169 0.000 1.217 151 C CB 0.371 28.248 27.740 0.228 0.000 1.603 151 C HN 0.823 nan 8.230 nan 0.000 0.564 152 D N 4.816 125.264 120.400 0.080 0.000 2.621 152 D HA 0.574 5.214 4.640 0.000 0.000 0.255 152 D C -2.268 174.064 176.300 0.054 0.000 1.122 152 D CA -1.494 52.541 54.000 0.059 0.000 1.096 152 D CB 0.855 41.692 40.800 0.063 0.000 1.282 152 D HN 0.229 nan 8.370 nan 0.000 0.619 153 P HA 0.023 nan 4.420 nan 0.000 0.221 153 P C 0.966 178.312 177.300 0.077 0.000 1.145 153 P CA 1.926 65.074 63.100 0.080 0.000 0.795 153 P CB -0.007 31.743 31.700 0.083 0.000 0.775 154 A N -0.802 122.053 122.820 0.057 0.000 2.119 154 A HA 0.343 4.663 4.320 0.000 0.000 0.216 154 A C 1.768 179.382 177.584 0.050 0.000 1.152 154 A CA 1.045 53.110 52.037 0.045 0.000 0.708 154 A CB -1.281 17.737 19.000 0.031 0.000 0.805 154 A HN 0.250 nan 8.150 nan 0.000 0.460 155 G N -1.371 107.459 108.800 0.051 0.000 2.136 155 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 155 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 155 G C 0.303 175.230 174.900 0.046 0.000 0.989 155 G CA 0.384 45.510 45.100 0.042 0.000 0.682 155 G HN 0.626 nan 8.290 nan 0.000 0.522 156 T N 0.667 115.254 114.554 0.055 0.000 2.907 156 T HA 0.609 4.959 4.350 0.000 0.000 0.298 156 T C 0.496 175.250 174.700 0.091 0.000 1.017 156 T CA 0.334 62.472 62.100 0.063 0.000 1.118 156 T CB 1.674 70.579 68.868 0.062 0.000 0.948 156 T HN 0.335 nan 8.240 nan 0.000 0.531 157 I N 2.894 123.522 120.570 0.097 0.000 2.545 157 I HA 0.420 4.590 4.170 0.000 0.000 0.292 157 I C -0.392 175.820 176.117 0.159 0.000 1.040 157 I CA -0.822 60.567 61.300 0.149 0.000 1.068 157 I CB 2.188 40.252 38.000 0.107 0.000 1.251 157 I HN 0.624 nan 8.210 nan 0.000 0.424 158 N N 3.316 122.153 118.700 0.227 0.000 2.329 158 N HA 0.335 5.075 4.740 0.000 0.000 0.282 158 N C -1.545 173.993 175.510 0.046 0.000 1.198 158 N CA -0.887 52.187 53.050 0.039 0.000 0.790 158 N CB 2.309 40.684 38.487 -0.187 0.000 1.579 158 N HN 0.508 nan 8.380 nan 0.000 0.475 159 E N 1.151 121.209 120.200 -0.237 0.000 2.191 159 E HA 0.345 4.695 4.350 0.000 0.000 0.278 159 E C -1.306 174.996 176.600 -0.496 0.000 0.972 159 E CA -0.358 55.756 56.400 -0.477 0.000 0.804 159 E CB 0.832 30.156 29.700 -0.626 0.000 1.110 159 E HN 0.441 nan 8.360 nan 0.000 0.394 160 Y N 1.747 121.896 120.300 -0.252 0.000 2.630 160 Y HA 0.283 4.833 4.550 0.000 0.000 0.337 160 Y C 0.970 176.756 175.900 -0.189 0.000 1.051 160 Y CA -0.743 57.250 58.100 -0.177 0.000 1.121 160 Y CB 1.513 39.888 38.460 -0.143 0.000 1.299 160 Y HN 0.438 nan 8.280 nan 0.000 0.498 161 K N 0.937 121.332 120.400 -0.009 0.000 2.128 161 K HA 0.449 4.770 4.320 0.000 0.000 0.202 161 K C -0.128 176.284 176.600 -0.314 0.000 1.050 161 K CA 0.881 57.095 56.287 -0.121 0.000 0.966 161 K CB 0.396 32.834 32.500 -0.104 0.000 0.759 161 K HN 0.568 nan 8.250 nan 0.000 0.454 162 A N 0.223 122.820 122.820 -0.371 0.000 2.539 162 A HA 0.657 4.977 4.320 0.000 0.000 0.296 162 A C -0.826 176.598 177.584 -0.267 0.000 1.073 162 A CA -0.490 51.335 52.037 -0.354 0.000 0.700 162 A CB 2.111 20.765 19.000 -0.577 0.000 1.296 162 A HN -0.026 nan 8.150 nan 0.000 0.405 163 T N -1.073 113.292 114.554 -0.315 0.000 2.718 163 T HA 0.781 5.131 4.350 0.000 0.000 0.306 163 T C -1.404 173.119 174.700 -0.295 0.000 1.485 163 T CA 0.435 62.251 62.100 -0.473 0.000 0.997 163 T CB 1.419 69.571 68.868 -1.194 0.000 1.504 163 T HN 2.389 nan 8.240 nan 0.000 0.497 164 A N 1.069 123.727 122.820 -0.270 0.000 2.594 164 A HA 0.941 5.261 4.320 0.000 0.000 0.291 164 A C -1.407 176.090 177.584 -0.144 0.000 1.105 164 A CA -0.728 51.208 52.037 -0.168 0.000 0.694 164 A CB 1.150 20.081 19.000 -0.116 0.000 1.291 164 A HN 1.328 nan 8.150 nan 0.000 0.410 165 I N -2.650 117.857 120.570 -0.104 0.000 3.006 165 I HA 0.933 5.103 4.170 0.000 0.000 0.306 165 I C 0.146 176.227 176.117 -0.060 0.000 1.250 165 I CA -0.295 60.960 61.300 -0.076 0.000 0.996 165 I CB 2.048 40.004 38.000 -0.074 0.000 1.261 165 I HN 2.127 nan 8.210 nan 0.000 0.442 166 G N 2.634 111.409 108.800 -0.042 0.000 2.409 166 G HA2 -0.092 3.868 3.960 0.000 0.000 0.421 166 G HA3 -0.092 3.868 3.960 0.000 0.000 0.421 166 G C 0.243 175.128 174.900 -0.025 0.000 1.259 166 G CA 0.030 45.109 45.100 -0.035 0.000 1.011 166 G HN 1.354 nan 8.290 nan 0.000 0.497 167 S N -0.741 114.946 115.700 -0.023 0.000 2.348 167 S HA 0.116 4.586 4.470 0.000 0.000 0.221 167 S C 2.392 176.982 174.600 -0.016 0.000 1.033 167 S CA 2.192 60.382 58.200 -0.016 0.000 1.010 167 S CB -0.678 62.513 63.200 -0.015 0.000 0.891 167 S HN 2.190 nan 8.310 nan 0.000 0.442 168 G N 1.883 110.668 108.800 -0.024 0.000 3.155 168 G HA2 0.047 4.007 3.960 0.000 0.000 0.213 168 G HA3 0.047 4.007 3.960 0.000 0.000 0.213 168 G C 1.038 175.922 174.900 -0.026 0.000 1.196 168 G CA 0.339 45.424 45.100 -0.025 0.000 0.846 168 G HN 0.691 nan 8.290 nan 0.000 0.516 169 K N 0.600 120.984 120.400 -0.026 0.000 2.044 169 K HA -0.189 4.131 4.320 0.000 0.000 0.210 169 K C 1.570 178.162 176.600 -0.014 0.000 1.049 169 K CA 1.921 58.190 56.287 -0.030 0.000 0.927 169 K CB -0.134 32.349 32.500 -0.029 0.000 0.713 169 K HN 0.126 nan 8.250 nan 0.000 0.443 170 D N 0.476 120.876 120.400 0.001 0.000 2.123 170 D HA -0.080 4.561 4.640 0.000 0.000 0.200 170 D C 1.970 178.288 176.300 0.030 0.000 0.976 170 D CA 1.335 55.345 54.000 0.016 0.000 0.831 170 D CB -0.371 40.441 40.800 0.019 0.000 0.974 170 D HN 0.430 nan 8.370 nan 0.000 0.469 171 A N 0.927 123.763 122.820 0.026 0.000 1.859 171 A HA -0.204 4.116 4.320 0.000 0.000 0.217 171 A C 2.549 180.172 177.584 0.064 0.000 1.198 171 A CA 1.923 53.986 52.037 0.043 0.000 0.629 171 A CB -0.981 18.029 19.000 0.018 0.000 0.830 171 A HN 0.155 nan 8.150 nan 0.000 0.446 172 V N -0.416 119.510 119.914 0.019 0.000 2.407 172 V HA -0.208 3.912 4.120 0.000 0.000 0.248 172 V C 2.514 178.647 176.094 0.064 0.000 1.055 172 V CA 1.878 64.185 62.300 0.012 0.000 1.049 172 V CB -0.722 31.071 31.823 -0.049 0.000 0.662 172 V HN 0.375 nan 8.190 nan 0.000 0.455 173 V N 0.046 119.982 119.914 0.037 0.000 2.453 173 V HA -0.184 3.936 4.120 0.000 0.000 0.247 173 V C 2.493 178.632 176.094 0.075 0.000 1.048 173 V CA 2.027 64.348 62.300 0.036 0.000 1.049 173 V CB -0.485 31.344 31.823 0.009 0.000 0.672 173 V HN 0.589 nan 8.190 nan 0.000 0.457 174 S N 0.286 116.040 115.700 0.089 0.000 2.348 174 S HA -0.206 4.264 4.470 0.000 0.000 0.221 174 S C 1.826 176.499 174.600 0.123 0.000 1.033 174 S CA 1.754 60.007 58.200 0.088 0.000 1.010 174 S CB -0.585 62.663 63.200 0.080 0.000 0.891 174 S HN 0.550 nan 8.310 nan 0.000 0.442 175 F N 2.237 122.197 119.950 0.018 0.000 2.120 175 F HA -0.111 4.416 4.527 0.000 0.000 0.300 175 F C 1.837 177.662 175.800 0.043 0.000 1.095 175 F CA 1.256 59.272 58.000 0.026 0.000 1.249 175 F CB -0.340 38.673 39.000 0.020 0.000 0.995 175 F HN 0.089 nan 8.300 nan 0.000 0.480 176 L N -0.453 120.967 121.223 0.329 0.000 2.179 176 L HA -0.128 4.212 4.340 0.000 0.000 0.208 176 L C 2.304 179.257 176.870 0.139 0.000 1.096 176 L CA 1.128 56.115 54.840 0.246 0.000 0.779 176 L CB -0.620 41.539 42.059 0.167 0.000 0.922 176 L HN 0.085 nan 8.230 nan 0.000 0.443 177 E N -0.008 120.244 120.200 0.087 0.000 2.160 177 E HA -0.217 4.133 4.350 0.000 0.000 0.195 177 E C 2.309 178.928 176.600 0.032 0.000 0.991 177 E CA 1.129 57.566 56.400 0.061 0.000 0.810 177 E CB 0.137 29.864 29.700 0.046 0.000 0.742 177 E HN 0.345 nan 8.360 nan 0.000 0.466 178 R N -0.206 120.278 120.500 -0.026 0.000 2.127 178 R HA 0.001 4.342 4.340 0.000 0.000 0.217 178 R C 1.540 177.777 176.300 -0.104 0.000 1.074 178 R CA 0.783 56.832 56.100 -0.085 0.000 0.991 178 R CB 0.257 30.455 30.300 -0.169 0.000 0.895 178 R HN 0.068 nan 8.270 nan 0.000 0.450 179 E N -0.589 119.541 120.200 -0.117 0.000 2.447 179 E HA 0.007 4.357 4.350 0.000 0.000 0.204 179 E C -0.368 176.262 176.600 0.049 0.000 0.977 179 E CA -0.092 56.241 56.400 -0.113 0.000 0.950 179 E CB 0.193 29.706 29.700 -0.312 0.000 0.975 179 E HN 0.150 nan 8.360 nan 0.000 0.496 180 Y N 2.787 123.096 120.300 0.015 0.000 2.442 180 Y HA 0.115 4.666 4.550 0.000 0.000 0.330 180 Y C -0.092 175.829 175.900 0.036 0.000 1.129 180 Y CA 0.119 58.250 58.100 0.052 0.000 1.365 180 Y CB 0.388 38.890 38.460 0.069 0.000 1.233 180 Y HN -0.304 nan 8.280 nan 0.000 0.529 181 K N 4.932 124.950 120.400 -0.637 0.000 2.328 181 K HA 0.348 4.668 4.320 0.000 0.000 0.246 181 K C -0.927 175.123 176.600 -0.917 0.000 0.955 181 K CA -1.039 54.914 56.287 -0.557 0.000 0.817 181 K CB 2.096 34.448 32.500 -0.247 0.000 1.208 181 K HN 0.632 nan 8.250 nan 0.000 0.432 182 E N 1.491 121.418 120.200 -0.456 0.000 2.374 182 E HA 0.069 4.419 4.350 0.000 0.000 0.260 182 E C -0.283 176.252 176.600 -0.110 0.000 1.101 182 E CA -0.432 55.840 56.400 -0.214 0.000 0.907 182 E CB 0.301 29.996 29.700 -0.008 0.000 1.014 182 E HN 0.525 nan 8.360 nan 0.000 0.427 183 N N 0.334 119.034 118.700 -0.001 0.000 2.741 183 N HA -0.204 4.536 4.740 0.000 0.000 0.250 183 N C -0.518 175.027 175.510 0.058 0.000 1.115 183 N CA 0.605 53.684 53.050 0.049 0.000 0.724 183 N CB -1.601 36.900 38.487 0.023 0.000 1.090 183 N HN 0.425 nan 8.380 nan 0.000 0.558 184 L N 0.647 121.899 121.223 0.048 0.000 2.483 184 L HA 0.161 4.501 4.340 0.000 0.000 0.275 184 L C -1.478 175.449 176.870 0.096 0.000 1.220 184 L CA -1.036 53.828 54.840 0.040 0.000 0.833 184 L CB -0.042 42.019 42.059 0.004 0.000 1.102 184 L HN -0.149 nan 8.230 nan 0.000 0.490 185 P HA 0.005 nan 4.420 nan 0.000 0.272 185 P C 0.336 177.528 177.300 -0.179 0.000 1.230 185 P CA -0.297 62.807 63.100 0.007 0.000 0.788 185 P CB 0.588 32.291 31.700 0.005 0.000 0.949 186 E N 1.658 121.642 120.200 -0.359 0.000 2.049 186 E HA -0.300 4.050 4.350 0.000 0.000 0.198 186 E C 1.633 178.025 176.600 -0.346 0.000 1.007 186 E CA 1.690 57.604 56.400 -0.811 0.000 0.809 186 E CB -0.115 29.254 29.700 -0.553 0.000 0.749 186 E HN 0.278 nan 8.360 nan 0.000 0.450 187 K N 0.102 120.455 120.400 -0.078 0.000 2.063 187 K HA -0.209 4.111 4.320 0.000 0.000 0.208 187 K C 2.074 178.762 176.600 0.147 0.000 1.048 187 K CA 1.960 58.329 56.287 0.137 0.000 0.928 187 K CB 0.021 32.597 32.500 0.127 0.000 0.713 187 K HN 0.209 nan 8.250 nan 0.000 0.442 188 E N -0.393 119.831 120.200 0.040 0.000 2.107 188 E HA -0.149 4.201 4.350 0.000 0.000 0.191 188 E C 1.964 178.581 176.600 0.029 0.000 0.982 188 E CA 0.825 57.255 56.400 0.049 0.000 0.809 188 E CB -0.051 29.662 29.700 0.021 0.000 0.756 188 E HN 0.350 nan 8.360 nan 0.000 0.459 189 A N 1.161 123.954 122.820 -0.045 0.000 1.877 189 A HA -0.156 4.164 4.320 0.000 0.000 0.216 189 A C 2.529 180.083 177.584 -0.049 0.000 1.186 189 A CA 1.256 53.277 52.037 -0.027 0.000 0.620 189 A CB -0.750 18.197 19.000 -0.088 0.000 0.822 189 A HN 0.115 nan 8.150 nan 0.000 0.443 190 V N -0.244 119.580 119.914 -0.151 0.000 2.332 190 V HA -0.237 3.883 4.120 0.000 0.000 0.248 190 V C 2.708 178.707 176.094 -0.158 0.000 1.055 190 V CA 2.482 64.613 62.300 -0.282 0.000 1.038 190 V CB -1.336 30.125 31.823 -0.603 0.000 0.651 190 V HN 0.605 nan 8.190 nan 0.000 0.450 191 T N 0.337 114.935 114.554 0.072 0.000 2.777 191 T HA -0.137 4.213 4.350 0.000 0.000 0.266 191 T C 1.889 176.650 174.700 0.101 0.000 1.040 191 T CA 1.550 63.763 62.100 0.187 0.000 1.141 191 T CB -0.309 68.701 68.868 0.237 0.000 0.868 191 T HN 0.288 nan 8.240 nan 0.000 0.444 192 L N 1.525 122.808 121.223 0.100 0.000 2.083 192 L HA 0.091 4.431 4.340 0.000 0.000 0.209 192 L C 2.485 179.401 176.870 0.076 0.000 1.083 192 L CA 1.921 56.851 54.840 0.151 0.000 0.752 192 L CB -1.207 40.961 42.059 0.182 0.000 0.899 192 L HN 0.282 nan 8.230 nan 0.000 0.433 193 G N -0.200 108.607 108.800 0.012 0.000 2.421 193 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 193 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 193 G C 1.536 176.359 174.900 -0.130 0.000 1.171 193 G CA 0.868 45.932 45.100 -0.061 0.000 0.775 193 G HN 0.347 nan 8.290 nan 0.000 0.543 194 I N 1.012 121.515 120.570 -0.112 0.000 2.163 194 I HA -0.129 4.041 4.170 0.000 0.000 0.243 194 I C 2.561 178.594 176.117 -0.139 0.000 1.085 194 I CA 1.358 62.598 61.300 -0.101 0.000 1.347 194 I CB -0.928 37.058 38.000 -0.022 0.000 1.044 194 I HN 0.215 nan 8.210 nan 0.000 0.408 195 K N 0.823 121.145 120.400 -0.130 0.000 2.032 195 K HA -0.190 4.130 4.320 0.000 0.000 0.209 195 K C 2.209 178.397 176.600 -0.686 0.000 1.048 195 K CA 1.754 57.911 56.287 -0.216 0.000 0.927 195 K CB -0.036 32.467 32.500 0.005 0.000 0.712 195 K HN 0.286 nan 8.250 nan 0.000 0.441 196 A N 1.079 123.351 122.820 -0.913 0.000 1.877 196 A HA -0.170 4.150 4.320 0.000 0.000 0.216 196 A C 2.018 179.264 177.584 -0.562 0.000 1.186 196 A CA 1.271 52.577 52.037 -1.219 0.000 0.620 196 A CB -0.637 18.048 19.000 -0.524 0.000 0.822 196 A HN 0.341 nan 8.150 nan 0.000 0.443 197 L N 0.012 121.036 121.223 -0.331 0.000 2.012 197 L HA -0.182 4.158 4.340 0.000 0.000 0.210 197 L C 2.277 179.043 176.870 -0.174 0.000 1.073 197 L CA 2.283 57.004 54.840 -0.199 0.000 0.748 197 L CB -0.610 41.361 42.059 -0.146 0.000 0.891 197 L HN 0.369 nan 8.230 nan 0.000 0.431 198 K N -0.796 119.495 120.400 -0.183 0.000 2.063 198 K HA -0.184 4.136 4.320 0.000 0.000 0.208 198 K C 2.162 178.694 176.600 -0.113 0.000 1.048 198 K CA 1.653 57.867 56.287 -0.121 0.000 0.928 198 K CB -0.436 32.007 32.500 -0.094 0.000 0.713 198 K HN 0.559 nan 8.250 nan 0.000 0.442 199 S N 0.728 116.317 115.700 -0.184 0.000 2.465 199 S HA -0.146 4.324 4.470 0.000 0.000 0.241 199 S C 1.892 176.470 174.600 -0.038 0.000 1.000 199 S CA 1.740 59.892 58.200 -0.081 0.000 0.964 199 S CB -0.278 62.891 63.200 -0.051 0.000 0.763 199 S HN 0.344 nan 8.310 nan 0.000 0.512 200 S N 0.450 116.110 115.700 -0.067 0.000 2.486 200 S HA 0.320 4.791 4.470 0.000 0.000 0.220 200 S C 0.744 175.327 174.600 -0.028 0.000 1.011 200 S CA -0.545 57.633 58.200 -0.036 0.000 0.921 200 S CB -0.664 62.508 63.200 -0.047 0.000 0.785 200 S HN 0.506 nan 8.310 nan 0.000 0.517 201 L N 1.961 123.163 121.223 -0.035 0.000 2.472 201 L HA 0.170 4.510 4.340 0.000 0.000 0.273 201 L C 0.235 177.098 176.870 -0.011 0.000 1.254 201 L CA 0.175 55.000 54.840 -0.024 0.000 0.823 201 L CB 0.183 42.226 42.059 -0.027 0.000 1.096 201 L HN 0.381 nan 8.230 nan 0.000 0.521 202 E N 0.596 120.792 120.200 -0.008 0.000 2.073 202 E HA 0.210 4.561 4.350 0.000 0.000 0.269 202 E C -0.871 175.728 176.600 -0.001 0.000 0.917 202 E CA -0.812 55.587 56.400 -0.002 0.000 0.757 202 E CB 0.871 30.570 29.700 -0.001 0.000 1.111 202 E HN 0.383 nan 8.360 nan 0.000 0.410 203 E N 2.014 122.216 120.200 0.003 0.000 2.459 203 E HA 0.170 4.521 4.350 0.000 0.000 0.264 203 E C 1.079 177.681 176.600 0.003 0.000 1.055 203 E CA 0.549 56.951 56.400 0.004 0.000 0.957 203 E CB 0.175 29.880 29.700 0.009 0.000 0.952 203 E HN 0.694 nan 8.360 nan 0.000 0.448 204 G N 1.364 110.165 108.800 0.003 0.000 4.391 204 G HA2 -0.359 3.601 3.960 0.000 0.000 0.210 204 G HA3 -0.359 3.601 3.960 0.000 0.000 0.210 204 G C 0.062 174.962 174.900 -0.000 0.000 1.547 204 G CA -0.014 45.087 45.100 0.002 0.000 1.103 204 G HN 0.824 nan 8.290 nan 0.000 0.637 205 E N 2.205 122.404 120.200 -0.002 0.000 2.529 205 E HA 0.316 4.666 4.350 0.000 0.000 0.259 205 E C -0.170 176.426 176.600 -0.006 0.000 0.966 205 E CA 0.572 56.969 56.400 -0.005 0.000 0.937 205 E CB 0.139 29.835 29.700 -0.007 0.000 0.923 205 E HN 0.498 nan 8.360 nan 0.000 0.468 206 E N 3.109 123.305 120.200 -0.007 0.000 2.256 206 E HA 0.216 4.566 4.350 0.000 0.000 0.267 206 E C -1.064 175.530 176.600 -0.010 0.000 0.892 206 E CA -1.099 55.297 56.400 -0.007 0.000 0.775 206 E CB 1.631 31.330 29.700 -0.002 0.000 1.207 206 E HN 0.330 nan 8.360 nan 0.000 0.420 207 L N 3.496 124.712 121.223 -0.012 0.000 2.325 207 L HA 0.164 4.505 4.340 0.000 0.000 0.284 207 L C -0.056 176.810 176.870 -0.007 0.000 1.089 207 L CA 0.390 55.221 54.840 -0.015 0.000 0.836 207 L CB -0.115 41.931 42.059 -0.023 0.000 1.184 207 L HN 0.372 nan 8.230 nan 0.000 0.444 208 K N 3.496 123.892 120.400 -0.008 0.000 2.332 208 K HA 0.506 4.826 4.320 0.000 0.000 0.246 208 K C 0.163 176.763 176.600 0.000 0.000 1.066 208 K CA -0.280 56.006 56.287 -0.002 0.000 0.898 208 K CB 0.160 32.658 32.500 -0.003 0.000 1.192 208 K HN 0.709 nan 8.250 nan 0.000 0.509 209 A N 2.728 125.552 122.820 0.006 0.000 2.526 209 A HA 0.116 4.436 4.320 0.000 0.000 0.267 209 A C -1.974 175.608 177.584 -0.004 0.000 1.095 209 A CA -0.740 51.303 52.037 0.011 0.000 0.775 209 A CB -0.876 18.135 19.000 0.019 0.000 1.036 209 A HN 0.343 nan 8.150 nan 0.000 0.510 210 P HA 0.392 nan 4.420 nan 0.000 0.283 210 P C -0.538 176.737 177.300 -0.041 0.000 1.278 210 P CA -0.662 62.416 63.100 -0.037 0.000 0.834 210 P CB 1.035 32.701 31.700 -0.057 0.000 1.150 211 E N 0.080 120.246 120.200 -0.057 0.000 2.266 211 E HA 0.517 4.867 4.350 0.000 0.000 0.277 211 E C -0.455 176.075 176.600 -0.116 0.000 1.018 211 E CA -0.501 55.863 56.400 -0.060 0.000 0.840 211 E CB 0.784 30.453 29.700 -0.053 0.000 1.082 211 E HN 0.351 nan 8.360 nan 0.000 0.395 212 I N 1.923 122.408 120.570 -0.141 0.000 2.548 212 I HA 0.435 4.605 4.170 0.000 0.000 0.287 212 I C -0.800 175.170 176.117 -0.246 0.000 1.103 212 I CA -0.637 60.472 61.300 -0.318 0.000 1.049 212 I CB 1.859 39.462 38.000 -0.662 0.000 1.232 212 I HN 0.470 nan 8.210 nan 0.000 0.429 213 A N 4.400 127.140 122.820 -0.133 0.000 2.374 213 A HA 0.938 5.258 4.320 0.000 0.000 0.317 213 A C -0.507 177.182 177.584 0.175 0.000 1.094 213 A CA -0.513 51.585 52.037 0.102 0.000 0.765 213 A CB 1.907 20.990 19.000 0.138 0.000 1.268 213 A HN 0.713 nan 8.150 nan 0.000 0.438 214 S N 0.933 116.826 115.700 0.321 0.000 2.541 214 S HA 0.772 5.242 4.470 0.000 0.000 0.271 214 S C -1.046 173.532 174.600 -0.036 0.000 1.133 214 S CA -0.511 57.819 58.200 0.216 0.000 0.876 214 S CB 1.232 64.608 63.200 0.294 0.000 1.105 214 S HN 1.419 nan 8.310 nan 0.000 0.470 215 I N 2.388 122.793 120.570 -0.274 0.000 2.686 215 I HA 0.694 4.864 4.170 0.000 0.000 0.295 215 I C -0.752 175.276 176.117 -0.148 0.000 1.114 215 I CA -0.270 60.798 61.300 -0.385 0.000 1.038 215 I CB 2.314 39.757 38.000 -0.929 0.000 1.238 215 I HN 1.073 nan 8.210 nan 0.000 0.420 216 T N 3.372 117.898 114.554 -0.047 0.000 2.924 216 T HA 0.564 4.915 4.350 0.000 0.000 0.291 216 T C -0.275 174.409 174.700 -0.027 0.000 1.045 216 T CA -0.729 61.354 62.100 -0.028 0.000 1.015 216 T CB 1.653 70.572 68.868 0.085 0.000 1.103 216 T HN 0.305 nan 8.240 nan 0.000 0.496 217 V N 2.129 122.017 119.914 -0.043 0.000 2.720 217 V HA 0.359 4.479 4.120 0.000 0.000 0.307 217 V C 1.871 177.965 176.094 0.001 0.000 1.071 217 V CA 1.607 63.890 62.300 -0.029 0.000 1.199 217 V CB -0.079 31.721 31.823 -0.037 0.000 0.900 217 V HN 1.556 nan 8.190 nan 0.000 0.494 218 G N 3.536 112.337 108.800 0.002 0.000 2.162 218 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 218 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 218 G C -0.010 174.935 174.900 0.076 0.000 0.976 218 G CA 0.414 45.528 45.100 0.024 0.000 0.655 218 G HN 0.723 nan 8.290 nan 0.000 0.533 219 N N -0.588 118.175 118.700 0.106 0.000 2.577 219 N HA 0.674 5.414 4.740 0.000 0.000 0.285 219 N C -0.029 175.612 175.510 0.218 0.000 1.309 219 N CA -0.685 52.446 53.050 0.135 0.000 0.798 219 N CB 1.011 39.545 38.487 0.079 0.000 1.463 219 N HN 0.259 nan 8.380 nan 0.000 0.518 220 K N -0.145 120.328 120.400 0.122 0.000 2.132 220 K HA 0.356 4.676 4.320 0.000 0.000 0.241 220 K C -0.509 176.115 176.600 0.039 0.000 1.000 220 K CA -0.560 55.729 56.287 0.003 0.000 0.911 220 K CB 0.706 33.142 32.500 -0.107 0.000 1.093 220 K HN 0.379 nan 8.250 nan 0.000 0.460 221 Y N 0.888 121.173 120.300 -0.025 0.000 2.394 221 Y HA -0.023 4.527 4.550 0.000 0.000 0.351 221 Y C 0.553 176.481 175.900 0.048 0.000 1.272 221 Y CA 0.719 58.840 58.100 0.036 0.000 1.508 221 Y CB 0.652 39.123 38.460 0.018 0.000 1.369 221 Y HN 0.433 nan 8.280 nan 0.000 0.639 222 R N 3.005 123.703 120.500 0.330 0.000 2.518 222 R HA 0.354 4.694 4.340 0.000 0.000 0.287 222 R C -2.365 174.125 176.300 0.316 0.000 1.135 222 R CA -0.514 55.729 56.100 0.238 0.000 0.967 222 R CB 0.440 30.849 30.300 0.183 0.000 1.212 222 R HN 0.531 nan 8.270 nan 0.000 0.422 223 I N 5.178 125.886 120.570 0.230 0.000 2.315 223 I HA 0.220 4.391 4.170 0.000 0.000 0.291 223 I C -0.235 176.042 176.117 0.267 0.000 1.006 223 I CA -0.733 60.701 61.300 0.224 0.000 1.265 223 I CB 0.492 38.559 38.000 0.112 0.000 1.387 223 I HN 0.570 nan 8.210 nan 0.000 0.475 224 Y N 4.228 124.550 120.300 0.037 0.000 2.442 224 Y HA 0.059 4.609 4.550 0.000 0.000 0.330 224 Y C 0.897 176.813 175.900 0.026 0.000 1.129 224 Y CA -0.944 57.174 58.100 0.031 0.000 1.365 224 Y CB 0.130 38.597 38.460 0.012 0.000 1.233 224 Y HN 0.606 nan 8.280 nan 0.000 0.529 225 D N 0.862 121.343 120.400 0.135 0.000 2.377 225 D HA 0.030 4.670 4.640 0.000 0.000 0.245 225 D C 1.111 177.473 176.300 0.102 0.000 1.196 225 D CA -0.579 53.474 54.000 0.090 0.000 0.962 225 D CB 0.666 41.494 40.800 0.048 0.000 1.127 225 D HN 0.490 nan 8.370 nan 0.000 0.471 226 Q N 0.520 120.363 119.800 0.072 0.000 2.297 226 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 226 Q C 1.064 177.110 176.000 0.076 0.000 0.981 226 Q CA 1.604 57.448 55.803 0.068 0.000 0.876 226 Q CB -0.438 28.326 28.738 0.044 0.000 0.921 226 Q HN 0.777 nan 8.270 nan 0.000 0.446 227 E N 1.055 121.294 120.200 0.065 0.000 2.051 227 E HA -0.140 4.211 4.350 0.000 0.000 0.189 227 E C 1.945 178.594 176.600 0.082 0.000 0.979 227 E CA 0.854 57.288 56.400 0.056 0.000 0.803 227 E CB -0.061 29.658 29.700 0.032 0.000 0.761 227 E HN 0.558 nan 8.360 nan 0.000 0.451 228 E N 0.890 121.145 120.200 0.092 0.000 2.085 228 E HA -0.183 4.167 4.350 0.000 0.000 0.194 228 E C 2.116 178.907 176.600 0.319 0.000 0.994 228 E CA 1.063 57.546 56.400 0.137 0.000 0.801 228 E CB 0.171 29.898 29.700 0.044 0.000 0.743 228 E HN -0.002 nan 8.360 nan 0.000 0.453 229 V N 0.685 120.773 119.914 0.291 0.000 2.407 229 V HA -0.231 3.889 4.120 0.000 0.000 0.248 229 V C 2.287 178.559 176.094 0.297 0.000 1.055 229 V CA 1.872 64.353 62.300 0.303 0.000 1.049 229 V CB -0.386 31.531 31.823 0.156 0.000 0.662 229 V HN 0.169 nan 8.190 nan 0.000 0.455 230 K N 0.550 121.063 120.400 0.187 0.000 2.057 230 K HA -0.150 4.170 4.320 0.000 0.000 0.207 230 K C 2.012 178.679 176.600 0.111 0.000 1.049 230 K CA 1.318 57.678 56.287 0.121 0.000 0.931 230 K CB -0.245 32.296 32.500 0.069 0.000 0.714 230 K HN 0.365 nan 8.250 nan 0.000 0.440 231 K N -0.788 119.663 120.400 0.085 0.000 2.442 231 K HA -0.162 4.158 4.320 0.000 0.000 0.200 231 K C 0.849 177.338 176.600 -0.185 0.000 1.045 231 K CA 1.021 57.265 56.287 -0.072 0.000 0.937 231 K CB -0.103 32.299 32.500 -0.164 0.000 0.757 231 K HN 0.166 nan 8.250 nan 0.000 0.474 232 F N -0.000 119.967 119.950 0.029 0.000 2.678 232 F HA 0.201 4.728 4.527 0.000 0.000 0.305 232 F C 0.852 176.657 175.800 0.008 0.000 1.090 232 F CA -0.371 57.641 58.000 0.021 0.000 1.272 232 F CB 0.274 39.290 39.000 0.028 0.000 1.060 232 F HN -0.174 nan 8.300 nan 0.000 0.576 233 L N 0.000 121.316 121.223 0.155 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.090 0.000 0.813 233 L CB 0.000 42.100 42.059 0.068 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502