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 2it4_1_B DATA FIRST_RESID 5 DATA SEQUENCE WGYDDKNGPE QWSKLYPIAN GNNQSPVDIK TSETKHDTSL KPISVSYNPA DATA SEQUENCE TAKEIINVGH SFHVNFEDND NRSVLKGGPF SDSYRLFQFH FHWGSTNEHG DATA SEQUENCE SEHTVDGVKY SAELHVAHWN SAKYSSLAEA ASKADGLAVI GVLMKVGEAN DATA SEQUENCE PKLQKVLDAL QAIKTKGKRA PFTNFDPSTL LPSSLDFWTY PGSLTHPPLY DATA SEQUENCE ESVTWIICKE SISVSSEQLA QFRSLLSNVE GDNAVPMQHN NRPTQPLKGR DATA SEQUENCE TVRASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.501 176.519 -0.031 0.000 1.175 5 W CA 0.000 57.353 57.345 0.013 0.000 1.226 5 W CB 0.000 29.303 29.460 -0.261 0.000 1.126 6 G N 0.296 109.257 108.800 0.269 0.000 2.677 6 G HA2 0.521 4.482 3.960 0.000 0.000 0.283 6 G HA3 0.521 4.482 3.960 0.000 0.000 0.283 6 G C -1.911 173.044 174.900 0.091 0.000 1.221 6 G CA -0.309 44.797 45.100 0.009 0.000 0.851 6 G HN 0.496 nan 8.290 nan 0.000 0.504 7 Y N 0.356 120.813 120.300 0.262 0.000 2.471 7 Y HA 0.247 4.797 4.550 0.000 0.000 0.249 7 Y C 0.921 176.961 175.900 0.234 0.000 1.116 7 Y CA 0.041 58.300 58.100 0.265 0.000 1.240 7 Y CB 0.642 39.266 38.460 0.272 0.000 1.251 7 Y HN 0.606 nan 8.280 nan 0.000 0.527 8 D N -0.943 119.622 120.400 0.274 0.000 2.433 8 D HA -0.002 4.638 4.640 0.000 0.000 0.255 8 D C 0.679 177.050 176.300 0.118 0.000 1.226 8 D CA -0.180 53.946 54.000 0.209 0.000 1.015 8 D CB 0.633 41.521 40.800 0.146 0.000 1.091 8 D HN -0.081 nan 8.370 nan 0.000 0.527 9 D N -0.925 119.525 120.400 0.084 0.000 2.263 9 D HA -0.145 4.495 4.640 0.000 0.000 0.208 9 D C 1.464 177.787 176.300 0.037 0.000 0.971 9 D CA 0.766 54.791 54.000 0.040 0.000 0.867 9 D CB 0.094 40.913 40.800 0.032 0.000 0.929 9 D HN 0.411 nan 8.370 nan 0.000 0.492 10 K N 0.885 121.317 120.400 0.054 0.000 2.062 10 K HA -0.103 4.218 4.320 0.000 0.000 0.205 10 K C 1.079 177.726 176.600 0.079 0.000 1.051 10 K CA 1.044 57.364 56.287 0.055 0.000 0.941 10 K CB 0.227 32.759 32.500 0.052 0.000 0.719 10 K HN 0.150 nan 8.250 nan 0.000 0.440 11 N N -1.151 117.612 118.700 0.104 0.000 2.194 11 N HA 0.070 4.810 4.740 0.000 0.000 0.231 11 N C 0.254 175.917 175.510 0.256 0.000 1.247 11 N CA -0.267 52.894 53.050 0.186 0.000 0.884 11 N CB 0.292 38.882 38.487 0.172 0.000 1.146 11 N HN 0.004 nan 8.380 nan 0.000 0.516 12 G N 1.111 109.942 108.800 0.053 0.000 2.563 12 G HA2 0.316 4.276 3.960 0.000 0.000 0.283 12 G HA3 0.316 4.276 3.960 0.000 0.000 0.283 12 G C -1.470 172.878 174.900 -0.921 0.000 1.309 12 G CA -1.244 43.729 45.100 -0.211 0.000 1.022 12 G HN -0.104 nan 8.290 nan 0.000 0.501 13 P HA -0.184 nan 4.420 nan 0.000 0.219 13 P C 1.515 178.333 177.300 -0.804 0.000 1.153 13 P CA 1.555 63.565 63.100 -1.816 0.000 0.865 13 P CB 0.258 31.342 31.700 -1.027 0.000 0.788 14 E N -0.857 119.070 120.200 -0.454 0.000 2.118 14 E HA -0.204 4.146 4.350 0.000 0.000 0.195 14 E C 1.255 177.787 176.600 -0.113 0.000 0.992 14 E CA 1.312 57.584 56.400 -0.212 0.000 0.804 14 E CB -0.368 29.246 29.700 -0.143 0.000 0.741 14 E HN 0.344 nan 8.360 nan 0.000 0.458 15 Q N -1.887 117.858 119.800 -0.092 0.000 2.155 15 Q HA 0.109 4.449 4.340 0.000 0.000 0.220 15 Q C 0.521 176.643 176.000 0.203 0.000 0.819 15 Q CA -0.188 55.641 55.803 0.045 0.000 1.032 15 Q CB -0.666 28.104 28.738 0.052 0.000 1.151 15 Q HN 0.185 nan 8.270 nan 0.000 0.487 16 W N 1.708 123.037 121.300 0.048 0.000 2.350 16 W HA -0.125 4.535 4.660 0.000 0.000 0.289 16 W C 2.059 178.647 176.519 0.115 0.000 1.215 16 W CA 1.390 58.787 57.345 0.086 0.000 1.236 16 W CB -1.131 28.309 29.460 -0.033 0.000 1.130 16 W HN 0.474 nan 8.180 nan 0.000 0.541 17 S N 0.106 115.966 115.700 0.267 0.000 2.442 17 S HA -0.199 4.271 4.470 0.000 0.000 0.236 17 S C 1.685 176.348 174.600 0.106 0.000 1.007 17 S CA 1.324 59.620 58.200 0.161 0.000 0.965 17 S CB -0.407 62.852 63.200 0.098 0.000 0.773 17 S HN 0.323 nan 8.310 nan 0.000 0.504 18 K N 0.962 121.425 120.400 0.104 0.000 2.002 18 K HA 0.092 4.412 4.320 0.000 0.000 0.209 18 K C 2.016 178.608 176.600 -0.014 0.000 1.048 18 K CA 1.601 57.917 56.287 0.048 0.000 0.930 18 K CB -0.377 32.157 32.500 0.057 0.000 0.714 18 K HN 0.377 nan 8.250 nan 0.000 0.438 19 L N -0.712 120.488 121.223 -0.038 0.000 2.416 19 L HA 0.023 4.364 4.340 0.000 0.000 0.216 19 L C 0.122 176.614 176.870 -0.630 0.000 1.098 19 L CA 0.278 54.920 54.840 -0.331 0.000 0.840 19 L CB 0.317 42.139 42.059 -0.395 0.000 0.981 19 L HN 0.119 nan 8.230 nan 0.000 0.462 20 Y N -1.412 118.877 120.300 -0.019 0.000 2.662 20 Y HA 0.303 4.853 4.550 0.000 0.000 0.358 20 Y C -1.885 174.004 175.900 -0.018 0.000 1.041 20 Y CA -2.112 55.947 58.100 -0.067 0.000 1.184 20 Y CB 0.334 38.681 38.460 -0.190 0.000 1.114 20 Y HN -0.106 nan 8.280 nan 0.000 0.650 21 P HA -0.191 nan 4.420 nan 0.000 0.221 21 P C 1.762 179.105 177.300 0.072 0.000 1.145 21 P CA 1.061 64.197 63.100 0.061 0.000 0.795 21 P CB 0.367 32.084 31.700 0.028 0.000 0.775 22 I N -0.071 120.548 120.570 0.080 0.000 2.657 22 I HA -0.222 3.948 4.170 0.000 0.000 0.261 22 I C 1.918 178.081 176.117 0.076 0.000 1.212 22 I CA 0.607 61.952 61.300 0.076 0.000 1.453 22 I CB -1.021 37.029 38.000 0.084 0.000 1.092 22 I HN -0.136 nan 8.210 nan 0.000 0.452 23 A N 0.263 123.141 122.820 0.096 0.000 1.948 23 A HA -0.268 4.052 4.320 0.000 0.000 0.220 23 A C 1.875 179.511 177.584 0.087 0.000 1.177 23 A CA 2.280 54.387 52.037 0.116 0.000 0.636 23 A CB -1.128 17.983 19.000 0.186 0.000 0.815 23 A HN 0.652 nan 8.150 nan 0.000 0.449 24 N N -0.212 118.530 118.700 0.071 0.000 2.313 24 N HA 0.313 5.053 4.740 0.000 0.000 0.207 24 N C 0.813 176.352 175.510 0.048 0.000 1.141 24 N CA 0.207 53.288 53.050 0.050 0.000 0.830 24 N CB 0.315 38.826 38.487 0.040 0.000 1.008 24 N HN 0.485 nan 8.380 nan 0.000 0.481 25 G N 0.236 109.071 108.800 0.058 0.000 2.631 25 G HA2 -0.057 3.903 3.960 0.000 0.000 0.271 25 G HA3 -0.057 3.903 3.960 0.000 0.000 0.271 25 G C 0.741 175.675 174.900 0.057 0.000 1.302 25 G CA -0.383 44.752 45.100 0.058 0.000 1.002 25 G HN 0.211 nan 8.290 nan 0.000 0.519 26 N N -0.587 118.150 118.700 0.060 0.000 2.353 26 N HA -0.012 4.728 4.740 0.000 0.000 0.185 26 N C 0.150 175.710 175.510 0.084 0.000 1.098 26 N CA 0.290 53.376 53.050 0.060 0.000 0.872 26 N CB 0.319 38.837 38.487 0.052 0.000 0.970 26 N HN 0.467 nan 8.380 nan 0.000 0.467 27 N N 0.399 119.163 118.700 0.105 0.000 2.599 27 N HA 0.113 4.853 4.740 0.000 0.000 0.309 27 N C -0.744 174.874 175.510 0.180 0.000 1.743 27 N CA -0.274 52.869 53.050 0.154 0.000 0.918 27 N CB 0.717 39.297 38.487 0.154 0.000 1.339 27 N HN -0.094 nan 8.380 nan 0.000 0.493 28 Q N 0.374 120.260 119.800 0.144 0.000 2.299 28 Q HA 0.421 4.761 4.340 0.000 0.000 0.246 28 Q C -0.238 175.859 176.000 0.162 0.000 0.935 28 Q CA 0.243 56.127 55.803 0.136 0.000 0.887 28 Q CB 1.512 30.301 28.738 0.086 0.000 1.223 28 Q HN 0.200 nan 8.270 nan 0.000 0.439 29 S N 2.342 118.138 115.700 0.160 0.000 2.568 29 S HA 0.650 5.120 4.470 0.000 0.000 0.293 29 S C -2.381 172.188 174.600 -0.052 0.000 1.089 29 S CA -1.147 57.101 58.200 0.079 0.000 0.945 29 S CB 2.106 65.440 63.200 0.223 0.000 1.077 29 S HN 0.433 nan 8.310 nan 0.000 0.485 30 P HA 0.505 nan 4.420 nan 0.000 0.279 30 P C -0.859 176.201 177.300 -0.401 0.000 1.276 30 P CA -0.453 62.260 63.100 -0.645 0.000 0.801 30 P CB 0.704 31.877 31.700 -0.879 0.000 1.127 31 V N -3.789 115.858 119.914 -0.446 0.000 3.167 31 V HA 0.604 4.724 4.120 0.000 0.000 0.310 31 V C -0.956 174.995 176.094 -0.239 0.000 1.207 31 V CA -1.038 61.072 62.300 -0.318 0.000 1.059 31 V CB 1.563 33.111 31.823 -0.458 0.000 1.079 31 V HN 0.382 nan 8.190 nan 0.000 0.446 32 D N 0.929 121.200 120.400 -0.215 0.000 2.280 32 D HA 0.424 5.064 4.640 0.000 0.000 0.243 32 D C -0.162 175.991 176.300 -0.245 0.000 1.129 32 D CA -0.380 53.513 54.000 -0.179 0.000 0.848 32 D CB 0.797 41.516 40.800 -0.136 0.000 1.107 32 D HN 0.651 nan 8.370 nan 0.000 0.471 33 I N 4.524 124.923 120.570 -0.286 0.000 2.363 33 I HA 0.114 4.284 4.170 0.000 0.000 0.292 33 I C 0.467 176.361 176.117 -0.373 0.000 1.075 33 I CA -0.324 60.712 61.300 -0.440 0.000 1.333 33 I CB 0.489 38.024 38.000 -0.776 0.000 1.415 33 I HN 0.177 nan 8.210 nan 0.000 0.502 34 K N 5.380 125.604 120.400 -0.293 0.000 2.292 34 K HA 0.198 4.518 4.320 0.000 0.000 0.270 34 K C 1.192 177.678 176.600 -0.189 0.000 1.062 34 K CA -0.233 55.936 56.287 -0.196 0.000 0.916 34 K CB 1.334 33.755 32.500 -0.133 0.000 1.166 34 K HN 0.649 nan 8.250 nan 0.000 0.458 35 T N -1.978 112.481 114.554 -0.158 0.000 2.929 35 T HA -0.166 4.184 4.350 0.000 0.000 0.271 35 T C 1.844 176.538 174.700 -0.010 0.000 1.085 35 T CA 1.520 63.578 62.100 -0.069 0.000 1.125 35 T CB -0.114 68.783 68.868 0.047 0.000 0.874 35 T HN 0.444 nan 8.240 nan 0.000 0.494 36 S N 1.643 117.327 115.700 -0.027 0.000 2.461 36 S HA 0.037 4.507 4.470 0.000 0.000 0.228 36 S C 1.560 176.149 174.600 -0.018 0.000 1.005 36 S CA 0.413 58.605 58.200 -0.013 0.000 0.942 36 S CB -0.259 62.931 63.200 -0.016 0.000 0.776 36 S HN 0.681 nan 8.310 nan 0.000 0.514 37 E N 1.852 122.030 120.200 -0.037 0.000 2.481 37 E HA 0.109 4.459 4.350 0.000 0.000 0.198 37 E C 0.149 176.734 176.600 -0.025 0.000 1.027 37 E CA 0.089 56.469 56.400 -0.034 0.000 0.900 37 E CB 0.527 30.197 29.700 -0.050 0.000 0.993 37 E HN 0.675 nan 8.360 nan 0.000 0.482 38 T N -0.114 114.430 114.554 -0.017 0.000 2.913 38 T HA 0.265 4.615 4.350 0.000 0.000 0.297 38 T C 0.156 174.893 174.700 0.062 0.000 1.029 38 T CA -0.695 61.422 62.100 0.029 0.000 1.104 38 T CB 1.166 70.086 68.868 0.087 0.000 0.964 38 T HN -0.273 nan 8.240 nan 0.000 0.532 39 K N 1.809 122.253 120.400 0.074 0.000 2.323 39 K HA 0.255 4.576 4.320 0.000 0.000 0.259 39 K C -0.755 175.887 176.600 0.070 0.000 0.947 39 K CA -0.749 55.573 56.287 0.059 0.000 0.819 39 K CB 1.422 33.941 32.500 0.031 0.000 1.109 39 K HN 0.945 nan 8.250 nan 0.000 0.429 40 H N 1.542 120.597 119.070 -0.024 0.000 2.878 40 H HA 0.101 4.657 4.556 0.000 0.000 0.290 40 H C -0.768 174.537 175.328 -0.038 0.000 1.065 40 H CA 0.055 56.067 56.048 -0.059 0.000 1.477 40 H CB 0.420 30.106 29.762 -0.128 0.000 1.484 40 H HN 0.367 nan 8.280 nan 0.000 0.504 41 D N 3.400 123.479 120.400 -0.534 0.000 2.313 41 D HA 0.055 4.695 4.640 0.000 0.000 0.239 41 D C 0.656 176.578 176.300 -0.630 0.000 1.142 41 D CA -0.198 53.553 54.000 -0.415 0.000 0.847 41 D CB 1.301 41.993 40.800 -0.180 0.000 1.082 41 D HN 0.684 nan 8.370 nan 0.000 0.480 42 T N 1.565 115.869 114.554 -0.418 0.000 3.007 42 T HA -0.114 4.236 4.350 0.000 0.000 0.270 42 T C 1.714 176.377 174.700 -0.061 0.000 1.107 42 T CA 1.580 63.576 62.100 -0.174 0.000 1.118 42 T CB 0.061 68.919 68.868 -0.017 0.000 0.889 42 T HN 0.537 nan 8.240 nan 0.000 0.506 43 S N 0.420 116.075 115.700 -0.075 0.000 2.527 43 S HA 0.205 4.675 4.470 0.000 0.000 0.222 43 S C 0.776 175.370 174.600 -0.011 0.000 0.985 43 S CA -0.176 58.008 58.200 -0.026 0.000 0.921 43 S CB -0.516 62.671 63.200 -0.022 0.000 0.772 43 S HN 0.397 nan 8.310 nan 0.000 0.529 44 L N 2.019 123.226 121.223 -0.027 0.000 2.514 44 L HA 0.175 4.515 4.340 0.000 0.000 0.280 44 L C 0.478 177.396 176.870 0.080 0.000 1.223 44 L CA 0.314 55.178 54.840 0.040 0.000 0.864 44 L CB 0.292 42.366 42.059 0.025 0.000 1.118 44 L HN 0.218 nan 8.230 nan 0.000 0.494 45 K N 3.299 123.769 120.400 0.117 0.000 2.238 45 K HA 0.495 4.815 4.320 0.000 0.000 0.239 45 K C -2.385 174.321 176.600 0.176 0.000 0.987 45 K CA -1.851 54.498 56.287 0.103 0.000 0.857 45 K CB 1.088 33.626 32.500 0.062 0.000 1.154 45 K HN 0.254 nan 8.250 nan 0.000 0.439 46 P HA -0.010 nan 4.420 nan 0.000 0.268 46 P C -0.479 176.891 177.300 0.117 0.000 1.208 46 P CA -0.078 63.113 63.100 0.152 0.000 0.777 46 P CB 0.366 32.099 31.700 0.054 0.000 0.875 47 I N 1.358 121.994 120.570 0.110 0.000 2.529 47 I HA 0.110 4.281 4.170 0.000 0.000 0.284 47 I C 0.799 176.887 176.117 -0.049 0.000 1.082 47 I CA 0.545 61.817 61.300 -0.047 0.000 1.406 47 I CB 0.483 38.394 38.000 -0.147 0.000 1.405 47 I HN 0.288 nan 8.210 nan 0.000 0.548 48 S N 6.925 122.577 115.700 -0.079 0.000 2.605 48 S HA 0.644 5.114 4.470 0.000 0.000 0.308 48 S C -0.765 173.736 174.600 -0.165 0.000 1.113 48 S CA -0.605 57.532 58.200 -0.103 0.000 1.049 48 S CB 1.028 64.184 63.200 -0.073 0.000 1.001 48 S HN 0.393 nan 8.310 nan 0.000 0.480 49 V N 2.356 122.122 119.914 -0.247 0.000 2.513 49 V HA 0.902 5.022 4.120 0.000 0.000 0.299 49 V C -0.039 175.773 176.094 -0.469 0.000 1.035 49 V CA -0.597 61.440 62.300 -0.438 0.000 0.889 49 V CB 1.389 32.798 31.823 -0.689 0.000 0.988 49 V HN 0.795 nan 8.190 nan 0.000 0.440 50 S N 3.462 118.905 115.700 -0.429 0.000 2.789 50 S HA 0.718 5.188 4.470 0.000 0.000 0.286 50 S C -1.554 172.985 174.600 -0.101 0.000 1.153 50 S CA -0.383 57.651 58.200 -0.277 0.000 1.084 50 S CB 0.391 63.519 63.200 -0.121 0.000 1.036 50 S HN 0.663 nan 8.310 nan 0.000 0.484 51 Y N 2.685 122.952 120.300 -0.055 0.000 2.377 51 Y HA 0.502 5.052 4.550 0.000 0.000 0.339 51 Y C 0.482 176.371 175.900 -0.018 0.000 1.011 51 Y CA -1.841 56.224 58.100 -0.058 0.000 1.093 51 Y CB 0.935 39.329 38.460 -0.110 0.000 1.201 51 Y HN 0.538 nan 8.280 nan 0.000 0.455 52 N N 5.153 123.967 118.700 0.190 0.000 2.419 52 N HA 0.195 4.936 4.740 0.000 0.000 0.264 52 N C -1.911 173.711 175.510 0.186 0.000 1.031 52 N CA -2.120 51.016 53.050 0.142 0.000 0.951 52 N CB 1.664 40.221 38.487 0.117 0.000 1.101 52 N HN 0.291 nan 8.380 nan 0.000 0.488 53 P HA -0.084 nan 4.420 nan 0.000 0.225 53 P C 0.571 177.999 177.300 0.212 0.000 1.148 53 P CA 0.705 63.923 63.100 0.197 0.000 0.779 53 P CB 0.257 32.028 31.700 0.118 0.000 0.780 54 A N 0.209 123.127 122.820 0.162 0.000 2.206 54 A HA -0.016 4.304 4.320 0.000 0.000 0.211 54 A C 2.013 179.695 177.584 0.163 0.000 1.158 54 A CA 1.494 53.613 52.037 0.137 0.000 0.761 54 A CB -1.388 17.670 19.000 0.096 0.000 0.801 54 A HN 0.359 nan 8.150 nan 0.000 0.473 55 T N -2.720 111.978 114.554 0.239 0.000 3.081 55 T HA 0.452 4.802 4.350 0.000 0.000 0.255 55 T C 0.901 175.802 174.700 0.336 0.000 1.113 55 T CA 0.424 62.699 62.100 0.292 0.000 1.082 55 T CB -0.436 68.621 68.868 0.315 0.000 0.939 55 T HN 0.577 nan 8.240 nan 0.000 0.506 56 A N 1.405 124.392 122.820 0.279 0.000 2.520 56 A HA 0.427 4.747 4.320 0.000 0.000 0.245 56 A C 1.230 178.765 177.584 -0.082 0.000 1.072 56 A CA 0.004 51.942 52.037 -0.164 0.000 0.761 56 A CB 0.271 19.341 19.000 0.117 0.000 1.004 56 A HN 0.570 nan 8.150 nan 0.000 0.499 57 K N 1.360 121.649 120.400 -0.186 0.000 2.378 57 K HA 0.168 4.488 4.320 0.000 0.000 0.222 57 K C 0.265 176.869 176.600 0.007 0.000 1.178 57 K CA 0.875 57.136 56.287 -0.042 0.000 0.827 57 K CB 0.239 32.727 32.500 -0.021 0.000 1.412 57 K HN 0.901 nan 8.250 nan 0.000 0.443 58 E N 0.200 120.385 120.200 -0.024 0.000 2.412 58 E HA 0.336 4.686 4.350 0.000 0.000 0.279 58 E C -1.515 175.054 176.600 -0.052 0.000 0.984 58 E CA -0.948 55.465 56.400 0.022 0.000 0.788 58 E CB 1.843 31.551 29.700 0.014 0.000 1.277 58 E HN 0.217 nan 8.360 nan 0.000 0.455 59 I N 1.944 122.502 120.570 -0.020 0.000 2.465 59 I HA 0.525 4.695 4.170 0.000 0.000 0.291 59 I C -1.556 174.556 176.117 -0.008 0.000 1.014 59 I CA -1.083 60.164 61.300 -0.089 0.000 1.093 59 I CB 1.067 38.969 38.000 -0.164 0.000 1.267 59 I HN 0.575 nan 8.210 nan 0.000 0.431 60 I N 6.633 127.212 120.570 0.015 0.000 2.582 60 I HA 0.337 4.507 4.170 0.000 0.000 0.292 60 I C -0.570 175.540 176.117 -0.012 0.000 1.066 60 I CA -0.764 60.535 61.300 -0.002 0.000 1.053 60 I CB 1.910 39.904 38.000 -0.010 0.000 1.241 60 I HN 0.507 nan 8.210 nan 0.000 0.421 61 N N 5.026 123.704 118.700 -0.035 0.000 2.408 61 N HA 0.162 4.902 4.740 0.000 0.000 0.257 61 N C 0.218 175.640 175.510 -0.147 0.000 1.064 61 N CA -0.222 52.793 53.050 -0.058 0.000 0.952 61 N CB 1.739 40.200 38.487 -0.043 0.000 1.093 61 N HN 0.538 nan 8.380 nan 0.000 0.490 62 V N 1.622 121.364 119.914 -0.286 0.000 3.444 62 V HA 0.444 4.564 4.120 0.000 0.000 0.308 62 V C 1.312 177.189 176.094 -0.360 0.000 1.371 62 V CA 0.488 62.559 62.300 -0.382 0.000 1.141 62 V CB -0.329 31.103 31.823 -0.651 0.000 1.037 62 V HN 0.744 nan 8.190 nan 0.000 0.433 63 G N 2.091 110.740 108.800 -0.252 0.000 2.640 63 G HA2 -0.385 3.575 3.960 0.000 0.000 0.226 63 G HA3 -0.385 3.575 3.960 0.000 0.000 0.226 63 G C 1.058 175.866 174.900 -0.153 0.000 1.222 63 G CA 0.873 45.871 45.100 -0.170 0.000 0.729 63 G HN 0.996 nan 8.290 nan 0.000 0.516 64 H N -0.080 118.867 119.070 -0.206 0.000 2.648 64 H HA 0.653 5.209 4.556 0.000 0.000 0.265 64 H C 1.017 176.227 175.328 -0.197 0.000 0.961 64 H CA 1.371 57.321 56.048 -0.162 0.000 1.185 64 H CB 0.549 30.222 29.762 -0.148 0.000 1.449 64 H HN 0.582 nan 8.280 nan 0.000 0.523 65 S N -0.280 115.054 115.700 -0.611 0.000 2.755 65 S HA 0.499 4.970 4.470 0.000 0.000 0.286 65 S C -2.055 172.436 174.600 -0.183 0.000 1.207 65 S CA -0.608 57.350 58.200 -0.403 0.000 0.892 65 S CB 0.886 63.722 63.200 -0.606 0.000 1.240 65 S HN 0.340 nan 8.310 nan 0.000 0.525 66 F N 0.545 120.386 119.950 -0.181 0.000 2.591 66 F HA 0.743 5.270 4.527 0.000 0.000 0.309 66 F C -1.057 174.730 175.800 -0.023 0.000 1.098 66 F CA -0.629 57.276 58.000 -0.159 0.000 0.937 66 F CB 0.913 39.887 39.000 -0.044 0.000 1.250 66 F HN 0.608 nan 8.300 nan 0.000 0.447 67 H N 2.040 121.005 119.070 -0.175 0.000 2.495 67 H HA 0.689 5.246 4.556 0.000 0.000 0.348 67 H C -1.172 173.975 175.328 -0.302 0.000 1.113 67 H CA -1.445 54.440 56.048 -0.273 0.000 1.195 67 H CB 2.539 32.233 29.762 -0.112 0.000 1.521 67 H HN 0.593 nan 8.280 nan 0.000 0.509 68 V N 4.161 123.796 119.914 -0.464 0.000 2.328 68 V HA 0.126 4.246 4.120 0.000 0.000 0.278 68 V C -0.145 175.730 176.094 -0.365 0.000 1.021 68 V CA -0.769 61.154 62.300 -0.627 0.000 0.838 68 V CB 0.762 31.821 31.823 -1.274 0.000 0.999 68 V HN 0.733 nan 8.190 nan 0.000 0.447 69 N N 3.446 122.008 118.700 -0.229 0.000 2.472 69 N HA 0.665 5.405 4.740 0.000 0.000 0.289 69 N C -0.995 174.385 175.510 -0.217 0.000 1.156 69 N CA -0.323 52.711 53.050 -0.026 0.000 0.940 69 N CB 1.782 40.319 38.487 0.083 0.000 1.200 69 N HN 0.386 nan 8.380 nan 0.000 0.511 70 F N 0.015 120.028 119.950 0.105 0.000 2.563 70 F HA 0.293 4.820 4.527 0.000 0.000 0.316 70 F C 0.708 176.595 175.800 0.145 0.000 1.076 70 F CA -0.854 57.218 58.000 0.119 0.000 0.921 70 F CB 1.231 40.270 39.000 0.065 0.000 1.209 70 F HN 0.227 nan 8.300 nan 0.000 0.462 71 E N 1.798 122.156 120.200 0.264 0.000 2.480 71 E HA 0.032 4.383 4.350 0.000 0.000 0.258 71 E C -0.575 176.172 176.600 0.244 0.000 0.984 71 E CA 0.459 56.989 56.400 0.216 0.000 0.930 71 E CB 0.312 30.111 29.700 0.164 0.000 0.936 71 E HN 0.477 nan 8.360 nan 0.000 0.466 72 D N 1.943 122.491 120.400 0.248 0.000 2.895 72 D HA -0.001 4.639 4.640 0.000 0.000 0.350 72 D C -0.083 176.375 176.300 0.262 0.000 1.389 72 D CA -0.356 53.804 54.000 0.266 0.000 0.812 72 D CB -0.627 40.452 40.800 0.466 0.000 1.164 72 D HN 0.436 nan 8.370 nan 0.000 0.455 73 N N -0.987 117.817 118.700 0.174 0.000 2.325 73 N HA 0.068 4.808 4.740 0.000 0.000 0.182 73 N C -0.011 175.552 175.510 0.089 0.000 1.088 73 N CA -0.086 53.051 53.050 0.145 0.000 0.879 73 N CB 0.532 39.087 38.487 0.112 0.000 0.983 73 N HN -0.030 nan 8.380 nan 0.000 0.471 74 D N -0.671 119.764 120.400 0.059 0.000 2.553 74 D HA 0.318 4.958 4.640 0.000 0.000 0.249 74 D C -0.506 175.775 176.300 -0.031 0.000 1.062 74 D CA -0.627 53.385 54.000 0.020 0.000 1.085 74 D CB 0.961 41.785 40.800 0.039 0.000 1.350 74 D HN -0.089 nan 8.370 nan 0.000 0.575 75 N N 0.187 118.866 118.700 -0.036 0.000 2.389 75 N HA 0.137 4.877 4.740 0.000 0.000 0.260 75 N C 0.983 176.487 175.510 -0.010 0.000 1.191 75 N CA -0.031 52.986 53.050 -0.055 0.000 0.885 75 N CB 0.577 39.020 38.487 -0.074 0.000 1.162 75 N HN 0.188 nan 8.380 nan 0.000 0.512 76 R N -0.043 120.468 120.500 0.018 0.000 2.127 76 R HA 0.042 4.382 4.340 0.000 0.000 0.238 76 R C -0.057 176.284 176.300 0.069 0.000 1.134 76 R CA 0.915 57.042 56.100 0.044 0.000 0.975 76 R CB 0.120 30.459 30.300 0.064 0.000 0.865 76 R HN -0.020 nan 8.270 nan 0.000 0.447 77 S N 0.690 116.435 115.700 0.076 0.000 2.669 77 S HA 0.388 4.859 4.470 0.000 0.000 0.315 77 S C -0.456 174.242 174.600 0.163 0.000 1.106 77 S CA -0.890 57.408 58.200 0.163 0.000 1.107 77 S CB 1.733 64.970 63.200 0.061 0.000 0.990 77 S HN 0.132 nan 8.310 nan 0.000 0.471 78 V N 1.245 121.277 119.914 0.195 0.000 3.001 78 V HA 0.848 4.968 4.120 0.000 0.000 0.314 78 V C -0.866 175.304 176.094 0.126 0.000 1.099 78 V CA -1.226 61.150 62.300 0.126 0.000 0.989 78 V CB 1.737 33.557 31.823 -0.004 0.000 1.040 78 V HN 0.642 nan 8.190 nan 0.000 0.434 79 L N 2.897 124.133 121.223 0.022 0.000 2.329 79 L HA 0.902 5.242 4.340 0.000 0.000 0.279 79 L C -0.313 176.476 176.870 -0.135 0.000 1.014 79 L CA 0.042 54.773 54.840 -0.182 0.000 0.814 79 L CB 1.380 43.047 42.059 -0.654 0.000 1.257 79 L HN 1.062 nan 8.230 nan 0.000 0.424 80 K N 2.907 123.255 120.400 -0.087 0.000 2.548 80 K HA 0.908 5.228 4.320 0.000 0.000 0.282 80 K C -0.212 176.420 176.600 0.053 0.000 1.006 80 K CA -0.667 55.629 56.287 0.015 0.000 0.892 80 K CB 1.102 33.607 32.500 0.008 0.000 1.499 80 K HN 1.028 nan 8.250 nan 0.000 0.433 81 G N -0.386 108.482 108.800 0.114 0.000 2.568 81 G HA2 0.181 4.141 3.960 0.000 0.000 0.222 81 G HA3 0.181 4.141 3.960 0.000 0.000 0.222 81 G C 0.546 175.462 174.900 0.027 0.000 1.321 81 G CA 0.309 45.449 45.100 0.068 0.000 0.893 81 G HN 1.786 nan 8.290 nan 0.000 0.569 82 G N -0.802 107.984 108.800 -0.023 0.000 2.561 82 G HA2 -0.030 3.930 3.960 0.000 0.000 0.289 82 G HA3 -0.030 3.930 3.960 0.000 0.000 0.289 82 G C -0.526 174.285 174.900 -0.150 0.000 1.169 82 G CA 1.591 46.603 45.100 -0.145 0.000 0.980 82 G HN 1.597 nan 8.290 nan 0.000 0.550 83 P HA 0.303 nan 4.420 nan 0.000 0.255 83 P C -0.035 177.022 177.300 -0.405 0.000 1.248 83 P CA 0.247 63.093 63.100 -0.423 0.000 0.807 83 P CB -0.038 31.357 31.700 -0.510 0.000 1.150 84 F N 1.031 120.960 119.950 -0.035 0.000 2.404 84 F HA 0.254 4.782 4.527 0.000 0.000 0.339 84 F C 1.897 177.716 175.800 0.033 0.000 1.105 84 F CA -0.603 57.408 58.000 0.018 0.000 1.087 84 F CB 0.923 39.939 39.000 0.027 0.000 1.143 84 F HN -0.191 nan 8.300 nan 0.000 0.491 85 S N -1.274 114.571 115.700 0.241 0.000 2.517 85 S HA 0.156 4.626 4.470 0.000 0.000 0.214 85 S C -0.014 174.651 174.600 0.108 0.000 0.991 85 S CA -0.158 58.120 58.200 0.131 0.000 0.906 85 S CB -0.142 63.106 63.200 0.080 0.000 0.789 85 S HN 0.493 nan 8.310 nan 0.000 0.513 86 D N 1.736 122.228 120.400 0.153 0.000 2.299 86 D HA 0.473 5.113 4.640 0.000 0.000 0.243 86 D C -0.783 175.527 176.300 0.016 0.000 0.982 86 D CA -0.262 53.747 54.000 0.016 0.000 0.924 86 D CB 1.936 42.672 40.800 -0.107 0.000 1.238 86 D HN 0.152 nan 8.370 nan 0.000 0.484 87 S N 0.498 116.138 115.700 -0.101 0.000 2.565 87 S HA 0.359 4.829 4.470 0.000 0.000 0.274 87 S C -1.171 173.265 174.600 -0.273 0.000 1.309 87 S CA -0.368 57.769 58.200 -0.105 0.000 1.043 87 S CB 0.127 63.262 63.200 -0.107 0.000 0.939 87 S HN 0.219 nan 8.310 nan 0.000 0.504 88 Y N 2.422 122.532 120.300 -0.316 0.000 2.364 88 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 88 Y C 0.496 176.255 175.900 -0.235 0.000 0.975 88 Y CA -0.790 57.113 58.100 -0.328 0.000 1.089 88 Y CB 1.259 39.443 38.460 -0.459 0.000 1.192 88 Y HN 0.614 nan 8.280 nan 0.000 0.454 89 R N 3.797 124.127 120.500 -0.284 0.000 2.234 89 R HA 0.359 4.699 4.340 0.000 0.000 0.324 89 R C -0.793 175.415 176.300 -0.152 0.000 1.054 89 R CA -0.844 55.052 56.100 -0.340 0.000 0.912 89 R CB 0.437 30.253 30.300 -0.807 0.000 1.030 89 R HN 0.764 nan 8.270 nan 0.000 0.455 90 L N 6.144 127.311 121.223 -0.093 0.000 2.525 90 L HA 0.038 4.378 4.340 0.000 0.000 0.278 90 L C -0.083 176.728 176.870 -0.099 0.000 1.218 90 L CA 0.973 55.589 54.840 -0.374 0.000 0.878 90 L CB 0.337 41.961 42.059 -0.725 0.000 1.127 90 L HN 0.838 nan 8.230 nan 0.000 0.492 91 F N 1.313 121.158 119.950 -0.176 0.000 2.912 91 F HA 0.445 4.972 4.527 0.000 0.000 0.357 91 F C 0.018 175.932 175.800 0.190 0.000 1.003 91 F CA -0.240 57.827 58.000 0.111 0.000 1.132 91 F CB -0.181 38.984 39.000 0.276 0.000 1.055 91 F HN 0.523 nan 8.300 nan 0.000 0.572 92 Q N 1.128 120.595 119.800 -0.555 0.000 2.545 92 Q HA 0.453 4.794 4.340 0.000 0.000 0.273 92 Q C -2.020 173.774 176.000 -0.343 0.000 0.975 92 Q CA -0.864 54.732 55.803 -0.345 0.000 0.876 92 Q CB 2.680 31.101 28.738 -0.529 0.000 1.472 92 Q HN 0.297 nan 8.270 nan 0.000 0.389 93 F N 1.137 120.957 119.950 -0.217 0.000 2.603 93 F HA 0.839 5.366 4.527 0.000 0.000 0.317 93 F C -0.928 174.654 175.800 -0.364 0.000 1.066 93 F CA -0.550 57.225 58.000 -0.374 0.000 0.941 93 F CB 1.660 40.482 39.000 -0.297 0.000 1.291 93 F HN 0.709 nan 8.300 nan 0.000 0.472 94 H N -0.684 118.180 119.070 -0.344 0.000 2.918 94 H HA 0.601 5.157 4.556 0.000 0.000 0.303 94 H C -2.325 172.629 175.328 -0.623 0.000 1.380 94 H CA -1.105 54.625 56.048 -0.530 0.000 1.134 94 H CB 1.749 31.336 29.762 -0.292 0.000 1.842 94 H HN 0.673 nan 8.280 nan 0.000 0.533 95 F N -0.114 119.784 119.950 -0.086 0.000 2.603 95 F HA 0.468 4.995 4.527 0.000 0.000 0.317 95 F C 0.059 175.702 175.800 -0.263 0.000 1.066 95 F CA -0.711 57.256 58.000 -0.054 0.000 0.941 95 F CB 2.025 40.965 39.000 -0.100 0.000 1.291 95 F HN 0.405 nan 8.300 nan 0.000 0.472 96 H N 0.109 119.285 119.070 0.177 0.000 2.538 96 H HA 0.373 4.929 4.556 0.000 0.000 0.353 96 H C -1.360 174.108 175.328 0.233 0.000 1.109 96 H CA -0.842 55.202 56.048 -0.006 0.000 1.192 96 H CB 2.179 31.934 29.762 -0.012 0.000 1.555 96 H HN 0.819 nan 8.280 nan 0.000 0.518 97 W N 1.417 122.816 121.300 0.166 0.000 3.039 97 W HA 0.718 5.378 4.660 0.000 0.000 0.354 97 W C -0.801 175.828 176.519 0.184 0.000 1.206 97 W CA -1.276 56.195 57.345 0.210 0.000 1.134 97 W CB 0.554 30.181 29.460 0.278 0.000 1.493 97 W HN 0.697 nan 8.180 nan 0.000 0.591 98 G N -0.384 108.708 108.800 0.487 0.000 2.816 98 G HA2 0.415 4.375 3.960 0.000 0.000 0.288 98 G HA3 0.415 4.375 3.960 0.000 0.000 0.288 98 G C -0.182 174.949 174.900 0.386 0.000 1.334 98 G CA -0.530 44.771 45.100 0.334 0.000 0.978 98 G HN 0.553 nan 8.290 nan 0.000 0.493 99 S N -0.941 114.922 115.700 0.273 0.000 2.399 99 S HA 0.011 4.482 4.470 0.000 0.000 0.231 99 S C 1.388 176.098 174.600 0.184 0.000 1.022 99 S CA 1.530 59.886 58.200 0.259 0.000 0.983 99 S CB -0.273 63.032 63.200 0.175 0.000 0.803 99 S HN 1.035 nan 8.310 nan 0.000 0.480 100 T N -0.662 113.981 114.554 0.149 0.000 2.916 100 T HA 0.403 4.753 4.350 0.000 0.000 0.292 100 T C 0.157 174.930 174.700 0.121 0.000 1.064 100 T CA -0.973 61.192 62.100 0.108 0.000 1.011 100 T CB 1.004 69.915 68.868 0.072 0.000 1.152 100 T HN -0.139 nan 8.240 nan 0.000 0.510 101 N N 0.224 118.979 118.700 0.091 0.000 2.571 101 N HA 0.006 4.746 4.740 0.000 0.000 0.189 101 N C 1.027 176.592 175.510 0.092 0.000 1.154 101 N CA 0.448 53.554 53.050 0.094 0.000 0.907 101 N CB 0.046 38.568 38.487 0.058 0.000 0.977 101 N HN 0.745 nan 8.380 nan 0.000 0.449 102 E N -0.884 119.362 120.200 0.078 0.000 2.340 102 E HA 0.033 4.384 4.350 0.000 0.000 0.198 102 E C 1.698 178.341 176.600 0.071 0.000 0.961 102 E CA 0.238 56.672 56.400 0.055 0.000 0.905 102 E CB 0.152 29.870 29.700 0.030 0.000 0.884 102 E HN 0.570 nan 8.360 nan 0.000 0.491 103 H N -0.595 118.531 119.070 0.094 0.000 4.157 103 H HA 0.457 5.013 4.556 0.000 0.000 0.270 103 H C 1.688 177.103 175.328 0.146 0.000 1.125 103 H CA 0.951 57.057 56.048 0.098 0.000 1.099 103 H CB -1.075 nan 29.762 nan 0.000 1.985 103 H HN 0.269 nan 8.280 nan 0.000 1.251 104 G N -1.443 107.469 108.800 0.187 0.000 5.259 104 G HA2 -0.164 3.797 3.960 0.000 0.000 0.288 104 G HA3 -0.164 3.797 3.960 0.000 0.000 0.288 104 G C 1.349 176.395 174.900 0.243 0.000 1.534 104 G CA 1.852 47.110 45.100 0.262 0.000 1.031 104 G HN 1.913 nan 8.290 nan 0.000 0.724 105 S N 1.224 117.065 115.700 0.235 0.000 2.600 105 S HA 0.612 5.083 4.470 0.000 0.000 0.265 105 S C 0.971 175.650 174.600 0.130 0.000 1.325 105 S CA 0.910 59.247 58.200 0.227 0.000 1.002 105 S CB 1.847 65.218 63.200 0.285 0.000 0.921 105 S HN 0.695 nan 8.310 nan 0.000 0.554 106 E N 0.407 120.658 120.200 0.086 0.000 2.083 106 E HA 0.066 4.416 4.350 0.000 0.000 0.193 106 E C -0.086 176.426 176.600 -0.146 0.000 0.950 106 E CA 0.234 56.598 56.400 -0.061 0.000 0.849 106 E CB -0.313 29.288 29.700 -0.164 0.000 0.827 106 E HN 0.779 nan 8.360 nan 0.000 0.465 107 H N 0.998 120.048 119.070 -0.033 0.000 2.852 107 H HA 0.070 4.626 4.556 0.000 0.000 0.362 107 H C 0.163 175.499 175.328 0.013 0.000 1.122 107 H CA 0.767 56.780 56.048 -0.059 0.000 1.419 107 H CB 0.610 30.328 29.762 -0.074 0.000 1.401 107 H HN 0.083 nan 8.280 nan 0.000 0.609 108 T N -1.111 113.490 114.554 0.078 0.000 2.906 108 T HA 0.650 5.000 4.350 0.000 0.000 0.295 108 T C -0.928 173.787 174.700 0.025 0.000 1.075 108 T CA -1.014 61.139 62.100 0.089 0.000 1.005 108 T CB 1.297 70.183 68.868 0.030 0.000 1.136 108 T HN 0.291 nan 8.240 nan 0.000 0.498 109 V N 2.311 122.267 119.914 0.070 0.000 2.482 109 V HA 0.391 4.511 4.120 0.000 0.000 0.295 109 V C -0.565 175.528 176.094 -0.002 0.000 1.026 109 V CA -0.642 61.638 62.300 -0.032 0.000 0.856 109 V CB 1.047 32.890 31.823 0.033 0.000 1.001 109 V HN 1.133 nan 8.190 nan 0.000 0.424 110 D N 4.323 124.679 120.400 -0.072 0.000 2.772 110 D HA -0.196 4.444 4.640 0.000 0.000 0.233 110 D C 1.343 177.628 176.300 -0.025 0.000 1.143 110 D CA 1.812 55.784 54.000 -0.046 0.000 0.700 110 D CB -1.029 39.761 40.800 -0.017 0.000 1.076 110 D HN 1.427 nan 8.370 nan 0.000 0.430 111 G N -2.164 106.617 108.800 -0.032 0.000 2.205 111 G HA2 -0.345 3.615 3.960 0.000 0.000 0.261 111 G HA3 -0.345 3.615 3.960 0.000 0.000 0.261 111 G C 0.429 175.324 174.900 -0.007 0.000 0.980 111 G CA 0.244 45.329 45.100 -0.026 0.000 0.632 111 G HN 0.619 nan 8.290 nan 0.000 0.533 112 V N 1.961 121.885 119.914 0.016 0.000 2.432 112 V HA 0.411 4.532 4.120 0.000 0.000 0.271 112 V C 0.779 176.912 176.094 0.064 0.000 1.046 112 V CA -0.144 62.157 62.300 0.001 0.000 0.945 112 V CB 1.522 33.330 31.823 -0.025 0.000 0.992 112 V HN 0.388 nan 8.190 nan 0.000 0.471 113 K N 4.435 124.848 120.400 0.021 0.000 2.201 113 K HA 0.373 4.693 4.320 0.000 0.000 0.278 113 K C -0.895 175.735 176.600 0.049 0.000 1.027 113 K CA -0.469 55.876 56.287 0.096 0.000 0.909 113 K CB 0.662 33.196 32.500 0.056 0.000 1.062 113 K HN 0.538 nan 8.250 nan 0.000 0.465 114 Y N 0.744 121.101 120.300 0.095 0.000 2.356 114 Y HA 0.029 4.580 4.550 0.000 0.000 0.341 114 Y C 1.809 177.789 175.900 0.133 0.000 1.343 114 Y CA 0.043 58.214 58.100 0.117 0.000 1.570 114 Y CB 1.012 39.558 38.460 0.143 0.000 1.558 114 Y HN 0.674 nan 8.280 nan 0.000 0.557 115 S N -0.290 115.590 115.700 0.300 0.000 2.414 115 S HA 0.311 4.781 4.470 0.000 0.000 0.227 115 S C 0.263 175.053 174.600 0.315 0.000 1.022 115 S CA 0.796 59.144 58.200 0.247 0.000 0.958 115 S CB -0.110 63.216 63.200 0.210 0.000 0.797 115 S HN 0.661 nan 8.310 nan 0.000 0.493 116 A N 0.333 123.372 122.820 0.365 0.000 2.540 116 A HA 0.740 5.060 4.320 0.000 0.000 0.291 116 A C -1.613 176.204 177.584 0.390 0.000 1.083 116 A CA -0.701 51.591 52.037 0.426 0.000 0.650 116 A CB 1.125 20.455 19.000 0.550 0.000 1.292 116 A HN 0.118 nan 8.150 nan 0.000 0.435 117 E N -0.289 120.152 120.200 0.402 0.000 2.304 117 E HA 0.511 4.861 4.350 0.000 0.000 0.277 117 E C -2.059 174.692 176.600 0.252 0.000 0.898 117 E CA -0.643 55.933 56.400 0.293 0.000 0.764 117 E CB 1.878 31.703 29.700 0.208 0.000 1.216 117 E HN 0.773 nan 8.360 nan 0.000 0.419 118 L N 4.493 125.845 121.223 0.216 0.000 2.289 118 L HA 0.421 4.762 4.340 0.000 0.000 0.285 118 L C -1.392 175.518 176.870 0.068 0.000 1.049 118 L CA -0.002 54.848 54.840 0.016 0.000 0.804 118 L CB 0.834 42.934 42.059 0.067 0.000 1.195 118 L HN 0.613 nan 8.230 nan 0.000 0.428 119 H N 3.922 122.909 119.070 -0.138 0.000 2.481 119 H HA 0.603 5.160 4.556 0.000 0.000 0.333 119 H C -1.046 174.085 175.328 -0.328 0.000 1.066 119 H CA -1.189 54.763 56.048 -0.160 0.000 1.209 119 H CB 1.811 31.452 29.762 -0.201 0.000 1.445 119 H HN 0.412 nan 8.280 nan 0.000 0.488 120 V N 2.855 122.717 119.914 -0.086 0.000 2.350 120 V HA 0.500 4.620 4.120 0.000 0.000 0.285 120 V C -0.072 175.807 176.094 -0.357 0.000 1.014 120 V CA -0.694 61.477 62.300 -0.215 0.000 0.831 120 V CB 1.088 32.857 31.823 -0.090 0.000 1.000 120 V HN 0.876 nan 8.190 nan 0.000 0.433 121 A N 4.214 126.639 122.820 -0.658 0.000 2.324 121 A HA 0.907 5.227 4.320 0.000 0.000 0.330 121 A C -0.813 176.238 177.584 -0.887 0.000 1.165 121 A CA -0.398 51.221 52.037 -0.696 0.000 0.813 121 A CB 0.627 19.173 19.000 -0.758 0.000 1.197 121 A HN 0.966 nan 8.150 nan 0.000 0.484 122 H N 0.639 119.659 119.070 -0.084 0.000 2.821 122 H HA 0.658 5.214 4.556 0.000 0.000 0.373 122 H C -0.807 174.825 175.328 0.508 0.000 1.165 122 H CA -0.591 55.561 56.048 0.173 0.000 1.154 122 H CB 1.209 30.971 29.762 0.001 0.000 1.765 122 H HN 0.880 nan 8.280 nan 0.000 0.549 123 W N 0.966 122.539 121.300 0.455 0.000 2.706 123 W HA 0.425 5.085 4.660 0.000 0.000 0.346 123 W C -0.723 175.799 176.519 0.005 0.000 1.071 123 W CA -0.901 56.576 57.345 0.220 0.000 1.206 123 W CB 1.082 30.538 29.460 -0.006 0.000 1.413 123 W HN 0.469 nan 8.180 nan 0.000 0.542 124 N N 2.222 121.007 118.700 0.142 0.000 2.434 124 N HA -0.045 4.695 4.740 0.000 0.000 0.273 124 N C 1.158 176.592 175.510 -0.127 0.000 1.210 124 N CA 0.547 53.327 53.050 -0.451 0.000 0.992 124 N CB 0.581 38.865 38.487 -0.339 0.000 1.355 124 N HN 0.475 nan 8.380 nan 0.000 0.495 125 S N 1.776 117.219 115.700 -0.429 0.000 2.527 125 S HA 0.022 4.493 4.470 0.000 0.000 0.222 125 S C 1.762 176.237 174.600 -0.208 0.000 0.985 125 S CA 0.359 58.359 58.200 -0.333 0.000 0.921 125 S CB 0.095 62.894 63.200 -0.668 0.000 0.772 125 S HN 0.440 nan 8.310 nan 0.000 0.529 126 A N 1.842 124.488 122.820 -0.292 0.000 1.898 126 A HA 0.120 4.440 4.320 0.000 0.000 0.216 126 A C 2.243 179.670 177.584 -0.263 0.000 1.181 126 A CA 1.490 53.382 52.037 -0.241 0.000 0.620 126 A CB -0.425 18.426 19.000 -0.248 0.000 0.819 126 A HN 0.476 nan 8.150 nan 0.000 0.442 127 K N -2.492 117.658 120.400 -0.417 0.000 2.276 127 K HA 0.216 4.536 4.320 0.000 0.000 0.198 127 K C -0.557 175.566 176.600 -0.795 0.000 1.052 127 K CA 0.450 56.296 56.287 -0.734 0.000 0.984 127 K CB 0.114 31.838 32.500 -1.293 0.000 0.836 127 K HN 0.515 nan 8.250 nan 0.000 0.490 128 Y N -1.529 118.802 120.300 0.051 0.000 2.633 128 Y HA 0.246 4.796 4.550 0.000 0.000 0.339 128 Y C 0.913 176.923 175.900 0.184 0.000 1.045 128 Y CA -1.215 56.925 58.100 0.067 0.000 1.098 128 Y CB 1.828 40.300 38.460 0.021 0.000 1.296 128 Y HN -0.095 nan 8.280 nan 0.000 0.494 129 S N -1.618 114.216 115.700 0.223 0.000 2.666 129 S HA 0.357 4.827 4.470 0.000 0.000 0.239 129 S C -0.163 174.415 174.600 -0.037 0.000 1.031 129 S CA 0.239 58.552 58.200 0.189 0.000 1.015 129 S CB -0.165 63.094 63.200 0.098 0.000 0.981 129 S HN 0.627 nan 8.310 nan 0.000 0.547 130 S N 0.334 115.734 115.700 -0.500 0.000 2.550 130 S HA 0.592 5.062 4.470 0.000 0.000 0.270 130 S C 0.298 173.951 174.600 -1.579 0.000 1.145 130 S CA -0.740 56.858 58.200 -1.004 0.000 0.852 130 S CB 1.240 64.157 63.200 -0.472 0.000 1.119 130 S HN 0.142 nan 8.310 nan 0.000 0.465 131 L N 2.457 122.468 121.223 -2.020 0.000 2.010 131 L HA -0.074 4.266 4.340 0.000 0.000 0.219 131 L C 2.692 179.110 176.870 -0.753 0.000 1.077 131 L CA 3.112 57.062 54.840 -1.484 0.000 0.773 131 L CB -1.470 39.855 42.059 -1.223 0.000 0.892 131 L HN 1.034 nan 8.230 nan 0.000 0.436 132 A N -0.928 121.563 122.820 -0.548 0.000 1.892 132 A HA -0.337 3.983 4.320 0.000 0.000 0.218 132 A C 2.346 179.728 177.584 -0.337 0.000 1.188 132 A CA 2.177 54.010 52.037 -0.341 0.000 0.631 132 A CB -0.906 17.947 19.000 -0.245 0.000 0.822 132 A HN 0.695 nan 8.150 nan 0.000 0.447 133 E N -0.351 119.627 120.200 -0.370 0.000 2.051 133 E HA -0.116 4.234 4.350 0.000 0.000 0.192 133 E C 2.154 178.451 176.600 -0.505 0.000 0.991 133 E CA 1.103 57.292 56.400 -0.351 0.000 0.799 133 E CB -0.290 29.266 29.700 -0.239 0.000 0.748 133 E HN 0.529 nan 8.360 nan 0.000 0.449 134 A N 1.250 123.767 122.820 -0.505 0.000 1.933 134 A HA -0.080 4.240 4.320 0.000 0.000 0.218 134 A C 2.421 179.774 177.584 -0.386 0.000 1.175 134 A CA 1.687 53.432 52.037 -0.486 0.000 0.628 134 A CB -0.799 18.154 19.000 -0.078 0.000 0.814 134 A HN 0.429 nan 8.150 nan 0.000 0.444 135 A N 0.303 122.927 122.820 -0.327 0.000 1.986 135 A HA -0.138 4.182 4.320 0.000 0.000 0.220 135 A C 2.260 179.659 177.584 -0.309 0.000 1.171 135 A CA 2.333 54.250 52.037 -0.201 0.000 0.640 135 A CB -0.754 18.182 19.000 -0.107 0.000 0.811 135 A HN 1.078 nan 8.150 nan 0.000 0.451 136 S N -1.514 113.861 115.700 -0.543 0.000 2.540 136 S HA 0.231 4.702 4.470 0.000 0.000 0.218 136 S C 0.369 174.711 174.600 -0.431 0.000 0.977 136 S CA -0.486 57.249 58.200 -0.776 0.000 0.918 136 S CB 0.201 62.904 63.200 -0.830 0.000 0.806 136 S HN 0.385 nan 8.310 nan 0.000 0.496 137 K N 1.182 121.379 120.400 -0.338 0.000 2.182 137 K HA 0.618 4.938 4.320 0.000 0.000 0.262 137 K C 1.048 177.606 176.600 -0.069 0.000 0.957 137 K CA 0.020 56.169 56.287 -0.231 0.000 0.842 137 K CB 1.574 33.822 32.500 -0.419 0.000 1.099 137 K HN 0.090 nan 8.250 nan 0.000 0.438 138 A N 2.425 125.243 122.820 -0.003 0.000 1.971 138 A HA -0.228 4.092 4.320 0.000 0.000 0.222 138 A C 1.129 178.775 177.584 0.104 0.000 1.182 138 A CA 2.419 54.487 52.037 0.052 0.000 0.649 138 A CB -0.423 18.615 19.000 0.062 0.000 0.818 138 A HN 0.831 nan 8.150 nan 0.000 0.458 139 D N -1.937 118.562 120.400 0.164 0.000 2.501 139 D HA 0.255 4.895 4.640 0.000 0.000 0.226 139 D C 1.200 177.715 176.300 0.358 0.000 1.198 139 D CA 0.592 54.748 54.000 0.260 0.000 0.830 139 D CB -0.675 40.275 40.800 0.250 0.000 1.014 139 D HN 0.237 nan 8.370 nan 0.000 0.496 140 G N 0.185 109.138 108.800 0.254 0.000 2.453 140 G HA2 0.193 4.153 3.960 0.000 0.000 0.215 140 G HA3 0.193 4.153 3.960 0.000 0.000 0.215 140 G C 0.590 175.687 174.900 0.328 0.000 1.147 140 G CA 0.199 45.443 45.100 0.241 0.000 0.802 140 G HN 0.282 nan 8.290 nan 0.000 0.535 141 L N -0.205 121.178 121.223 0.268 0.000 2.388 141 L HA 0.752 5.092 4.340 0.000 0.000 0.264 141 L C -0.727 176.138 176.870 -0.008 0.000 0.998 141 L CA -1.133 53.843 54.840 0.226 0.000 0.817 141 L CB 2.583 44.711 42.059 0.115 0.000 1.338 141 L HN -0.006 nan 8.230 nan 0.000 0.414 142 A N 2.299 125.028 122.820 -0.152 0.000 2.353 142 A HA 0.805 5.125 4.320 0.000 0.000 0.299 142 A C -1.095 176.333 177.584 -0.260 0.000 1.089 142 A CA -0.486 51.292 52.037 -0.431 0.000 0.736 142 A CB 1.560 19.871 19.000 -1.149 0.000 1.195 142 A HN 0.358 nan 8.150 nan 0.000 0.447 143 V N 4.043 123.685 119.914 -0.453 0.000 2.487 143 V HA 0.382 4.502 4.120 0.000 0.000 0.298 143 V C -0.100 175.867 176.094 -0.212 0.000 1.028 143 V CA -0.351 61.680 62.300 -0.450 0.000 0.860 143 V CB 1.508 32.710 31.823 -1.035 0.000 0.991 143 V HN 0.789 nan 8.190 nan 0.000 0.427 144 I N 3.957 124.524 120.570 -0.004 0.000 2.371 144 I HA 0.490 4.661 4.170 0.000 0.000 0.290 144 I C 0.959 177.218 176.117 0.236 0.000 1.028 144 I CA 0.269 61.628 61.300 0.098 0.000 1.345 144 I CB 1.193 39.249 38.000 0.094 0.000 1.407 144 I HN 0.755 nan 8.210 nan 0.000 0.501 145 G N 5.708 114.713 108.800 0.342 0.000 2.416 145 G HA2 0.598 4.559 3.960 0.000 0.000 0.324 145 G HA3 0.598 4.559 3.960 0.000 0.000 0.324 145 G C -0.969 174.077 174.900 0.243 0.000 1.194 145 G CA -0.305 45.046 45.100 0.418 0.000 0.922 145 G HN 0.363 nan 8.290 nan 0.000 0.467 146 V N 3.331 123.381 119.914 0.226 0.000 2.444 146 V HA 0.357 4.477 4.120 0.000 0.000 0.294 146 V C 0.115 176.300 176.094 0.151 0.000 1.022 146 V CA -0.696 61.695 62.300 0.152 0.000 0.850 146 V CB 1.355 33.260 31.823 0.135 0.000 0.992 146 V HN 0.646 nan 8.190 nan 0.000 0.426 147 L N 5.384 126.643 121.223 0.059 0.000 2.397 147 L HA 0.464 4.805 4.340 0.000 0.000 0.271 147 L C 0.073 176.983 176.870 0.066 0.000 1.148 147 L CA 0.320 55.157 54.840 -0.005 0.000 0.825 147 L CB 0.538 42.352 42.059 -0.409 0.000 1.117 147 L HN 0.520 nan 8.230 nan 0.000 0.456 148 M N 3.879 123.607 119.600 0.214 0.000 2.294 148 M HA 0.410 4.890 4.480 0.000 0.000 0.335 148 M C -0.504 176.010 176.300 0.357 0.000 1.079 148 M CA -0.327 55.137 55.300 0.273 0.000 0.982 148 M CB 1.846 34.641 32.600 0.324 0.000 1.651 148 M HN 0.378 nan 8.290 nan 0.000 0.437 149 K N 2.723 123.316 120.400 0.323 0.000 2.358 149 K HA 0.465 4.785 4.320 0.000 0.000 0.260 149 K C -1.150 175.563 176.600 0.190 0.000 0.956 149 K CA -0.612 55.874 56.287 0.333 0.000 0.834 149 K CB 1.932 34.656 32.500 0.374 0.000 1.102 149 K HN 0.604 nan 8.250 nan 0.000 0.431 150 V N 4.595 124.596 119.914 0.144 0.000 2.540 150 V HA 0.331 4.452 4.120 0.000 0.000 0.297 150 V C 0.480 176.617 176.094 0.071 0.000 1.024 150 V CA 1.747 64.102 62.300 0.092 0.000 1.105 150 V CB 0.397 32.262 31.823 0.070 0.000 0.938 150 V HN 1.077 nan 8.190 nan 0.000 0.482 151 G N 5.847 114.680 108.800 0.056 0.000 3.074 151 G HA2 0.210 4.170 3.960 0.000 0.000 0.127 151 G HA3 0.210 4.170 3.960 0.000 0.000 0.127 151 G C -0.500 174.418 174.900 0.030 0.000 1.216 151 G CA -0.494 44.632 45.100 0.044 0.000 1.390 151 G HN 0.513 nan 8.290 nan 0.000 0.676 152 E N 1.215 121.434 120.200 0.033 0.000 2.366 152 E HA 0.539 4.889 4.350 0.000 0.000 0.266 152 E C 0.714 177.325 176.600 0.018 0.000 1.051 152 E CA 0.055 56.469 56.400 0.023 0.000 0.884 152 E CB 1.328 31.044 29.700 0.028 0.000 1.006 152 E HN 0.702 nan 8.360 nan 0.000 0.417 153 A N 3.320 126.142 122.820 0.004 0.000 2.520 153 A HA -0.036 4.284 4.320 0.000 0.000 0.235 153 A C 0.492 178.084 177.584 0.014 0.000 1.065 153 A CA -0.043 51.990 52.037 -0.007 0.000 0.764 153 A CB -0.016 18.973 19.000 -0.017 0.000 1.002 153 A HN 0.480 nan 8.150 nan 0.000 0.502 154 N N 2.120 120.829 118.700 0.016 0.000 2.469 154 N HA 0.369 5.109 4.740 0.000 0.000 0.253 154 N C -2.213 173.329 175.510 0.054 0.000 0.970 154 N CA -2.250 50.829 53.050 0.048 0.000 0.940 154 N CB 1.579 40.108 38.487 0.071 0.000 1.128 154 N HN 0.168 nan 8.380 nan 0.000 0.503 155 P HA -0.015 nan 4.420 nan 0.000 0.222 155 P C 0.881 178.246 177.300 0.107 0.000 1.153 155 P CA 0.926 64.065 63.100 0.066 0.000 0.798 155 P CB 0.482 32.215 31.700 0.055 0.000 0.796 156 K N -0.178 120.300 120.400 0.130 0.000 2.147 156 K HA -0.027 4.293 4.320 0.000 0.000 0.205 156 K C 2.030 178.798 176.600 0.281 0.000 1.049 156 K CA 0.871 57.277 56.287 0.197 0.000 0.936 156 K CB -0.943 31.659 32.500 0.170 0.000 0.722 156 K HN 0.278 nan 8.250 nan 0.000 0.446 157 L N 1.445 122.797 121.223 0.215 0.000 2.275 157 L HA -0.134 4.207 4.340 0.000 0.000 0.215 157 L C 2.830 179.796 176.870 0.158 0.000 1.119 157 L CA 0.676 55.647 54.840 0.217 0.000 0.790 157 L CB -0.199 41.928 42.059 0.114 0.000 0.919 157 L HN 0.282 nan 8.230 nan 0.000 0.443 158 Q N 0.834 120.707 119.800 0.121 0.000 2.061 158 Q HA -0.312 4.028 4.340 0.000 0.000 0.204 158 Q C 2.119 178.172 176.000 0.088 0.000 0.984 158 Q CA 2.027 57.873 55.803 0.071 0.000 0.846 158 Q CB -0.034 28.739 28.738 0.058 0.000 0.902 158 Q HN 0.437 nan 8.270 nan 0.000 0.421 159 K N -0.365 120.121 120.400 0.142 0.000 2.103 159 K HA -0.135 4.186 4.320 0.000 0.000 0.207 159 K C 2.022 178.706 176.600 0.140 0.000 1.048 159 K CA 1.449 57.802 56.287 0.109 0.000 0.930 159 K CB 0.055 32.637 32.500 0.135 0.000 0.716 159 K HN 0.095 nan 8.250 nan 0.000 0.444 160 V N 1.601 121.634 119.914 0.197 0.000 2.270 160 V HA -0.252 3.868 4.120 0.000 0.000 0.245 160 V C 2.323 178.490 176.094 0.121 0.000 1.043 160 V CA 1.674 64.145 62.300 0.284 0.000 1.014 160 V CB -0.487 31.589 31.823 0.421 0.000 0.645 160 V HN 0.305 nan 8.190 nan 0.000 0.447 161 L N 0.110 121.357 121.223 0.040 0.000 2.079 161 L HA -0.218 4.122 4.340 0.000 0.000 0.210 161 L C 2.334 179.156 176.870 -0.080 0.000 1.081 161 L CA 1.601 56.389 54.840 -0.087 0.000 0.752 161 L CB -0.855 41.129 42.059 -0.125 0.000 0.896 161 L HN 0.342 nan 8.230 nan 0.000 0.433 162 D N 0.203 120.592 120.400 -0.018 0.000 2.219 162 D HA -0.121 4.519 4.640 0.000 0.000 0.205 162 D C 2.177 178.470 176.300 -0.011 0.000 0.970 162 D CA 1.348 55.336 54.000 -0.019 0.000 0.851 162 D CB 0.019 40.818 40.800 -0.003 0.000 0.943 162 D HN 0.335 nan 8.370 nan 0.000 0.488 163 A N 0.402 123.245 122.820 0.038 0.000 2.067 163 A HA -0.003 4.317 4.320 0.000 0.000 0.217 163 A C 2.223 179.778 177.584 -0.049 0.000 1.156 163 A CA 0.222 52.297 52.037 0.062 0.000 0.683 163 A CB -0.515 18.662 19.000 0.295 0.000 0.808 163 A HN 0.188 nan 8.150 nan 0.000 0.455 164 L N -0.132 121.001 121.223 -0.150 0.000 2.129 164 L HA -0.307 4.033 4.340 0.000 0.000 0.212 164 L C 2.824 179.605 176.870 -0.148 0.000 1.087 164 L CA 1.775 56.470 54.840 -0.241 0.000 0.757 164 L CB -0.595 41.266 42.059 -0.329 0.000 0.896 164 L HN 0.639 nan 8.230 nan 0.000 0.434 165 Q N 0.118 119.859 119.800 -0.099 0.000 2.226 165 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 165 Q C 1.917 177.885 176.000 -0.053 0.000 0.975 165 Q CA 1.607 57.367 55.803 -0.071 0.000 0.866 165 Q CB -0.688 28.017 28.738 -0.056 0.000 0.915 165 Q HN 0.355 nan 8.270 nan 0.000 0.440 166 A N 0.867 123.661 122.820 -0.043 0.000 2.238 166 A HA 0.282 4.603 4.320 0.000 0.000 0.208 166 A C 1.182 178.747 177.584 -0.031 0.000 1.177 166 A CA 0.436 52.457 52.037 -0.027 0.000 0.804 166 A CB -0.361 18.634 19.000 -0.008 0.000 0.823 166 A HN 0.581 nan 8.150 nan 0.000 0.482 167 I N -4.766 115.773 120.570 -0.053 0.000 2.979 167 I HA 0.480 4.650 4.170 0.000 0.000 0.337 167 I C 0.803 176.883 176.117 -0.062 0.000 1.453 167 I CA -0.462 60.807 61.300 -0.052 0.000 0.891 167 I CB 0.717 38.688 38.000 -0.049 0.000 1.887 167 I HN -0.135 nan 8.210 nan 0.000 0.546 168 K N 1.845 122.213 120.400 -0.054 0.000 2.097 168 K HA 0.027 4.347 4.320 0.000 0.000 0.206 168 K C 0.819 177.396 176.600 -0.040 0.000 1.049 168 K CA 2.145 58.401 56.287 -0.053 0.000 0.933 168 K CB -0.202 32.270 32.500 -0.045 0.000 0.717 168 K HN 0.722 nan 8.250 nan 0.000 0.442 169 T N -2.100 112.433 114.554 -0.035 0.000 2.940 169 T HA 0.314 4.664 4.350 0.000 0.000 0.288 169 T C -0.605 174.072 174.700 -0.038 0.000 1.045 169 T CA -1.103 60.978 62.100 -0.032 0.000 1.018 169 T CB 1.415 70.266 68.868 -0.027 0.000 1.151 169 T HN 0.104 nan 8.240 nan 0.000 0.529 170 K N 0.206 120.580 120.400 -0.043 0.000 2.453 170 K HA 0.338 4.658 4.320 0.000 0.000 0.280 170 K C 1.324 177.893 176.600 -0.051 0.000 1.045 170 K CA 1.092 57.344 56.287 -0.058 0.000 1.059 170 K CB -0.757 31.705 32.500 -0.064 0.000 0.901 170 K HN 1.105 nan 8.250 nan 0.000 0.475 171 G N 3.364 112.130 108.800 -0.057 0.000 2.232 171 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 171 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 171 G C -0.267 174.614 174.900 -0.032 0.000 0.996 171 G CA -0.143 44.932 45.100 -0.043 0.000 0.626 171 G HN 0.607 nan 8.290 nan 0.000 0.509 172 K N 1.327 121.708 120.400 -0.032 0.000 2.401 172 K HA 0.391 4.712 4.320 0.000 0.000 0.278 172 K C 0.740 177.329 176.600 -0.019 0.000 1.018 172 K CA 0.347 56.620 56.287 -0.023 0.000 0.981 172 K CB 0.380 32.864 32.500 -0.025 0.000 0.933 172 K HN 0.695 nan 8.250 nan 0.000 0.477 173 R N 0.147 120.642 120.500 -0.009 0.000 2.744 173 R HA 0.780 5.120 4.340 0.000 0.000 0.279 173 R C -1.463 174.842 176.300 0.010 0.000 0.977 173 R CA -1.103 54.998 56.100 0.001 0.000 0.906 173 R CB 1.834 32.137 30.300 0.005 0.000 1.197 173 R HN 0.510 nan 8.270 nan 0.000 0.463 174 A N 2.401 125.235 122.820 0.023 0.000 2.515 174 A HA 0.676 4.996 4.320 0.000 0.000 0.298 174 A C -2.788 174.835 177.584 0.065 0.000 1.059 174 A CA -2.047 50.013 52.037 0.038 0.000 0.698 174 A CB 1.755 20.780 19.000 0.042 0.000 1.289 174 A HN 0.550 nan 8.150 nan 0.000 0.404 175 P HA 0.330 nan 4.420 nan 0.000 0.267 175 P C -1.037 176.346 177.300 0.138 0.000 1.200 175 P CA 0.560 63.702 63.100 0.071 0.000 0.772 175 P CB 0.101 31.822 31.700 0.036 0.000 0.855 176 F N 2.211 122.131 119.950 -0.049 0.000 2.915 176 F HA 0.366 4.893 4.527 0.000 0.000 0.350 176 F C -0.692 175.078 175.800 -0.051 0.000 1.248 176 F CA 0.013 57.979 58.000 -0.056 0.000 1.084 176 F CB 0.928 39.871 39.000 -0.095 0.000 1.391 176 F HN 0.304 nan 8.300 nan 0.000 0.548 177 T N 1.136 115.595 114.554 -0.158 0.000 2.907 177 T HA 0.364 4.715 4.350 0.000 0.000 0.290 177 T C 0.032 174.714 174.700 -0.031 0.000 1.066 177 T CA -1.010 61.067 62.100 -0.038 0.000 1.012 177 T CB 1.717 70.579 68.868 -0.011 0.000 1.184 177 T HN 0.748 nan 8.240 nan 0.000 0.522 178 N N 0.164 118.911 118.700 0.078 0.000 2.671 178 N HA -0.190 4.550 4.740 0.000 0.000 0.261 178 N C -1.486 174.156 175.510 0.220 0.000 1.053 178 N CA 0.079 53.197 53.050 0.113 0.000 0.732 178 N CB -0.814 37.704 38.487 0.053 0.000 0.887 178 N HN 0.642 nan 8.380 nan 0.000 0.546 179 F N 1.557 121.594 119.950 0.144 0.000 2.588 179 F HA 0.285 4.812 4.527 0.000 0.000 0.318 179 F C -1.155 174.873 175.800 0.380 0.000 1.155 179 F CA -1.031 57.118 58.000 0.248 0.000 0.967 179 F CB 1.275 40.483 39.000 0.347 0.000 1.236 179 F HN 0.030 nan 8.300 nan 0.000 0.455 180 D N 8.223 128.448 120.400 -0.292 0.000 2.412 180 D HA 0.375 5.015 4.640 0.000 0.000 0.224 180 D C -1.980 174.084 176.300 -0.393 0.000 1.093 180 D CA -2.585 51.331 54.000 -0.138 0.000 0.850 180 D CB 1.926 42.685 40.800 -0.068 0.000 1.046 180 D HN 0.253 nan 8.370 nan 0.000 0.507 181 P HA -0.085 nan 4.420 nan 0.000 0.234 181 P C 0.981 178.258 177.300 -0.039 0.000 1.167 181 P CA 0.435 63.453 63.100 -0.136 0.000 0.763 181 P CB 0.083 31.692 31.700 -0.152 0.000 0.835 182 S N -0.570 115.202 115.700 0.120 0.000 2.453 182 S HA -0.104 4.366 4.470 0.000 0.000 0.231 182 S C 1.847 176.417 174.600 -0.051 0.000 1.005 182 S CA 1.436 59.652 58.200 0.027 0.000 0.949 182 S CB -1.925 61.161 63.200 -0.191 0.000 0.774 182 S HN 0.306 nan 8.310 nan 0.000 0.510 183 T N 0.751 115.248 114.554 -0.096 0.000 2.977 183 T HA 0.095 4.445 4.350 0.000 0.000 0.271 183 T C 1.459 176.154 174.700 -0.008 0.000 1.105 183 T CA 0.842 62.898 62.100 -0.074 0.000 1.116 183 T CB -0.767 68.024 68.868 -0.128 0.000 0.878 183 T HN 0.466 nan 8.240 nan 0.000 0.509 184 L N -0.134 121.088 121.223 -0.001 0.000 2.558 184 L HA 0.386 4.726 4.340 0.000 0.000 0.225 184 L C 0.928 177.832 176.870 0.057 0.000 1.128 184 L CA -0.082 54.796 54.840 0.064 0.000 0.868 184 L CB -0.296 41.790 42.059 0.045 0.000 1.006 184 L HN 0.245 nan 8.230 nan 0.000 0.454 185 L N 1.194 122.432 121.223 0.025 0.000 2.418 185 L HA 0.286 4.626 4.340 0.000 0.000 0.265 185 L C -1.742 175.145 176.870 0.029 0.000 1.143 185 L CA -1.931 52.926 54.840 0.027 0.000 0.809 185 L CB 0.427 42.489 42.059 0.005 0.000 1.124 185 L HN -0.136 nan 8.230 nan 0.000 0.456 186 P HA 0.067 nan 4.420 nan 0.000 0.269 186 P C 0.207 177.512 177.300 0.009 0.000 1.215 186 P CA -0.224 62.892 63.100 0.026 0.000 0.780 186 P CB 0.780 32.495 31.700 0.024 0.000 0.898 187 S N 0.422 116.127 115.700 0.007 0.000 2.359 187 S HA -0.123 4.347 4.470 0.000 0.000 0.223 187 S C 1.225 175.819 174.600 -0.010 0.000 1.039 187 S CA 1.295 59.493 58.200 -0.004 0.000 1.042 187 S CB -0.577 62.622 63.200 -0.002 0.000 0.915 187 S HN 0.695 nan 8.310 nan 0.000 0.439 188 S N 0.487 116.182 115.700 -0.009 0.000 2.545 188 S HA 0.378 4.848 4.470 0.000 0.000 0.275 188 S C 0.199 174.795 174.600 -0.008 0.000 1.299 188 S CA -0.560 57.631 58.200 -0.015 0.000 1.048 188 S CB 0.255 63.440 63.200 -0.025 0.000 0.938 188 S HN 0.335 nan 8.310 nan 0.000 0.496 189 L N 3.644 124.870 121.223 0.006 0.000 2.848 189 L HA 0.283 4.623 4.340 0.000 0.000 0.240 189 L C -0.042 176.898 176.870 0.117 0.000 1.232 189 L CA -0.360 54.508 54.840 0.046 0.000 1.031 189 L CB -0.133 41.945 42.059 0.032 0.000 1.338 189 L HN 0.550 nan 8.230 nan 0.000 0.509 190 D N 1.912 122.316 120.400 0.006 0.000 2.488 190 D HA 0.198 4.839 4.640 0.000 0.000 0.238 190 D C -0.270 175.955 176.300 -0.124 0.000 1.138 190 D CA 0.849 54.784 54.000 -0.109 0.000 0.873 190 D CB 0.767 41.448 40.800 -0.198 0.000 1.183 190 D HN 0.070 nan 8.370 nan 0.000 0.458 191 F N -0.697 119.066 119.950 -0.310 0.000 2.645 191 F HA 0.594 5.121 4.527 0.000 0.000 0.310 191 F C -1.398 174.192 175.800 -0.350 0.000 1.102 191 F CA -1.382 56.437 58.000 -0.302 0.000 0.952 191 F CB 1.070 40.007 39.000 -0.105 0.000 1.326 191 F HN 0.127 nan 8.300 nan 0.000 0.456 192 W N 0.951 122.400 121.300 0.248 0.000 2.516 192 W HA 0.637 5.298 4.660 0.000 0.000 0.343 192 W C -0.515 176.243 176.519 0.398 0.000 1.094 192 W CA -0.788 56.687 57.345 0.216 0.000 1.250 192 W CB 2.054 31.598 29.460 0.140 0.000 1.308 192 W HN 0.731 nan 8.180 nan 0.000 0.588 193 T N 1.976 116.869 114.554 0.564 0.000 2.909 193 T HA 0.665 5.015 4.350 0.000 0.000 0.299 193 T C -1.689 173.238 174.700 0.378 0.000 1.073 193 T CA -0.252 62.083 62.100 0.392 0.000 0.999 193 T CB 1.355 70.369 68.868 0.243 0.000 1.098 193 T HN 0.319 nan 8.240 nan 0.000 0.477 194 Y N 1.952 122.371 120.300 0.199 0.000 2.624 194 Y HA 0.753 5.303 4.550 0.000 0.000 0.334 194 Y C -3.224 172.802 175.900 0.211 0.000 1.155 194 Y CA -2.546 55.654 58.100 0.166 0.000 1.046 194 Y CB 0.797 39.339 38.460 0.138 0.000 1.316 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.466 nan 4.420 nan 0.000 0.282 195 P C -0.430 176.997 177.300 0.213 0.000 1.262 195 P CA 0.486 63.650 63.100 0.106 0.000 0.773 195 P CB 1.722 33.506 31.700 0.140 0.000 0.879 196 G N 1.945 110.845 108.800 0.167 0.000 2.976 196 G HA2 0.649 4.609 3.960 0.000 0.000 0.276 196 G HA3 0.649 4.609 3.960 0.000 0.000 0.276 196 G C -1.010 174.071 174.900 0.303 0.000 1.207 196 G CA -0.471 44.850 45.100 0.370 0.000 0.803 196 G HN 0.621 nan 8.290 nan 0.000 0.572 197 S N -1.344 114.607 115.700 0.418 0.000 2.704 197 S HA 0.730 5.200 4.470 0.000 0.000 0.296 197 S C -0.238 174.535 174.600 0.289 0.000 1.138 197 S CA -0.774 57.577 58.200 0.252 0.000 0.875 197 S CB 1.153 64.456 63.200 0.172 0.000 1.151 197 S HN 0.633 nan 8.310 nan 0.000 0.500 198 L N 1.348 122.630 121.223 0.098 0.000 2.499 198 L HA 0.206 4.547 4.340 0.000 0.000 0.281 198 L C 1.739 178.622 176.870 0.021 0.000 1.234 198 L CA 0.108 54.956 54.840 0.012 0.000 0.839 198 L CB 0.227 42.167 42.059 -0.198 0.000 1.104 198 L HN 1.085 nan 8.230 nan 0.000 0.500 199 T N -3.064 111.511 114.554 0.034 0.000 3.122 199 T HA 0.161 4.511 4.350 0.000 0.000 0.250 199 T C 0.004 174.739 174.700 0.058 0.000 1.067 199 T CA -0.203 61.952 62.100 0.091 0.000 0.966 199 T CB -0.436 68.522 68.868 0.149 0.000 1.002 199 T HN 0.799 nan 8.240 nan 0.000 0.542 200 H N -2.474 116.450 119.070 -0.243 0.000 2.980 200 H HA 0.711 5.268 4.556 0.000 0.000 0.367 200 H C -3.509 171.019 175.328 -1.334 0.000 1.206 200 H CA -2.840 52.619 56.048 -0.980 0.000 1.126 200 H CB 0.017 29.267 29.762 -0.854 0.000 1.838 200 H HN -0.226 nan 8.280 nan 0.000 0.552 201 P HA -0.046 nan 4.420 nan 0.000 0.264 201 P C -1.838 174.749 177.300 -1.188 0.000 1.179 201 P CA -0.616 61.284 63.100 -2.001 0.000 0.763 201 P CB 0.392 30.131 31.700 -3.268 0.000 0.806 202 P HA 0.098 nan 4.420 nan 0.000 0.253 202 P C 0.160 176.993 177.300 -0.779 0.000 1.260 202 P CA 0.192 62.744 63.100 -0.913 0.000 0.800 202 P CB 0.030 31.183 31.700 -0.911 0.000 1.162 203 L N -3.056 117.756 121.223 -0.686 0.000 3.865 203 L HA -0.229 4.111 4.340 0.000 0.000 0.408 203 L C -0.295 176.485 176.870 -0.149 0.000 1.209 203 L CA -0.036 54.580 54.840 -0.373 0.000 0.940 203 L CB -2.746 39.136 42.059 -0.294 0.000 1.971 203 L HN 0.032 nan 8.230 nan 0.000 0.899 204 Y N 0.791 121.029 120.300 -0.103 0.000 2.712 204 Y HA 0.017 4.567 4.550 0.000 0.000 0.333 204 Y C 1.577 177.464 175.900 -0.022 0.000 1.225 204 Y CA -0.236 57.830 58.100 -0.057 0.000 1.499 204 Y CB 0.155 38.573 38.460 -0.071 0.000 1.288 204 Y HN 0.160 nan 8.280 nan 0.000 0.575 205 E N 1.298 121.607 120.200 0.182 0.000 2.346 205 E HA 0.070 4.420 4.350 0.000 0.000 0.317 205 E C 0.244 176.895 176.600 0.085 0.000 1.404 205 E CA 0.099 56.574 56.400 0.125 0.000 1.534 205 E CB -0.170 29.598 29.700 0.113 0.000 1.309 205 E HN 0.591 nan 8.360 nan 0.000 0.499 206 S N -1.189 114.554 115.700 0.072 0.000 2.730 206 S HA 0.168 4.638 4.470 0.000 0.000 0.244 206 S C 0.292 174.896 174.600 0.006 0.000 1.022 206 S CA -0.498 57.719 58.200 0.029 0.000 1.014 206 S CB 0.588 63.788 63.200 0.000 0.000 0.963 206 S HN 0.025 nan 8.310 nan 0.000 0.540 207 V N 2.447 122.331 119.914 -0.050 0.000 2.417 207 V HA 0.460 4.581 4.120 0.000 0.000 0.291 207 V C -0.234 175.705 176.094 -0.258 0.000 1.024 207 V CA -0.373 61.779 62.300 -0.246 0.000 0.861 207 V CB 1.527 33.022 31.823 -0.546 0.000 0.985 207 V HN 0.349 nan 8.190 nan 0.000 0.436 208 T N 4.846 119.266 114.554 -0.223 0.000 2.738 208 T HA 0.296 4.646 4.350 0.000 0.000 0.298 208 T C -0.467 174.062 174.700 -0.285 0.000 0.962 208 T CA -0.069 61.940 62.100 -0.152 0.000 0.972 208 T CB 0.102 69.009 68.868 0.065 0.000 0.928 208 T HN 0.555 nan 8.240 nan 0.000 0.474 209 W N 3.816 124.917 121.300 -0.333 0.000 2.272 209 W HA 0.449 5.109 4.660 0.000 0.000 0.318 209 W C -0.017 176.383 176.519 -0.199 0.000 1.255 209 W CA -0.911 56.236 57.345 -0.331 0.000 1.200 209 W CB 0.591 29.690 29.460 -0.600 0.000 1.170 209 W HN 0.334 nan 8.180 nan 0.000 0.549 210 I N 6.532 127.174 120.570 0.121 0.000 2.405 210 I HA 0.193 4.364 4.170 0.000 0.000 0.280 210 I C -0.552 175.678 176.117 0.187 0.000 1.027 210 I CA -1.041 60.291 61.300 0.052 0.000 1.161 210 I CB 0.198 38.072 38.000 -0.210 0.000 1.300 210 I HN 0.186 nan 8.210 nan 0.000 0.463 211 I N 5.028 125.769 120.570 0.285 0.000 2.304 211 I HA 0.229 4.399 4.170 0.000 0.000 0.291 211 I C 0.514 176.798 176.117 0.279 0.000 1.018 211 I CA -0.376 61.088 61.300 0.273 0.000 1.260 211 I CB 1.147 39.316 38.000 0.282 0.000 1.390 211 I HN 0.429 nan 8.210 nan 0.000 0.475 212 C N 6.691 126.090 119.300 0.165 0.000 2.637 212 C HA 0.088 4.548 4.460 0.000 0.000 0.418 212 C C 2.034 176.991 174.990 -0.054 0.000 1.319 212 C CA -0.528 58.520 59.018 0.051 0.000 1.949 212 C CB -0.031 27.737 27.740 0.046 0.000 2.639 212 C HN 0.778 nan 8.230 nan 0.000 0.594 213 K N 1.140 121.333 120.400 -0.346 0.000 2.148 213 K HA -0.099 4.222 4.320 0.000 0.000 0.204 213 K C 0.878 177.403 176.600 -0.127 0.000 1.050 213 K CA 0.970 56.947 56.287 -0.516 0.000 0.942 213 K CB 0.159 32.228 32.500 -0.719 0.000 0.724 213 K HN 0.725 nan 8.250 nan 0.000 0.446 214 E N 2.008 122.159 120.200 -0.081 0.000 2.227 214 E HA 0.057 4.407 4.350 0.000 0.000 0.282 214 E C -0.608 175.991 176.600 -0.001 0.000 1.015 214 E CA -0.494 55.895 56.400 -0.018 0.000 0.823 214 E CB 0.997 30.690 29.700 -0.011 0.000 1.081 214 E HN 0.110 nan 8.360 nan 0.000 0.396 215 S N 4.354 120.055 115.700 0.003 0.000 2.669 215 S HA 0.510 4.980 4.470 0.000 0.000 0.270 215 S C 0.439 175.077 174.600 0.063 0.000 1.225 215 S CA -0.828 57.373 58.200 0.002 0.000 0.991 215 S CB 0.632 63.814 63.200 -0.030 0.000 0.987 215 S HN 0.534 nan 8.310 nan 0.000 0.552 216 I N -1.117 119.510 120.570 0.095 0.000 2.910 216 I HA 0.711 4.881 4.170 0.000 0.000 0.310 216 I C 0.006 176.208 176.117 0.140 0.000 1.043 216 I CA -1.112 60.257 61.300 0.116 0.000 1.053 216 I CB 2.064 40.143 38.000 0.131 0.000 1.242 216 I HN 0.781 nan 8.210 nan 0.000 0.452 217 S N 2.464 118.238 115.700 0.122 0.000 2.652 217 S HA 0.742 5.212 4.470 0.000 0.000 0.270 217 S C -0.511 174.156 174.600 0.112 0.000 1.243 217 S CA -0.558 57.711 58.200 0.116 0.000 0.999 217 S CB 1.890 65.141 63.200 0.085 0.000 0.973 217 S HN 0.824 nan 8.310 nan 0.000 0.544 218 V N 1.437 121.406 119.914 0.091 0.000 2.891 218 V HA 0.619 4.739 4.120 0.000 0.000 0.304 218 V C -0.258 175.842 176.094 0.010 0.000 1.171 218 V CA -0.188 62.139 62.300 0.046 0.000 0.943 218 V CB 2.186 34.053 31.823 0.073 0.000 1.037 218 V HN 1.394 nan 8.190 nan 0.000 0.427 219 S N 3.905 119.581 115.700 -0.040 0.000 2.632 219 S HA 0.315 4.786 4.470 0.000 0.000 0.271 219 S C 1.337 175.895 174.600 -0.069 0.000 1.260 219 S CA 0.528 58.702 58.200 -0.044 0.000 1.010 219 S CB 1.559 64.729 63.200 -0.050 0.000 0.965 219 S HN 1.038 nan 8.310 nan 0.000 0.534 220 S N 0.948 116.622 115.700 -0.044 0.000 2.374 220 S HA -0.170 4.300 4.470 0.000 0.000 0.227 220 S C 1.588 176.134 174.600 -0.091 0.000 1.037 220 S CA 2.016 60.188 58.200 -0.047 0.000 1.024 220 S CB -0.752 62.433 63.200 -0.025 0.000 0.861 220 S HN 0.834 nan 8.310 nan 0.000 0.456 221 E N 0.847 120.987 120.200 -0.100 0.000 2.152 221 E HA -0.031 4.320 4.350 0.000 0.000 0.192 221 E C 2.311 178.791 176.600 -0.200 0.000 0.983 221 E CA 0.784 57.111 56.400 -0.123 0.000 0.818 221 E CB -0.174 29.470 29.700 -0.094 0.000 0.758 221 E HN 0.607 nan 8.360 nan 0.000 0.467 222 Q N 0.013 119.668 119.800 -0.242 0.000 2.079 222 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 222 Q C 2.137 177.734 176.000 -0.670 0.000 0.974 222 Q CA 0.953 56.516 55.803 -0.401 0.000 0.840 222 Q CB -0.137 28.388 28.738 -0.356 0.000 0.898 222 Q HN 0.301 nan 8.270 nan 0.000 0.430 223 L N 0.223 121.140 121.223 -0.511 0.000 2.141 223 L HA -0.136 4.204 4.340 0.000 0.000 0.209 223 L C 2.450 179.095 176.870 -0.375 0.000 1.094 223 L CA 0.781 55.328 54.840 -0.489 0.000 0.763 223 L CB -0.536 41.447 42.059 -0.127 0.000 0.908 223 L HN 0.196 nan 8.230 nan 0.000 0.437 224 A N -0.525 122.134 122.820 -0.268 0.000 1.969 224 A HA -0.199 4.121 4.320 0.000 0.000 0.218 224 A C 2.254 179.699 177.584 -0.231 0.000 1.169 224 A CA 1.165 53.088 52.037 -0.189 0.000 0.635 224 A CB -0.309 18.617 19.000 -0.123 0.000 0.810 224 A HN 0.453 nan 8.150 nan 0.000 0.445 225 Q N -1.214 118.397 119.800 -0.316 0.000 2.050 225 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 225 Q C 1.814 177.637 176.000 -0.296 0.000 0.980 225 Q CA 1.427 57.050 55.803 -0.300 0.000 0.840 225 Q CB -0.363 28.178 28.738 -0.329 0.000 0.898 225 Q HN 0.650 nan 8.270 nan 0.000 0.424 226 F N 1.063 120.679 119.950 -0.555 0.000 2.063 226 F HA -0.241 4.286 4.527 0.000 0.000 0.298 226 F C 2.215 177.561 175.800 -0.757 0.000 1.109 226 F CA 1.442 58.867 58.000 -0.959 0.000 1.212 226 F CB -0.711 37.231 39.000 -1.762 0.000 0.973 226 F HN 0.057 nan 8.300 nan 0.000 0.480 227 R N -0.569 119.730 120.500 -0.335 0.000 2.316 227 R HA 0.006 4.347 4.340 0.000 0.000 0.202 227 R C 1.914 178.207 176.300 -0.012 0.000 1.029 227 R CA 0.756 56.823 56.100 -0.056 0.000 1.018 227 R CB -0.415 29.890 30.300 0.008 0.000 0.888 227 R HN 0.134 nan 8.270 nan 0.000 0.471 228 S N 0.626 116.282 115.700 -0.074 0.000 2.527 228 S HA 0.123 4.593 4.470 0.000 0.000 0.222 228 S C 0.768 175.346 174.600 -0.037 0.000 0.985 228 S CA 0.050 58.217 58.200 -0.054 0.000 0.921 228 S CB 0.144 63.291 63.200 -0.087 0.000 0.772 228 S HN 0.165 nan 8.310 nan 0.000 0.529 229 L N 1.943 123.152 121.223 -0.023 0.000 2.467 229 L HA 0.254 4.594 4.340 0.000 0.000 0.270 229 L C -0.339 176.554 176.870 0.038 0.000 1.205 229 L CA 0.022 54.864 54.840 0.004 0.000 0.828 229 L CB 0.440 42.529 42.059 0.049 0.000 1.101 229 L HN 0.128 nan 8.230 nan 0.000 0.479 230 L N 1.497 122.729 121.223 0.014 0.000 2.341 230 L HA 0.293 4.633 4.340 0.000 0.000 0.278 230 L C 0.856 177.726 176.870 -0.001 0.000 1.005 230 L CA -0.355 54.490 54.840 0.008 0.000 0.818 230 L CB 1.901 43.955 42.059 -0.008 0.000 1.259 230 L HN 0.726 nan 8.230 nan 0.000 0.418 231 S N -0.037 115.662 115.700 -0.003 0.000 2.528 231 S HA -0.008 4.462 4.470 0.000 0.000 0.219 231 S C 0.648 175.227 174.600 -0.036 0.000 0.985 231 S CA -0.464 57.720 58.200 -0.026 0.000 0.914 231 S CB -0.419 62.767 63.200 -0.024 0.000 0.776 231 S HN 0.786 nan 8.310 nan 0.000 0.526 232 N N 2.343 121.028 118.700 -0.025 0.000 2.424 232 N HA 0.256 4.997 4.740 0.000 0.000 0.257 232 N C 0.249 175.742 175.510 -0.029 0.000 1.250 232 N CA -0.290 52.745 53.050 -0.026 0.000 0.946 232 N CB 1.056 39.533 38.487 -0.017 0.000 1.175 232 N HN 0.197 nan 8.380 nan 0.000 0.477 233 V N -2.530 117.368 119.914 -0.028 0.000 2.953 233 V HA 0.255 4.375 4.120 0.000 0.000 0.304 233 V C 0.620 176.701 176.094 -0.021 0.000 1.073 233 V CA -1.040 61.244 62.300 -0.026 0.000 1.064 233 V CB 0.383 32.191 31.823 -0.025 0.000 1.047 233 V HN 0.883 nan 8.190 nan 0.000 0.478 234 E N 2.024 122.212 120.200 -0.020 0.000 2.608 234 E HA 0.316 4.666 4.350 0.000 0.000 0.259 234 E C 1.246 177.837 176.600 -0.015 0.000 0.951 234 E CA 1.152 57.541 56.400 -0.018 0.000 0.945 234 E CB -0.103 29.587 29.700 -0.017 0.000 0.916 234 E HN 1.585 nan 8.360 nan 0.000 0.477 235 G N 3.945 112.737 108.800 -0.013 0.000 2.317 235 G HA2 -0.240 3.720 3.960 0.000 0.000 0.227 235 G HA3 -0.240 3.720 3.960 0.000 0.000 0.227 235 G C -0.053 174.841 174.900 -0.010 0.000 1.042 235 G CA 0.124 45.217 45.100 -0.011 0.000 0.623 235 G HN 0.653 nan 8.290 nan 0.000 0.509 236 D N 1.087 121.480 120.400 -0.011 0.000 2.360 236 D HA 0.334 4.974 4.640 0.000 0.000 0.242 236 D C 0.706 177.000 176.300 -0.008 0.000 1.184 236 D CA -0.475 53.520 54.000 -0.010 0.000 0.930 236 D CB 0.204 40.997 40.800 -0.011 0.000 1.161 236 D HN 0.179 nan 8.370 nan 0.000 0.447 237 N N 0.162 118.858 118.700 -0.006 0.000 2.411 237 N HA 0.068 4.808 4.740 0.000 0.000 0.261 237 N C -0.659 174.848 175.510 -0.004 0.000 1.248 237 N CA -0.054 52.994 53.050 -0.004 0.000 0.885 237 N CB 0.497 38.983 38.487 -0.002 0.000 1.062 237 N HN 0.368 nan 8.380 nan 0.000 0.471 238 A N 3.240 126.057 122.820 -0.004 0.000 2.548 238 A HA 0.146 4.467 4.320 0.000 0.000 0.247 238 A C 0.017 177.602 177.584 0.001 0.000 1.067 238 A CA 0.040 52.075 52.037 -0.003 0.000 0.757 238 A CB 0.140 19.137 19.000 -0.004 0.000 0.996 238 A HN 0.418 nan 8.150 nan 0.000 0.504 239 V N 6.607 126.522 119.914 0.002 0.000 2.357 239 V HA 0.260 4.380 4.120 0.000 0.000 0.281 239 V C -2.398 173.705 176.094 0.014 0.000 1.015 239 V CA -1.449 60.855 62.300 0.007 0.000 0.827 239 V CB 1.349 33.173 31.823 0.002 0.000 1.018 239 V HN 0.759 nan 8.190 nan 0.000 0.432 240 P HA 0.180 nan 4.420 nan 0.000 0.269 240 P C 0.035 177.372 177.300 0.063 0.000 1.209 240 P CA 0.021 63.147 63.100 0.044 0.000 0.776 240 P CB 0.468 32.196 31.700 0.047 0.000 0.876 241 M N 2.818 122.492 119.600 0.124 0.000 3.011 241 M HA 0.060 4.540 4.480 0.000 0.000 0.292 241 M C 1.273 177.772 176.300 0.333 0.000 1.440 241 M CA 0.261 55.678 55.300 0.196 0.000 1.552 241 M CB -0.017 32.805 32.600 0.369 0.000 1.187 241 M HN 0.406 nan 8.290 nan 0.000 0.520 242 Q N 1.407 121.280 119.800 0.122 0.000 2.119 242 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 242 Q C -0.329 175.872 176.000 0.336 0.000 0.972 242 Q CA 1.581 57.504 55.803 0.200 0.000 0.847 242 Q CB 0.296 29.093 28.738 0.100 0.000 0.903 242 Q HN 0.778 nan 8.270 nan 0.000 0.433 243 H N -3.374 115.761 119.070 0.108 0.000 3.068 243 H HA 0.477 5.034 4.556 0.000 0.000 0.342 243 H C -1.281 173.691 175.328 -0.592 0.000 1.284 243 H CA -0.918 55.019 56.048 -0.184 0.000 1.181 243 H CB 0.336 30.083 29.762 -0.024 0.000 1.898 243 H HN 0.046 nan 8.280 nan 0.000 0.540 244 N N 0.476 118.710 118.700 -0.776 0.000 2.527 244 N HA 0.081 4.821 4.740 0.000 0.000 0.279 244 N C -1.591 173.552 175.510 -0.610 0.000 1.571 244 N CA -0.665 51.515 53.050 -1.450 0.000 0.858 244 N CB -0.857 36.876 38.487 -1.256 0.000 1.422 244 N HN 0.808 nan 8.380 nan 0.000 0.491 245 N N -0.473 118.118 118.700 -0.180 0.000 2.400 245 N HA 0.305 5.045 4.740 0.000 0.000 0.288 245 N C -0.572 175.053 175.510 0.191 0.000 1.024 245 N CA -0.859 52.241 53.050 0.083 0.000 0.894 245 N CB 1.927 40.456 38.487 0.069 0.000 1.173 245 N HN 0.118 nan 8.380 nan 0.000 0.487 246 R N 1.933 122.551 120.500 0.196 0.000 2.410 246 R HA 0.389 4.729 4.340 0.000 0.000 0.288 246 R C -2.389 173.909 176.300 -0.004 0.000 1.051 246 R CA -1.724 54.453 56.100 0.130 0.000 1.021 246 R CB 0.609 31.035 30.300 0.211 0.000 1.032 246 R HN 0.484 nan 8.270 nan 0.000 0.481 247 P HA -0.010 nan 4.420 nan 0.000 0.270 247 P C -0.642 176.606 177.300 -0.087 0.000 1.223 247 P CA -0.058 63.000 63.100 -0.070 0.000 0.785 247 P CB 0.441 32.090 31.700 -0.085 0.000 0.923 248 T N -0.265 114.230 114.554 -0.097 0.000 2.900 248 T HA 0.197 4.547 4.350 0.000 0.000 0.307 248 T C -0.019 174.623 174.700 -0.097 0.000 1.065 248 T CA -0.591 61.435 62.100 -0.124 0.000 1.105 248 T CB 0.171 68.962 68.868 -0.130 0.000 0.979 248 T HN 0.228 nan 8.240 nan 0.000 0.544 249 Q N 1.437 121.177 119.800 -0.101 0.000 2.301 249 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 249 Q C -2.514 173.444 176.000 -0.069 0.000 1.035 249 Q CA -2.517 53.248 55.803 -0.063 0.000 0.856 249 Q CB 1.290 30.010 28.738 -0.029 0.000 1.337 249 Q HN 0.580 nan 8.270 nan 0.000 0.450 250 P HA 0.040 nan 4.420 nan 0.000 0.264 250 P C 0.664 177.937 177.300 -0.045 0.000 1.193 250 P CA 0.067 63.139 63.100 -0.046 0.000 0.763 250 P CB 0.858 32.543 31.700 -0.026 0.000 0.810 251 L N 2.351 123.535 121.223 -0.066 0.000 2.131 251 L HA -0.153 4.187 4.340 0.000 0.000 0.210 251 L C 0.864 177.724 176.870 -0.016 0.000 1.092 251 L CA 1.110 55.911 54.840 -0.065 0.000 0.759 251 L CB -0.416 41.590 42.059 -0.090 0.000 0.903 251 L HN 0.527 nan 8.230 nan 0.000 0.435 252 K N 0.308 120.701 120.400 -0.011 0.000 3.451 252 K HA -0.245 4.075 4.320 0.000 0.000 0.273 252 K C 0.913 177.521 176.600 0.014 0.000 0.944 252 K CA 0.665 56.955 56.287 0.006 0.000 0.734 252 K CB -2.437 30.075 32.500 0.020 0.000 1.437 252 K HN 0.636 nan 8.250 nan 0.000 0.454 253 G N -0.304 108.499 108.800 0.004 0.000 2.212 253 G HA2 -0.393 3.567 3.960 0.000 0.000 0.266 253 G HA3 -0.393 3.567 3.960 0.000 0.000 0.266 253 G C 0.281 175.193 174.900 0.020 0.000 0.978 253 G CA 0.684 45.790 45.100 0.010 0.000 0.632 253 G HN 0.493 nan 8.290 nan 0.000 0.537 254 R N 0.863 121.380 120.500 0.029 0.000 2.590 254 R HA 0.447 4.787 4.340 0.000 0.000 0.274 254 R C 0.081 176.404 176.300 0.038 0.000 1.061 254 R CA 0.623 56.757 56.100 0.057 0.000 1.081 254 R CB 0.395 30.756 30.300 0.101 0.000 0.984 254 R HN 0.181 nan 8.270 nan 0.000 0.448 255 T N 1.988 116.580 114.554 0.063 0.000 2.837 255 T HA 0.251 4.601 4.350 0.000 0.000 0.285 255 T C -0.275 174.482 174.700 0.096 0.000 0.984 255 T CA -0.618 61.514 62.100 0.053 0.000 1.049 255 T CB 1.440 70.337 68.868 0.048 0.000 0.947 255 T HN 0.157 nan 8.240 nan 0.000 0.472 256 V N 4.954 124.906 119.914 0.063 0.000 2.318 256 V HA 0.340 4.460 4.120 0.000 0.000 0.271 256 V C 0.531 176.708 176.094 0.138 0.000 1.030 256 V CA -0.769 61.599 62.300 0.114 0.000 0.844 256 V CB 0.412 32.222 31.823 -0.022 0.000 1.015 256 V HN 0.706 nan 8.190 nan 0.000 0.460 257 R N 3.050 123.660 120.500 0.183 0.000 2.410 257 R HA 0.722 5.063 4.340 0.000 0.000 0.288 257 R C 0.059 176.493 176.300 0.223 0.000 1.051 257 R CA -0.187 56.001 56.100 0.147 0.000 1.021 257 R CB 1.302 31.654 30.300 0.086 0.000 1.032 257 R HN 0.784 nan 8.270 nan 0.000 0.481 258 A N 1.684 124.604 122.820 0.167 0.000 2.324 258 A HA 0.423 4.743 4.320 0.000 0.000 0.330 258 A C 0.072 177.580 177.584 -0.127 0.000 1.165 258 A CA -0.715 51.385 52.037 0.105 0.000 0.813 258 A CB 1.122 20.244 19.000 0.202 0.000 1.197 258 A HN 0.803 nan 8.150 nan 0.000 0.484 259 S N 1.871 117.269 115.700 -0.504 0.000 2.624 259 S HA 0.523 4.993 4.470 0.000 0.000 0.263 259 S C 0.274 174.812 174.600 -0.103 0.000 1.287 259 S CA -0.371 57.510 58.200 -0.532 0.000 0.990 259 S CB 0.156 62.584 63.200 -1.287 0.000 0.950 259 S HN 0.715 nan 8.310 nan 0.000 0.561 260 F N 0.000 119.905 119.950 -0.075 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.912 58.000 -0.146 0.000 1.383 260 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574