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 1iu4_1_B DATA FIRST_RESID 1 DATA SEQUENCE DSDDRVTPPA EPLDRMPDPY RPSYGRAETV VNNYIRKWQQ VYSHRDGRKQ DATA SEQUENCE QMTEEQREWL SYGCVGVTWV NSGQYPTNRL AFASFDEDRF KNELKNGRPR DATA SEQUENCE SGETRAEFEG RVAKESFDEE KGFQRAREVA SVMNRALENA HDESAYLDNL DATA SEQUENCE KKELANGNDA LRNEDARSPF YSALRNTPSF KERNGGNHDP SRMKAVIYSK DATA SEQUENCE HFWSGQDRSS SADKRKYGDP DAFRPAPGTG LVDMSRDRNI PRSPTSPGEG DATA SEQUENCE FVNFDYGWFG AQTEADADKT VWTHGNHYHA PNGSLGAMHV YESKFRNWSE DATA SEQUENCE GYSDFDRGAY VITFIPKSWN TAPDKVKQGW P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.009 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 S N -0.611 115.081 115.700 -0.014 0.000 2.383 2 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 2 S C 0.895 175.482 174.600 -0.021 0.000 1.026 2 S CA 1.122 59.308 58.200 -0.024 0.000 0.981 2 S CB -0.259 62.923 63.200 -0.029 0.000 0.818 2 S HN 0.299 nan 8.310 nan 0.000 0.472 3 D N 1.318 121.721 120.400 0.005 0.000 2.392 3 D HA -0.013 4.627 4.640 -0.000 0.000 0.228 3 D C -0.186 176.190 176.300 0.127 0.000 1.003 3 D CA 0.440 54.472 54.000 0.054 0.000 0.917 3 D CB -0.235 40.603 40.800 0.065 0.000 0.890 3 D HN 0.394 nan 8.370 nan 0.000 0.532 4 D N 0.733 121.171 120.400 0.064 0.000 2.423 4 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 4 D C 0.625 176.980 176.300 0.091 0.000 1.142 4 D CA 0.065 54.115 54.000 0.084 0.000 0.884 4 D CB 0.796 41.611 40.800 0.025 0.000 1.199 4 D HN -0.114 nan 8.370 nan 0.000 0.438 5 R N 1.578 122.172 120.500 0.157 0.000 2.401 5 R HA 0.239 4.579 4.340 -0.000 0.000 0.299 5 R C -1.201 175.101 176.300 0.004 0.000 1.064 5 R CA -0.307 55.868 56.100 0.126 0.000 1.000 5 R CB 0.302 30.687 30.300 0.141 0.000 0.973 5 R HN 0.173 nan 8.270 nan 0.000 0.438 6 V N 4.291 124.193 119.914 -0.019 0.000 2.370 6 V HA 0.120 4.240 4.120 -0.000 0.000 0.283 6 V C 0.526 176.687 176.094 0.112 0.000 1.023 6 V CA -0.625 61.675 62.300 0.001 0.000 0.857 6 V CB 1.517 33.273 31.823 -0.113 0.000 0.985 6 V HN 0.832 nan 8.190 nan 0.000 0.443 7 T N 7.375 121.944 114.554 0.026 0.000 2.814 7 T HA 0.322 4.672 4.350 -0.000 0.000 0.297 7 T C -1.956 172.752 174.700 0.013 0.000 0.956 7 T CA -1.338 60.765 62.100 0.004 0.000 1.123 7 T CB 0.932 69.758 68.868 -0.070 0.000 0.902 7 T HN 0.549 nan 8.240 nan 0.000 0.528 8 P HA 0.244 nan 4.420 nan 0.000 0.269 8 P C -2.671 174.575 177.300 -0.090 0.000 1.209 8 P CA -1.373 61.682 63.100 -0.075 0.000 0.776 8 P CB -0.607 30.944 31.700 -0.248 0.000 0.876 9 P HA 0.046 nan 4.420 nan 0.000 0.265 9 P C -0.094 177.146 177.300 -0.100 0.000 1.193 9 P CA 0.265 63.320 63.100 -0.075 0.000 0.765 9 P CB 0.131 31.796 31.700 -0.059 0.000 0.823 10 A N 3.589 126.349 122.820 -0.099 0.000 2.565 10 A HA 0.034 4.354 4.320 -0.000 0.000 0.237 10 A C 0.327 177.853 177.584 -0.098 0.000 1.053 10 A CA 0.352 52.325 52.037 -0.107 0.000 0.755 10 A CB -0.260 18.682 19.000 -0.097 0.000 0.980 10 A HN 0.481 nan 8.150 nan 0.000 0.506 11 E N 3.066 123.203 120.200 -0.105 0.000 2.155 11 E HA 0.318 4.668 4.350 -0.000 0.000 0.264 11 E C -2.719 173.827 176.600 -0.090 0.000 0.886 11 E CA -1.953 54.388 56.400 -0.099 0.000 0.752 11 E CB 1.080 30.712 29.700 -0.113 0.000 1.133 11 E HN 0.372 nan 8.360 nan 0.000 0.414 12 P HA -0.119 nan 4.420 nan 0.000 0.261 12 P C 0.917 178.167 177.300 -0.083 0.000 1.165 12 P CA -0.023 63.032 63.100 -0.075 0.000 0.759 12 P CB 0.470 32.130 31.700 -0.066 0.000 0.772 13 L N 4.378 125.554 121.223 -0.079 0.000 2.261 13 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 13 L C 1.621 178.441 176.870 -0.084 0.000 1.114 13 L CA 2.098 56.885 54.840 -0.088 0.000 0.777 13 L CB -1.198 40.811 42.059 -0.085 0.000 0.910 13 L HN 0.433 nan 8.230 nan 0.000 0.440 14 D N -0.964 119.394 120.400 -0.070 0.000 2.144 14 D HA -0.234 4.406 4.640 -0.000 0.000 0.199 14 D C 1.474 177.733 176.300 -0.069 0.000 0.984 14 D CA 0.695 54.659 54.000 -0.059 0.000 0.834 14 D CB -0.294 40.478 40.800 -0.046 0.000 0.955 14 D HN 0.219 nan 8.370 nan 0.000 0.465 15 R N 0.447 120.895 120.500 -0.088 0.000 2.343 15 R HA 0.085 4.425 4.340 -0.000 0.000 0.326 15 R C -0.258 175.946 176.300 -0.159 0.000 1.055 15 R CA -0.409 55.627 56.100 -0.107 0.000 0.961 15 R CB 0.226 30.464 30.300 -0.104 0.000 0.978 15 R HN 0.171 nan 8.270 nan 0.000 0.443 16 M N 6.054 125.562 119.600 -0.153 0.000 2.217 16 M HA 0.247 4.727 4.480 -0.000 0.000 0.354 16 M C -1.958 174.131 176.300 -0.353 0.000 1.225 16 M CA -2.824 52.339 55.300 -0.228 0.000 1.137 16 M CB 0.549 33.110 32.600 -0.064 0.000 1.576 16 M HN 0.349 nan 8.290 nan 0.000 0.461 17 P HA 0.134 nan 4.420 nan 0.000 0.272 17 P C -0.738 176.315 177.300 -0.412 0.000 1.223 17 P CA -0.256 62.426 63.100 -0.696 0.000 0.784 17 P CB 0.404 31.438 31.700 -1.109 0.000 0.923 18 D N 2.342 122.650 120.400 -0.154 0.000 2.368 18 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 18 D C -1.941 174.508 176.300 0.248 0.000 1.169 18 D CA -1.017 53.006 54.000 0.039 0.000 0.906 18 D CB -0.647 40.171 40.800 0.029 0.000 1.187 18 D HN 0.303 nan 8.370 nan 0.000 0.435 19 P HA 0.135 nan 4.420 nan 0.000 0.276 19 P C -1.135 176.440 177.300 0.458 0.000 1.230 19 P CA -0.133 63.222 63.100 0.426 0.000 0.776 19 P CB 0.203 32.067 31.700 0.272 0.000 0.888 20 Y N -0.226 120.204 120.300 0.216 0.000 2.638 20 Y HA 0.738 5.288 4.550 -0.000 0.000 0.335 20 Y C -1.105 174.883 175.900 0.147 0.000 1.155 20 Y CA -1.428 56.766 58.100 0.155 0.000 1.046 20 Y CB 1.678 40.218 38.460 0.135 0.000 1.303 20 Y HN 0.243 nan 8.280 nan 0.000 0.460 21 R N 2.131 122.712 120.500 0.135 0.000 2.673 21 R HA 0.508 4.848 4.340 -0.000 0.000 0.281 21 R C -3.039 173.324 176.300 0.105 0.000 0.991 21 R CA -2.321 53.802 56.100 0.039 0.000 0.896 21 R CB 2.527 32.856 30.300 0.048 0.000 1.201 21 R HN 0.598 nan 8.270 nan 0.000 0.457 22 P HA 0.039 nan 4.420 nan 0.000 0.276 22 P C -0.897 176.456 177.300 0.088 0.000 1.235 22 P CA -0.091 63.089 63.100 0.133 0.000 0.772 22 P CB 1.451 33.230 31.700 0.132 0.000 0.871 23 S N 3.273 119.048 115.700 0.126 0.000 2.442 23 S HA 0.364 4.834 4.470 -0.000 0.000 0.297 23 S C -0.523 174.158 174.600 0.135 0.000 1.131 23 S CA -0.300 57.929 58.200 0.048 0.000 1.092 23 S CB -0.470 62.800 63.200 0.118 0.000 0.998 23 S HN 0.369 nan 8.310 nan 0.000 0.478 24 Y N 2.637 123.007 120.300 0.118 0.000 3.168 24 Y HA -0.277 4.274 4.550 0.002 0.000 0.207 24 Y C 1.544 177.525 175.900 0.134 0.000 1.280 24 Y CA 1.262 59.430 58.100 0.113 0.000 1.235 24 Y CB -1.772 36.749 38.460 0.100 0.000 1.370 24 Y HN 1.210 nan 8.280 nan 0.000 0.537 25 G N -0.542 108.401 108.800 0.237 0.000 2.396 25 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.242 25 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.242 25 G C 0.422 175.491 174.900 0.281 0.000 1.069 25 G CA 0.337 45.584 45.100 0.245 0.000 0.633 25 G HN 0.776 nan 8.290 nan 0.000 0.517 26 R N 0.262 120.948 120.500 0.310 0.000 2.407 26 R HA 0.839 5.179 4.340 -0.000 0.000 0.303 26 R C -0.131 176.369 176.300 0.332 0.000 0.981 26 R CA -0.062 56.258 56.100 0.368 0.000 0.905 26 R CB 1.785 32.371 30.300 0.476 0.000 1.099 26 R HN 0.882 nan 8.270 nan 0.000 0.459 27 A N 2.462 125.491 122.820 0.348 0.000 2.340 27 A HA 0.570 4.890 4.320 -0.000 0.000 0.331 27 A C -0.987 176.784 177.584 0.312 0.000 1.140 27 A CA -0.757 51.493 52.037 0.355 0.000 0.801 27 A CB 1.371 20.578 19.000 0.344 0.000 1.234 27 A HN 0.903 nan 8.150 nan 0.000 0.469 28 E N 0.017 120.333 120.200 0.192 0.000 2.321 28 E HA 0.678 5.028 4.350 -0.000 0.000 0.278 28 E C -0.847 175.486 176.600 -0.445 0.000 0.902 28 E CA -0.396 55.822 56.400 -0.304 0.000 0.758 28 E CB 1.819 31.005 29.700 -0.856 0.000 1.213 28 E HN 0.524 nan 8.360 nan 0.000 0.426 29 T N 1.642 115.870 114.554 -0.543 0.000 2.868 29 T HA 0.470 4.820 4.350 -0.000 0.000 0.306 29 T C -0.642 173.756 174.700 -0.504 0.000 1.224 29 T CA -0.369 61.363 62.100 -0.613 0.000 1.012 29 T CB 1.114 69.352 68.868 -1.050 0.000 1.221 29 T HN 0.820 nan 8.240 nan 0.000 0.499 30 V N 3.562 123.072 119.914 -0.673 0.000 2.928 30 V HA 0.085 4.205 4.120 -0.000 0.000 0.307 30 V C 2.301 178.168 176.094 -0.379 0.000 1.105 30 V CA 0.387 62.217 62.300 -0.783 0.000 1.223 30 V CB -0.509 31.009 31.823 -0.507 0.000 0.930 30 V HN 0.885 nan 8.190 nan 0.000 0.499 31 V N 1.452 121.170 119.914 -0.326 0.000 2.277 31 V HA -0.357 3.763 4.120 -0.000 0.000 0.255 31 V C 2.148 178.143 176.094 -0.165 0.000 1.074 31 V CA 2.664 64.834 62.300 -0.216 0.000 1.058 31 V CB -1.423 30.171 31.823 -0.381 0.000 0.656 31 V HN 0.983 nan 8.190 nan 0.000 0.449 32 N N 0.750 119.321 118.700 -0.215 0.000 2.166 32 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 32 N C 1.942 177.360 175.510 -0.154 0.000 1.019 32 N CA 1.858 54.805 53.050 -0.172 0.000 0.856 32 N CB -0.612 37.789 38.487 -0.143 0.000 0.993 32 N HN 0.782 nan 8.380 nan 0.000 0.426 33 N N 0.111 118.713 118.700 -0.163 0.000 2.250 33 N HA -0.155 4.585 4.740 -0.000 0.000 0.181 33 N C 1.776 177.206 175.510 -0.133 0.000 1.017 33 N CA 0.331 53.282 53.050 -0.165 0.000 0.866 33 N CB -0.040 38.330 38.487 -0.194 0.000 0.985 33 N HN 0.142 nan 8.380 nan 0.000 0.429 34 Y N 2.280 122.481 120.300 -0.164 0.000 2.097 34 Y HA -0.174 4.376 4.550 0.000 0.000 0.282 34 Y C 2.215 178.117 175.900 0.003 0.000 1.152 34 Y CA 1.632 59.703 58.100 -0.047 0.000 1.136 34 Y CB -0.488 37.947 38.460 -0.041 0.000 0.975 34 Y HN 0.039 nan 8.280 nan 0.000 0.498 35 I N 0.214 120.689 120.570 -0.158 0.000 2.182 35 I HA -0.479 3.691 4.170 -0.000 0.000 0.248 35 I C 2.396 178.421 176.117 -0.153 0.000 1.073 35 I CA 2.018 63.212 61.300 -0.177 0.000 1.335 35 I CB -0.518 37.381 38.000 -0.168 0.000 1.031 35 I HN 0.291 nan 8.210 nan 0.000 0.420 36 R N 0.595 120.975 120.500 -0.201 0.000 2.096 36 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 36 R C 2.313 178.415 176.300 -0.330 0.000 1.127 36 R CA 1.412 57.367 56.100 -0.241 0.000 0.968 36 R CB -0.373 29.760 30.300 -0.279 0.000 0.861 36 R HN 0.413 nan 8.270 nan 0.000 0.440 37 K N 0.445 120.606 120.400 -0.398 0.000 2.001 37 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 37 K C 1.872 178.265 176.600 -0.344 0.000 1.048 37 K CA 1.378 57.403 56.287 -0.437 0.000 0.932 37 K CB -0.290 32.043 32.500 -0.279 0.000 0.715 37 K HN 0.160 nan 8.250 nan 0.000 0.437 38 W N 2.238 123.209 121.300 -0.548 0.000 2.289 38 W HA -0.329 4.330 4.660 -0.000 0.000 0.331 38 W C 2.132 178.489 176.519 -0.271 0.000 1.283 38 W CA 2.702 59.854 57.345 -0.321 0.000 1.252 38 W CB -0.413 28.885 29.460 -0.269 0.000 1.153 38 W HN 0.268 nan 8.180 nan 0.000 0.467 39 Q N -0.945 118.927 119.800 0.121 0.000 2.217 39 Q HA -0.315 4.025 4.340 -0.000 0.000 0.209 39 Q C 2.007 177.811 176.000 -0.326 0.000 0.988 39 Q CA 1.653 57.379 55.803 -0.129 0.000 0.878 39 Q CB -0.533 28.178 28.738 -0.045 0.000 0.909 39 Q HN 0.425 nan 8.270 nan 0.000 0.424 40 Q N -0.524 119.106 119.800 -0.283 0.000 2.245 40 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 40 Q C 2.103 178.004 176.000 -0.165 0.000 0.955 40 Q CA 1.406 57.083 55.803 -0.210 0.000 0.870 40 Q CB 0.284 28.969 28.738 -0.088 0.000 0.945 40 Q HN 0.512 nan 8.270 nan 0.000 0.461 41 V N -4.960 114.741 119.914 -0.355 0.000 3.371 41 V HA 0.167 4.287 4.120 -0.000 0.000 0.246 41 V C 1.259 177.126 176.094 -0.377 0.000 1.303 41 V CA 0.163 62.235 62.300 -0.380 0.000 1.156 41 V CB -0.452 30.950 31.823 -0.701 0.000 0.929 41 V HN 0.133 nan 8.190 nan 0.000 0.459 42 Y N 1.684 121.763 120.300 -0.368 0.000 2.430 42 Y HA 0.217 4.767 4.550 -0.000 0.000 0.248 42 Y C 2.740 178.104 175.900 -0.894 0.000 1.108 42 Y CA 0.456 58.219 58.100 -0.561 0.000 1.264 42 Y CB 0.583 38.567 38.460 -0.793 0.000 1.172 42 Y HN 0.311 nan 8.280 nan 0.000 0.520 43 S N -0.785 114.257 115.700 -1.096 0.000 2.447 43 S HA -0.122 4.348 4.470 -0.000 0.000 0.233 43 S C 0.491 174.777 174.600 -0.524 0.000 1.006 43 S CA 0.280 57.761 58.200 -1.197 0.000 0.957 43 S CB -0.869 61.800 63.200 -0.885 0.000 0.773 43 S HN 0.349 nan 8.310 nan 0.000 0.507 44 H N 1.533 120.403 119.070 -0.333 0.000 3.016 44 H HA 0.271 4.826 4.556 -0.000 0.000 0.345 44 H C -0.048 175.221 175.328 -0.099 0.000 1.066 44 H CA 0.324 56.272 56.048 -0.166 0.000 1.390 44 H CB 0.237 29.935 29.762 -0.107 0.000 1.344 44 H HN 0.132 nan 8.280 nan 0.000 0.605 45 R N 1.606 122.141 120.500 0.058 0.000 2.502 45 R HA 0.118 4.458 4.340 -0.000 0.000 0.300 45 R C -0.454 175.904 176.300 0.097 0.000 0.984 45 R CA -0.670 55.481 56.100 0.085 0.000 0.882 45 R CB 0.514 30.835 30.300 0.035 0.000 1.180 45 R HN 0.709 nan 8.270 nan 0.000 0.444 46 D N 2.291 122.763 120.400 0.120 0.000 2.945 46 D HA -0.201 4.439 4.640 -0.000 0.000 0.225 46 D C 0.677 177.019 176.300 0.070 0.000 1.158 46 D CA 1.832 55.884 54.000 0.087 0.000 0.805 46 D CB -1.020 39.822 40.800 0.070 0.000 1.098 46 D HN 0.964 nan 8.370 nan 0.000 0.426 47 G N -0.516 108.334 108.800 0.085 0.000 2.175 47 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 47 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 47 G C 0.259 175.257 174.900 0.164 0.000 0.982 47 G CA 0.229 45.372 45.100 0.072 0.000 0.641 47 G HN 0.385 nan 8.290 nan 0.000 0.527 48 R N 1.468 122.046 120.500 0.130 0.000 2.215 48 R HA 0.323 4.663 4.340 -0.000 0.000 0.337 48 R C 0.766 177.047 176.300 -0.032 0.000 1.010 48 R CA -0.338 55.801 56.100 0.065 0.000 0.871 48 R CB 0.362 30.677 30.300 0.025 0.000 1.134 48 R HN 0.659 nan 8.270 nan 0.000 0.477 49 K N 3.033 123.334 120.400 -0.165 0.000 2.355 49 K HA 0.089 4.409 4.320 -0.000 0.000 0.270 49 K C -0.149 176.280 176.600 -0.284 0.000 1.003 49 K CA -0.186 55.796 56.287 -0.507 0.000 0.957 49 K CB 0.857 32.880 32.500 -0.795 0.000 0.939 49 K HN 0.384 nan 8.250 nan 0.000 0.482 50 Q N 1.657 121.281 119.800 -0.293 0.000 2.528 50 Q HA 0.203 4.543 4.340 -0.000 0.000 0.289 50 Q C -0.883 175.065 176.000 -0.086 0.000 1.091 50 Q CA -1.083 54.629 55.803 -0.153 0.000 0.797 50 Q CB 1.346 30.021 28.738 -0.106 0.000 1.466 50 Q HN 0.606 nan 8.270 nan 0.000 0.436 51 Q N 0.815 120.588 119.800 -0.045 0.000 2.288 51 Q HA 0.292 4.632 4.340 -0.000 0.000 0.254 51 Q C -0.327 175.701 176.000 0.047 0.000 0.932 51 Q CA -0.141 55.655 55.803 -0.011 0.000 0.902 51 Q CB 1.130 29.833 28.738 -0.058 0.000 1.203 51 Q HN 0.449 nan 8.270 nan 0.000 0.415 52 M N 3.202 122.841 119.600 0.065 0.000 2.390 52 M HA -0.023 4.457 4.480 -0.000 0.000 0.353 52 M C 0.205 176.376 176.300 -0.216 0.000 1.623 52 M CA 0.237 55.453 55.300 -0.140 0.000 1.065 52 M CB 0.266 32.639 32.600 -0.378 0.000 2.025 52 M HN 0.715 nan 8.290 nan 0.000 0.461 53 T N 1.073 115.473 114.554 -0.256 0.000 2.856 53 T HA 0.034 4.384 4.350 -0.000 0.000 0.306 53 T C 0.943 175.443 174.700 -0.334 0.000 1.062 53 T CA -0.060 61.877 62.100 -0.271 0.000 1.083 53 T CB 1.014 69.716 68.868 -0.276 0.000 0.984 53 T HN 0.822 nan 8.240 nan 0.000 0.542 54 E N 0.893 120.927 120.200 -0.276 0.000 2.065 54 E HA -0.281 4.069 4.350 -0.000 0.000 0.201 54 E C 1.965 178.327 176.600 -0.396 0.000 1.016 54 E CA 2.476 58.708 56.400 -0.279 0.000 0.818 54 E CB -0.524 29.052 29.700 -0.206 0.000 0.749 54 E HN 0.894 nan 8.360 nan 0.000 0.453 55 E N -0.405 119.490 120.200 -0.509 0.000 2.058 55 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 55 E C 2.271 178.041 176.600 -1.384 0.000 0.997 55 E CA 1.470 57.366 56.400 -0.839 0.000 0.801 55 E CB -0.103 29.096 29.700 -0.836 0.000 0.746 55 E HN 0.467 nan 8.360 nan 0.000 0.450 56 Q N 0.075 119.181 119.800 -1.155 0.000 2.014 56 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 56 Q C 2.347 177.974 176.000 -0.622 0.000 0.993 56 Q CA 1.759 56.982 55.803 -0.966 0.000 0.850 56 Q CB -0.237 28.064 28.738 -0.727 0.000 0.916 56 Q HN 0.196 nan 8.270 nan 0.000 0.417 57 R N 0.401 120.602 120.500 -0.499 0.000 2.170 57 R HA -0.183 4.156 4.340 -0.000 0.000 0.242 57 R C 2.243 178.387 176.300 -0.261 0.000 1.145 57 R CA 1.239 57.128 56.100 -0.353 0.000 0.984 57 R CB -0.153 29.972 30.300 -0.292 0.000 0.869 57 R HN 0.387 nan 8.270 nan 0.000 0.455 58 E N -0.023 119.995 120.200 -0.303 0.000 2.028 58 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 58 E C 1.538 178.139 176.600 0.001 0.000 0.984 58 E CA 0.847 57.142 56.400 -0.176 0.000 0.800 58 E CB -0.011 29.579 29.700 -0.184 0.000 0.758 58 E HN 0.268 nan 8.360 nan 0.000 0.448 59 W N 1.194 122.268 121.300 -0.378 0.000 2.290 59 W HA -0.261 4.399 4.660 0.000 0.000 0.328 59 W C 2.394 178.824 176.519 -0.149 0.000 1.272 59 W CA 0.684 57.644 57.345 -0.642 0.000 1.262 59 W CB -1.615 27.043 29.460 -1.336 0.000 1.151 59 W HN 0.232 nan 8.180 nan 0.000 0.473 60 L N 1.588 122.834 121.223 0.039 0.000 2.034 60 L HA -0.309 4.031 4.340 -0.000 0.000 0.217 60 L C 2.707 179.644 176.870 0.113 0.000 1.077 60 L CA 2.940 57.793 54.840 0.023 0.000 0.769 60 L CB -1.464 40.511 42.059 -0.140 0.000 0.890 60 L HN 0.108 nan 8.230 nan 0.000 0.435 61 S N -2.438 113.311 115.700 0.082 0.000 2.493 61 S HA -0.235 4.234 4.470 -0.000 0.000 0.243 61 S C 1.900 176.644 174.600 0.240 0.000 0.991 61 S CA 1.002 59.263 58.200 0.101 0.000 0.957 61 S CB -1.004 62.220 63.200 0.039 0.000 0.756 61 S HN 0.560 nan 8.310 nan 0.000 0.521 62 Y N 2.501 122.957 120.300 0.259 0.000 2.373 62 Y HA 0.309 4.859 4.550 -0.000 0.000 0.293 62 Y C 2.028 178.157 175.900 0.381 0.000 1.129 62 Y CA 0.518 58.838 58.100 0.367 0.000 1.226 62 Y CB -0.299 38.427 38.460 0.444 0.000 1.000 62 Y HN 0.616 nan 8.280 nan 0.000 0.549 63 G N -1.509 107.567 108.800 0.459 0.000 2.254 63 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.193 63 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.193 63 G C 1.162 176.243 174.900 0.303 0.000 1.233 63 G CA -0.437 44.876 45.100 0.354 0.000 1.290 63 G HN 0.184 nan 8.290 nan 0.000 0.517 64 C N -0.192 119.324 119.300 0.360 0.000 2.260 64 C HA -0.154 4.306 4.460 -0.000 0.000 0.258 64 C C 2.747 177.977 174.990 0.400 0.000 1.091 64 C CA 2.167 61.465 59.018 0.467 0.000 1.816 64 C CB -1.743 26.375 27.740 0.630 0.000 1.941 64 C HN 1.218 nan 8.230 nan 0.000 0.412 65 V N 1.865 121.997 119.914 0.364 0.000 2.970 65 V HA 0.091 4.211 4.120 -0.000 0.000 0.260 65 V C 2.423 178.479 176.094 -0.064 0.000 1.100 65 V CA 2.069 64.302 62.300 -0.112 0.000 1.122 65 V CB -0.928 30.730 31.823 -0.276 0.000 0.721 65 V HN 0.679 nan 8.190 nan 0.000 0.483 66 G N -0.417 108.487 108.800 0.174 0.000 2.446 66 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 66 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 66 G C 1.744 176.676 174.900 0.054 0.000 1.168 66 G CA 1.338 46.556 45.100 0.196 0.000 0.771 66 G HN 0.521 nan 8.290 nan 0.000 0.551 67 V N 0.451 120.367 119.914 0.002 0.000 2.548 67 V HA -0.076 4.044 4.120 -0.000 0.000 0.249 67 V C 2.799 178.736 176.094 -0.262 0.000 1.055 67 V CA 2.840 65.081 62.300 -0.098 0.000 1.065 67 V CB -0.720 31.073 31.823 -0.051 0.000 0.681 67 V HN 0.365 nan 8.190 nan 0.000 0.462 68 T N -0.175 114.262 114.554 -0.195 0.000 2.622 68 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 68 T C 1.345 175.836 174.700 -0.349 0.000 1.047 68 T CA 2.098 64.023 62.100 -0.292 0.000 1.159 68 T CB -0.551 68.085 68.868 -0.386 0.000 0.863 68 T HN 0.777 nan 8.240 nan 0.000 0.422 69 W N 2.503 123.479 121.300 -0.541 0.000 2.290 69 W HA -0.244 4.415 4.660 -0.000 0.000 0.328 69 W C 2.536 178.878 176.519 -0.294 0.000 1.272 69 W CA 1.819 58.860 57.345 -0.506 0.000 1.262 69 W CB -1.347 27.801 29.460 -0.520 0.000 1.151 69 W HN 0.193 nan 8.180 nan 0.000 0.473 70 V N 0.038 119.991 119.914 0.065 0.000 2.427 70 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 70 V C 1.910 177.986 176.094 -0.029 0.000 1.051 70 V CA 2.525 64.872 62.300 0.079 0.000 1.048 70 V CB -1.057 30.683 31.823 -0.139 0.000 0.666 70 V HN 0.324 nan 8.190 nan 0.000 0.456 71 N N 1.064 119.590 118.700 -0.290 0.000 2.309 71 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 71 N C 1.885 177.229 175.510 -0.276 0.000 1.018 71 N CA 1.478 54.206 53.050 -0.537 0.000 0.876 71 N CB -0.077 37.370 38.487 -1.734 0.000 0.972 71 N HN 0.778 nan 8.380 nan 0.000 0.434 72 S N -1.128 114.487 115.700 -0.142 0.000 2.497 72 S HA 0.223 4.693 4.470 -0.000 0.000 0.221 72 S C 1.456 176.335 174.600 0.465 0.000 1.037 72 S CA 0.536 58.917 58.200 0.302 0.000 0.920 72 S CB 0.705 64.072 63.200 0.278 0.000 0.800 72 S HN 0.327 nan 8.310 nan 0.000 0.505 73 G N 0.817 109.813 108.800 0.326 0.000 2.136 73 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 73 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 73 G C -0.274 174.779 174.900 0.255 0.000 0.989 73 G CA 0.383 45.726 45.100 0.404 0.000 0.682 73 G HN 0.828 nan 8.290 nan 0.000 0.522 74 Q N -1.226 118.631 119.800 0.095 0.000 2.389 74 Q HA 0.527 4.867 4.340 -0.000 0.000 0.277 74 Q C -1.029 174.633 176.000 -0.564 0.000 1.082 74 Q CA -1.146 54.596 55.803 -0.101 0.000 0.810 74 Q CB 1.784 30.513 28.738 -0.016 0.000 1.374 74 Q HN 0.284 nan 8.270 nan 0.000 0.422 75 Y N 3.884 123.561 120.300 -1.040 0.000 2.569 75 Y HA 0.143 4.693 4.550 -0.000 0.000 0.332 75 Y C -1.887 173.574 175.900 -0.732 0.000 1.120 75 Y CA -0.889 56.378 58.100 -1.388 0.000 1.416 75 Y CB 0.684 38.261 38.460 -1.472 0.000 1.210 75 Y HN 0.511 nan 8.280 nan 0.000 0.528 76 P HA -0.201 nan 4.420 nan 0.000 0.228 76 P C 0.831 177.986 177.300 -0.242 0.000 1.031 76 P CA 1.395 64.101 63.100 -0.656 0.000 0.917 76 P CB -0.081 31.076 31.700 -0.906 0.000 0.847 77 T N 1.331 115.836 114.554 -0.083 0.000 2.515 77 T HA -0.437 3.913 4.350 -0.000 0.000 0.246 77 T C 1.095 175.802 174.700 0.012 0.000 1.268 77 T CA 2.009 64.114 62.100 0.009 0.000 1.136 77 T CB -1.755 67.160 68.868 0.078 0.000 0.847 77 T HN 0.544 nan 8.240 nan 0.000 0.442 78 N N 0.215 118.955 118.700 0.068 0.000 2.666 78 N HA -0.254 4.486 4.740 -0.000 0.000 0.248 78 N C 1.085 176.571 175.510 -0.040 0.000 1.118 78 N CA 0.722 53.771 53.050 -0.002 0.000 0.722 78 N CB -0.484 37.956 38.487 -0.078 0.000 1.050 78 N HN 0.398 nan 8.380 nan 0.000 0.550 79 R N 0.111 120.607 120.500 -0.007 0.000 2.066 79 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 79 R C 0.599 176.882 176.300 -0.028 0.000 1.131 79 R CA 0.805 56.900 56.100 -0.007 0.000 0.955 79 R CB -0.202 30.109 30.300 0.018 0.000 0.851 79 R HN 0.247 nan 8.270 nan 0.000 0.432 80 L N 1.433 122.636 121.223 -0.034 0.000 2.352 80 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 80 L C -0.937 175.830 176.870 -0.172 0.000 1.109 80 L CA -0.345 54.452 54.840 -0.072 0.000 0.952 80 L CB 0.574 42.658 42.059 0.042 0.000 1.314 80 L HN 0.006 nan 8.230 nan 0.000 0.427 81 A N 3.994 126.633 122.820 -0.302 0.000 2.365 81 A HA 0.824 5.144 4.320 -0.000 0.000 0.318 81 A C -1.281 175.980 177.584 -0.539 0.000 1.091 81 A CA -0.422 51.457 52.037 -0.262 0.000 0.763 81 A CB 0.711 19.650 19.000 -0.102 0.000 1.248 81 A HN 0.439 nan 8.150 nan 0.000 0.442 82 F N 0.710 120.740 119.950 0.134 0.000 2.538 82 F HA 0.821 5.348 4.527 -0.001 0.000 0.325 82 F C 0.617 176.573 175.800 0.260 0.000 1.066 82 F CA -0.039 58.059 58.000 0.163 0.000 0.946 82 F CB 2.423 41.495 39.000 0.118 0.000 1.199 82 F HN 0.848 nan 8.300 nan 0.000 0.473 83 A N 0.704 123.786 122.820 0.437 0.000 2.567 83 A HA 0.794 5.114 4.320 -0.000 0.000 0.289 83 A C -1.363 176.444 177.584 0.373 0.000 1.177 83 A CA -0.711 51.603 52.037 0.461 0.000 0.694 83 A CB 1.581 20.914 19.000 0.555 0.000 1.292 83 A HN 0.638 nan 8.150 nan 0.000 0.425 84 S N -0.483 115.446 115.700 0.382 0.000 2.532 84 S HA 0.729 5.199 4.470 -0.000 0.000 0.299 84 S C -1.699 172.993 174.600 0.152 0.000 1.105 84 S CA -0.325 58.007 58.200 0.220 0.000 1.018 84 S CB 0.672 63.946 63.200 0.122 0.000 1.021 84 S HN 1.156 nan 8.310 nan 0.000 0.483 85 F N 3.969 123.808 119.950 -0.185 0.000 2.499 85 F HA 0.368 4.895 4.527 0.001 0.000 0.333 85 F C -0.353 175.297 175.800 -0.251 0.000 1.138 85 F CA -0.726 57.004 58.000 -0.451 0.000 0.945 85 F CB 1.317 39.865 39.000 -0.752 0.000 1.181 85 F HN 0.568 nan 8.300 nan 0.000 0.435 86 D N 4.708 124.693 120.400 -0.692 0.000 2.383 86 D HA 0.012 4.652 4.640 -0.000 0.000 0.245 86 D C 1.043 177.092 176.300 -0.418 0.000 1.263 86 D CA 0.455 54.203 54.000 -0.420 0.000 0.936 86 D CB 0.987 41.584 40.800 -0.338 0.000 1.053 86 D HN 0.694 nan 8.370 nan 0.000 0.507 87 E N 2.574 122.719 120.200 -0.091 0.000 2.106 87 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 87 E C 0.727 177.381 176.600 0.090 0.000 0.984 87 E CA 1.396 57.872 56.400 0.127 0.000 0.806 87 E CB 0.181 29.981 29.700 0.166 0.000 0.750 87 E HN 0.503 nan 8.360 nan 0.000 0.458 88 D N -0.917 119.486 120.400 0.005 0.000 2.234 88 D HA -0.025 4.614 4.640 -0.000 0.000 0.205 88 D C 1.783 178.068 176.300 -0.024 0.000 0.962 88 D CA 0.515 54.514 54.000 -0.003 0.000 0.855 88 D CB -0.027 40.767 40.800 -0.011 0.000 0.951 88 D HN 0.038 nan 8.370 nan 0.000 0.500 89 R N -0.185 120.277 120.500 -0.064 0.000 2.073 89 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 89 R C 2.024 178.318 176.300 -0.010 0.000 1.134 89 R CA 0.981 57.041 56.100 -0.066 0.000 0.952 89 R CB -0.419 29.802 30.300 -0.132 0.000 0.850 89 R HN 0.243 nan 8.270 nan 0.000 0.433 90 F N 1.680 121.510 119.950 -0.201 0.000 2.010 90 F HA -0.280 4.247 4.527 -0.001 0.000 0.296 90 F C 2.133 177.920 175.800 -0.021 0.000 1.146 90 F CA 1.920 59.853 58.000 -0.111 0.000 1.181 90 F CB -0.145 38.829 39.000 -0.045 0.000 0.965 90 F HN -0.067 nan 8.300 nan 0.000 0.480 91 K N 0.086 120.378 120.400 -0.181 0.000 2.148 91 K HA -0.301 4.019 4.320 -0.000 0.000 0.213 91 K C 1.587 178.092 176.600 -0.159 0.000 1.050 91 K CA 2.151 58.308 56.287 -0.217 0.000 0.932 91 K CB -0.575 31.890 32.500 -0.058 0.000 0.717 91 K HN 0.473 nan 8.250 nan 0.000 0.462 92 N N 0.299 118.946 118.700 -0.088 0.000 2.395 92 N HA -0.081 4.659 4.740 -0.000 0.000 0.175 92 N C 1.579 177.076 175.510 -0.021 0.000 1.029 92 N CA 0.498 53.518 53.050 -0.051 0.000 0.897 92 N CB 0.147 38.616 38.487 -0.030 0.000 0.991 92 N HN 0.318 nan 8.380 nan 0.000 0.441 93 E N 1.466 121.657 120.200 -0.014 0.000 2.106 93 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 93 E C 2.007 178.703 176.600 0.160 0.000 0.984 93 E CA 0.274 56.716 56.400 0.071 0.000 0.806 93 E CB 0.104 29.843 29.700 0.065 0.000 0.750 93 E HN 0.251 nan 8.360 nan 0.000 0.458 94 L N 0.348 121.555 121.223 -0.028 0.000 1.991 94 L HA -0.192 4.148 4.340 -0.000 0.000 0.221 94 L C 1.686 178.587 176.870 0.052 0.000 1.079 94 L CA 1.510 56.357 54.840 0.011 0.000 0.778 94 L CB -0.321 41.571 42.059 -0.277 0.000 0.893 94 L HN -0.037 nan 8.230 nan 0.000 0.437 95 K N -0.328 120.057 120.400 -0.025 0.000 2.575 95 K HA 0.203 4.523 4.320 -0.000 0.000 0.236 95 K C -0.754 175.836 176.600 -0.016 0.000 0.976 95 K CA -0.042 56.236 56.287 -0.015 0.000 0.985 95 K CB 0.897 33.377 32.500 -0.034 0.000 1.198 95 K HN 0.151 nan 8.250 nan 0.000 0.464 96 N N 1.019 119.717 118.700 -0.003 0.000 2.495 96 N HA -0.043 4.697 4.740 -0.000 0.000 0.313 96 N C 0.267 175.777 175.510 0.000 0.000 0.827 96 N CA 0.290 53.335 53.050 -0.009 0.000 1.191 96 N CB -0.376 38.109 38.487 -0.004 0.000 2.383 96 N HN 0.529 nan 8.380 nan 0.000 1.206 97 G N 1.169 110.001 108.800 0.053 0.000 2.594 97 G HA2 0.474 4.434 3.960 -0.000 0.000 0.243 97 G HA3 0.474 4.434 3.960 -0.000 0.000 0.243 97 G C -0.335 174.530 174.900 -0.058 0.000 1.229 97 G CA -0.007 45.152 45.100 0.098 0.000 0.843 97 G HN 0.132 nan 8.290 nan 0.000 0.578 98 R N 1.513 121.950 120.500 -0.104 0.000 2.476 98 R HA 0.313 4.653 4.340 -0.000 0.000 0.305 98 R C -2.625 173.477 176.300 -0.329 0.000 0.965 98 R CA -1.489 54.414 56.100 -0.327 0.000 0.867 98 R CB 1.968 32.164 30.300 -0.172 0.000 1.176 98 R HN 0.322 nan 8.270 nan 0.000 0.447 99 P HA -0.140 nan 4.420 nan 0.000 0.264 99 P C -0.313 176.940 177.300 -0.077 0.000 1.173 99 P CA 0.373 63.310 63.100 -0.271 0.000 0.761 99 P CB 0.546 32.058 31.700 -0.312 0.000 0.794 100 R N 1.005 121.526 120.500 0.035 0.000 2.697 100 R HA 0.484 4.824 4.340 -0.000 0.000 0.262 100 R C -0.082 176.211 176.300 -0.012 0.000 1.255 100 R CA -0.809 55.298 56.100 0.011 0.000 1.136 100 R CB -0.383 29.940 30.300 0.038 0.000 1.169 100 R HN 0.286 nan 8.270 nan 0.000 0.594 101 S N -0.718 114.978 115.700 -0.007 0.000 2.576 101 S HA 0.314 4.784 4.470 -0.000 0.000 0.276 101 S C 1.199 175.793 174.600 -0.010 0.000 1.339 101 S CA 0.040 58.232 58.200 -0.013 0.000 1.039 101 S CB 0.969 64.165 63.200 -0.007 0.000 0.902 101 S HN 0.919 nan 8.310 nan 0.000 0.516 102 G N 1.379 110.170 108.800 -0.016 0.000 2.480 102 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.246 102 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.246 102 G C 0.085 174.963 174.900 -0.037 0.000 1.073 102 G CA 0.629 45.719 45.100 -0.017 0.000 0.643 102 G HN 0.815 nan 8.290 nan 0.000 0.525 103 E N 2.179 122.355 120.200 -0.039 0.000 2.414 103 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 103 E C 1.263 177.833 176.600 -0.050 0.000 1.000 103 E CA 0.403 56.766 56.400 -0.062 0.000 0.914 103 E CB 0.323 30.018 29.700 -0.007 0.000 0.948 103 E HN 0.530 nan 8.360 nan 0.000 0.444 104 T N 1.858 116.368 114.554 -0.072 0.000 2.810 104 T HA 0.210 4.560 4.350 -0.000 0.000 0.277 104 T C 1.129 175.848 174.700 0.032 0.000 0.973 104 T CA -0.602 61.481 62.100 -0.028 0.000 0.949 104 T CB 1.271 70.122 68.868 -0.029 0.000 1.075 104 T HN 0.559 nan 8.240 nan 0.000 0.537 105 R N 0.706 121.226 120.500 0.035 0.000 2.097 105 R HA -0.052 4.288 4.340 -0.000 0.000 0.236 105 R C 2.709 179.103 176.300 0.157 0.000 1.135 105 R CA 2.287 58.448 56.100 0.102 0.000 0.934 105 R CB -1.448 28.890 30.300 0.064 0.000 0.846 105 R HN 0.864 nan 8.270 nan 0.000 0.431 106 A N 0.202 123.078 122.820 0.094 0.000 2.024 106 A HA -0.208 4.111 4.320 -0.000 0.000 0.220 106 A C 1.923 179.559 177.584 0.087 0.000 1.164 106 A CA 1.898 53.993 52.037 0.097 0.000 0.643 106 A CB -0.487 18.567 19.000 0.090 0.000 0.806 106 A HN 0.569 nan 8.150 nan 0.000 0.451 107 E N -1.310 118.906 120.200 0.025 0.000 2.028 107 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 107 E C 1.701 178.331 176.600 0.051 0.000 0.984 107 E CA 0.953 57.323 56.400 -0.050 0.000 0.800 107 E CB -0.357 29.146 29.700 -0.328 0.000 0.758 107 E HN 0.644 nan 8.360 nan 0.000 0.448 108 F N 2.545 122.475 119.950 -0.034 0.000 2.050 108 F HA -0.383 4.142 4.527 -0.003 0.000 0.294 108 F C 2.120 177.960 175.800 0.066 0.000 1.113 108 F CA 2.268 60.274 58.000 0.009 0.000 1.225 108 F CB -0.037 38.959 39.000 -0.008 0.000 0.953 108 F HN -0.008 nan 8.300 nan 0.000 0.501 109 E N -0.346 119.817 120.200 -0.062 0.000 2.150 109 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 109 E C 2.444 179.058 176.600 0.024 0.000 0.985 109 E CA 0.815 57.178 56.400 -0.062 0.000 0.814 109 E CB -0.714 29.066 29.700 0.133 0.000 0.752 109 E HN 0.650 nan 8.360 nan 0.000 0.466 110 G N 1.625 110.444 108.800 0.032 0.000 2.432 110 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 110 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 110 G C 1.610 176.508 174.900 -0.004 0.000 1.135 110 G CA 0.653 45.765 45.100 0.021 0.000 0.767 110 G HN 0.112 nan 8.290 nan 0.000 0.550 111 R N 0.134 120.621 120.500 -0.023 0.000 2.062 111 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 111 R C 2.802 179.060 176.300 -0.071 0.000 1.125 111 R CA 1.469 57.548 56.100 -0.035 0.000 0.966 111 R CB -0.343 29.942 30.300 -0.024 0.000 0.861 111 R HN 0.329 nan 8.270 nan 0.000 0.433 112 V N -0.914 118.889 119.914 -0.185 0.000 2.626 112 V HA -0.007 4.113 4.120 -0.000 0.000 0.252 112 V C 2.099 178.255 176.094 0.102 0.000 1.067 112 V CA 1.566 63.814 62.300 -0.086 0.000 1.081 112 V CB -0.646 31.037 31.823 -0.233 0.000 0.686 112 V HN 0.356 nan 8.190 nan 0.000 0.468 113 A N 0.940 123.829 122.820 0.116 0.000 1.841 113 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 113 A C 2.358 180.078 177.584 0.226 0.000 1.199 113 A CA 2.510 54.559 52.037 0.021 0.000 0.621 113 A CB -0.943 17.988 19.000 -0.115 0.000 0.835 113 A HN 0.617 nan 8.150 nan 0.000 0.445 114 K N -0.177 120.308 120.400 0.141 0.000 2.071 114 K HA -0.288 4.032 4.320 -0.000 0.000 0.217 114 K C 1.839 178.530 176.600 0.151 0.000 1.054 114 K CA 2.300 58.674 56.287 0.144 0.000 0.937 114 K CB -0.313 32.194 32.500 0.012 0.000 0.719 114 K HN 0.671 nan 8.250 nan 0.000 0.454 115 E N -0.244 119.990 120.200 0.056 0.000 2.268 115 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 115 E C 1.503 178.075 176.600 -0.046 0.000 0.995 115 E CA 0.871 57.275 56.400 0.007 0.000 0.836 115 E CB 0.146 29.834 29.700 -0.019 0.000 0.763 115 E HN 0.255 nan 8.360 nan 0.000 0.491 116 S N 0.324 115.941 115.700 -0.139 0.000 2.650 116 S HA 0.087 4.557 4.470 -0.000 0.000 0.219 116 S C 0.097 174.282 174.600 -0.692 0.000 0.960 116 S CA 0.009 57.898 58.200 -0.518 0.000 0.925 116 S CB -0.074 62.562 63.200 -0.940 0.000 0.775 116 S HN 0.072 nan 8.310 nan 0.000 0.525 117 F N 2.192 122.041 119.950 -0.169 0.000 2.375 117 F HA 0.358 4.884 4.527 -0.001 0.000 0.333 117 F C 0.597 176.376 175.800 -0.036 0.000 1.104 117 F CA -0.694 57.304 58.000 -0.004 0.000 1.149 117 F CB 0.702 39.761 39.000 0.097 0.000 1.190 117 F HN -0.066 nan 8.300 nan 0.000 0.533 118 D N 2.952 123.488 120.400 0.226 0.000 2.454 118 D HA 0.126 4.766 4.640 -0.000 0.000 0.247 118 D C 0.503 176.923 176.300 0.200 0.000 1.129 118 D CA -0.117 53.969 54.000 0.143 0.000 0.877 118 D CB 0.907 41.737 40.800 0.050 0.000 1.082 118 D HN 0.565 nan 8.370 nan 0.000 0.537 119 E N 2.224 122.545 120.200 0.200 0.000 2.047 119 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 119 E C 1.213 177.959 176.600 0.244 0.000 0.987 119 E CA 0.827 57.387 56.400 0.266 0.000 0.799 119 E CB 0.308 30.136 29.700 0.213 0.000 0.752 119 E HN 0.504 nan 8.360 nan 0.000 0.449 120 E N 1.851 122.247 120.200 0.327 0.000 2.070 120 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 120 E C 1.749 178.352 176.600 0.005 0.000 1.004 120 E CA 1.729 58.252 56.400 0.205 0.000 0.805 120 E CB -0.002 29.835 29.700 0.227 0.000 0.744 120 E HN 0.122 nan 8.360 nan 0.000 0.451 121 K N -0.741 119.671 120.400 0.020 0.000 2.167 121 K HA 0.063 4.383 4.320 -0.000 0.000 0.203 121 K C 2.229 178.806 176.600 -0.039 0.000 1.052 121 K CA 0.740 57.005 56.287 -0.037 0.000 0.956 121 K CB -0.266 32.225 32.500 -0.015 0.000 0.735 121 K HN 0.253 nan 8.250 nan 0.000 0.451 122 G N 1.824 110.646 108.800 0.037 0.000 2.491 122 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 122 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 122 G C 1.318 176.172 174.900 -0.076 0.000 1.180 122 G CA 0.804 45.956 45.100 0.086 0.000 0.774 122 G HN 0.235 nan 8.290 nan 0.000 0.562 123 F N 1.568 121.090 119.950 -0.714 0.000 2.075 123 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 123 F C 2.980 178.523 175.800 -0.427 0.000 1.113 123 F CA 2.011 59.569 58.000 -0.737 0.000 1.218 123 F CB -0.813 37.593 39.000 -0.990 0.000 0.984 123 F HN 0.247 nan 8.300 nan 0.000 0.472 124 Q N -0.375 119.065 119.800 -0.601 0.000 2.096 124 Q HA -0.321 4.019 4.340 -0.000 0.000 0.208 124 Q C 2.334 178.056 176.000 -0.464 0.000 0.993 124 Q CA 2.238 57.680 55.803 -0.601 0.000 0.862 124 Q CB -0.397 28.125 28.738 -0.360 0.000 0.915 124 Q HN 0.223 nan 8.270 nan 0.000 0.416 125 R N 0.760 121.056 120.500 -0.339 0.000 2.073 125 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 125 R C 2.008 177.967 176.300 -0.568 0.000 1.134 125 R CA 1.759 57.630 56.100 -0.381 0.000 0.952 125 R CB -0.898 29.239 30.300 -0.271 0.000 0.850 125 R HN 0.278 nan 8.270 nan 0.000 0.433 126 A N 0.637 123.210 122.820 -0.411 0.000 1.917 126 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 126 A C 2.272 179.668 177.584 -0.313 0.000 1.182 126 A CA 1.831 53.693 52.037 -0.291 0.000 0.633 126 A CB -0.554 18.548 19.000 0.170 0.000 0.819 126 A HN 0.392 nan 8.150 nan 0.000 0.448 127 R N -0.794 119.451 120.500 -0.425 0.000 2.075 127 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 127 R C 2.177 178.286 176.300 -0.318 0.000 1.126 127 R CA 1.668 57.504 56.100 -0.439 0.000 0.963 127 R CB -0.250 29.609 30.300 -0.735 0.000 0.858 127 R HN 0.708 nan 8.270 nan 0.000 0.435 128 E N -0.243 119.753 120.200 -0.341 0.000 2.072 128 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 128 E C 2.008 178.482 176.600 -0.211 0.000 0.985 128 E CA 1.233 57.482 56.400 -0.252 0.000 0.801 128 E CB 0.080 29.631 29.700 -0.248 0.000 0.750 128 E HN 0.059 nan 8.360 nan 0.000 0.452 129 V N 1.517 121.252 119.914 -0.298 0.000 2.287 129 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 129 V C 2.367 178.440 176.094 -0.035 0.000 1.053 129 V CA 1.876 64.067 62.300 -0.182 0.000 1.027 129 V CB -0.967 30.648 31.823 -0.347 0.000 0.646 129 V HN 0.341 nan 8.190 nan 0.000 0.447 130 A N -0.265 122.507 122.820 -0.079 0.000 1.917 130 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 130 A C 2.573 180.141 177.584 -0.026 0.000 1.182 130 A CA 2.559 54.564 52.037 -0.054 0.000 0.633 130 A CB -0.992 17.947 19.000 -0.102 0.000 0.819 130 A HN 0.514 nan 8.150 nan 0.000 0.448 131 S N -0.694 114.974 115.700 -0.053 0.000 2.359 131 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 131 S C 1.935 176.543 174.600 0.013 0.000 1.039 131 S CA 1.959 60.143 58.200 -0.027 0.000 1.042 131 S CB -0.720 62.445 63.200 -0.058 0.000 0.915 131 S HN 0.380 nan 8.310 nan 0.000 0.439 132 V N 2.637 122.558 119.914 0.012 0.000 2.219 132 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 132 V C 2.549 178.710 176.094 0.111 0.000 1.053 132 V CA 2.584 64.915 62.300 0.051 0.000 1.009 132 V CB -0.871 30.983 31.823 0.052 0.000 0.636 132 V HN 0.553 nan 8.190 nan 0.000 0.445 133 M N -0.041 119.663 119.600 0.173 0.000 2.106 133 M HA -0.271 4.209 4.480 -0.000 0.000 0.259 133 M C 2.016 178.494 176.300 0.297 0.000 1.068 133 M CA 2.402 57.885 55.300 0.306 0.000 1.100 133 M CB -0.948 31.885 32.600 0.389 0.000 1.351 133 M HN 0.458 nan 8.290 nan 0.000 0.404 134 N N 0.024 118.830 118.700 0.176 0.000 2.043 134 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 134 N C 1.722 177.298 175.510 0.110 0.000 1.037 134 N CA 1.461 54.589 53.050 0.129 0.000 0.851 134 N CB -0.136 38.388 38.487 0.062 0.000 1.027 134 N HN 0.262 nan 8.380 nan 0.000 0.422 135 R N 0.480 121.031 120.500 0.085 0.000 2.096 135 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 135 R C 2.171 178.532 176.300 0.101 0.000 1.139 135 R CA 1.417 57.562 56.100 0.075 0.000 0.952 135 R CB -0.476 29.855 30.300 0.052 0.000 0.854 135 R HN 0.246 nan 8.270 nan 0.000 0.436 136 A N 1.145 124.045 122.820 0.133 0.000 2.186 136 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 136 A C 1.990 179.727 177.584 0.255 0.000 1.159 136 A CA 1.398 53.529 52.037 0.157 0.000 0.680 136 A CB -0.486 18.573 19.000 0.099 0.000 0.787 136 A HN 0.498 nan 8.150 nan 0.000 0.467 137 L N -3.612 117.752 121.223 0.234 0.000 2.685 137 L HA 0.296 4.636 4.340 -0.000 0.000 0.235 137 L C -0.339 176.561 176.870 0.049 0.000 1.070 137 L CA -0.257 54.679 54.840 0.160 0.000 0.888 137 L CB -0.216 41.885 42.059 0.070 0.000 1.203 137 L HN -0.009 nan 8.230 nan 0.000 0.499 138 E N 2.400 122.632 120.200 0.055 0.000 2.480 138 E HA -0.105 4.245 4.350 -0.000 0.000 0.258 138 E C -0.133 176.479 176.600 0.021 0.000 0.984 138 E CA 0.752 57.164 56.400 0.020 0.000 0.930 138 E CB 0.325 30.044 29.700 0.033 0.000 0.936 138 E HN 0.501 nan 8.360 nan 0.000 0.466 139 N N -0.240 118.447 118.700 -0.022 0.000 2.895 139 N HA -0.276 4.464 4.740 -0.000 0.000 0.237 139 N C -0.294 175.260 175.510 0.074 0.000 0.934 139 N CA 1.022 54.092 53.050 0.032 0.000 0.984 139 N CB -0.413 38.143 38.487 0.115 0.000 1.089 139 N HN 0.662 nan 8.380 nan 0.000 0.604 140 A N -0.317 122.524 122.820 0.035 0.000 2.425 140 A HA 0.248 4.568 4.320 -0.000 0.000 0.249 140 A C 0.515 178.049 177.584 -0.082 0.000 1.084 140 A CA 0.263 52.349 52.037 0.080 0.000 0.781 140 A CB 0.227 19.305 19.000 0.130 0.000 1.019 140 A HN 0.492 nan 8.150 nan 0.000 0.490 141 H N 0.537 119.653 119.070 0.078 0.000 2.893 141 H HA 0.115 4.671 4.556 0.000 0.000 0.270 141 H C -0.684 174.689 175.328 0.075 0.000 1.095 141 H CA 0.329 56.417 56.048 0.066 0.000 1.186 141 H CB 0.785 30.573 29.762 0.044 0.000 1.562 141 H HN 0.905 nan 8.280 nan 0.000 0.536 142 D N 0.017 120.525 120.400 0.182 0.000 2.570 142 D HA 0.023 4.663 4.640 -0.000 0.000 0.244 142 D C 0.511 176.928 176.300 0.195 0.000 1.178 142 D CA -0.576 53.521 54.000 0.162 0.000 0.881 142 D CB 2.395 43.265 40.800 0.117 0.000 1.453 142 D HN -0.003 nan 8.370 nan 0.000 0.447 143 E N 0.664 121.002 120.200 0.230 0.000 2.051 143 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 143 E C 1.599 178.322 176.600 0.204 0.000 0.991 143 E CA 1.577 58.129 56.400 0.253 0.000 0.799 143 E CB 0.062 29.913 29.700 0.252 0.000 0.748 143 E HN 0.510 nan 8.360 nan 0.000 0.449 144 S N 1.460 117.235 115.700 0.125 0.000 2.380 144 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 144 S C 2.268 176.902 174.600 0.056 0.000 1.050 144 S CA 1.585 59.825 58.200 0.066 0.000 1.100 144 S CB -0.824 62.403 63.200 0.044 0.000 0.984 144 S HN 0.477 nan 8.310 nan 0.000 0.434 145 A N 0.856 123.725 122.820 0.081 0.000 2.024 145 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 145 A C 1.995 179.636 177.584 0.094 0.000 1.164 145 A CA 1.779 53.865 52.037 0.081 0.000 0.643 145 A CB -1.045 18.017 19.000 0.102 0.000 0.806 145 A HN 0.677 nan 8.150 nan 0.000 0.451 146 Y N 0.514 120.828 120.300 0.022 0.000 2.145 146 Y HA -0.174 4.375 4.550 -0.000 0.000 0.286 146 Y C 1.831 177.742 175.900 0.018 0.000 1.145 146 Y CA 1.824 59.925 58.100 0.001 0.000 1.148 146 Y CB -0.434 37.994 38.460 -0.054 0.000 0.981 146 Y HN 0.210 nan 8.280 nan 0.000 0.507 147 L N 0.499 121.528 121.223 -0.323 0.000 1.994 147 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 147 L C 2.204 178.981 176.870 -0.156 0.000 1.071 147 L CA 2.079 56.719 54.840 -0.333 0.000 0.745 147 L CB -0.886 41.077 42.059 -0.160 0.000 0.892 147 L HN 0.388 nan 8.230 nan 0.000 0.431 148 D N -1.749 118.598 120.400 -0.088 0.000 2.348 148 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 148 D C 1.630 177.916 176.300 -0.024 0.000 0.970 148 D CA 0.628 54.601 54.000 -0.044 0.000 0.889 148 D CB -0.473 40.310 40.800 -0.028 0.000 0.912 148 D HN 0.254 nan 8.370 nan 0.000 0.524 149 N N -0.433 118.248 118.700 -0.031 0.000 2.244 149 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 149 N C 1.479 176.976 175.510 -0.021 0.000 1.016 149 N CA 0.507 53.552 53.050 -0.010 0.000 0.866 149 N CB 0.044 38.543 38.487 0.020 0.000 0.980 149 N HN 0.177 nan 8.380 nan 0.000 0.430 150 L N 1.944 123.113 121.223 -0.089 0.000 2.034 150 L HA -0.041 4.299 4.340 -0.000 0.000 0.203 150 L C 2.291 179.197 176.870 0.060 0.000 1.074 150 L CA 1.709 56.511 54.840 -0.062 0.000 0.748 150 L CB -0.811 41.066 42.059 -0.305 0.000 0.905 150 L HN -0.118 nan 8.230 nan 0.000 0.439 151 K N -0.027 120.439 120.400 0.110 0.000 2.052 151 K HA -0.331 3.989 4.320 -0.000 0.000 0.215 151 K C 2.259 178.905 176.600 0.077 0.000 1.053 151 K CA 2.355 58.729 56.287 0.145 0.000 0.934 151 K CB -0.266 32.293 32.500 0.097 0.000 0.717 151 K HN 0.213 nan 8.250 nan 0.000 0.450 152 K N 1.052 121.478 120.400 0.042 0.000 2.020 152 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 152 K C 1.876 178.492 176.600 0.028 0.000 1.050 152 K CA 2.357 58.661 56.287 0.029 0.000 0.929 152 K CB -0.275 32.236 32.500 0.018 0.000 0.714 152 K HN 0.499 nan 8.250 nan 0.000 0.443 153 E N -0.363 119.855 120.200 0.030 0.000 2.427 153 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 153 E C 1.583 178.196 176.600 0.022 0.000 1.028 153 E CA 0.437 56.851 56.400 0.024 0.000 0.864 153 E CB -0.020 29.693 29.700 0.022 0.000 0.813 153 E HN 0.152 nan 8.360 nan 0.000 0.514 154 L N 1.409 122.655 121.223 0.039 0.000 2.007 154 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 154 L C 2.608 179.486 176.870 0.014 0.000 1.073 154 L CA 1.992 56.848 54.840 0.027 0.000 0.744 154 L CB -1.423 40.670 42.059 0.057 0.000 0.898 154 L HN 0.330 nan 8.230 nan 0.000 0.435 155 A N -0.029 122.809 122.820 0.029 0.000 1.917 155 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 155 A C 2.036 179.625 177.584 0.007 0.000 1.182 155 A CA 2.078 54.126 52.037 0.018 0.000 0.633 155 A CB -0.815 18.200 19.000 0.025 0.000 0.819 155 A HN 0.568 nan 8.150 nan 0.000 0.448 156 N N 0.093 118.797 118.700 0.008 0.000 2.192 156 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 156 N C 1.515 177.021 175.510 -0.007 0.000 1.013 156 N CA 1.475 54.526 53.050 0.001 0.000 0.863 156 N CB -0.681 37.807 38.487 0.002 0.000 0.990 156 N HN 0.513 nan 8.380 nan 0.000 0.430 157 G N 0.716 109.509 108.800 -0.011 0.000 3.233 157 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.227 157 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.227 157 G C -0.228 174.658 174.900 -0.024 0.000 1.175 157 G CA -0.429 44.658 45.100 -0.021 0.000 0.781 157 G HN 0.253 nan 8.290 nan 0.000 0.542 158 N N 1.574 120.264 118.700 -0.017 0.000 2.666 158 N HA -0.173 4.567 4.740 -0.000 0.000 0.274 158 N C -1.069 174.424 175.510 -0.029 0.000 1.043 158 N CA 1.095 54.135 53.050 -0.017 0.000 0.782 158 N CB -0.919 37.559 38.487 -0.015 0.000 0.912 158 N HN 0.387 nan 8.380 nan 0.000 0.556 159 D N -0.231 120.149 120.400 -0.034 0.000 2.233 159 D HA 0.449 5.089 4.640 -0.000 0.000 0.240 159 D C 0.912 177.176 176.300 -0.061 0.000 1.074 159 D CA -0.226 53.738 54.000 -0.059 0.000 0.838 159 D CB 1.377 42.125 40.800 -0.086 0.000 1.124 159 D HN 0.336 nan 8.370 nan 0.000 0.475 160 A N 4.160 126.943 122.820 -0.061 0.000 2.178 160 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 160 A C 1.932 179.463 177.584 -0.088 0.000 1.157 160 A CA 0.451 52.457 52.037 -0.051 0.000 0.689 160 A CB -0.247 18.730 19.000 -0.038 0.000 0.787 160 A HN 0.592 nan 8.150 nan 0.000 0.465 161 L N -0.141 120.972 121.223 -0.183 0.000 2.081 161 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 161 L C 2.440 179.161 176.870 -0.248 0.000 1.080 161 L CA 2.139 56.736 54.840 -0.405 0.000 0.754 161 L CB -0.917 40.769 42.059 -0.622 0.000 0.893 161 L HN 0.544 nan 8.230 nan 0.000 0.433 162 R N 0.774 121.241 120.500 -0.055 0.000 2.190 162 R HA -0.243 4.097 4.340 -0.000 0.000 0.255 162 R C 1.369 177.799 176.300 0.215 0.000 1.143 162 R CA 2.314 58.483 56.100 0.115 0.000 0.965 162 R CB -0.880 29.456 30.300 0.059 0.000 0.889 162 R HN 0.524 nan 8.270 nan 0.000 0.448 163 N N 0.979 119.750 118.700 0.119 0.000 2.268 163 N HA 0.003 4.743 4.740 -0.000 0.000 0.204 163 N C -0.576 175.054 175.510 0.199 0.000 1.124 163 N CA 0.029 53.169 53.050 0.150 0.000 0.838 163 N CB 0.184 38.716 38.487 0.074 0.000 0.994 163 N HN 0.287 nan 8.380 nan 0.000 0.489 164 E N 1.356 121.719 120.200 0.272 0.000 2.436 164 E HA -0.069 4.281 4.350 -0.000 0.000 0.262 164 E C 0.167 176.995 176.600 0.380 0.000 1.063 164 E CA 0.134 56.710 56.400 0.293 0.000 0.944 164 E CB 0.858 30.709 29.700 0.252 0.000 0.950 164 E HN 0.178 nan 8.360 nan 0.000 0.444 165 D N 0.881 121.422 120.400 0.234 0.000 2.506 165 D HA -0.068 4.572 4.640 -0.000 0.000 0.234 165 D C 0.657 177.074 176.300 0.194 0.000 1.143 165 D CA 0.405 54.503 54.000 0.163 0.000 0.871 165 D CB 0.901 41.763 40.800 0.103 0.000 1.190 165 D HN 0.405 nan 8.370 nan 0.000 0.459 166 A N 5.046 127.882 122.820 0.027 0.000 2.125 166 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 166 A C 1.921 179.537 177.584 0.053 0.000 1.156 166 A CA 0.988 52.982 52.037 -0.072 0.000 0.671 166 A CB -0.112 18.782 19.000 -0.178 0.000 0.794 166 A HN 0.668 nan 8.150 nan 0.000 0.459 167 R N 0.631 121.178 120.500 0.079 0.000 2.317 167 R HA 0.081 4.421 4.340 -0.000 0.000 0.208 167 R C 0.637 177.003 176.300 0.111 0.000 0.914 167 R CA 0.494 56.644 56.100 0.083 0.000 1.060 167 R CB -0.061 30.272 30.300 0.054 0.000 1.015 167 R HN 0.606 nan 8.270 nan 0.000 0.498 168 S N 1.075 116.877 115.700 0.169 0.000 2.576 168 S HA 0.076 4.546 4.470 -0.000 0.000 0.272 168 S C -1.711 172.976 174.600 0.145 0.000 1.352 168 S CA -1.108 57.191 58.200 0.165 0.000 1.021 168 S CB 0.836 64.181 63.200 0.241 0.000 0.887 168 S HN -0.194 nan 8.310 nan 0.000 0.542 169 P HA -0.192 nan 4.420 nan 0.000 0.217 169 P C 1.178 178.546 177.300 0.114 0.000 1.158 169 P CA 1.323 64.477 63.100 0.089 0.000 0.887 169 P CB -0.125 31.608 31.700 0.055 0.000 0.792 170 F N -1.670 118.281 119.950 0.002 0.000 2.102 170 F HA -0.195 4.332 4.527 0.000 0.000 0.298 170 F C 2.232 178.018 175.800 -0.024 0.000 1.105 170 F CA 1.556 59.533 58.000 -0.038 0.000 1.239 170 F CB -0.927 37.992 39.000 -0.134 0.000 0.991 170 F HN -0.104 nan 8.300 nan 0.000 0.474 171 Y N -0.115 120.110 120.300 -0.124 0.000 2.314 171 Y HA -0.121 4.429 4.550 0.000 0.000 0.294 171 Y C 2.842 178.660 175.900 -0.136 0.000 1.119 171 Y CA 0.965 58.927 58.100 -0.230 0.000 1.179 171 Y CB -0.435 38.008 38.460 -0.028 0.000 1.025 171 Y HN 0.176 nan 8.280 nan 0.000 0.541 172 S N 0.071 115.828 115.700 0.095 0.000 2.547 172 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 172 S C 1.982 176.552 174.600 -0.050 0.000 0.980 172 S CA 0.566 58.783 58.200 0.027 0.000 0.941 172 S CB -0.438 62.791 63.200 0.048 0.000 0.763 172 S HN 0.352 nan 8.310 nan 0.000 0.532 173 A N 1.657 124.439 122.820 -0.064 0.000 1.972 173 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 173 A C 2.206 179.665 177.584 -0.208 0.000 1.169 173 A CA 1.205 53.225 52.037 -0.028 0.000 0.635 173 A CB -0.634 18.440 19.000 0.123 0.000 0.810 173 A HN 0.583 nan 8.150 nan 0.000 0.446 174 L N -1.100 119.757 121.223 -0.610 0.000 2.049 174 L HA -0.108 4.232 4.340 -0.000 0.000 0.203 174 L C 2.803 179.066 176.870 -1.011 0.000 1.074 174 L CA 1.541 55.645 54.840 -1.228 0.000 0.749 174 L CB -0.434 40.604 42.059 -1.702 0.000 0.907 174 L HN 0.528 nan 8.230 nan 0.000 0.439 175 R N 0.221 120.309 120.500 -0.688 0.000 2.119 175 R HA -0.237 4.103 4.340 -0.000 0.000 0.246 175 R C 1.746 178.031 176.300 -0.026 0.000 1.146 175 R CA 2.227 58.155 56.100 -0.288 0.000 0.962 175 R CB -0.257 29.994 30.300 -0.081 0.000 0.863 175 R HN 0.433 nan 8.270 nan 0.000 0.442 176 N N 0.197 118.850 118.700 -0.078 0.000 2.331 176 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 176 N C -0.049 175.482 175.510 0.036 0.000 1.019 176 N CA 1.086 54.141 53.050 0.008 0.000 0.881 176 N CB -0.414 38.080 38.487 0.012 0.000 0.972 176 N HN 0.183 nan 8.380 nan 0.000 0.435 177 T N 2.803 117.357 114.554 0.000 0.000 2.800 177 T HA -0.009 4.341 4.350 -0.000 0.000 0.283 177 T C -1.490 173.283 174.700 0.122 0.000 0.999 177 T CA -0.812 61.332 62.100 0.074 0.000 1.176 177 T CB 0.940 69.851 68.868 0.071 0.000 0.973 177 T HN 0.118 nan 8.240 nan 0.000 0.519 178 P HA -0.172 nan 4.420 nan 0.000 0.214 178 P C 1.842 179.200 177.300 0.097 0.000 1.163 178 P CA 1.261 64.427 63.100 0.110 0.000 0.889 178 P CB -0.107 31.670 31.700 0.128 0.000 0.790 179 S N -1.674 114.099 115.700 0.121 0.000 2.469 179 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 179 S C 1.790 176.406 174.600 0.025 0.000 0.998 179 S CA 0.631 58.878 58.200 0.078 0.000 0.957 179 S CB -1.683 61.526 63.200 0.017 0.000 0.764 179 S HN 0.075 nan 8.310 nan 0.000 0.514 180 F N 2.793 122.658 119.950 -0.143 0.000 2.259 180 F HA 0.146 4.673 4.527 0.000 0.000 0.298 180 F C 1.943 177.527 175.800 -0.360 0.000 1.088 180 F CA 1.018 58.884 58.000 -0.223 0.000 1.358 180 F CB -0.157 38.706 39.000 -0.229 0.000 1.040 180 F HN 0.103 nan 8.300 nan 0.000 0.505 181 K N -0.129 120.000 120.400 -0.451 0.000 2.314 181 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 181 K C 0.380 176.728 176.600 -0.420 0.000 1.045 181 K CA 0.159 55.966 56.287 -0.801 0.000 0.988 181 K CB -0.193 32.093 32.500 -0.357 0.000 0.783 181 K HN 0.017 nan 8.250 nan 0.000 0.484 182 E N 2.157 122.243 120.200 -0.191 0.000 2.905 182 E HA -0.136 4.214 4.350 -0.000 0.000 0.240 182 E C 0.771 177.324 176.600 -0.079 0.000 0.990 182 E CA 0.246 56.605 56.400 -0.068 0.000 0.954 182 E CB 0.239 29.949 29.700 0.016 0.000 0.908 182 E HN 0.072 nan 8.360 nan 0.000 0.532 183 R N 3.318 123.799 120.500 -0.031 0.000 2.139 183 R HA -0.259 4.081 4.340 -0.000 0.000 0.243 183 R C 1.107 177.407 176.300 0.001 0.000 1.145 183 R CA 2.211 58.302 56.100 -0.014 0.000 0.976 183 R CB -0.027 30.281 30.300 0.014 0.000 0.866 183 R HN 0.644 nan 8.270 nan 0.000 0.449 184 N N -1.738 116.979 118.700 0.028 0.000 2.422 184 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 184 N C 0.155 175.716 175.510 0.086 0.000 1.080 184 N CA 0.680 53.766 53.050 0.061 0.000 0.893 184 N CB 0.789 39.324 38.487 0.079 0.000 0.973 184 N HN 0.166 nan 8.380 nan 0.000 0.456 185 G N -2.142 106.694 108.800 0.059 0.000 2.739 185 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 185 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 185 G C 0.235 175.100 174.900 -0.058 0.000 1.444 185 G CA -0.375 44.750 45.100 0.041 0.000 1.144 185 G HN 0.440 nan 8.290 nan 0.000 0.550 186 G N 2.271 111.022 108.800 -0.082 0.000 4.686 186 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 186 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 186 G C 0.890 175.663 174.900 -0.212 0.000 1.589 186 G CA 0.747 45.766 45.100 -0.135 0.000 1.172 186 G HN 2.049 nan 8.290 nan 0.000 0.660 187 N N 0.563 119.100 118.700 -0.272 0.000 2.741 187 N HA -0.302 4.438 4.740 -0.000 0.000 0.251 187 N C 0.678 176.058 175.510 -0.216 0.000 1.112 187 N CA 1.402 54.328 53.050 -0.208 0.000 0.750 187 N CB -1.209 37.237 38.487 -0.069 0.000 1.119 187 N HN 1.288 nan 8.380 nan 0.000 0.561 188 H N -2.419 116.222 119.070 -0.714 0.000 3.080 188 H HA -0.180 4.376 4.556 -0.000 0.000 0.254 188 H C -0.433 174.642 175.328 -0.422 0.000 1.179 188 H CA 1.544 57.026 56.048 -0.943 0.000 1.144 188 H CB -1.519 27.942 29.762 -0.503 0.000 1.261 188 H HN 0.515 nan 8.280 nan 0.000 0.333 189 D N 0.854 121.161 120.400 -0.154 0.000 2.392 189 D HA 0.198 4.838 4.640 -0.000 0.000 0.228 189 D C -1.686 174.656 176.300 0.071 0.000 1.074 189 D CA -2.277 51.730 54.000 0.012 0.000 0.838 189 D CB 1.629 42.437 40.800 0.014 0.000 1.067 189 D HN -0.024 nan 8.370 nan 0.000 0.511 190 P HA -0.167 nan 4.420 nan 0.000 0.216 190 P C 1.209 178.478 177.300 -0.052 0.000 1.153 190 P CA 1.368 64.487 63.100 0.031 0.000 0.858 190 P CB 0.107 31.781 31.700 -0.044 0.000 0.789 191 S N -1.416 114.214 115.700 -0.117 0.000 2.595 191 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 191 S C 1.620 176.173 174.600 -0.079 0.000 0.974 191 S CA 0.455 58.574 58.200 -0.136 0.000 0.942 191 S CB -0.757 62.251 63.200 -0.320 0.000 0.766 191 S HN 0.087 nan 8.310 nan 0.000 0.536 192 R N -0.223 120.247 120.500 -0.050 0.000 2.237 192 R HA 0.311 4.651 4.340 -0.000 0.000 0.195 192 R C 0.350 176.627 176.300 -0.037 0.000 0.956 192 R CA 0.183 56.263 56.100 -0.033 0.000 1.029 192 R CB -0.120 30.159 30.300 -0.035 0.000 0.972 192 R HN 0.469 nan 8.270 nan 0.000 0.493 193 M N 0.920 120.515 119.600 -0.009 0.000 2.197 193 M HA 0.268 4.748 4.480 -0.000 0.000 0.305 193 M C 0.057 176.388 176.300 0.052 0.000 1.162 193 M CA -0.035 55.276 55.300 0.018 0.000 1.099 193 M CB 0.420 33.055 32.600 0.058 0.000 1.430 193 M HN -0.244 nan 8.290 nan 0.000 0.481 194 K N 0.234 120.688 120.400 0.090 0.000 2.535 194 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 194 K C -1.584 174.995 176.600 -0.034 0.000 0.942 194 K CA -0.433 55.885 56.287 0.052 0.000 0.798 194 K CB 2.021 34.526 32.500 0.008 0.000 1.267 194 K HN 0.819 nan 8.250 nan 0.000 0.434 195 A N 2.464 125.180 122.820 -0.174 0.000 2.340 195 A HA 0.630 4.950 4.320 -0.000 0.000 0.268 195 A C -0.460 176.950 177.584 -0.289 0.000 1.100 195 A CA -0.403 51.296 52.037 -0.564 0.000 0.803 195 A CB 0.694 19.314 19.000 -0.633 0.000 1.043 195 A HN 0.677 nan 8.150 nan 0.000 0.488 196 V N -0.068 119.661 119.914 -0.308 0.000 2.888 196 V HA 0.759 4.879 4.120 -0.000 0.000 0.309 196 V C -0.717 175.260 176.094 -0.195 0.000 1.114 196 V CA -0.742 61.442 62.300 -0.194 0.000 0.940 196 V CB 1.352 33.090 31.823 -0.141 0.000 1.021 196 V HN 0.712 nan 8.190 nan 0.000 0.426 197 I N 4.755 125.241 120.570 -0.141 0.000 2.460 197 I HA 0.697 4.867 4.170 -0.000 0.000 0.298 197 I C -0.590 175.390 176.117 -0.228 0.000 0.989 197 I CA -0.690 60.535 61.300 -0.124 0.000 1.173 197 I CB 1.809 39.801 38.000 -0.012 0.000 1.338 197 I HN 0.922 nan 8.210 nan 0.000 0.456 198 Y N 2.904 123.119 120.300 -0.141 0.000 2.576 198 Y HA 0.771 5.321 4.550 -0.000 0.000 0.346 198 Y C -0.510 175.423 175.900 0.055 0.000 1.018 198 Y CA -1.158 56.895 58.100 -0.079 0.000 1.050 198 Y CB 1.457 39.959 38.460 0.070 0.000 1.280 198 Y HN 0.433 nan 8.280 nan 0.000 0.474 199 S N 1.582 117.410 115.700 0.214 0.000 2.578 199 S HA 0.555 5.025 4.470 -0.000 0.000 0.301 199 S C -1.347 173.263 174.600 0.017 0.000 1.091 199 S CA -0.911 57.203 58.200 -0.144 0.000 1.032 199 S CB 1.294 64.147 63.200 -0.578 0.000 1.064 199 S HN 0.757 nan 8.310 nan 0.000 0.508 200 K N 2.336 122.661 120.400 -0.126 0.000 2.450 200 K HA 0.337 4.657 4.320 -0.000 0.000 0.257 200 K C -1.304 175.243 176.600 -0.089 0.000 0.953 200 K CA -0.469 55.663 56.287 -0.258 0.000 0.844 200 K CB 0.638 32.900 32.500 -0.396 0.000 1.103 200 K HN 0.843 nan 8.250 nan 0.000 0.429 201 H N 3.528 122.489 119.070 -0.182 0.000 2.487 201 H HA 0.408 4.964 4.556 0.001 0.000 0.333 201 H C -0.433 174.663 175.328 -0.386 0.000 1.114 201 H CA -0.580 55.222 56.048 -0.411 0.000 1.310 201 H CB 0.781 30.089 29.762 -0.758 0.000 1.462 201 H HN 0.516 nan 8.280 nan 0.000 0.516 202 F N -0.573 119.242 119.950 -0.225 0.000 3.169 202 F HA 0.320 4.848 4.527 0.002 0.000 0.325 202 F C -2.112 173.836 175.800 0.247 0.000 1.175 202 F CA -1.514 56.497 58.000 0.018 0.000 0.887 202 F CB 1.248 40.152 39.000 -0.160 0.000 1.457 202 F HN 0.496 nan 8.300 nan 0.000 0.496 203 W N 2.353 123.755 121.300 0.170 0.000 2.632 203 W HA 0.438 5.097 4.660 -0.002 0.000 0.328 203 W C 0.314 176.854 176.519 0.034 0.000 1.044 203 W CA -0.326 57.022 57.345 0.006 0.000 1.225 203 W CB 2.537 32.032 29.460 0.059 0.000 1.396 203 W HN 0.859 nan 8.180 nan 0.000 0.499 204 S N 2.311 117.444 115.700 -0.945 0.000 2.470 204 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 204 S C 1.114 175.543 174.600 -0.285 0.000 1.006 204 S CA 0.739 58.702 58.200 -0.396 0.000 0.934 204 S CB 0.079 63.008 63.200 -0.452 0.000 0.778 204 S HN 0.587 nan 8.310 nan 0.000 0.517 205 G N 1.214 109.535 108.800 -0.798 0.000 3.939 205 G HA2 0.353 4.313 3.960 -0.000 0.000 0.268 205 G HA3 0.353 4.313 3.960 -0.000 0.000 0.268 205 G C 0.205 175.289 174.900 0.305 0.000 1.172 205 G CA -0.581 44.454 45.100 -0.108 0.000 1.614 205 G HN 0.514 nan 8.290 nan 0.000 0.639 206 Q N 0.174 120.142 119.800 0.281 0.000 2.247 206 Q HA 0.062 4.402 4.340 -0.000 0.000 0.205 206 Q C -0.289 175.837 176.000 0.210 0.000 0.896 206 Q CA -0.148 55.843 55.803 0.314 0.000 0.950 206 Q CB 0.717 29.655 28.738 0.333 0.000 1.054 206 Q HN 0.343 nan 8.270 nan 0.000 0.482 207 D N 0.529 121.031 120.400 0.170 0.000 2.373 207 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 207 D C 0.491 176.851 176.300 0.100 0.000 1.091 207 D CA -0.220 53.849 54.000 0.115 0.000 0.840 207 D CB 0.929 41.779 40.800 0.083 0.000 1.060 207 D HN -0.007 nan 8.370 nan 0.000 0.502 208 R N 1.700 122.251 120.500 0.086 0.000 2.152 208 R HA -0.059 4.280 4.340 -0.000 0.000 0.232 208 R C 1.465 177.802 176.300 0.061 0.000 1.117 208 R CA 0.852 56.996 56.100 0.073 0.000 0.981 208 R CB 0.242 30.580 30.300 0.063 0.000 0.870 208 R HN 0.230 nan 8.270 nan 0.000 0.451 209 S N -0.114 115.619 115.700 0.055 0.000 2.603 209 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 209 S C 0.499 175.127 174.600 0.048 0.000 0.972 209 S CA 0.467 58.693 58.200 0.045 0.000 0.935 209 S CB 0.130 63.351 63.200 0.035 0.000 0.769 209 S HN 0.427 nan 8.310 nan 0.000 0.536 210 S N 0.792 116.529 115.700 0.062 0.000 2.690 210 S HA 0.618 5.088 4.470 -0.000 0.000 0.291 210 S C 0.169 174.814 174.600 0.076 0.000 1.138 210 S CA -0.682 57.557 58.200 0.067 0.000 1.013 210 S CB 1.571 64.816 63.200 0.075 0.000 1.053 210 S HN 0.180 nan 8.310 nan 0.000 0.539 211 S N 0.783 116.529 115.700 0.077 0.000 2.587 211 S HA 0.377 4.847 4.470 -0.000 0.000 0.260 211 S C 1.452 176.119 174.600 0.111 0.000 1.353 211 S CA -0.125 58.127 58.200 0.086 0.000 0.995 211 S CB 0.046 63.294 63.200 0.082 0.000 0.912 211 S HN 1.388 nan 8.310 nan 0.000 0.568 212 A N 1.501 124.388 122.820 0.112 0.000 1.929 212 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 212 A C 1.750 179.452 177.584 0.197 0.000 1.176 212 A CA 1.492 53.607 52.037 0.130 0.000 0.628 212 A CB -0.901 18.163 19.000 0.107 0.000 0.816 212 A HN 0.973 nan 8.150 nan 0.000 0.444 213 D N -0.043 120.494 120.400 0.228 0.000 2.317 213 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 213 D C 1.518 178.014 176.300 0.328 0.000 0.966 213 D CA 1.042 55.260 54.000 0.363 0.000 0.876 213 D CB -0.323 40.675 40.800 0.330 0.000 0.927 213 D HN 0.448 nan 8.370 nan 0.000 0.519 214 K N 0.220 120.749 120.400 0.215 0.000 1.985 214 K HA -0.005 4.315 4.320 -0.000 0.000 0.210 214 K C 2.361 179.118 176.600 0.262 0.000 1.047 214 K CA 0.818 57.218 56.287 0.188 0.000 0.932 214 K CB 0.055 32.626 32.500 0.118 0.000 0.716 214 K HN -0.051 nan 8.250 nan 0.000 0.439 215 R N 1.340 121.993 120.500 0.256 0.000 2.103 215 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 215 R C 1.975 178.477 176.300 0.336 0.000 1.142 215 R CA 1.608 57.907 56.100 0.332 0.000 0.960 215 R CB -0.292 30.121 30.300 0.188 0.000 0.858 215 R HN 0.285 nan 8.270 nan 0.000 0.439 216 K N -1.253 119.227 120.400 0.134 0.000 2.314 216 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 216 K C 1.265 177.623 176.600 -0.405 0.000 1.045 216 K CA 0.907 57.036 56.287 -0.263 0.000 0.988 216 K CB 0.256 32.469 32.500 -0.478 0.000 0.783 216 K HN 0.267 nan 8.250 nan 0.000 0.484 217 Y N -0.430 120.095 120.300 0.376 0.000 2.423 217 Y HA 0.252 4.803 4.550 0.001 0.000 0.257 217 Y C 0.688 176.721 175.900 0.222 0.000 1.087 217 Y CA -0.153 58.138 58.100 0.318 0.000 1.258 217 Y CB 1.943 40.505 38.460 0.170 0.000 1.237 217 Y HN 0.068 nan 8.280 nan 0.000 0.517 218 G N 0.750 109.680 108.800 0.217 0.000 2.428 218 G HA2 0.006 3.966 3.960 -0.000 0.000 0.681 218 G HA3 0.006 3.966 3.960 -0.000 0.000 0.681 218 G C -2.231 172.585 174.900 -0.139 0.000 1.340 218 G CA -1.002 43.915 45.100 -0.305 0.000 0.915 218 G HN -0.055 nan 8.290 nan 0.000 0.645 219 D N 1.348 121.608 120.400 -0.233 0.000 2.414 219 D HA 0.584 5.224 4.640 -0.000 0.000 0.232 219 D C -0.692 175.539 176.300 -0.114 0.000 1.070 219 D CA -2.204 51.732 54.000 -0.107 0.000 0.839 219 D CB 2.201 42.949 40.800 -0.086 0.000 1.079 219 D HN 0.093 nan 8.370 nan 0.000 0.521 220 P HA -0.012 nan 4.420 nan 0.000 0.229 220 P C 0.069 177.267 177.300 -0.170 0.000 1.160 220 P CA 0.590 63.642 63.100 -0.081 0.000 0.777 220 P CB 0.610 32.361 31.700 0.084 0.000 0.814 221 D N -0.301 120.028 120.400 -0.117 0.000 2.339 221 D HA 0.172 4.812 4.640 -0.000 0.000 0.217 221 D C 0.926 177.103 176.300 -0.206 0.000 1.050 221 D CA 0.138 54.041 54.000 -0.161 0.000 0.856 221 D CB 0.169 40.908 40.800 -0.102 0.000 0.922 221 D HN 0.150 nan 8.370 nan 0.000 0.518 222 A N -0.268 122.441 122.820 -0.186 0.000 2.303 222 A HA 0.506 4.826 4.320 -0.000 0.000 0.317 222 A C -0.044 177.484 177.584 -0.093 0.000 1.149 222 A CA -0.501 51.380 52.037 -0.259 0.000 0.822 222 A CB 0.270 19.110 19.000 -0.268 0.000 1.131 222 A HN 0.162 nan 8.150 nan 0.000 0.493 223 F N -0.673 119.260 119.950 -0.028 0.000 3.057 223 F HA -0.197 4.330 4.527 -0.001 0.000 0.287 223 F C 1.108 176.967 175.800 0.099 0.000 0.834 223 F CA 0.665 58.688 58.000 0.038 0.000 1.147 223 F CB -1.246 37.804 39.000 0.084 0.000 1.245 223 F HN 0.604 nan 8.300 nan 0.000 0.509 224 R N 1.507 122.048 120.500 0.067 0.000 2.543 224 R HA 0.253 4.593 4.340 -0.000 0.000 0.277 224 R C -2.025 174.294 176.300 0.030 0.000 1.074 224 R CA -1.276 54.794 56.100 -0.049 0.000 1.076 224 R CB 0.174 30.279 30.300 -0.326 0.000 0.993 224 R HN -0.072 nan 8.270 nan 0.000 0.459 225 P HA 0.097 nan 4.420 nan 0.000 0.271 225 P C -0.778 176.532 177.300 0.017 0.000 1.218 225 P CA -0.211 62.944 63.100 0.093 0.000 0.780 225 P CB 0.748 32.552 31.700 0.174 0.000 0.901 226 A N 4.468 127.298 122.820 0.018 0.000 2.287 226 A HA 0.602 4.922 4.320 -0.000 0.000 0.273 226 A C -1.794 175.799 177.584 0.015 0.000 1.091 226 A CA -1.162 50.874 52.037 -0.002 0.000 0.817 226 A CB -1.452 17.540 19.000 -0.013 0.000 1.069 226 A HN 0.474 nan 8.150 nan 0.000 0.492 227 P HA -0.285 nan 4.420 nan 0.000 0.283 227 P C 1.228 178.532 177.300 0.007 0.000 1.406 227 P CA 2.418 65.521 63.100 0.005 0.000 1.371 227 P CB -0.598 31.100 31.700 -0.004 0.000 0.696 228 G N -3.025 105.773 108.800 -0.003 0.000 2.539 228 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.215 228 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.215 228 G C 1.261 176.156 174.900 -0.007 0.000 1.141 228 G CA 1.459 46.553 45.100 -0.010 0.000 0.806 228 G HN 0.694 nan 8.290 nan 0.000 0.533 229 T N -1.659 112.892 114.554 -0.005 0.000 2.720 229 T HA 0.148 4.498 4.350 -0.000 0.000 0.268 229 T C 2.263 177.062 174.700 0.166 0.000 1.037 229 T CA 1.591 63.706 62.100 0.025 0.000 1.144 229 T CB -0.537 68.320 68.868 -0.019 0.000 0.864 229 T HN 1.376 nan 8.240 nan 0.000 0.444 230 G N 1.145 110.038 108.800 0.154 0.000 2.217 230 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 230 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 230 G C 0.072 175.120 174.900 0.247 0.000 0.990 230 G CA 0.104 45.376 45.100 0.285 0.000 0.627 230 G HN 0.687 nan 8.290 nan 0.000 0.522 231 L N 1.191 122.446 121.223 0.053 0.000 2.499 231 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 231 L C 1.000 177.825 176.870 -0.075 0.000 1.195 231 L CA -0.029 54.695 54.840 -0.194 0.000 0.882 231 L CB 1.277 43.211 42.059 -0.210 0.000 1.133 231 L HN 0.230 nan 8.230 nan 0.000 0.483 232 V N 2.641 122.498 119.914 -0.095 0.000 2.435 232 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 232 V C -0.371 175.731 176.094 0.014 0.000 1.030 232 V CA -0.726 61.591 62.300 0.028 0.000 0.881 232 V CB 1.851 33.777 31.823 0.172 0.000 0.983 232 V HN 0.760 nan 8.190 nan 0.000 0.445 233 D N 6.175 126.595 120.400 0.034 0.000 2.359 233 D HA 0.205 4.845 4.640 -0.000 0.000 0.250 233 D C 0.946 177.335 176.300 0.148 0.000 1.264 233 D CA -0.204 53.815 54.000 0.031 0.000 0.911 233 D CB 0.942 41.727 40.800 -0.025 0.000 1.056 233 D HN 0.536 nan 8.370 nan 0.000 0.499 234 M N 2.188 121.870 119.600 0.137 0.000 2.557 234 M HA -0.093 4.387 4.480 -0.000 0.000 0.259 234 M C 2.097 178.473 176.300 0.127 0.000 1.086 234 M CA 0.455 55.842 55.300 0.145 0.000 1.096 234 M CB -1.157 31.428 32.600 -0.025 0.000 1.424 234 M HN 0.528 nan 8.290 nan 0.000 0.488 235 S N 1.382 117.130 115.700 0.080 0.000 2.423 235 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 235 S C 1.623 176.270 174.600 0.079 0.000 1.028 235 S CA 1.244 59.476 58.200 0.053 0.000 1.000 235 S CB -0.408 62.806 63.200 0.024 0.000 0.797 235 S HN 0.557 nan 8.310 nan 0.000 0.487 236 R N 1.201 121.784 120.500 0.138 0.000 2.359 236 R HA 0.417 4.757 4.340 -0.000 0.000 0.231 236 R C -0.241 176.260 176.300 0.334 0.000 0.913 236 R CA 0.216 56.406 56.100 0.150 0.000 1.075 236 R CB -0.601 29.692 30.300 -0.012 0.000 1.087 236 R HN 0.352 nan 8.270 nan 0.000 0.515 237 D N 1.447 122.031 120.400 0.307 0.000 2.339 237 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 237 D C 0.366 176.695 176.300 0.047 0.000 1.214 237 D CA -0.148 53.897 54.000 0.075 0.000 0.877 237 D CB 0.754 41.350 40.800 -0.340 0.000 1.111 237 D HN 0.001 nan 8.370 nan 0.000 0.478 238 R N 3.172 123.730 120.500 0.096 0.000 2.468 238 R HA 0.155 4.495 4.340 -0.000 0.000 0.280 238 R C 0.126 176.497 176.300 0.120 0.000 0.963 238 R CA -0.394 55.766 56.100 0.099 0.000 1.083 238 R CB -0.821 29.550 30.300 0.117 0.000 1.200 238 R HN 0.555 nan 8.270 nan 0.000 0.541 239 N N 2.077 120.852 118.700 0.125 0.000 2.701 239 N HA -0.206 4.534 4.740 -0.000 0.000 0.252 239 N C 0.273 175.929 175.510 0.245 0.000 1.002 239 N CA 1.055 54.257 53.050 0.253 0.000 0.758 239 N CB -1.278 37.461 38.487 0.421 0.000 0.937 239 N HN 0.540 nan 8.380 nan 0.000 0.538 240 I N -1.654 119.045 120.570 0.216 0.000 2.499 240 I HA 0.517 4.687 4.170 -0.000 0.000 0.296 240 I C -2.220 174.042 176.117 0.242 0.000 0.992 240 I CA -1.668 59.751 61.300 0.198 0.000 1.297 240 I CB 1.732 39.831 38.000 0.166 0.000 1.410 240 I HN -0.193 nan 8.210 nan 0.000 0.507 241 P HA 0.232 nan 4.420 nan 0.000 0.281 241 P C -1.030 176.138 177.300 -0.221 0.000 1.281 241 P CA -0.739 62.395 63.100 0.058 0.000 0.811 241 P CB 0.664 32.375 31.700 0.018 0.000 1.154 242 R N 0.547 120.577 120.500 -0.783 0.000 2.537 242 R HA 0.104 4.444 4.340 -0.000 0.000 0.281 242 R C 0.169 176.121 176.300 -0.579 0.000 0.988 242 R CA 0.299 55.456 56.100 -1.571 0.000 1.077 242 R CB -0.170 28.663 30.300 -2.445 0.000 0.932 242 R HN 0.384 nan 8.270 nan 0.000 0.409 243 S N 4.999 120.443 115.700 -0.427 0.000 2.548 243 S HA 0.241 4.711 4.470 -0.000 0.000 0.277 243 S C -2.217 172.346 174.600 -0.061 0.000 1.315 243 S CA -1.408 56.711 58.200 -0.134 0.000 1.050 243 S CB 0.999 64.166 63.200 -0.055 0.000 0.918 243 S HN 0.495 nan 8.310 nan 0.000 0.497 244 P HA 0.073 nan 4.420 nan 0.000 0.265 244 P C 0.304 177.591 177.300 -0.021 0.000 1.187 244 P CA 0.109 63.215 63.100 0.010 0.000 0.766 244 P CB 0.545 32.192 31.700 -0.088 0.000 0.820 245 T N 0.152 114.709 114.554 0.004 0.000 2.837 245 T HA 0.009 4.359 4.350 -0.000 0.000 0.242 245 T C 0.875 175.566 174.700 -0.015 0.000 1.044 245 T CA 0.626 62.709 62.100 -0.029 0.000 1.202 245 T CB -0.532 68.317 68.868 -0.032 0.000 0.905 245 T HN 0.573 nan 8.240 nan 0.000 0.413 246 S N 2.614 118.296 115.700 -0.030 0.000 2.617 246 S HA 0.301 4.771 4.470 -0.000 0.000 0.269 246 S C -2.850 171.704 174.600 -0.078 0.000 1.292 246 S CA -1.332 56.842 58.200 -0.042 0.000 1.010 246 S CB 0.506 63.684 63.200 -0.036 0.000 0.944 246 S HN 0.009 nan 8.310 nan 0.000 0.536 247 P HA 0.277 nan 4.420 nan 0.000 0.244 247 P C 0.713 177.963 177.300 -0.085 0.000 1.723 247 P CA 0.494 63.554 63.100 -0.067 0.000 1.110 247 P CB -0.201 31.473 31.700 -0.043 0.000 1.972 248 G N 1.099 109.825 108.800 -0.123 0.000 4.373 248 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.195 248 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.195 248 G C 0.006 174.771 174.900 -0.226 0.000 1.377 248 G CA -0.537 44.477 45.100 -0.143 0.000 0.858 248 G HN 0.327 nan 8.290 nan 0.000 0.307 249 E N 2.030 122.065 120.200 -0.275 0.000 2.901 249 E HA 0.269 4.619 4.350 -0.000 0.000 0.225 249 E C 0.666 176.784 176.600 -0.802 0.000 1.184 249 E CA 0.234 56.329 56.400 -0.508 0.000 0.933 249 E CB -0.369 29.066 29.700 -0.441 0.000 1.021 249 E HN 0.406 nan 8.360 nan 0.000 0.517 250 G N 3.438 111.814 108.800 -0.708 0.000 2.356 250 G HA2 0.338 4.298 3.960 -0.000 0.000 0.312 250 G HA3 0.338 4.298 3.960 -0.000 0.000 0.312 250 G C -0.645 173.788 174.900 -0.778 0.000 1.096 250 G CA -0.590 44.145 45.100 -0.608 0.000 0.950 250 G HN 0.318 nan 8.290 nan 0.000 0.428 251 F N 3.042 122.853 119.950 -0.231 0.000 2.391 251 F HA 0.313 4.839 4.527 -0.001 0.000 0.359 251 F C 1.035 176.707 175.800 -0.214 0.000 1.122 251 F CA -1.065 56.762 58.000 -0.288 0.000 1.120 251 F CB 1.604 40.358 39.000 -0.410 0.000 1.142 251 F HN 0.414 nan 8.300 nan 0.000 0.483 252 V N 0.904 120.818 119.914 -0.001 0.000 3.139 252 V HA -0.011 4.109 4.120 -0.000 0.000 0.307 252 V C 0.940 177.118 176.094 0.140 0.000 1.095 252 V CA -0.518 61.802 62.300 0.033 0.000 1.160 252 V CB 0.594 32.449 31.823 0.053 0.000 1.003 252 V HN 0.861 nan 8.190 nan 0.000 0.489 253 N N 1.303 120.037 118.700 0.057 0.000 2.354 253 N HA 0.085 4.825 4.740 -0.000 0.000 0.179 253 N C 0.062 175.859 175.510 0.478 0.000 1.021 253 N CA 1.137 54.298 53.050 0.185 0.000 0.887 253 N CB -0.345 38.187 38.487 0.076 0.000 0.974 253 N HN 0.840 nan 8.380 nan 0.000 0.437 254 F N -2.617 117.538 119.950 0.343 0.000 2.745 254 F HA 0.696 5.223 4.527 -0.000 0.000 0.316 254 F C -1.427 174.216 175.800 -0.261 0.000 1.155 254 F CA -1.717 56.277 58.000 -0.010 0.000 0.937 254 F CB 0.653 39.607 39.000 -0.078 0.000 1.361 254 F HN -0.253 nan 8.300 nan 0.000 0.472 255 D N -0.695 119.539 120.400 -0.277 0.000 2.732 255 D HA 0.507 5.147 4.640 -0.000 0.000 0.229 255 D C -2.067 174.296 176.300 0.105 0.000 1.152 255 D CA -0.432 53.645 54.000 0.128 0.000 0.854 255 D CB 2.102 42.967 40.800 0.108 0.000 1.590 255 D HN 0.532 nan 8.370 nan 0.000 0.468 256 Y N -0.058 120.433 120.300 0.319 0.000 2.462 256 Y HA 0.652 5.202 4.550 0.001 0.000 0.346 256 Y C 0.701 176.613 175.900 0.020 0.000 0.976 256 Y CA -0.824 57.358 58.100 0.137 0.000 1.044 256 Y CB 2.869 41.322 38.460 -0.011 0.000 1.230 256 Y HN 0.404 nan 8.280 nan 0.000 0.455 257 G N 2.483 111.173 108.800 -0.183 0.000 2.737 257 G HA2 0.234 4.194 3.960 -0.000 0.000 0.290 257 G HA3 0.234 4.194 3.960 -0.000 0.000 0.290 257 G C -2.061 172.787 174.900 -0.086 0.000 1.482 257 G CA -0.577 44.187 45.100 -0.559 0.000 1.017 257 G HN 0.624 nan 8.290 nan 0.000 0.529 258 W N 5.566 126.799 121.300 -0.113 0.000 2.316 258 W HA 0.416 5.076 4.660 -0.000 0.000 0.311 258 W C -0.579 175.765 176.519 -0.292 0.000 1.217 258 W CA -1.106 56.179 57.345 -0.101 0.000 1.199 258 W CB 1.305 30.725 29.460 -0.067 0.000 1.202 258 W HN 0.466 nan 8.180 nan 0.000 0.528 259 F N 4.611 123.842 119.950 -1.198 0.000 2.419 259 F HA 0.275 4.802 4.527 0.000 0.000 0.283 259 F C 1.577 176.697 175.800 -1.133 0.000 1.044 259 F CA 2.004 59.151 58.000 -1.422 0.000 1.376 259 F CB 0.018 37.876 39.000 -1.904 0.000 1.131 259 F HN 0.584 nan 8.300 nan 0.000 0.585 260 G N 1.102 108.999 108.800 -1.504 0.000 3.594 260 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.285 260 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.285 260 G C 0.511 175.060 174.900 -0.586 0.000 1.551 260 G CA 0.368 44.813 45.100 -1.092 0.000 1.061 260 G HN 1.499 nan 8.290 nan 0.000 0.624 261 A N -0.743 121.559 122.820 -0.865 0.000 2.822 261 A HA 0.539 4.859 4.320 -0.000 0.000 0.208 261 A C 0.064 177.427 177.584 -0.369 0.000 1.653 261 A CA 0.847 52.675 52.037 -0.348 0.000 1.521 261 A CB -0.398 18.521 19.000 -0.136 0.000 1.031 261 A HN 0.830 nan 8.150 nan 0.000 0.756 262 Q N 0.397 119.733 119.800 -0.772 0.000 2.300 262 Q HA 0.208 4.548 4.340 -0.000 0.000 0.280 262 Q C 1.240 177.229 176.000 -0.018 0.000 1.033 262 Q CA 0.634 56.242 55.803 -0.324 0.000 0.903 262 Q CB 0.578 29.090 28.738 -0.376 0.000 1.195 262 Q HN 0.452 nan 8.270 nan 0.000 0.386 263 T N 1.544 116.086 114.554 -0.020 0.000 2.680 263 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 263 T C 0.499 175.224 174.700 0.042 0.000 1.033 263 T CA 1.595 63.704 62.100 0.015 0.000 1.152 263 T CB -0.186 68.681 68.868 -0.002 0.000 0.859 263 T HN 0.648 nan 8.240 nan 0.000 0.452 264 E N 0.996 121.231 120.200 0.058 0.000 3.025 264 E HA 0.093 4.443 4.350 -0.000 0.000 0.248 264 E C 1.128 177.771 176.600 0.071 0.000 0.938 264 E CA 0.352 56.797 56.400 0.076 0.000 0.958 264 E CB 0.016 29.784 29.700 0.114 0.000 0.898 264 E HN 0.301 nan 8.360 nan 0.000 0.537 265 A N 5.076 127.917 122.820 0.035 0.000 1.896 265 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 265 A C 0.649 178.239 177.584 0.009 0.000 1.206 265 A CA 1.903 53.944 52.037 0.007 0.000 0.647 265 A CB -0.340 18.661 19.000 0.002 0.000 0.828 265 A HN 0.698 nan 8.150 nan 0.000 0.455 266 D N -0.210 120.219 120.400 0.048 0.000 2.393 266 D HA 0.502 5.142 4.640 -0.000 0.000 0.232 266 D C 1.137 177.498 176.300 0.103 0.000 1.192 266 D CA 0.645 54.679 54.000 0.057 0.000 0.882 266 D CB 1.097 41.938 40.800 0.069 0.000 1.038 266 D HN 0.304 nan 8.370 nan 0.000 0.499 267 A N 3.117 125.971 122.820 0.057 0.000 1.927 267 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 267 A C 1.732 179.434 177.584 0.196 0.000 1.185 267 A CA 1.492 53.595 52.037 0.110 0.000 0.639 267 A CB -0.239 18.719 19.000 -0.069 0.000 0.820 267 A HN 0.395 nan 8.150 nan 0.000 0.451 268 D N -0.478 120.043 120.400 0.202 0.000 2.170 268 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 268 D C 1.705 178.190 176.300 0.308 0.000 1.004 268 D CA 1.699 55.876 54.000 0.296 0.000 0.860 268 D CB -0.189 40.736 40.800 0.209 0.000 0.931 268 D HN 0.543 nan 8.370 nan 0.000 0.448 269 K N -0.147 120.400 120.400 0.246 0.000 2.487 269 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 269 K C 0.387 177.152 176.600 0.276 0.000 1.027 269 K CA 0.087 56.512 56.287 0.230 0.000 1.054 269 K CB 0.245 32.842 32.500 0.161 0.000 0.824 269 K HN 0.247 nan 8.250 nan 0.000 0.510 270 T N -1.289 113.492 114.554 0.378 0.000 2.897 270 T HA 0.246 4.596 4.350 -0.000 0.000 0.294 270 T C 0.078 175.083 174.700 0.509 0.000 1.004 270 T CA -0.945 61.414 62.100 0.433 0.000 1.106 270 T CB 1.511 70.741 68.868 0.602 0.000 0.949 270 T HN -0.079 nan 8.240 nan 0.000 0.520 271 V N 3.684 123.761 119.914 0.271 0.000 2.481 271 V HA 0.737 4.857 4.120 -0.000 0.000 0.286 271 V C -1.640 174.463 176.094 0.016 0.000 1.042 271 V CA -1.157 61.309 62.300 0.277 0.000 0.928 271 V CB 0.500 32.468 31.823 0.241 0.000 0.986 271 V HN 0.945 nan 8.190 nan 0.000 0.462 272 W N 3.239 124.624 121.300 0.141 0.000 2.538 272 W HA 0.683 5.345 4.660 0.002 0.000 0.322 272 W C -0.145 176.417 176.519 0.072 0.000 1.028 272 W CA -0.437 56.897 57.345 -0.018 0.000 1.228 272 W CB 2.169 31.468 29.460 -0.267 0.000 1.356 272 W HN 0.577 nan 8.180 nan 0.000 0.452 273 T N 3.335 118.048 114.554 0.265 0.000 2.797 273 T HA 0.518 4.868 4.350 -0.000 0.000 0.279 273 T C -0.800 174.128 174.700 0.380 0.000 0.991 273 T CA -0.567 61.738 62.100 0.341 0.000 0.979 273 T CB 0.596 69.618 68.868 0.256 0.000 0.943 273 T HN 0.529 nan 8.240 nan 0.000 0.444 274 H N -0.735 118.462 119.070 0.213 0.000 3.038 274 H HA 0.667 5.223 4.556 -0.000 0.000 0.362 274 H C 0.217 175.670 175.328 0.208 0.000 1.167 274 H CA -1.655 54.519 56.048 0.210 0.000 1.197 274 H CB 0.772 30.720 29.762 0.310 0.000 1.840 274 H HN 0.757 nan 8.280 nan 0.000 0.540 275 G N 0.828 109.729 108.800 0.169 0.000 2.559 275 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.235 275 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.235 275 G C 0.695 175.595 174.900 -0.000 0.000 1.266 275 G CA 0.036 45.180 45.100 0.074 0.000 0.847 275 G HN 0.881 nan 8.290 nan 0.000 0.583 276 N N 0.113 118.793 118.700 -0.033 0.000 2.216 276 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 276 N C 0.749 176.220 175.510 -0.065 0.000 1.017 276 N CA 1.834 54.810 53.050 -0.123 0.000 0.861 276 N CB -0.255 38.189 38.487 -0.073 0.000 0.986 276 N HN 0.872 nan 8.380 nan 0.000 0.428 277 H N -3.970 115.199 119.070 0.165 0.000 2.863 277 H HA 0.318 4.873 4.556 -0.000 0.000 0.274 277 H C -0.871 174.611 175.328 0.256 0.000 1.457 277 H CA -1.584 54.594 56.048 0.216 0.000 1.151 277 H CB -0.270 29.600 29.762 0.180 0.000 1.844 277 H HN 0.053 nan 8.280 nan 0.000 0.562 278 Y N -0.441 120.100 120.300 0.401 0.000 2.426 278 Y HA 0.220 4.769 4.550 -0.000 0.000 0.344 278 Y C 0.450 176.590 175.900 0.400 0.000 1.256 278 Y CA -0.514 57.784 58.100 0.330 0.000 1.451 278 Y CB 0.501 39.102 38.460 0.235 0.000 1.342 278 Y HN 0.808 nan 8.280 nan 0.000 0.600 279 H N 2.540 121.549 119.070 -0.101 0.000 2.690 279 H HA 0.545 5.101 4.556 -0.000 0.000 0.314 279 H C -1.227 173.930 175.328 -0.284 0.000 1.069 279 H CA -0.100 55.854 56.048 -0.157 0.000 1.436 279 H CB 0.728 30.449 29.762 -0.068 0.000 1.462 279 H HN 0.893 nan 8.280 nan 0.000 0.511 280 A N 7.024 129.504 122.820 -0.567 0.000 2.741 280 A HA 0.250 4.570 4.320 -0.000 0.000 0.298 280 A C -2.374 174.977 177.584 -0.388 0.000 1.153 280 A CA -1.130 50.615 52.037 -0.486 0.000 0.816 280 A CB 0.967 19.744 19.000 -0.372 0.000 1.396 280 A HN 0.530 nan 8.150 nan 0.000 0.407 281 P HA -0.232 nan 4.420 nan 0.000 0.214 281 P C 1.418 178.639 177.300 -0.132 0.000 1.163 281 P CA 2.009 64.979 63.100 -0.216 0.000 0.889 281 P CB 0.007 31.597 31.700 -0.183 0.000 0.790 282 N N -0.258 118.363 118.700 -0.132 0.000 2.238 282 N HA -0.194 4.546 4.740 -0.000 0.000 0.200 282 N C 1.239 176.695 175.510 -0.089 0.000 0.968 282 N CA 2.058 55.048 53.050 -0.100 0.000 0.922 282 N CB -1.855 36.575 38.487 -0.095 0.000 1.059 282 N HN 0.255 nan 8.380 nan 0.000 0.551 283 G N -1.398 107.331 108.800 -0.119 0.000 2.557 283 G HA2 0.381 4.341 3.960 -0.000 0.000 0.302 283 G HA3 0.381 4.341 3.960 -0.000 0.000 0.302 283 G C 0.608 175.448 174.900 -0.101 0.000 1.311 283 G CA -0.050 44.991 45.100 -0.099 0.000 1.030 283 G HN 0.122 nan 8.290 nan 0.000 0.509 284 S N -0.622 115.030 115.700 -0.080 0.000 2.442 284 S HA -0.070 4.400 4.470 -0.000 0.000 0.236 284 S C 2.190 176.710 174.600 -0.133 0.000 1.007 284 S CA 0.706 58.855 58.200 -0.085 0.000 0.965 284 S CB -0.206 62.959 63.200 -0.059 0.000 0.773 284 S HN 0.371 nan 8.310 nan 0.000 0.504 285 L N 0.210 121.301 121.223 -0.220 0.000 2.202 285 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 285 L C 1.338 178.039 176.870 -0.281 0.000 1.083 285 L CA 0.453 55.051 54.840 -0.404 0.000 0.790 285 L CB -0.557 41.022 42.059 -0.799 0.000 0.942 285 L HN 0.499 nan 8.230 nan 0.000 0.452 286 G N -0.516 108.173 108.800 -0.184 0.000 2.655 286 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.680 286 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.680 286 G C -0.367 174.596 174.900 0.105 0.000 1.302 286 G CA -0.652 44.433 45.100 -0.025 0.000 0.872 286 G HN 0.392 nan 8.290 nan 0.000 0.540 287 A N 0.204 123.115 122.820 0.152 0.000 2.466 287 A HA 0.564 4.884 4.320 -0.000 0.000 0.238 287 A C 1.010 178.850 177.584 0.427 0.000 1.074 287 A CA 0.990 53.183 52.037 0.260 0.000 0.774 287 A CB 0.362 19.502 19.000 0.233 0.000 1.015 287 A HN 1.720 nan 8.150 nan 0.000 0.498 288 M N 2.846 122.686 119.600 0.400 0.000 2.246 288 M HA 0.099 4.579 4.480 -0.000 0.000 0.350 288 M C -0.433 175.885 176.300 0.030 0.000 1.406 288 M CA 0.576 55.919 55.300 0.071 0.000 1.089 288 M CB -0.032 32.572 32.600 0.006 0.000 1.782 288 M HN 0.760 nan 8.290 nan 0.000 0.457 289 H N 3.375 122.378 119.070 -0.112 0.000 2.463 289 H HA 0.413 4.969 4.556 0.000 0.000 0.332 289 H C -0.777 174.489 175.328 -0.104 0.000 1.127 289 H CA -0.822 55.151 56.048 -0.124 0.000 1.238 289 H CB 2.018 31.692 29.762 -0.146 0.000 1.478 289 H HN 0.596 nan 8.280 nan 0.000 0.499 290 V N 4.242 124.080 119.914 -0.127 0.000 2.407 290 V HA 0.270 4.390 4.120 -0.000 0.000 0.278 290 V C -1.266 174.773 176.094 -0.093 0.000 1.037 290 V CA -0.462 61.759 62.300 -0.132 0.000 0.900 290 V CB 0.309 31.865 31.823 -0.445 0.000 0.983 290 V HN 0.494 nan 8.190 nan 0.000 0.459 291 Y N 3.853 124.159 120.300 0.011 0.000 2.330 291 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 291 Y C 0.591 176.672 175.900 0.302 0.000 1.036 291 Y CA -0.522 57.679 58.100 0.169 0.000 1.125 291 Y CB 1.510 40.051 38.460 0.135 0.000 1.194 291 Y HN 0.680 nan 8.280 nan 0.000 0.469 292 E N 2.173 122.656 120.200 0.472 0.000 2.073 292 E HA 0.446 4.796 4.350 -0.000 0.000 0.269 292 E C -0.854 176.021 176.600 0.459 0.000 0.917 292 E CA -0.471 56.198 56.400 0.448 0.000 0.757 292 E CB 1.093 31.039 29.700 0.410 0.000 1.111 292 E HN 0.416 nan 8.360 nan 0.000 0.410 293 S N 2.264 118.264 115.700 0.500 0.000 2.532 293 S HA 0.316 4.786 4.470 -0.000 0.000 0.301 293 S C -0.140 174.743 174.600 0.472 0.000 1.083 293 S CA -0.915 57.573 58.200 0.481 0.000 1.025 293 S CB 1.399 64.918 63.200 0.531 0.000 1.056 293 S HN 0.320 nan 8.310 nan 0.000 0.494 294 K N 0.800 121.439 120.400 0.398 0.000 2.319 294 K HA 0.128 4.448 4.320 -0.000 0.000 0.265 294 K C 0.792 177.672 176.600 0.466 0.000 1.000 294 K CA -0.104 56.439 56.287 0.427 0.000 0.943 294 K CB 0.223 32.918 32.500 0.325 0.000 0.950 294 K HN 0.606 nan 8.250 nan 0.000 0.485 295 F N 3.015 123.191 119.950 0.376 0.000 2.147 295 F HA -0.317 4.210 4.527 0.000 0.000 0.301 295 F C 1.965 177.801 175.800 0.060 0.000 1.084 295 F CA 1.596 59.648 58.000 0.086 0.000 1.268 295 F CB 0.132 39.218 39.000 0.143 0.000 1.009 295 F HN 0.510 nan 8.300 nan 0.000 0.486 296 R N 0.150 120.762 120.500 0.187 0.000 2.097 296 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 296 R C 1.760 178.009 176.300 -0.084 0.000 1.135 296 R CA 2.099 58.213 56.100 0.024 0.000 0.934 296 R CB -1.325 29.046 30.300 0.118 0.000 0.846 296 R HN 0.344 nan 8.270 nan 0.000 0.431 297 N N 0.436 119.158 118.700 0.037 0.000 2.120 297 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 297 N C 1.354 176.849 175.510 -0.025 0.000 1.024 297 N CA 1.299 54.374 53.050 0.042 0.000 0.852 297 N CB -0.453 38.144 38.487 0.184 0.000 1.003 297 N HN 0.383 nan 8.380 nan 0.000 0.424 298 W N 1.977 123.179 121.300 -0.163 0.000 2.333 298 W HA -0.188 4.474 4.660 0.002 0.000 0.316 298 W C 1.580 177.893 176.519 -0.343 0.000 1.215 298 W CA 2.037 59.199 57.345 -0.304 0.000 1.278 298 W CB -0.487 28.641 29.460 -0.553 0.000 1.154 298 W HN 0.189 nan 8.180 nan 0.000 0.486 299 S N -0.208 114.978 115.700 -0.856 0.000 2.562 299 S HA -0.109 4.361 4.470 -0.000 0.000 0.221 299 S C 1.356 175.637 174.600 -0.531 0.000 0.975 299 S CA 1.020 58.710 58.200 -0.850 0.000 0.918 299 S CB -0.011 62.658 63.200 -0.884 0.000 0.772 299 S HN 0.216 nan 8.310 nan 0.000 0.531 300 E N 2.354 122.300 120.200 -0.424 0.000 2.058 300 E HA 0.185 4.535 4.350 -0.000 0.000 0.194 300 E C 1.238 177.577 176.600 -0.435 0.000 0.997 300 E CA 1.290 57.479 56.400 -0.351 0.000 0.801 300 E CB -0.941 28.592 29.700 -0.278 0.000 0.746 300 E HN 0.738 nan 8.360 nan 0.000 0.450 301 G N -2.041 106.428 108.800 -0.551 0.000 2.693 301 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 301 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 301 G C -0.754 173.782 174.900 -0.607 0.000 1.354 301 G CA -0.104 44.678 45.100 -0.529 0.000 0.873 301 G HN 0.186 nan 8.290 nan 0.000 0.562 302 Y N -1.127 119.104 120.300 -0.114 0.000 2.634 302 Y HA 0.601 5.151 4.550 0.000 0.000 0.340 302 Y C 1.563 177.316 175.900 -0.245 0.000 1.058 302 Y CA -0.097 57.911 58.100 -0.154 0.000 1.081 302 Y CB 1.743 40.111 38.460 -0.153 0.000 1.295 302 Y HN 0.983 nan 8.280 nan 0.000 0.487 303 S N -1.509 114.175 115.700 -0.028 0.000 2.547 303 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 303 S C 0.466 174.876 174.600 -0.317 0.000 0.980 303 S CA 1.500 59.641 58.200 -0.099 0.000 0.941 303 S CB -0.430 62.773 63.200 0.005 0.000 0.763 303 S HN 0.737 nan 8.310 nan 0.000 0.532 304 D N 0.888 121.002 120.400 -0.477 0.000 2.219 304 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 304 D C -0.106 175.659 176.300 -0.890 0.000 0.970 304 D CA 0.832 54.288 54.000 -0.907 0.000 0.851 304 D CB -0.171 39.929 40.800 -1.165 0.000 0.943 304 D HN 0.572 nan 8.370 nan 0.000 0.488 305 F N 0.702 120.639 119.950 -0.023 0.000 2.482 305 F HA 0.247 4.774 4.527 0.001 0.000 0.331 305 F C 0.642 176.385 175.800 -0.095 0.000 1.115 305 F CA -1.063 56.917 58.000 -0.033 0.000 0.955 305 F CB 1.602 40.484 39.000 -0.197 0.000 1.136 305 F HN -0.218 nan 8.300 nan 0.000 0.452 306 D N 1.027 121.440 120.400 0.021 0.000 2.440 306 D HA 0.170 4.809 4.640 -0.000 0.000 0.216 306 D C 0.138 176.147 176.300 -0.485 0.000 1.150 306 D CA -0.123 53.736 54.000 -0.235 0.000 0.832 306 D CB 0.361 40.998 40.800 -0.272 0.000 0.992 306 D HN 0.394 nan 8.370 nan 0.000 0.502 307 R N -0.825 119.272 120.500 -0.671 0.000 2.626 307 R HA 0.692 5.032 4.340 -0.000 0.000 0.274 307 R C -1.126 174.585 176.300 -0.983 0.000 1.031 307 R CA -0.551 54.896 56.100 -1.089 0.000 0.898 307 R CB 2.442 31.937 30.300 -1.340 0.000 1.222 307 R HN 0.073 nan 8.270 nan 0.000 0.455 308 G N 0.849 109.220 108.800 -0.715 0.000 2.760 308 G HA2 0.672 4.632 3.960 -0.000 0.000 0.296 308 G HA3 0.672 4.632 3.960 -0.000 0.000 0.296 308 G C -1.856 173.013 174.900 -0.052 0.000 1.427 308 G CA -0.134 44.853 45.100 -0.188 0.000 1.109 308 G HN 0.652 nan 8.290 nan 0.000 0.553 309 A N 1.322 124.080 122.820 -0.103 0.000 2.486 309 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 309 A C -1.955 175.449 177.584 -0.302 0.000 1.048 309 A CA -0.700 51.340 52.037 0.006 0.000 0.696 309 A CB 1.402 20.458 19.000 0.094 0.000 1.278 309 A HN 0.726 nan 8.150 nan 0.000 0.405 310 Y N 1.184 121.580 120.300 0.159 0.000 2.388 310 Y HA 0.487 5.037 4.550 -0.001 0.000 0.328 310 Y C 0.322 176.265 175.900 0.072 0.000 0.963 310 Y CA -0.515 57.682 58.100 0.161 0.000 1.240 310 Y CB 1.920 40.559 38.460 0.298 0.000 1.118 310 Y HN 0.641 nan 8.280 nan 0.000 0.484 311 V N 5.133 124.948 119.914 -0.165 0.000 2.713 311 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 311 V C -0.599 175.291 176.094 -0.340 0.000 1.052 311 V CA -0.764 61.340 62.300 -0.328 0.000 0.967 311 V CB 1.454 32.978 31.823 -0.498 0.000 1.019 311 V HN 0.636 nan 8.190 nan 0.000 0.459 312 I N 5.279 125.752 120.570 -0.161 0.000 2.404 312 I HA 0.598 4.768 4.170 -0.000 0.000 0.293 312 I C 0.155 176.197 176.117 -0.125 0.000 0.992 312 I CA -0.100 61.124 61.300 -0.126 0.000 1.149 312 I CB 1.890 39.892 38.000 0.003 0.000 1.315 312 I HN 0.840 nan 8.210 nan 0.000 0.446 313 T N 4.760 119.208 114.554 -0.176 0.000 2.618 313 T HA 0.669 5.018 4.350 -0.000 0.000 0.293 313 T C -1.728 172.752 174.700 -0.367 0.000 1.093 313 T CA -0.379 61.674 62.100 -0.078 0.000 1.061 313 T CB 1.130 70.115 68.868 0.196 0.000 1.498 313 T HN 0.226 nan 8.240 nan 0.000 0.494 314 F N 1.073 121.038 119.950 0.024 0.000 2.565 314 F HA 0.734 5.261 4.527 0.000 0.000 0.313 314 F C -0.160 175.601 175.800 -0.064 0.000 1.091 314 F CA -0.895 57.077 58.000 -0.047 0.000 0.915 314 F CB 1.804 40.717 39.000 -0.144 0.000 1.208 314 F HN 0.574 nan 8.300 nan 0.000 0.453 315 I N 0.160 120.731 120.570 0.002 0.000 2.828 315 I HA 0.757 4.927 4.170 -0.000 0.000 0.302 315 I C -3.033 172.797 176.117 -0.479 0.000 1.101 315 I CA -2.941 58.165 61.300 -0.323 0.000 1.031 315 I CB 2.107 40.012 38.000 -0.158 0.000 1.231 315 I HN 0.179 nan 8.210 nan 0.000 0.427 316 P HA 0.115 nan 4.420 nan 0.000 0.269 316 P C -0.102 176.986 177.300 -0.353 0.000 1.215 316 P CA -0.285 62.450 63.100 -0.607 0.000 0.780 316 P CB 0.675 31.950 31.700 -0.708 0.000 0.898 317 K N 1.148 121.466 120.400 -0.136 0.000 2.362 317 K HA -0.083 4.237 4.320 -0.000 0.000 0.200 317 K C 1.379 178.011 176.600 0.053 0.000 1.046 317 K CA 1.193 57.468 56.287 -0.019 0.000 0.952 317 K CB -0.148 32.348 32.500 -0.007 0.000 0.753 317 K HN 0.413 nan 8.250 nan 0.000 0.466 318 S N -0.196 115.549 115.700 0.074 0.000 2.436 318 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 318 S C 0.203 175.018 174.600 0.359 0.000 1.014 318 S CA 0.132 58.451 58.200 0.199 0.000 0.950 318 S CB -0.248 63.083 63.200 0.219 0.000 0.784 318 S HN 0.212 nan 8.310 nan 0.000 0.504 319 W N 2.534 123.877 121.300 0.071 0.000 2.093 319 W HA 0.471 5.131 4.660 -0.000 0.000 0.352 319 W C 1.078 177.638 176.519 0.068 0.000 1.294 319 W CA -1.362 56.030 57.345 0.078 0.000 1.290 319 W CB -0.323 29.202 29.460 0.109 0.000 1.149 319 W HN 0.102 nan 8.180 nan 0.000 0.606 320 N N -0.528 118.360 118.700 0.312 0.000 2.291 320 N HA -0.026 4.714 4.740 -0.000 0.000 0.244 320 N C 0.966 176.611 175.510 0.224 0.000 1.216 320 N CA 0.299 53.469 53.050 0.200 0.000 0.879 320 N CB 0.029 38.577 38.487 0.102 0.000 1.167 320 N HN 0.339 nan 8.380 nan 0.000 0.515 321 T N -3.456 111.277 114.554 0.298 0.000 3.148 321 T HA 0.308 4.658 4.350 -0.000 0.000 0.253 321 T C 0.740 175.682 174.700 0.403 0.000 1.134 321 T CA 0.090 62.352 62.100 0.269 0.000 1.051 321 T CB 0.174 69.181 68.868 0.232 0.000 0.959 321 T HN 0.120 nan 8.240 nan 0.000 0.525 322 A N 2.778 125.806 122.820 0.347 0.000 3.258 322 A HA 0.624 4.944 4.320 -0.000 0.000 0.318 322 A C -2.713 174.901 177.584 0.050 0.000 0.990 322 A CA -1.437 50.717 52.037 0.195 0.000 0.885 322 A CB 0.858 19.968 19.000 0.182 0.000 1.090 322 A HN 0.331 nan 8.150 nan 0.000 0.479 323 P HA 0.356 nan 4.420 nan 0.000 0.284 323 P C -0.385 176.891 177.300 -0.040 0.000 1.292 323 P CA -0.176 62.940 63.100 0.028 0.000 0.800 323 P CB 1.204 32.957 31.700 0.089 0.000 1.188 324 D N -1.232 119.151 120.400 -0.029 0.000 2.178 324 D HA -0.040 4.599 4.640 -0.000 0.000 0.202 324 D C 0.550 176.821 176.300 -0.048 0.000 0.974 324 D CA 1.908 55.881 54.000 -0.045 0.000 0.841 324 D CB -0.019 40.766 40.800 -0.025 0.000 0.953 324 D HN 0.191 nan 8.370 nan 0.000 0.478 325 K N -0.618 119.770 120.400 -0.021 0.000 2.477 325 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 325 K C -1.820 174.805 176.600 0.041 0.000 0.952 325 K CA -0.853 55.432 56.287 -0.004 0.000 0.826 325 K CB 2.407 34.910 32.500 0.004 0.000 1.331 325 K HN -0.310 nan 8.250 nan 0.000 0.437 326 V N 3.733 123.677 119.914 0.051 0.000 2.447 326 V HA 0.443 4.563 4.120 -0.000 0.000 0.292 326 V C -1.171 174.999 176.094 0.127 0.000 1.021 326 V CA -0.939 61.440 62.300 0.130 0.000 0.850 326 V CB 1.589 33.468 31.823 0.092 0.000 1.005 326 V HN 0.630 nan 8.190 nan 0.000 0.426 327 K N 3.299 123.778 120.400 0.133 0.000 2.159 327 K HA 0.578 4.898 4.320 -0.000 0.000 0.266 327 K C -0.159 176.524 176.600 0.139 0.000 0.975 327 K CA -0.473 55.870 56.287 0.093 0.000 0.865 327 K CB 1.140 33.649 32.500 0.014 0.000 1.087 327 K HN 0.629 nan 8.250 nan 0.000 0.446 328 Q N 1.139 121.015 119.800 0.127 0.000 2.364 328 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 328 Q C 0.712 176.678 176.000 -0.056 0.000 0.999 328 Q CA 0.506 56.384 55.803 0.124 0.000 0.886 328 Q CB 0.654 29.487 28.738 0.158 0.000 1.243 328 Q HN 0.786 nan 8.270 nan 0.000 0.415 329 G N 1.205 109.834 108.800 -0.285 0.000 2.645 329 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 329 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 329 G C -1.579 173.056 174.900 -0.443 0.000 1.331 329 G CA -0.265 44.260 45.100 -0.958 0.000 0.890 329 G HN 0.689 nan 8.290 nan 0.000 0.572 330 W N 1.180 122.093 121.300 -0.646 0.000 3.624 330 W HA 0.460 5.120 4.660 -0.000 0.000 0.312 330 W C -2.393 174.061 176.519 -0.108 0.000 1.203 330 W CA -0.936 56.272 57.345 -0.227 0.000 1.225 330 W CB 1.831 31.261 29.460 -0.050 0.000 1.321 330 W HN 0.753 nan 8.180 nan 0.000 0.506 331 P HA 0.000 nan 4.420 nan 0.000 0.216 331 P CA 0.000 62.342 63.100 -1.263 0.000 0.800 331 P CB 0.000 31.223 31.700 -0.795 0.000 0.726