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 2f1o_1_H DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.527 176.094 -0.944 0.000 1.182 1 V CA 0.000 62.176 62.300 -0.207 0.000 1.235 1 V CB 0.000 31.637 31.823 -0.311 0.000 1.184 2 G N 0.443 108.075 108.800 -1.946 0.000 2.452 2 G HA2 0.640 4.600 3.960 -0.000 0.000 0.324 2 G HA3 0.640 4.600 3.960 -0.000 0.000 0.324 2 G C -0.428 173.693 174.900 -1.300 0.000 1.214 2 G CA -0.241 43.870 45.100 -1.649 0.000 0.947 2 G HN 0.807 nan 8.290 nan 0.000 0.478 3 R N -0.144 119.952 120.500 -0.673 0.000 2.412 3 R HA 0.232 4.572 4.340 -0.000 0.000 0.212 3 R C 0.816 177.087 176.300 -0.049 0.000 0.878 3 R CA 0.294 56.071 56.100 -0.538 0.000 1.022 3 R CB 0.457 30.544 30.300 -0.355 0.000 1.265 3 R HN 0.491 nan 8.270 nan 0.000 0.620 4 R N -0.040 120.521 120.500 0.101 0.000 2.514 4 R HA 0.747 5.087 4.340 -0.000 0.000 0.301 4 R C -1.126 175.317 176.300 0.239 0.000 0.962 4 R CA -0.546 55.660 56.100 0.177 0.000 0.882 4 R CB 2.112 32.455 30.300 0.071 0.000 1.143 4 R HN 0.109 nan 8.270 nan 0.000 0.452 5 A N 2.391 125.293 122.820 0.136 0.000 2.469 5 A HA 0.664 4.984 4.320 -0.000 0.000 0.299 5 A C -1.706 175.838 177.584 -0.067 0.000 1.098 5 A CA -0.664 51.353 52.037 -0.033 0.000 0.737 5 A CB 1.765 20.593 19.000 -0.287 0.000 1.312 5 A HN 0.479 nan 8.150 nan 0.000 0.414 6 L N 2.049 123.203 121.223 -0.116 0.000 2.415 6 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 6 L C -1.318 175.396 176.870 -0.260 0.000 0.984 6 L CA -0.256 54.500 54.840 -0.139 0.000 0.853 6 L CB 0.561 42.575 42.059 -0.074 0.000 1.215 6 L HN 0.562 nan 8.230 nan 0.000 0.419 7 I N 5.365 125.785 120.570 -0.250 0.000 2.365 7 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 7 I C -0.492 175.416 176.117 -0.348 0.000 1.004 7 I CA -0.849 60.275 61.300 -0.293 0.000 1.311 7 I CB 1.643 39.513 38.000 -0.217 0.000 1.401 7 I HN 0.255 nan 8.210 nan 0.000 0.491 8 V N 7.048 126.674 119.914 -0.481 0.000 2.407 8 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 8 V C -0.347 175.557 176.094 -0.315 0.000 1.018 8 V CA -0.624 61.352 62.300 -0.540 0.000 0.842 8 V CB 1.762 32.995 31.823 -0.982 0.000 0.996 8 V HN 0.438 nan 8.190 nan 0.000 0.426 9 L N 4.761 125.866 121.223 -0.197 0.000 2.325 9 L HA 0.906 5.245 4.340 -0.000 0.000 0.278 9 L C 0.332 177.216 176.870 0.025 0.000 1.023 9 L CA -0.111 54.709 54.840 -0.033 0.000 0.811 9 L CB 1.681 43.749 42.059 0.015 0.000 1.249 9 L HN 0.686 nan 8.230 nan 0.000 0.431 10 A N 4.328 127.235 122.820 0.145 0.000 3.204 10 A HA 0.500 4.820 4.320 -0.000 0.000 0.327 10 A C -0.854 176.940 177.584 0.350 0.000 0.998 10 A CA -0.342 51.823 52.037 0.213 0.000 0.891 10 A CB -0.664 18.406 19.000 0.116 0.000 1.061 10 A HN 0.772 nan 8.150 nan 0.000 0.478 11 H N -0.005 119.234 119.070 0.282 0.000 2.930 11 H HA 0.394 4.950 4.556 -0.000 0.000 0.371 11 H C 0.695 175.887 175.328 -0.226 0.000 1.169 11 H CA 0.235 56.309 56.048 0.044 0.000 1.157 11 H CB 2.571 32.370 29.762 0.061 0.000 1.789 11 H HN 0.343 nan 8.280 nan 0.000 0.547 12 S N 1.726 117.207 115.700 -0.364 0.000 2.503 12 S HA 0.125 4.594 4.470 -0.000 0.000 0.217 12 S C 0.170 174.701 174.600 -0.115 0.000 0.999 12 S CA -0.185 57.695 58.200 -0.533 0.000 0.914 12 S CB 0.590 63.226 63.200 -0.940 0.000 0.782 12 S HN 0.440 nan 8.310 nan 0.000 0.520 13 E N 1.404 121.621 120.200 0.028 0.000 2.212 13 E HA 0.443 4.793 4.350 -0.000 0.000 0.270 13 E C 0.255 176.671 176.600 -0.307 0.000 0.956 13 E CA -0.737 55.579 56.400 -0.141 0.000 0.825 13 E CB 0.886 30.522 29.700 -0.107 0.000 1.167 13 E HN 0.105 nan 8.360 nan 0.000 0.400 14 R N 0.048 120.302 120.500 -0.411 0.000 2.254 14 R HA 0.024 4.364 4.340 -0.000 0.000 0.195 14 R C 1.587 177.601 176.300 -0.477 0.000 0.957 14 R CA 0.610 56.206 56.100 -0.840 0.000 1.024 14 R CB -1.171 28.646 30.300 -0.805 0.000 0.952 14 R HN 0.588 nan 8.270 nan 0.000 0.484 15 T N -1.128 113.271 114.554 -0.257 0.000 3.148 15 T HA 0.034 4.383 4.350 -0.000 0.000 0.253 15 T C 0.827 175.472 174.700 -0.091 0.000 1.134 15 T CA 0.014 62.038 62.100 -0.127 0.000 1.051 15 T CB -0.236 68.578 68.868 -0.091 0.000 0.959 15 T HN 0.181 nan 8.240 nan 0.000 0.525 16 S N 0.530 116.121 115.700 -0.181 0.000 2.564 16 S HA 0.333 4.803 4.470 -0.000 0.000 0.278 16 S C 0.667 175.246 174.600 -0.035 0.000 1.333 16 S CA -0.909 57.156 58.200 -0.224 0.000 1.048 16 S CB 0.438 63.103 63.200 -0.891 0.000 0.900 16 S HN 0.209 nan 8.310 nan 0.000 0.505 17 F N 3.067 122.962 119.950 -0.092 0.000 2.126 17 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 17 F C 2.150 177.930 175.800 -0.033 0.000 1.096 17 F CA 1.931 59.907 58.000 -0.040 0.000 1.255 17 F CB -0.506 38.471 39.000 -0.038 0.000 0.997 17 F HN 0.677 nan 8.300 nan 0.000 0.479 18 N N -0.552 118.173 118.700 0.043 0.000 2.149 18 N HA -0.274 4.466 4.740 -0.000 0.000 0.188 18 N C 1.844 177.310 175.510 -0.074 0.000 1.019 18 N CA 1.581 54.636 53.050 0.007 0.000 0.857 18 N CB -0.681 37.916 38.487 0.183 0.000 0.997 18 N HN 0.427 nan 8.380 nan 0.000 0.426 19 Y N 1.695 121.877 120.300 -0.196 0.000 2.089 19 Y HA -0.192 4.357 4.550 -0.000 0.000 0.282 19 Y C 2.380 178.186 175.900 -0.157 0.000 1.139 19 Y CA 1.817 59.822 58.100 -0.159 0.000 1.123 19 Y CB -0.839 37.514 38.460 -0.177 0.000 0.980 19 Y HN 0.076 nan 8.280 nan 0.000 0.493 20 A N 0.767 123.485 122.820 -0.170 0.000 1.859 20 A HA -0.325 3.994 4.320 -0.000 0.000 0.218 20 A C 2.286 179.680 177.584 -0.316 0.000 1.209 20 A CA 2.650 54.535 52.037 -0.253 0.000 0.639 20 A CB -1.078 17.752 19.000 -0.284 0.000 0.835 20 A HN 0.554 nan 8.150 nan 0.000 0.450 21 M N -0.423 118.947 119.600 -0.382 0.000 2.128 21 M HA -0.263 4.217 4.480 -0.000 0.000 0.253 21 M C 2.117 178.424 176.300 0.012 0.000 1.079 21 M CA 2.418 57.629 55.300 -0.148 0.000 1.082 21 M CB -1.176 31.297 32.600 -0.213 0.000 1.335 21 M HN 0.655 nan 8.290 nan 0.000 0.401 22 K N 0.036 120.342 120.400 -0.156 0.000 1.984 22 K HA -0.156 4.163 4.320 -0.000 0.000 0.209 22 K C 1.843 178.276 176.600 -0.279 0.000 1.046 22 K CA 1.158 57.329 56.287 -0.193 0.000 0.934 22 K CB 0.002 32.320 32.500 -0.304 0.000 0.717 22 K HN 0.213 nan 8.250 nan 0.000 0.438 23 E N 0.637 120.597 120.200 -0.399 0.000 2.049 23 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 23 E C 2.022 178.476 176.600 -0.242 0.000 1.007 23 E CA 1.378 57.583 56.400 -0.325 0.000 0.809 23 E CB -0.453 29.056 29.700 -0.318 0.000 0.749 23 E HN 0.453 nan 8.360 nan 0.000 0.450 24 A N 1.570 124.255 122.820 -0.225 0.000 1.927 24 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 24 A C 2.423 179.809 177.584 -0.329 0.000 1.185 24 A CA 2.668 54.578 52.037 -0.212 0.000 0.639 24 A CB -0.689 18.221 19.000 -0.150 0.000 0.820 24 A HN 0.311 nan 8.150 nan 0.000 0.451 25 A N -0.373 122.209 122.820 -0.397 0.000 1.841 25 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 25 A C 2.567 179.903 177.584 -0.414 0.000 1.195 25 A CA 2.213 53.896 52.037 -0.589 0.000 0.611 25 A CB -1.225 17.509 19.000 -0.443 0.000 0.835 25 A HN 1.184 nan 8.150 nan 0.000 0.443 26 A N -0.230 122.413 122.820 -0.295 0.000 1.933 26 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 26 A C 2.467 179.944 177.584 -0.179 0.000 1.175 26 A CA 2.184 54.087 52.037 -0.225 0.000 0.628 26 A CB -1.030 17.860 19.000 -0.183 0.000 0.814 26 A HN 1.030 nan 8.150 nan 0.000 0.444 27 A N 0.098 122.810 122.820 -0.179 0.000 1.834 27 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 27 A C 2.586 180.098 177.584 -0.122 0.000 1.203 27 A CA 2.523 54.482 52.037 -0.130 0.000 0.621 27 A CB -1.387 17.538 19.000 -0.126 0.000 0.841 27 A HN 1.181 nan 8.150 nan 0.000 0.446 28 A N -1.010 121.710 122.820 -0.167 0.000 1.892 28 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 28 A C 2.083 179.609 177.584 -0.098 0.000 1.188 28 A CA 1.960 53.911 52.037 -0.144 0.000 0.631 28 A CB -0.735 18.133 19.000 -0.221 0.000 0.822 28 A HN 0.477 nan 8.150 nan 0.000 0.447 29 L N -0.334 120.786 121.223 -0.171 0.000 2.187 29 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 29 L C 2.365 179.309 176.870 0.123 0.000 1.100 29 L CA 1.918 56.699 54.840 -0.099 0.000 0.765 29 L CB -0.405 41.431 42.059 -0.371 0.000 0.904 29 L HN 0.376 nan 8.230 nan 0.000 0.437 30 K N -0.982 119.432 120.400 0.022 0.000 2.062 30 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 30 K C 2.069 178.691 176.600 0.037 0.000 1.051 30 K CA 0.964 57.275 56.287 0.040 0.000 0.941 30 K CB -0.043 32.451 32.500 -0.009 0.000 0.719 30 K HN 0.259 nan 8.250 nan 0.000 0.440 31 K N 1.066 121.475 120.400 0.014 0.000 2.020 31 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 31 K C 1.766 178.375 176.600 0.014 0.000 1.050 31 K CA 1.224 57.513 56.287 0.004 0.000 0.929 31 K CB -0.020 32.475 32.500 -0.008 0.000 0.714 31 K HN -0.058 nan 8.250 nan 0.000 0.443 32 K N -0.322 120.109 120.400 0.052 0.000 2.585 32 K HA -0.068 4.252 4.320 -0.000 0.000 0.194 32 K C 1.136 177.708 176.600 -0.047 0.000 1.037 32 K CA 1.066 57.374 56.287 0.036 0.000 0.964 32 K CB 0.133 32.708 32.500 0.125 0.000 0.787 32 K HN 0.581 nan 8.250 nan 0.000 0.488 33 G N 0.236 109.024 108.800 -0.019 0.000 2.179 33 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.220 33 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.220 33 G C -0.267 174.576 174.900 -0.094 0.000 0.990 33 G CA -0.261 44.786 45.100 -0.088 0.000 0.646 33 G HN 0.195 nan 8.290 nan 0.000 0.517 34 W N 0.908 122.152 121.300 -0.094 0.000 2.126 34 W HA 0.580 5.240 4.660 -0.000 0.000 0.346 34 W C 0.895 177.360 176.519 -0.090 0.000 1.279 34 W CA -0.224 57.058 57.345 -0.105 0.000 1.259 34 W CB 0.512 29.905 29.460 -0.112 0.000 1.133 34 W HN 0.078 nan 8.180 nan 0.000 0.592 35 E N 1.601 121.921 120.200 0.201 0.000 2.261 35 E HA 0.186 4.536 4.350 -0.000 0.000 0.239 35 E C -0.782 175.862 176.600 0.072 0.000 0.991 35 E CA -0.450 56.004 56.400 0.089 0.000 0.847 35 E CB 0.447 30.176 29.700 0.048 0.000 1.223 35 E HN 0.103 nan 8.360 nan 0.000 0.446 36 V N 2.495 122.430 119.914 0.034 0.000 2.599 36 V HA -0.002 4.118 4.120 -0.000 0.000 0.300 36 V C 0.342 176.415 176.094 -0.034 0.000 1.034 36 V CA -0.028 62.251 62.300 -0.034 0.000 1.115 36 V CB 0.719 32.493 31.823 -0.081 0.000 0.934 36 V HN 0.251 nan 8.190 nan 0.000 0.485 37 V N 4.921 124.806 119.914 -0.049 0.000 2.409 37 V HA 0.378 4.498 4.120 -0.000 0.000 0.290 37 V C 0.063 176.115 176.094 -0.069 0.000 1.017 37 V CA -0.717 61.561 62.300 -0.036 0.000 0.841 37 V CB 1.331 33.149 31.823 -0.009 0.000 1.003 37 V HN 0.936 nan 8.190 nan 0.000 0.426 38 E N 1.993 122.155 120.200 -0.064 0.000 2.314 38 E HA 0.605 4.954 4.350 -0.000 0.000 0.262 38 E C -0.347 176.204 176.600 -0.081 0.000 1.093 38 E CA -0.458 55.888 56.400 -0.089 0.000 0.908 38 E CB 1.409 31.065 29.700 -0.073 0.000 1.091 38 E HN 0.567 nan 8.360 nan 0.000 0.425 39 S N 1.389 117.010 115.700 -0.131 0.000 2.486 39 S HA 0.013 4.482 4.470 -0.000 0.000 0.144 39 S C -1.111 173.387 174.600 -0.169 0.000 1.542 39 S CA -0.531 57.578 58.200 -0.152 0.000 1.262 39 S CB 0.218 63.257 63.200 -0.268 0.000 1.462 39 S HN 0.433 nan 8.310 nan 0.000 0.381 40 D N 2.949 123.312 120.400 -0.061 0.000 2.441 40 D HA 0.091 4.730 4.640 -0.000 0.000 0.243 40 D C 1.408 177.723 176.300 0.024 0.000 1.257 40 D CA -0.045 53.958 54.000 0.005 0.000 1.027 40 D CB 0.101 40.950 40.800 0.082 0.000 1.084 40 D HN 0.422 nan 8.370 nan 0.000 0.514 41 L N 2.823 124.013 121.223 -0.056 0.000 2.010 41 L HA -0.306 4.033 4.340 -0.000 0.000 0.219 41 L C 1.864 178.769 176.870 0.058 0.000 1.077 41 L CA 1.482 56.290 54.840 -0.053 0.000 0.773 41 L CB -0.635 41.311 42.059 -0.189 0.000 0.892 41 L HN 0.457 nan 8.230 nan 0.000 0.436 42 Y N -0.362 119.977 120.300 0.065 0.000 2.224 42 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 42 Y C 2.566 178.513 175.900 0.079 0.000 1.146 42 Y CA 1.349 59.498 58.100 0.082 0.000 1.182 42 Y CB -0.403 38.106 38.460 0.082 0.000 0.983 42 Y HN 0.161 nan 8.280 nan 0.000 0.524 43 A N -0.645 122.310 122.820 0.225 0.000 2.066 43 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 43 A C 1.851 179.507 177.584 0.121 0.000 1.157 43 A CA 1.246 53.372 52.037 0.149 0.000 0.670 43 A CB -0.621 18.453 19.000 0.123 0.000 0.804 43 A HN 0.458 nan 8.150 nan 0.000 0.453 44 M N 0.459 120.137 119.600 0.128 0.000 2.505 44 M HA 0.055 4.535 4.480 -0.000 0.000 0.230 44 M C 0.520 176.906 176.300 0.144 0.000 1.153 44 M CA 0.247 55.629 55.300 0.136 0.000 0.997 44 M CB -0.352 32.351 32.600 0.172 0.000 1.606 44 M HN 0.592 nan 8.290 nan 0.000 0.481 45 N N 0.749 119.521 118.700 0.120 0.000 2.696 45 N HA -0.284 4.455 4.740 -0.000 0.000 0.254 45 N C -0.555 174.999 175.510 0.073 0.000 0.988 45 N CA 0.467 53.564 53.050 0.079 0.000 0.775 45 N CB -2.414 36.108 38.487 0.058 0.000 0.933 45 N HN 0.437 nan 8.380 nan 0.000 0.539 46 F N 1.201 121.136 119.950 -0.024 0.000 2.612 46 F HA 0.032 4.559 4.527 -0.000 0.000 0.389 46 F C 1.061 176.849 175.800 -0.021 0.000 1.055 46 F CA -0.197 57.802 58.000 -0.001 0.000 1.232 46 F CB 0.193 39.208 39.000 0.025 0.000 1.044 46 F HN 0.378 nan 8.300 nan 0.000 0.560 47 N N 8.361 126.600 118.700 -0.768 0.000 2.405 47 N HA 0.137 4.877 4.740 -0.000 0.000 0.260 47 N C -1.935 173.180 175.510 -0.658 0.000 1.152 47 N CA -1.404 51.315 53.050 -0.550 0.000 0.948 47 N CB 0.871 39.104 38.487 -0.422 0.000 1.111 47 N HN 0.390 nan 8.380 nan 0.000 0.485 48 P HA 0.129 nan 4.420 nan 0.000 0.261 48 P C -0.260 177.022 177.300 -0.029 0.000 1.268 48 P CA 0.139 63.245 63.100 0.010 0.000 0.833 48 P CB 0.368 32.118 31.700 0.083 0.000 1.231 49 I N 3.205 123.722 120.570 -0.089 0.000 2.310 49 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 49 I C 1.221 177.284 176.117 -0.089 0.000 1.073 49 I CA -1.887 59.367 61.300 -0.077 0.000 1.216 49 I CB 0.047 38.008 38.000 -0.064 0.000 1.415 49 I HN -0.063 nan 8.210 nan 0.000 0.480 50 I N 4.505 124.988 120.570 -0.144 0.000 2.741 50 I HA 0.249 4.419 4.170 -0.000 0.000 0.288 50 I C 0.347 176.398 176.117 -0.110 0.000 1.192 50 I CA 0.556 61.708 61.300 -0.246 0.000 1.426 50 I CB 0.285 37.803 38.000 -0.802 0.000 1.367 50 I HN 0.653 nan 8.210 nan 0.000 0.563 51 S N 5.017 120.786 115.700 0.116 0.000 2.596 51 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 51 S C 0.689 175.453 174.600 0.274 0.000 1.155 51 S CA -0.971 57.334 58.200 0.175 0.000 0.827 51 S CB 1.758 64.985 63.200 0.045 0.000 1.130 51 S HN 0.896 nan 8.310 nan 0.000 0.467 52 R N 1.186 121.688 120.500 0.003 0.000 2.249 52 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 52 R C 1.570 177.806 176.300 -0.107 0.000 1.121 52 R CA 1.532 57.431 56.100 -0.335 0.000 0.997 52 R CB -0.640 29.042 30.300 -1.030 0.000 0.867 52 R HN 0.787 nan 8.270 nan 0.000 0.465 53 K N 1.247 121.622 120.400 -0.043 0.000 2.442 53 K HA -0.133 4.187 4.320 -0.000 0.000 0.198 53 K C 0.457 177.069 176.600 0.019 0.000 1.044 53 K CA 1.576 57.847 56.287 -0.027 0.000 0.948 53 K CB 0.062 32.545 32.500 -0.028 0.000 0.762 53 K HN 0.133 nan 8.250 nan 0.000 0.472 54 D N 0.556 121.012 120.400 0.093 0.000 2.317 54 D HA -0.010 4.629 4.640 -0.000 0.000 0.211 54 D C 0.077 176.421 176.300 0.072 0.000 0.966 54 D CA 0.646 54.712 54.000 0.110 0.000 0.876 54 D CB 0.116 41.056 40.800 0.234 0.000 0.927 54 D HN 0.203 nan 8.370 nan 0.000 0.519 55 I N 1.174 121.777 120.570 0.056 0.000 2.312 55 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 55 I C 0.415 176.536 176.117 0.006 0.000 1.008 55 I CA -0.366 60.963 61.300 0.047 0.000 1.226 55 I CB 1.477 39.515 38.000 0.064 0.000 1.371 55 I HN -0.238 nan 8.210 nan 0.000 0.468 56 T N 2.811 117.370 114.554 0.007 0.000 2.743 56 T HA 0.832 5.182 4.350 -0.000 0.000 0.293 56 T C 0.215 174.840 174.700 -0.125 0.000 0.945 56 T CA -0.194 61.881 62.100 -0.042 0.000 1.030 56 T CB 1.008 69.862 68.868 -0.023 0.000 0.912 56 T HN 1.186 nan 8.240 nan 0.000 0.483 57 G N 2.297 111.009 108.800 -0.147 0.000 2.408 57 G HA2 0.062 4.021 3.960 -0.000 0.000 0.682 57 G HA3 0.062 4.021 3.960 -0.000 0.000 0.682 57 G C -1.176 173.630 174.900 -0.157 0.000 1.303 57 G CA -1.323 43.638 45.100 -0.231 0.000 0.966 57 G HN 0.752 nan 8.290 nan 0.000 0.560 58 K N 0.481 120.793 120.400 -0.148 0.000 2.436 58 K HA 0.227 4.546 4.320 -0.000 0.000 0.282 58 K C 0.811 177.397 176.600 -0.024 0.000 1.044 58 K CA -0.056 56.188 56.287 -0.072 0.000 1.028 58 K CB 0.358 32.826 32.500 -0.053 0.000 0.919 58 K HN 0.444 nan 8.250 nan 0.000 0.474 59 L N 3.463 124.687 121.223 0.001 0.000 2.360 59 L HA 0.057 4.397 4.340 -0.000 0.000 0.276 59 L C 1.610 178.519 176.870 0.066 0.000 1.121 59 L CA -0.384 54.491 54.840 0.058 0.000 0.845 59 L CB 0.425 42.527 42.059 0.071 0.000 1.143 59 L HN 0.498 nan 8.230 nan 0.000 0.452 60 K N 1.662 122.110 120.400 0.080 0.000 2.362 60 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 60 K C 0.347 176.984 176.600 0.062 0.000 1.045 60 K CA 1.375 57.699 56.287 0.063 0.000 0.936 60 K CB -0.028 32.507 32.500 0.059 0.000 0.747 60 K HN 0.566 nan 8.250 nan 0.000 0.467 61 D N -1.432 119.021 120.400 0.088 0.000 2.823 61 D HA 0.169 4.809 4.640 -0.000 0.000 0.255 61 D C -2.254 174.114 176.300 0.114 0.000 1.257 61 D CA -1.523 52.527 54.000 0.084 0.000 0.803 61 D CB 0.936 41.781 40.800 0.076 0.000 1.384 61 D HN -0.147 nan 8.370 nan 0.000 0.541 62 P HA -0.172 nan 4.420 nan 0.000 0.217 62 P C 1.233 178.582 177.300 0.082 0.000 1.151 62 P CA 1.687 64.827 63.100 0.067 0.000 0.849 62 P CB 0.374 32.089 31.700 0.025 0.000 0.787 63 A N -0.262 122.599 122.820 0.069 0.000 1.908 63 A HA -0.222 4.098 4.320 -0.000 0.000 0.211 63 A C 1.200 178.837 177.584 0.088 0.000 1.225 63 A CA 1.604 53.678 52.037 0.062 0.000 0.689 63 A CB -1.567 17.461 19.000 0.047 0.000 0.843 63 A HN 0.222 nan 8.150 nan 0.000 0.472 64 N N -0.400 118.354 118.700 0.089 0.000 2.678 64 N HA 0.373 5.113 4.740 -0.000 0.000 0.231 64 N C -1.138 174.450 175.510 0.130 0.000 1.038 64 N CA -0.396 52.711 53.050 0.096 0.000 0.932 64 N CB 0.352 38.871 38.487 0.052 0.000 1.176 64 N HN 0.394 nan 8.380 nan 0.000 0.511 65 F N 2.498 122.468 119.950 0.032 0.000 2.506 65 F HA 0.106 4.633 4.527 0.000 0.000 0.371 65 F C -0.079 175.758 175.800 0.062 0.000 1.078 65 F CA -0.019 58.007 58.000 0.044 0.000 1.195 65 F CB 0.399 39.428 39.000 0.047 0.000 1.099 65 F HN 0.322 nan 8.300 nan 0.000 0.548 66 Q N 6.513 125.919 119.800 -0.658 0.000 2.339 66 Q HA 0.071 4.411 4.340 -0.000 0.000 0.268 66 Q C 0.123 175.689 176.000 -0.724 0.000 1.027 66 Q CA -0.710 54.745 55.803 -0.580 0.000 0.759 66 Q CB 1.514 30.122 28.738 -0.217 0.000 1.244 66 Q HN 0.920 nan 8.270 nan 0.000 0.464 67 Y N 5.416 125.190 120.300 -0.876 0.000 2.030 67 Y HA -0.298 4.252 4.550 -0.000 0.000 0.272 67 Y C -1.041 174.761 175.900 -0.164 0.000 1.185 67 Y CA 2.659 60.489 58.100 -0.449 0.000 1.120 67 Y CB -0.859 37.506 38.460 -0.159 0.000 0.955 67 Y HN 0.599 nan 8.280 nan 0.000 0.495 68 P HA -0.325 nan 4.420 nan 0.000 0.211 68 P C 1.578 178.843 177.300 -0.059 0.000 1.181 68 P CA 2.898 66.020 63.100 0.037 0.000 0.929 68 P CB -0.493 31.276 31.700 0.114 0.000 0.789 69 A N -0.273 122.518 122.820 -0.048 0.000 1.884 69 A HA -0.300 4.019 4.320 -0.000 0.000 0.219 69 A C 2.217 179.769 177.584 -0.053 0.000 1.197 69 A CA 2.164 54.179 52.037 -0.038 0.000 0.637 69 A CB -1.459 17.522 19.000 -0.031 0.000 0.827 69 A HN 0.143 nan 8.150 nan 0.000 0.450 70 E N 0.316 120.465 120.200 -0.084 0.000 2.038 70 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 70 E C 2.555 179.122 176.600 -0.055 0.000 1.000 70 E CA 1.780 58.170 56.400 -0.017 0.000 0.803 70 E CB -0.773 28.988 29.700 0.102 0.000 0.750 70 E HN 0.802 nan 8.360 nan 0.000 0.448 71 S N 0.608 116.183 115.700 -0.209 0.000 2.382 71 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 71 S C 2.325 176.884 174.600 -0.069 0.000 1.027 71 S CA 1.277 59.344 58.200 -0.222 0.000 0.991 71 S CB -0.712 62.174 63.200 -0.523 0.000 0.823 71 S HN 0.040 nan 8.310 nan 0.000 0.469 72 V N 1.769 121.646 119.914 -0.062 0.000 2.295 72 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 72 V C 2.487 178.604 176.094 0.038 0.000 1.049 72 V CA 1.807 64.102 62.300 -0.009 0.000 1.024 72 V CB -0.885 30.915 31.823 -0.039 0.000 0.648 72 V HN 0.416 nan 8.190 nan 0.000 0.447 73 L N 0.751 121.978 121.223 0.008 0.000 2.017 73 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 73 L C 2.510 179.366 176.870 -0.023 0.000 1.073 73 L CA 2.394 57.236 54.840 0.002 0.000 0.745 73 L CB -1.011 41.063 42.059 0.024 0.000 0.894 73 L HN 0.249 nan 8.230 nan 0.000 0.432 74 A N -1.621 121.214 122.820 0.024 0.000 1.940 74 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 74 A C 2.290 179.851 177.584 -0.037 0.000 1.176 74 A CA 2.066 54.125 52.037 0.036 0.000 0.631 74 A CB -1.154 17.898 19.000 0.088 0.000 0.814 74 A HN 0.645 nan 8.150 nan 0.000 0.446 75 Y N 0.625 120.860 120.300 -0.108 0.000 2.133 75 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 75 Y C 2.215 178.037 175.900 -0.131 0.000 1.134 75 Y CA 2.130 60.162 58.100 -0.113 0.000 1.133 75 Y CB -0.325 38.083 38.460 -0.087 0.000 0.987 75 Y HN 0.271 nan 8.280 nan 0.000 0.502 76 K N 0.118 120.416 120.400 -0.169 0.000 2.103 76 K HA -0.196 4.123 4.320 -0.000 0.000 0.207 76 K C 1.679 178.093 176.600 -0.309 0.000 1.048 76 K CA 2.057 58.197 56.287 -0.246 0.000 0.930 76 K CB -0.189 32.252 32.500 -0.099 0.000 0.716 76 K HN 0.525 nan 8.250 nan 0.000 0.444 77 E N -0.532 119.443 120.200 -0.375 0.000 2.474 77 E HA 0.062 4.412 4.350 -0.000 0.000 0.194 77 E C 0.379 176.637 176.600 -0.570 0.000 1.041 77 E CA 0.246 56.337 56.400 -0.514 0.000 0.874 77 E CB 0.562 29.801 29.700 -0.770 0.000 0.914 77 E HN 0.405 nan 8.360 nan 0.000 0.498 78 G N 1.850 110.378 108.800 -0.452 0.000 2.370 78 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.268 78 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.268 78 G C -0.076 174.795 174.900 -0.049 0.000 1.122 78 G CA 0.150 45.106 45.100 -0.240 0.000 0.963 78 G HN 0.558 nan 8.290 nan 0.000 0.500 79 H N -1.240 117.806 119.070 -0.041 0.000 3.058 79 H HA 0.312 4.868 4.556 -0.000 0.000 0.266 79 H C 1.615 176.940 175.328 -0.005 0.000 1.135 79 H CA -0.816 55.220 56.048 -0.020 0.000 1.174 79 H CB 0.700 30.453 29.762 -0.015 0.000 1.581 79 H HN 0.387 nan 8.280 nan 0.000 0.553 80 L N 1.082 122.368 121.223 0.105 0.000 2.476 80 L HA 0.067 4.406 4.340 -0.000 0.000 0.264 80 L C 0.763 177.670 176.870 0.062 0.000 1.224 80 L CA -0.090 54.796 54.840 0.077 0.000 0.821 80 L CB 0.584 42.685 42.059 0.071 0.000 1.101 80 L HN 0.115 nan 8.230 nan 0.000 0.488 81 S N 1.160 116.892 115.700 0.054 0.000 2.572 81 S HA 0.083 4.553 4.470 -0.000 0.000 0.279 81 S C -1.447 173.179 174.600 0.043 0.000 1.341 81 S CA -1.000 57.224 58.200 0.040 0.000 1.043 81 S CB 1.278 64.495 63.200 0.029 0.000 0.887 81 S HN 0.407 nan 8.310 nan 0.000 0.516 82 P HA -0.207 nan 4.420 nan 0.000 0.217 82 P C 1.081 178.419 177.300 0.063 0.000 1.158 82 P CA 1.423 64.548 63.100 0.042 0.000 0.887 82 P CB -0.025 31.695 31.700 0.034 0.000 0.792 83 D N -0.905 119.539 120.400 0.072 0.000 2.218 83 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 83 D C 1.862 178.273 176.300 0.184 0.000 0.976 83 D CA 1.248 55.326 54.000 0.129 0.000 0.853 83 D CB -1.178 39.685 40.800 0.104 0.000 0.939 83 D HN 0.238 nan 8.370 nan 0.000 0.481 84 I N 0.136 120.783 120.570 0.128 0.000 2.296 84 I HA -0.167 4.002 4.170 -0.000 0.000 0.242 84 I C 2.509 178.653 176.117 0.045 0.000 1.087 84 I CA 0.346 61.714 61.300 0.113 0.000 1.393 84 I CB -0.035 38.014 38.000 0.082 0.000 1.093 84 I HN -0.108 nan 8.210 nan 0.000 0.421 85 V N 1.407 121.341 119.914 0.034 0.000 2.324 85 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 85 V C 2.763 178.872 176.094 0.025 0.000 1.060 85 V CA 2.115 64.420 62.300 0.008 0.000 1.042 85 V CB -1.129 30.705 31.823 0.018 0.000 0.650 85 V HN 0.503 nan 8.190 nan 0.000 0.450 86 A N -0.375 122.482 122.820 0.063 0.000 1.892 86 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 86 A C 2.208 179.856 177.584 0.107 0.000 1.188 86 A CA 1.924 54.011 52.037 0.083 0.000 0.631 86 A CB -0.485 18.576 19.000 0.102 0.000 0.822 86 A HN 0.538 nan 8.150 nan 0.000 0.447 87 E N 0.037 120.320 120.200 0.138 0.000 2.106 87 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 87 E C 2.189 178.878 176.600 0.148 0.000 0.984 87 E CA 1.256 57.769 56.400 0.189 0.000 0.806 87 E CB -0.448 29.384 29.700 0.221 0.000 0.750 87 E HN 0.793 nan 8.360 nan 0.000 0.458 88 Q N 0.399 120.203 119.800 0.005 0.000 2.226 88 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 88 Q C 2.016 178.068 176.000 0.086 0.000 0.975 88 Q CA 0.751 56.479 55.803 -0.126 0.000 0.866 88 Q CB -0.037 28.346 28.738 -0.592 0.000 0.915 88 Q HN 0.145 nan 8.270 nan 0.000 0.440 89 K N 1.116 121.566 120.400 0.084 0.000 2.103 89 K HA -0.068 4.251 4.320 -0.000 0.000 0.204 89 K C 1.827 178.506 176.600 0.133 0.000 1.052 89 K CA 0.803 57.155 56.287 0.109 0.000 0.945 89 K CB 0.009 32.554 32.500 0.076 0.000 0.722 89 K HN 0.154 nan 8.250 nan 0.000 0.443 90 K N 0.762 121.248 120.400 0.143 0.000 2.283 90 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 90 K C 2.044 178.745 176.600 0.167 0.000 1.048 90 K CA 0.492 56.862 56.287 0.138 0.000 0.948 90 K CB 0.091 32.674 32.500 0.138 0.000 0.742 90 K HN 0.083 nan 8.250 nan 0.000 0.458 91 L N 0.289 121.656 121.223 0.240 0.000 2.307 91 L HA -0.071 4.268 4.340 -0.000 0.000 0.211 91 L C 2.244 179.207 176.870 0.155 0.000 1.099 91 L CA 0.595 55.579 54.840 0.240 0.000 0.816 91 L CB 0.129 42.434 42.059 0.411 0.000 0.952 91 L HN 0.084 nan 8.230 nan 0.000 0.455 92 E N 0.600 120.944 120.200 0.239 0.000 2.031 92 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 92 E C 2.063 178.739 176.600 0.126 0.000 0.994 92 E CA 1.827 58.357 56.400 0.216 0.000 0.800 92 E CB -0.117 29.730 29.700 0.245 0.000 0.752 92 E HN 0.396 nan 8.360 nan 0.000 0.447 93 A N 1.144 124.031 122.820 0.112 0.000 1.902 93 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 93 A C 1.525 179.155 177.584 0.077 0.000 1.181 93 A CA 1.104 53.191 52.037 0.083 0.000 0.623 93 A CB -1.192 17.851 19.000 0.071 0.000 0.818 93 A HN 0.402 nan 8.150 nan 0.000 0.443 94 A N -0.187 122.682 122.820 0.082 0.000 2.586 94 A HA 0.242 4.562 4.320 -0.000 0.000 0.231 94 A C 0.621 178.278 177.584 0.122 0.000 1.055 94 A CA 0.747 52.837 52.037 0.088 0.000 0.756 94 A CB 0.129 19.174 19.000 0.075 0.000 0.988 94 A HN 0.492 nan 8.150 nan 0.000 0.509 95 D N -0.254 120.244 120.400 0.164 0.000 2.766 95 D HA 0.123 4.763 4.640 -0.000 0.000 0.284 95 D C 0.027 176.578 176.300 0.418 0.000 1.050 95 D CA 0.332 54.490 54.000 0.265 0.000 0.945 95 D CB 0.098 40.945 40.800 0.078 0.000 1.272 95 D HN 0.395 nan 8.370 nan 0.000 0.482 96 L N 1.556 122.949 121.223 0.284 0.000 2.325 96 L HA 0.433 4.772 4.340 -0.000 0.000 0.278 96 L C -1.151 175.719 176.870 -0.001 0.000 1.023 96 L CA -0.550 54.399 54.840 0.182 0.000 0.811 96 L CB 1.936 43.941 42.059 -0.090 0.000 1.249 96 L HN -0.282 nan 8.230 nan 0.000 0.431 97 V N 6.416 126.300 119.914 -0.050 0.000 2.462 97 V HA 0.422 4.542 4.120 -0.000 0.000 0.288 97 V C -0.025 175.914 176.094 -0.259 0.000 1.020 97 V CA -0.481 61.703 62.300 -0.193 0.000 0.857 97 V CB 1.132 32.857 31.823 -0.164 0.000 1.013 97 V HN 0.627 nan 8.190 nan 0.000 0.431 98 I N 4.413 124.794 120.570 -0.315 0.000 2.440 98 I HA 0.466 4.635 4.170 -0.000 0.000 0.294 98 I C -0.848 175.026 176.117 -0.404 0.000 0.995 98 I CA -0.169 61.026 61.300 -0.174 0.000 1.306 98 I CB 1.382 39.352 38.000 -0.050 0.000 1.407 98 I HN 0.439 nan 8.210 nan 0.000 0.501 99 F N 4.224 124.200 119.950 0.042 0.000 2.430 99 F HA 0.310 4.837 4.527 -0.000 0.000 0.362 99 F C 0.133 176.068 175.800 0.225 0.000 1.103 99 F CA -0.704 57.343 58.000 0.078 0.000 1.045 99 F CB 1.227 40.305 39.000 0.129 0.000 1.276 99 F HN 0.359 nan 8.300 nan 0.000 0.444 100 Q N 4.962 124.909 119.800 0.245 0.000 2.274 100 Q HA 0.672 5.012 4.340 -0.000 0.000 0.256 100 Q C -1.273 174.927 176.000 0.333 0.000 0.927 100 Q CA -0.359 55.550 55.803 0.177 0.000 0.939 100 Q CB 0.803 29.584 28.738 0.071 0.000 1.201 100 Q HN 0.482 nan 8.270 nan 0.000 0.426 101 F N 1.773 121.737 119.950 0.023 0.000 2.725 101 F HA 0.598 5.125 4.527 -0.000 0.000 0.311 101 F C -3.072 172.738 175.800 0.016 0.000 1.121 101 F CA -2.127 55.897 58.000 0.040 0.000 0.978 101 F CB 0.940 39.963 39.000 0.039 0.000 1.274 101 F HN 0.362 nan 8.300 nan 0.000 0.440 102 P HA 0.225 nan 4.420 nan 0.000 0.282 102 P C -0.595 176.738 177.300 0.054 0.000 1.262 102 P CA -0.061 63.032 63.100 -0.011 0.000 0.773 102 P CB 1.938 33.644 31.700 0.011 0.000 0.879 103 L N 4.161 125.322 121.223 -0.104 0.000 2.562 103 L HA 0.017 4.357 4.340 -0.000 0.000 0.271 103 L C 0.132 176.974 176.870 -0.047 0.000 1.167 103 L CA 1.090 55.920 54.840 -0.017 0.000 0.917 103 L CB -0.357 41.594 42.059 -0.181 0.000 1.187 103 L HN 0.344 nan 8.230 nan 0.000 0.482 104 Q N 4.743 124.576 119.800 0.055 0.000 2.331 104 Q HA 0.207 4.547 4.340 -0.000 0.000 0.267 104 Q C -1.060 175.004 176.000 0.107 0.000 1.006 104 Q CA -0.645 55.164 55.803 0.009 0.000 0.818 104 Q CB 1.059 29.868 28.738 0.119 0.000 1.276 104 Q HN 0.728 nan 8.270 nan 0.000 0.450 105 W N 3.501 124.736 121.300 -0.108 0.000 6.486 105 W HA -0.286 4.374 4.660 -0.000 0.000 0.411 105 W C -0.575 176.020 176.519 0.127 0.000 1.595 105 W CA 0.280 57.616 57.345 -0.016 0.000 1.075 105 W CB -1.838 27.672 29.460 0.084 0.000 2.798 105 W HN 0.875 nan 8.180 nan 0.000 1.534 106 F N -1.774 118.246 119.950 0.118 0.000 3.069 106 F HA -0.261 4.266 4.527 -0.000 0.000 0.285 106 F C 1.328 177.190 175.800 0.104 0.000 0.827 106 F CA 1.290 59.337 58.000 0.080 0.000 1.108 106 F CB -1.575 37.481 39.000 0.093 0.000 1.252 106 F HN 0.338 nan 8.300 nan 0.000 0.483 107 G N -1.064 107.872 108.800 0.226 0.000 2.782 107 G HA2 0.637 4.597 3.960 -0.000 0.000 0.304 107 G HA3 0.637 4.597 3.960 -0.000 0.000 0.304 107 G C -0.733 174.282 174.900 0.190 0.000 1.315 107 G CA -0.190 45.024 45.100 0.191 0.000 0.791 107 G HN 0.603 nan 8.290 nan 0.000 0.519 108 V N -1.274 118.661 119.914 0.035 0.000 2.732 108 V HA 0.564 4.684 4.120 -0.000 0.000 0.297 108 V C -2.296 173.786 176.094 -0.020 0.000 1.060 108 V CA -1.774 60.407 62.300 -0.197 0.000 1.038 108 V CB 0.752 32.303 31.823 -0.454 0.000 1.003 108 V HN 0.475 nan 8.190 nan 0.000 0.481 109 P HA 0.145 nan 4.420 nan 0.000 0.266 109 P C 0.856 178.179 177.300 0.038 0.000 1.193 109 P CA 0.721 63.865 63.100 0.074 0.000 0.770 109 P CB 0.619 32.382 31.700 0.105 0.000 0.836 110 A N 3.684 126.540 122.820 0.061 0.000 1.903 110 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 110 A C 2.046 179.645 177.584 0.024 0.000 1.191 110 A CA 1.970 54.031 52.037 0.039 0.000 0.638 110 A CB -1.657 17.366 19.000 0.038 0.000 0.823 110 A HN 0.700 nan 8.150 nan 0.000 0.451 111 I N -1.274 119.293 120.570 -0.005 0.000 2.335 111 I HA -0.224 3.945 4.170 -0.000 0.000 0.251 111 I C 2.183 178.302 176.117 0.004 0.000 1.129 111 I CA 1.578 62.868 61.300 -0.017 0.000 1.402 111 I CB -0.007 37.882 38.000 -0.185 0.000 1.069 111 I HN 0.389 nan 8.210 nan 0.000 0.424 112 L N 1.000 122.181 121.223 -0.071 0.000 2.131 112 L HA -0.130 4.209 4.340 -0.000 0.000 0.206 112 L C 2.278 179.086 176.870 -0.103 0.000 1.087 112 L CA 1.777 56.504 54.840 -0.189 0.000 0.767 112 L CB -0.829 41.062 42.059 -0.280 0.000 0.917 112 L HN 0.085 nan 8.230 nan 0.000 0.441 113 K N -0.075 120.353 120.400 0.046 0.000 2.097 113 K HA -0.023 4.296 4.320 -0.000 0.000 0.206 113 K C 1.976 178.666 176.600 0.151 0.000 1.049 113 K CA 1.559 57.953 56.287 0.179 0.000 0.933 113 K CB -0.957 31.594 32.500 0.085 0.000 0.717 113 K HN 0.359 nan 8.250 nan 0.000 0.442 114 G N -0.476 108.395 108.800 0.119 0.000 2.408 114 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.217 114 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.217 114 G C 1.448 176.508 174.900 0.267 0.000 1.150 114 G CA 0.656 45.851 45.100 0.159 0.000 0.776 114 G HN 0.536 nan 8.290 nan 0.000 0.542 115 W N 1.018 122.315 121.300 -0.004 0.000 2.338 115 W HA -0.035 4.625 4.660 -0.000 0.000 0.304 115 W C 2.081 178.476 176.519 -0.208 0.000 1.212 115 W CA 1.344 58.572 57.345 -0.195 0.000 1.264 115 W CB -0.311 28.745 29.460 -0.675 0.000 1.142 115 W HN 0.135 nan 8.180 nan 0.000 0.512 116 F N 1.106 121.012 119.950 -0.073 0.000 2.102 116 F HA -0.181 4.345 4.527 -0.000 0.000 0.298 116 F C 2.372 177.992 175.800 -0.299 0.000 1.105 116 F CA 2.206 59.887 58.000 -0.532 0.000 1.239 116 F CB -1.314 37.404 39.000 -0.470 0.000 0.991 116 F HN -0.039 nan 8.300 nan 0.000 0.474 117 E N -0.319 119.923 120.200 0.070 0.000 2.153 117 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 117 E C 2.198 178.870 176.600 0.121 0.000 0.988 117 E CA 1.047 57.481 56.400 0.056 0.000 0.811 117 E CB -0.169 29.521 29.700 -0.015 0.000 0.746 117 E HN 0.419 nan 8.360 nan 0.000 0.466 118 R N -0.022 120.549 120.500 0.118 0.000 2.237 118 R HA 0.064 4.404 4.340 -0.000 0.000 0.195 118 R C 2.141 178.533 176.300 0.153 0.000 0.956 118 R CA 0.359 56.580 56.100 0.201 0.000 1.029 118 R CB 0.450 30.871 30.300 0.203 0.000 0.972 118 R HN 0.047 nan 8.270 nan 0.000 0.493 119 V N 0.138 120.051 119.914 -0.001 0.000 2.575 119 V HA -0.004 4.116 4.120 -0.000 0.000 0.242 119 V C 0.672 177.011 176.094 0.408 0.000 1.045 119 V CA 0.810 63.108 62.300 -0.004 0.000 1.065 119 V CB -0.181 31.331 31.823 -0.519 0.000 0.717 119 V HN 0.037 nan 8.190 nan 0.000 0.467 120 F N 2.307 122.324 119.950 0.112 0.000 2.678 120 F HA 0.277 4.803 4.527 -0.000 0.000 0.358 120 F C 0.450 176.422 175.800 0.287 0.000 1.256 120 F CA -1.041 57.114 58.000 0.259 0.000 1.278 120 F CB -1.228 37.895 39.000 0.205 0.000 1.681 120 F HN -0.033 nan 8.300 nan 0.000 0.661 121 I N 0.280 121.089 120.570 0.397 0.000 2.713 121 I HA 0.274 4.444 4.170 -0.000 0.000 0.300 121 I C 1.359 177.447 176.117 -0.048 0.000 1.009 121 I CA -0.685 60.727 61.300 0.186 0.000 1.305 121 I CB 0.535 38.536 38.000 0.002 0.000 1.430 121 I HN 0.358 nan 8.210 nan 0.000 0.546 122 G N 2.335 110.992 108.800 -0.238 0.000 2.825 122 G HA2 0.077 4.037 3.960 -0.000 0.000 0.241 122 G HA3 0.077 4.037 3.960 -0.000 0.000 0.241 122 G C 0.671 175.270 174.900 -0.502 0.000 1.239 122 G CA 0.102 44.795 45.100 -0.678 0.000 0.859 122 G HN 0.803 nan 8.290 nan 0.000 0.598 123 E N -0.904 118.988 120.200 -0.512 0.000 4.072 123 E HA -0.380 3.969 4.350 -0.000 0.000 0.199 123 E C 1.510 177.891 176.600 -0.364 0.000 1.247 123 E CA 2.193 58.414 56.400 -0.297 0.000 2.229 123 E CB -1.476 28.209 29.700 -0.024 0.000 1.859 123 E HN 0.686 nan 8.360 nan 0.000 0.321 124 F N 1.423 120.990 119.950 -0.637 0.000 2.063 124 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 124 F C 2.262 177.698 175.800 -0.608 0.000 1.105 124 F CA 3.655 61.249 58.000 -0.676 0.000 1.215 124 F CB -0.541 37.796 39.000 -1.104 0.000 0.972 124 F HN 0.262 nan 8.300 nan 0.000 0.483 125 A N -2.455 119.790 122.820 -0.958 0.000 2.229 125 A HA 0.314 4.633 4.320 -0.000 0.000 0.211 125 A C -0.631 176.423 177.584 -0.884 0.000 1.193 125 A CA 0.670 51.910 52.037 -1.328 0.000 0.879 125 A CB -0.415 18.098 19.000 -0.813 0.000 0.911 125 A HN 0.699 nan 8.150 nan 0.000 0.492 126 Y N -3.108 116.744 120.300 -0.747 0.000 2.732 126 Y HA 0.577 5.126 4.550 -0.001 0.000 0.342 126 Y C -0.943 174.645 175.900 -0.519 0.000 1.203 126 Y CA -0.893 56.789 58.100 -0.696 0.000 1.092 126 Y CB 0.305 38.368 38.460 -0.661 0.000 1.345 126 Y HN 0.280 nan 8.280 nan 0.000 0.458 127 T N -0.775 113.457 114.554 -0.535 0.000 3.041 127 T HA 0.354 4.703 4.350 -0.000 0.000 0.321 127 T C -0.578 173.946 174.700 -0.295 0.000 1.184 127 T CA -0.552 61.289 62.100 -0.431 0.000 1.050 127 T CB 0.632 69.330 68.868 -0.283 0.000 1.159 127 T HN 0.719 nan 8.240 nan 0.000 0.469 128 Y N 2.624 122.860 120.300 -0.108 0.000 2.193 128 Y HA -0.015 4.535 4.550 0.000 0.000 0.285 128 Y C 2.947 178.791 175.900 -0.092 0.000 1.166 128 Y CA 1.878 59.929 58.100 -0.082 0.000 1.181 128 Y CB -0.735 37.690 38.460 -0.059 0.000 0.976 128 Y HN 0.888 nan 8.280 nan 0.000 0.520 129 A N 0.177 123.045 122.820 0.080 0.000 1.902 129 A HA 0.109 4.428 4.320 -0.000 0.000 0.217 129 A C 1.676 179.245 177.584 -0.024 0.000 1.181 129 A CA 1.292 53.355 52.037 0.044 0.000 0.623 129 A CB -0.875 18.140 19.000 0.025 0.000 0.818 129 A HN 0.284 nan 8.150 nan 0.000 0.443 130 A N -0.089 122.662 122.820 -0.115 0.000 3.079 130 A HA 0.653 4.973 4.320 -0.000 0.000 0.315 130 A C 0.069 177.462 177.584 -0.317 0.000 1.334 130 A CA -0.413 51.521 52.037 -0.172 0.000 1.048 130 A CB -0.400 18.489 19.000 -0.183 0.000 1.156 130 A HN 0.431 nan 8.150 nan 0.000 0.523 131 M N 0.852 120.270 119.600 -0.304 0.000 2.342 131 M HA 0.453 4.933 4.480 -0.000 0.000 0.332 131 M C 0.203 176.251 176.300 -0.420 0.000 1.166 131 M CA -0.114 54.834 55.300 -0.587 0.000 1.086 131 M CB 0.540 32.855 32.600 -0.475 0.000 1.541 131 M HN 0.704 nan 8.290 nan 0.000 0.462 132 Y N 0.051 119.922 120.300 -0.715 0.000 2.877 132 Y HA -0.417 4.132 4.550 -0.001 0.000 0.467 132 Y C 1.241 176.795 175.900 -0.577 0.000 1.184 132 Y CA 1.881 59.568 58.100 -0.688 0.000 2.567 132 Y CB -1.543 36.676 38.460 -0.401 0.000 1.217 132 Y HN 0.873 nan 8.280 nan 0.000 0.629 133 D N 0.852 121.183 120.400 -0.114 0.000 2.404 133 D HA -0.024 4.615 4.640 -0.000 0.000 0.256 133 D C 0.610 176.898 176.300 -0.021 0.000 1.189 133 D CA 1.411 55.420 54.000 0.016 0.000 0.965 133 D CB -0.263 40.662 40.800 0.209 0.000 0.901 133 D HN 0.491 nan 8.370 nan 0.000 0.517 134 K N -0.690 119.641 120.400 -0.116 0.000 2.554 134 K HA 0.199 4.519 4.320 -0.000 0.000 0.211 134 K C 0.934 177.405 176.600 -0.214 0.000 1.226 134 K CA -0.089 56.130 56.287 -0.113 0.000 1.025 134 K CB 1.438 33.893 32.500 -0.075 0.000 1.021 134 K HN 0.200 nan 8.250 nan 0.000 0.600 135 G N 2.121 110.725 108.800 -0.327 0.000 2.664 135 G HA2 0.049 4.009 3.960 -0.000 0.000 0.242 135 G HA3 0.049 4.009 3.960 -0.000 0.000 0.242 135 G C -1.943 172.704 174.900 -0.421 0.000 1.225 135 G CA -0.713 44.104 45.100 -0.470 0.000 0.849 135 G HN -0.159 nan 8.290 nan 0.000 0.581 136 P HA 0.005 nan 4.420 nan 0.000 0.236 136 P C 0.241 177.336 177.300 -0.342 0.000 1.172 136 P CA 0.807 63.592 63.100 -0.525 0.000 0.759 136 P CB 0.081 31.316 31.700 -0.775 0.000 0.843 137 F N -1.106 118.552 119.950 -0.486 0.000 2.764 137 F HA 0.263 4.790 4.527 0.000 0.000 0.310 137 F C 1.685 177.317 175.800 -0.280 0.000 1.124 137 F CA -1.015 56.668 58.000 -0.528 0.000 1.252 137 F CB -0.507 37.782 39.000 -1.186 0.000 1.010 137 F HN -0.073 nan 8.300 nan 0.000 0.518 138 R N -1.096 119.397 120.500 -0.011 0.000 2.115 138 R HA -0.034 4.306 4.340 -0.000 0.000 0.230 138 R C 1.119 177.492 176.300 0.121 0.000 1.111 138 R CA 1.477 57.607 56.100 0.049 0.000 0.976 138 R CB -0.789 29.519 30.300 0.013 0.000 0.870 138 R HN 0.012 nan 8.270 nan 0.000 0.445 139 S N 0.287 116.063 115.700 0.127 0.000 2.701 139 S HA 0.111 4.581 4.470 -0.000 0.000 0.220 139 S C -0.124 174.640 174.600 0.272 0.000 0.954 139 S CA 0.222 58.530 58.200 0.179 0.000 0.936 139 S CB 0.010 63.301 63.200 0.152 0.000 0.777 139 S HN 0.306 nan 8.310 nan 0.000 0.518 140 K N 0.804 121.376 120.400 0.287 0.000 2.352 140 K HA 0.593 4.913 4.320 -0.000 0.000 0.240 140 K C -0.768 176.101 176.600 0.448 0.000 1.017 140 K CA -0.818 55.720 56.287 0.417 0.000 0.851 140 K CB 1.518 34.266 32.500 0.414 0.000 1.261 140 K HN -0.111 nan 8.250 nan 0.000 0.451 141 K N 0.290 120.947 120.400 0.429 0.000 2.422 141 K HA 0.633 4.953 4.320 -0.000 0.000 0.251 141 K C -1.564 175.101 176.600 0.108 0.000 0.933 141 K CA -0.652 55.779 56.287 0.241 0.000 0.798 141 K CB 2.272 34.793 32.500 0.036 0.000 1.238 141 K HN 0.683 nan 8.250 nan 0.000 0.428 142 A N 1.630 124.448 122.820 -0.004 0.000 2.413 142 A HA 0.835 5.155 4.320 -0.000 0.000 0.307 142 A C -1.306 176.317 177.584 0.065 0.000 1.087 142 A CA -0.694 51.280 52.037 -0.104 0.000 0.750 142 A CB 1.379 20.121 19.000 -0.430 0.000 1.296 142 A HN 0.354 nan 8.150 nan 0.000 0.423 143 V N 1.646 121.649 119.914 0.148 0.000 2.808 143 V HA 0.420 4.540 4.120 -0.000 0.000 0.308 143 V C -0.820 175.418 176.094 0.240 0.000 1.099 143 V CA -0.364 62.033 62.300 0.162 0.000 0.920 143 V CB 1.682 33.603 31.823 0.164 0.000 1.014 143 V HN 0.779 nan 8.190 nan 0.000 0.425 144 L N 2.615 123.938 121.223 0.167 0.000 2.287 144 L HA 0.625 4.965 4.340 -0.000 0.000 0.287 144 L C 0.266 177.122 176.870 -0.023 0.000 1.022 144 L CA -0.235 54.734 54.840 0.214 0.000 0.814 144 L CB 1.748 43.946 42.059 0.231 0.000 1.217 144 L HN 0.673 nan 8.230 nan 0.000 0.420 145 S N 4.893 120.542 115.700 -0.085 0.000 2.474 145 S HA 0.601 5.071 4.470 -0.000 0.000 0.320 145 S C -0.349 173.945 174.600 -0.511 0.000 1.067 145 S CA -0.521 57.444 58.200 -0.392 0.000 1.127 145 S CB -0.144 62.766 63.200 -0.484 0.000 0.971 145 S HN 0.436 nan 8.310 nan 0.000 0.472 146 I N 3.962 124.166 120.570 -0.610 0.000 2.577 146 I HA 0.490 4.659 4.170 -0.000 0.000 0.305 146 I C 0.390 176.188 176.117 -0.531 0.000 0.986 146 I CA -0.712 60.108 61.300 -0.799 0.000 1.189 146 I CB 2.229 39.770 38.000 -0.764 0.000 1.355 146 I HN 0.552 nan 8.210 nan 0.000 0.476 147 T N 0.306 114.597 114.554 -0.439 0.000 2.876 147 T HA 0.716 5.066 4.350 -0.000 0.000 0.289 147 T C -0.403 174.151 174.700 -0.244 0.000 1.014 147 T CA -0.681 61.259 62.100 -0.266 0.000 0.986 147 T CB 1.943 70.756 68.868 -0.091 0.000 1.021 147 T HN 0.797 nan 8.240 nan 0.000 0.458 148 T N -1.091 113.351 114.554 -0.188 0.000 2.864 148 T HA 0.721 5.071 4.350 -0.000 0.000 0.289 148 T C 1.147 175.831 174.700 -0.028 0.000 1.082 148 T CA -0.163 61.878 62.100 -0.098 0.000 1.009 148 T CB 1.427 70.302 68.868 0.011 0.000 1.234 148 T HN 0.815 nan 8.240 nan 0.000 0.526 149 G N -0.365 108.434 108.800 -0.002 0.000 2.576 149 G HA2 0.461 4.421 3.960 -0.000 0.000 0.210 149 G HA3 0.461 4.421 3.960 -0.000 0.000 0.210 149 G C 0.744 175.699 174.900 0.092 0.000 1.143 149 G CA 0.105 45.204 45.100 -0.001 0.000 0.819 149 G HN 1.086 nan 8.290 nan 0.000 0.534 150 G N 0.624 109.522 108.800 0.163 0.000 2.420 150 G HA2 0.438 4.398 3.960 -0.000 0.000 0.284 150 G HA3 0.438 4.398 3.960 -0.000 0.000 0.284 150 G C 0.411 175.453 174.900 0.237 0.000 1.177 150 G CA 0.505 45.703 45.100 0.163 0.000 0.841 150 G HN 0.538 nan 8.290 nan 0.000 0.527 151 S N 0.535 116.282 115.700 0.078 0.000 2.634 151 S HA 0.428 4.897 4.470 -0.000 0.000 0.261 151 S C 1.795 176.275 174.600 -0.200 0.000 1.271 151 S CA 0.084 58.305 58.200 0.035 0.000 0.985 151 S CB 1.236 64.410 63.200 -0.045 0.000 0.968 151 S HN 0.948 nan 8.310 nan 0.000 0.568 152 G N 0.995 109.453 108.800 -0.570 0.000 2.440 152 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 152 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 152 G C 1.673 176.320 174.900 -0.422 0.000 1.154 152 G CA 1.150 45.662 45.100 -0.980 0.000 0.767 152 G HN 1.155 nan 8.290 nan 0.000 0.552 153 S N 0.339 115.869 115.700 -0.283 0.000 2.441 153 S HA -0.176 4.294 4.470 -0.000 0.000 0.242 153 S C 2.312 176.774 174.600 -0.230 0.000 1.018 153 S CA 1.814 59.892 58.200 -0.203 0.000 0.988 153 S CB -0.384 62.718 63.200 -0.162 0.000 0.778 153 S HN 0.426 nan 8.310 nan 0.000 0.498 154 M N -0.673 118.727 119.600 -0.333 0.000 2.236 154 M HA 0.108 4.588 4.480 -0.000 0.000 0.266 154 M C 0.752 176.826 176.300 -0.377 0.000 1.070 154 M CA 1.038 56.052 55.300 -0.477 0.000 1.137 154 M CB -0.285 31.887 32.600 -0.715 0.000 1.378 154 M HN 0.312 nan 8.290 nan 0.000 0.426 155 Y N 0.671 120.973 120.300 0.002 0.000 2.583 155 Y HA 0.212 4.762 4.550 -0.000 0.000 0.294 155 Y C 1.306 177.203 175.900 -0.006 0.000 1.170 155 Y CA -1.011 57.134 58.100 0.075 0.000 1.265 155 Y CB -0.803 37.757 38.460 0.166 0.000 1.119 155 Y HN 0.085 nan 8.280 nan 0.000 0.522 156 S N -1.443 114.274 115.700 0.027 0.000 2.693 156 S HA 0.276 4.746 4.470 -0.000 0.000 0.276 156 S C 1.184 175.795 174.600 0.019 0.000 1.192 156 S CA -0.695 57.506 58.200 0.001 0.000 0.994 156 S CB 0.901 64.068 63.200 -0.055 0.000 1.012 156 S HN 0.344 nan 8.310 nan 0.000 0.550 157 L N 0.114 121.342 121.223 0.009 0.000 2.127 157 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 157 L C 2.194 179.062 176.870 -0.004 0.000 1.089 157 L CA 1.377 56.222 54.840 0.009 0.000 0.757 157 L CB -0.530 41.529 42.059 0.001 0.000 0.899 157 L HN 0.687 nan 8.230 nan 0.000 0.434 158 Q N -0.533 119.255 119.800 -0.020 0.000 2.356 158 Q HA 0.180 4.519 4.340 -0.000 0.000 0.205 158 Q C 0.947 176.917 176.000 -0.051 0.000 0.901 158 Q CA 0.135 55.919 55.803 -0.032 0.000 0.938 158 Q CB 0.208 28.924 28.738 -0.036 0.000 1.081 158 Q HN 0.336 nan 8.270 nan 0.000 0.517 159 G N 0.496 109.261 108.800 -0.058 0.000 2.559 159 G HA2 0.012 3.972 3.960 -0.000 0.000 0.235 159 G HA3 0.012 3.972 3.960 -0.000 0.000 0.235 159 G C 0.467 175.300 174.900 -0.112 0.000 1.266 159 G CA -0.414 44.620 45.100 -0.110 0.000 0.847 159 G HN 0.398 nan 8.290 nan 0.000 0.583 160 I N 0.224 120.673 120.570 -0.202 0.000 3.001 160 I HA -0.066 4.104 4.170 -0.000 0.000 0.268 160 I C 1.498 177.550 176.117 -0.108 0.000 1.267 160 I CA 0.627 61.822 61.300 -0.175 0.000 1.472 160 I CB 0.126 37.995 38.000 -0.219 0.000 1.089 160 I HN 0.510 nan 8.210 nan 0.000 0.468 161 H N 0.814 119.855 119.070 -0.047 0.000 2.553 161 H HA 0.367 4.923 4.556 -0.000 0.000 0.265 161 H C 1.110 176.490 175.328 0.087 0.000 0.964 161 H CA 0.521 56.599 56.048 0.051 0.000 1.156 161 H CB -0.260 29.573 29.762 0.119 0.000 1.411 161 H HN 0.367 nan 8.280 nan 0.000 0.558 162 G N 1.192 110.085 108.800 0.154 0.000 2.758 162 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 162 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 162 G C -0.641 174.370 174.900 0.185 0.000 1.389 162 G CA -0.281 44.889 45.100 0.117 0.000 0.845 162 G HN 0.356 nan 8.290 nan 0.000 0.572 163 D N 0.412 120.884 120.400 0.120 0.000 2.502 163 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 163 D C 1.684 178.087 176.300 0.173 0.000 1.188 163 D CA 0.415 54.493 54.000 0.129 0.000 0.890 163 D CB 0.734 41.572 40.800 0.065 0.000 1.140 163 D HN 0.641 nan 8.370 nan 0.000 0.505 164 M N 4.499 124.232 119.600 0.221 0.000 2.267 164 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 164 M C 1.200 177.569 176.300 0.115 0.000 1.063 164 M CA 1.403 56.801 55.300 0.163 0.000 1.090 164 M CB -0.354 32.338 32.600 0.154 0.000 1.392 164 M HN 0.358 nan 8.290 nan 0.000 0.422 165 N N 0.012 118.777 118.700 0.109 0.000 2.061 165 N HA -0.171 4.569 4.740 -0.000 0.000 0.193 165 N C 1.751 177.341 175.510 0.133 0.000 1.030 165 N CA 1.973 55.084 53.050 0.100 0.000 0.856 165 N CB -0.546 37.980 38.487 0.064 0.000 1.023 165 N HN 0.352 nan 8.380 nan 0.000 0.424 166 V N 1.981 121.960 119.914 0.109 0.000 2.332 166 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 166 V C 2.291 178.494 176.094 0.182 0.000 1.055 166 V CA 1.290 63.660 62.300 0.117 0.000 1.038 166 V CB -0.361 31.499 31.823 0.061 0.000 0.651 166 V HN 0.226 nan 8.190 nan 0.000 0.450 167 I N -0.277 120.384 120.570 0.151 0.000 2.142 167 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 167 I C 2.157 178.369 176.117 0.159 0.000 1.078 167 I CA 1.671 63.063 61.300 0.154 0.000 1.343 167 I CB -0.451 37.637 38.000 0.147 0.000 1.046 167 I HN 0.233 nan 8.210 nan 0.000 0.405 168 L N -0.080 121.231 121.223 0.147 0.000 2.450 168 L HA -0.191 4.149 4.340 -0.000 0.000 0.224 168 L C 2.344 179.321 176.870 0.179 0.000 1.149 168 L CA 0.699 55.620 54.840 0.134 0.000 0.816 168 L CB -0.693 41.431 42.059 0.109 0.000 0.932 168 L HN 0.564 nan 8.230 nan 0.000 0.449 169 W N 2.999 124.338 121.300 0.064 0.000 2.354 169 W HA -0.114 4.545 4.660 -0.001 0.000 0.315 169 W C -0.812 175.745 176.519 0.063 0.000 1.206 169 W CA 1.441 58.839 57.345 0.088 0.000 1.290 169 W CB -1.407 28.096 29.460 0.070 0.000 1.152 169 W HN 0.099 nan 8.180 nan 0.000 0.489 170 P HA -0.210 nan 4.420 nan 0.000 0.216 170 P C 1.712 178.829 177.300 -0.305 0.000 1.150 170 P CA 2.383 65.340 63.100 -0.238 0.000 0.843 170 P CB -0.291 31.389 31.700 -0.035 0.000 0.787 171 I N -1.179 119.262 120.570 -0.215 0.000 2.235 171 I HA -0.205 3.965 4.170 -0.000 0.000 0.241 171 I C 2.484 178.439 176.117 -0.271 0.000 1.085 171 I CA 1.328 62.466 61.300 -0.271 0.000 1.378 171 I CB -0.768 37.124 38.000 -0.180 0.000 1.076 171 I HN -0.056 nan 8.210 nan 0.000 0.415 172 Q N 0.029 119.738 119.800 -0.153 0.000 2.079 172 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 172 Q C 2.393 178.284 176.000 -0.181 0.000 0.974 172 Q CA 1.870 57.647 55.803 -0.043 0.000 0.840 172 Q CB -0.196 28.644 28.738 0.171 0.000 0.898 172 Q HN 0.401 nan 8.270 nan 0.000 0.430 173 S N -0.034 115.387 115.700 -0.465 0.000 2.356 173 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 173 S C 1.939 176.258 174.600 -0.468 0.000 1.036 173 S CA 0.949 58.630 58.200 -0.866 0.000 0.965 173 S CB -0.421 61.776 63.200 -1.671 0.000 0.864 173 S HN 0.456 nan 8.310 nan 0.000 0.471 174 G N 1.838 110.325 108.800 -0.521 0.000 2.453 174 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.215 174 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.215 174 G C 1.379 176.079 174.900 -0.334 0.000 1.201 174 G CA 1.109 45.981 45.100 -0.381 0.000 0.784 174 G HN 0.531 nan 8.290 nan 0.000 0.545 175 I N 0.023 120.379 120.570 -0.357 0.000 2.315 175 I HA 0.032 4.202 4.170 -0.000 0.000 0.233 175 I C 2.749 178.838 176.117 -0.047 0.000 1.067 175 I CA 0.234 61.328 61.300 -0.344 0.000 1.376 175 I CB -0.582 36.950 38.000 -0.780 0.000 1.143 175 I HN 0.085 nan 8.210 nan 0.000 0.421 176 L N 0.267 121.463 121.223 -0.045 0.000 1.941 176 L HA -0.327 4.013 4.340 -0.000 0.000 0.224 176 L C 2.850 179.905 176.870 0.308 0.000 1.081 176 L CA 2.064 57.078 54.840 0.290 0.000 0.784 176 L CB -1.184 40.943 42.059 0.113 0.000 0.894 176 L HN 0.368 nan 8.230 nan 0.000 0.436 177 H N -0.457 118.583 119.070 -0.049 0.000 2.352 177 H HA -0.264 4.292 4.556 -0.000 0.000 0.299 177 H C 1.889 177.164 175.328 -0.089 0.000 1.097 177 H CA 1.744 57.696 56.048 -0.160 0.000 1.311 177 H CB -0.388 28.913 29.762 -0.769 0.000 1.377 177 H HN 0.270 nan 8.280 nan 0.000 0.504 178 F N 0.291 120.013 119.950 -0.380 0.000 2.176 178 F HA -0.299 4.228 4.527 -0.001 0.000 0.301 178 F C 2.011 177.390 175.800 -0.703 0.000 1.071 178 F CA 1.663 59.169 58.000 -0.823 0.000 1.289 178 F CB -0.663 37.873 39.000 -0.773 0.000 1.028 178 F HN 0.268 nan 8.300 nan 0.000 0.494 179 C N 0.219 119.208 119.300 -0.518 0.000 2.626 179 C HA 0.481 4.941 4.460 -0.000 0.000 0.266 179 C C 2.006 176.603 174.990 -0.655 0.000 1.317 179 C CA 0.588 59.191 59.018 -0.692 0.000 1.716 179 C CB -0.879 26.468 27.740 -0.656 0.000 1.819 179 C HN 0.883 nan 8.230 nan 0.000 0.578 180 G N -0.173 108.318 108.800 -0.516 0.000 2.195 180 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.224 180 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.224 180 G C 0.069 174.945 174.900 -0.041 0.000 0.990 180 G CA -0.462 44.430 45.100 -0.347 0.000 0.639 180 G HN 0.300 nan 8.290 nan 0.000 0.514 181 F N 1.537 121.535 119.950 0.080 0.000 2.633 181 F HA 0.340 4.867 4.527 -0.000 0.000 0.338 181 F C 1.464 177.417 175.800 0.256 0.000 1.206 181 F CA 0.633 58.747 58.000 0.190 0.000 1.378 181 F CB 0.408 39.540 39.000 0.219 0.000 1.116 181 F HN 0.141 nan 8.300 nan 0.000 0.615 182 Q N 1.453 121.533 119.800 0.466 0.000 2.506 182 Q HA 0.341 4.681 4.340 -0.000 0.000 0.242 182 Q C -1.046 175.107 176.000 0.256 0.000 1.060 182 Q CA -0.658 55.335 55.803 0.318 0.000 0.826 182 Q CB 1.475 30.320 28.738 0.178 0.000 1.169 182 Q HN 0.298 nan 8.270 nan 0.000 0.521 183 V N 4.188 124.287 119.914 0.308 0.000 2.540 183 V HA 0.011 4.131 4.120 -0.000 0.000 0.297 183 V C 0.549 176.736 176.094 0.155 0.000 1.024 183 V CA 0.429 62.873 62.300 0.239 0.000 1.105 183 V CB -0.080 31.953 31.823 0.350 0.000 0.938 183 V HN 0.623 nan 8.190 nan 0.000 0.482 184 L N 3.772 125.059 121.223 0.108 0.000 2.387 184 L HA 0.429 4.768 4.340 -0.000 0.000 0.266 184 L C 0.800 177.709 176.870 0.064 0.000 1.059 184 L CA -0.773 54.112 54.840 0.075 0.000 0.801 184 L CB 0.811 42.915 42.059 0.075 0.000 1.223 184 L HN 0.617 nan 8.230 nan 0.000 0.456 185 E N 2.947 123.176 120.200 0.048 0.000 2.652 185 E HA -0.019 4.331 4.350 -0.000 0.000 0.255 185 E C -2.186 174.425 176.600 0.019 0.000 0.952 185 E CA -1.171 55.248 56.400 0.031 0.000 0.947 185 E CB -0.158 29.560 29.700 0.030 0.000 0.912 185 E HN 0.235 nan 8.360 nan 0.000 0.489 186 P HA -0.028 nan 4.420 nan 0.000 0.276 186 P C -0.668 176.562 177.300 -0.117 0.000 1.235 186 P CA -0.219 62.852 63.100 -0.049 0.000 0.772 186 P CB 0.786 32.461 31.700 -0.041 0.000 0.871 187 Q N 3.711 123.382 119.800 -0.214 0.000 2.534 187 Q HA 0.242 4.582 4.340 -0.000 0.000 0.223 187 Q C -0.712 175.060 176.000 -0.380 0.000 1.239 187 Q CA 0.097 55.699 55.803 -0.335 0.000 0.936 187 Q CB -1.004 27.332 28.738 -0.670 0.000 1.457 187 Q HN 0.419 nan 8.270 nan 0.000 0.547 188 L N 2.464 123.501 121.223 -0.310 0.000 2.421 188 L HA 0.617 4.957 4.340 -0.000 0.000 0.263 188 L C 0.094 176.713 176.870 -0.418 0.000 1.122 188 L CA -0.666 53.909 54.840 -0.441 0.000 0.804 188 L CB 1.407 43.161 42.059 -0.508 0.000 1.150 188 L HN 0.624 nan 8.230 nan 0.000 0.457 189 T N -1.791 112.456 114.554 -0.512 0.000 3.186 189 T HA 0.426 4.775 4.350 -0.000 0.000 0.320 189 T C -0.874 173.623 174.700 -0.337 0.000 0.955 189 T CA -0.736 61.176 62.100 -0.313 0.000 1.030 189 T CB 0.149 68.908 68.868 -0.181 0.000 1.013 189 T HN 0.178 nan 8.240 nan 0.000 0.454 190 Y N 2.025 122.297 120.300 -0.047 0.000 2.307 190 Y HA 0.431 4.980 4.550 -0.000 0.000 0.324 190 Y C 1.555 177.439 175.900 -0.027 0.000 1.238 190 Y CA 0.007 58.107 58.100 -0.000 0.000 1.280 190 Y CB 1.102 39.597 38.460 0.058 0.000 1.248 190 Y HN 1.023 nan 8.280 nan 0.000 0.508 191 S N 0.107 115.918 115.700 0.185 0.000 3.368 191 S HA -0.291 4.179 4.470 -0.000 0.000 0.381 191 S C 0.813 175.410 174.600 -0.004 0.000 0.975 191 S CA 0.706 58.966 58.200 0.100 0.000 1.199 191 S CB -1.885 61.394 63.200 0.132 0.000 0.902 191 S HN 0.702 nan 8.310 nan 0.000 0.472 192 I N 1.101 121.608 120.570 -0.105 0.000 3.010 192 I HA 0.133 4.303 4.170 -0.000 0.000 0.271 192 I C 1.935 177.912 176.117 -0.233 0.000 1.293 192 I CA 1.241 62.384 61.300 -0.262 0.000 1.452 192 I CB -0.710 37.037 38.000 -0.422 0.000 1.082 192 I HN 0.608 nan 8.210 nan 0.000 0.484 193 G N -1.170 107.526 108.800 -0.172 0.000 3.042 193 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.212 193 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.212 193 G C 0.531 175.227 174.900 -0.339 0.000 1.166 193 G CA -0.006 44.944 45.100 -0.251 0.000 0.767 193 G HN 0.478 nan 8.290 nan 0.000 0.546 194 H N 0.422 119.448 119.070 -0.072 0.000 2.597 194 H HA 0.298 4.853 4.556 -0.000 0.000 0.225 194 H C -0.837 174.454 175.328 -0.062 0.000 1.422 194 H CA -0.148 55.867 56.048 -0.055 0.000 1.335 194 H CB 0.554 30.291 29.762 -0.041 0.000 1.783 194 H HN 0.008 nan 8.280 nan 0.000 0.513 195 T N 2.380 116.939 114.554 0.008 0.000 3.011 195 T HA 0.301 4.651 4.350 -0.000 0.000 0.303 195 T C -2.657 172.023 174.700 -0.034 0.000 0.997 195 T CA -1.196 60.885 62.100 -0.031 0.000 1.007 195 T CB 2.647 71.453 68.868 -0.103 0.000 1.017 195 T HN 0.072 nan 8.240 nan 0.000 0.443 196 P HA 0.413 nan 4.420 nan 0.000 0.275 196 P C 0.927 178.225 177.300 -0.003 0.000 1.227 196 P CA -0.382 62.716 63.100 -0.004 0.000 0.781 196 P CB 0.557 32.259 31.700 0.004 0.000 0.906 197 A N 4.364 127.188 122.820 0.006 0.000 2.223 197 A HA -0.394 3.926 4.320 -0.000 0.000 0.247 197 A C 1.839 179.442 177.584 0.032 0.000 2.041 197 A CA 3.218 55.269 52.037 0.024 0.000 0.965 197 A CB -2.140 16.875 19.000 0.026 0.000 0.749 197 A HN 0.741 nan 8.150 nan 0.000 0.510 198 D N -0.079 120.338 120.400 0.028 0.000 2.585 198 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 198 D C 1.676 177.999 176.300 0.037 0.000 1.057 198 D CA 3.001 57.020 54.000 0.031 0.000 0.900 198 D CB -0.847 39.966 40.800 0.022 0.000 0.900 198 D HN 0.785 nan 8.370 nan 0.000 0.463 199 A N 0.794 123.630 122.820 0.027 0.000 1.845 199 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 199 A C 2.273 179.888 177.584 0.051 0.000 1.195 199 A CA 2.021 54.073 52.037 0.026 0.000 0.616 199 A CB -0.667 18.333 19.000 0.001 0.000 0.832 199 A HN 0.246 nan 8.150 nan 0.000 0.443 200 R N -0.052 120.477 120.500 0.047 0.000 2.115 200 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 200 R C 1.981 178.426 176.300 0.242 0.000 1.133 200 R CA 1.977 58.168 56.100 0.153 0.000 0.935 200 R CB -0.987 29.430 30.300 0.195 0.000 0.853 200 R HN 0.596 nan 8.270 nan 0.000 0.433 201 I N 1.063 121.732 120.570 0.165 0.000 2.227 201 I HA -0.375 3.795 4.170 -0.000 0.000 0.250 201 I C 2.484 178.667 176.117 0.110 0.000 1.087 201 I CA 1.386 62.758 61.300 0.121 0.000 1.352 201 I CB -0.559 37.487 38.000 0.077 0.000 1.043 201 I HN 0.270 nan 8.210 nan 0.000 0.425 202 Q N 0.569 120.431 119.800 0.103 0.000 2.049 202 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 202 Q C 2.410 178.481 176.000 0.119 0.000 0.971 202 Q CA 1.497 57.354 55.803 0.090 0.000 0.833 202 Q CB -0.315 28.463 28.738 0.068 0.000 0.896 202 Q HN 0.585 nan 8.270 nan 0.000 0.434 203 I N 1.006 121.669 120.570 0.155 0.000 2.118 203 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 203 I C 2.286 178.539 176.117 0.228 0.000 1.070 203 I CA 1.197 62.613 61.300 0.194 0.000 1.327 203 I CB -0.500 37.657 38.000 0.261 0.000 1.034 203 I HN 0.140 nan 8.210 nan 0.000 0.405 204 L N 0.112 121.474 121.223 0.232 0.000 2.187 204 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 204 L C 2.550 179.502 176.870 0.137 0.000 1.100 204 L CA 1.026 55.958 54.840 0.153 0.000 0.765 204 L CB -0.690 41.391 42.059 0.037 0.000 0.904 204 L HN 0.293 nan 8.230 nan 0.000 0.437 205 E N 0.392 120.662 120.200 0.117 0.000 2.072 205 E HA -0.095 4.254 4.350 -0.000 0.000 0.190 205 E C 2.240 178.902 176.600 0.103 0.000 0.982 205 E CA 1.213 57.662 56.400 0.083 0.000 0.803 205 E CB -0.320 29.420 29.700 0.067 0.000 0.755 205 E HN 0.475 nan 8.360 nan 0.000 0.453 206 G N 0.706 109.588 108.800 0.136 0.000 2.433 206 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 206 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 206 G C 1.506 176.540 174.900 0.224 0.000 1.186 206 G CA 0.706 45.894 45.100 0.147 0.000 0.779 206 G HN 0.382 nan 8.290 nan 0.000 0.543 207 W N 1.520 122.820 121.300 0.001 0.000 2.301 207 W HA -0.215 4.444 4.660 -0.000 0.000 0.325 207 W C 2.645 179.146 176.519 -0.031 0.000 1.250 207 W CA 1.495 58.826 57.345 -0.023 0.000 1.261 207 W CB 0.052 29.482 29.460 -0.049 0.000 1.157 207 W HN 0.194 nan 8.180 nan 0.000 0.473 208 K N -0.014 120.367 120.400 -0.032 0.000 2.147 208 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 208 K C 2.120 178.661 176.600 -0.098 0.000 1.049 208 K CA 1.209 57.369 56.287 -0.212 0.000 0.936 208 K CB -0.409 32.005 32.500 -0.143 0.000 0.722 208 K HN -0.030 nan 8.250 nan 0.000 0.446 209 K N 1.879 122.283 120.400 0.006 0.000 1.973 209 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 209 K C 2.158 178.784 176.600 0.044 0.000 1.047 209 K CA 1.406 57.712 56.287 0.030 0.000 0.937 209 K CB -0.265 32.270 32.500 0.058 0.000 0.721 209 K HN 0.056 nan 8.250 nan 0.000 0.440 210 R N 0.746 121.302 120.500 0.094 0.000 2.113 210 R HA -0.146 4.194 4.340 -0.000 0.000 0.244 210 R C 2.525 178.870 176.300 0.075 0.000 1.142 210 R CA 1.778 57.952 56.100 0.124 0.000 0.953 210 R CB -0.541 29.897 30.300 0.230 0.000 0.860 210 R HN 0.223 nan 8.270 nan 0.000 0.438 211 L N 0.870 122.064 121.223 -0.049 0.000 2.189 211 L HA -0.199 4.141 4.340 -0.000 0.000 0.214 211 L C 2.265 179.133 176.870 -0.004 0.000 1.097 211 L CA 1.548 56.285 54.840 -0.172 0.000 0.764 211 L CB -0.425 41.314 42.059 -0.534 0.000 0.900 211 L HN 0.379 nan 8.230 nan 0.000 0.436 212 E N -0.047 120.168 120.200 0.025 0.000 2.209 212 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 212 E C 1.143 177.838 176.600 0.159 0.000 0.993 212 E CA 1.145 57.599 56.400 0.091 0.000 0.819 212 E CB -0.034 29.698 29.700 0.053 0.000 0.745 212 E HN 0.617 nan 8.360 nan 0.000 0.477 213 N N -0.258 118.537 118.700 0.158 0.000 2.168 213 N HA 0.021 4.761 4.740 -0.000 0.000 0.216 213 N C 1.497 177.150 175.510 0.239 0.000 1.259 213 N CA -0.062 53.102 53.050 0.190 0.000 0.902 213 N CB 0.389 38.955 38.487 0.131 0.000 1.079 213 N HN 0.015 nan 8.380 nan 0.000 0.507 214 I N 1.579 122.278 120.570 0.215 0.000 2.247 214 I HA -0.326 3.844 4.170 -0.000 0.000 0.249 214 I C 1.978 178.261 176.117 0.277 0.000 1.027 214 I CA 1.634 63.061 61.300 0.212 0.000 1.316 214 I CB -0.175 37.919 38.000 0.157 0.000 1.007 214 I HN 0.399 nan 8.210 nan 0.000 0.430 215 W N 1.543 122.989 121.300 0.242 0.000 2.425 215 W HA -0.204 4.456 4.660 -0.000 0.000 0.277 215 W C 1.905 178.525 176.519 0.167 0.000 1.231 215 W CA 1.713 59.213 57.345 0.258 0.000 1.248 215 W CB -0.378 29.320 29.460 0.397 0.000 1.117 215 W HN 0.569 nan 8.180 nan 0.000 0.568 216 D N -0.060 120.456 120.400 0.195 0.000 2.348 216 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 216 D C 0.351 176.655 176.300 0.007 0.000 0.998 216 D CA 0.245 54.289 54.000 0.074 0.000 0.873 216 D CB -0.760 40.120 40.800 0.133 0.000 0.925 216 D HN 0.125 nan 8.370 nan 0.000 0.524 217 E N 0.403 120.619 120.200 0.026 0.000 2.492 217 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 217 E C -0.143 176.444 176.600 -0.022 0.000 1.047 217 E CA 0.459 56.871 56.400 0.020 0.000 0.968 217 E CB 0.556 30.285 29.700 0.047 0.000 0.960 217 E HN 0.051 nan 8.360 nan 0.000 0.452 218 T N 3.525 118.079 114.554 0.000 0.000 2.845 218 T HA 0.309 4.659 4.350 -0.000 0.000 0.288 218 T C -2.355 172.350 174.700 0.008 0.000 0.980 218 T CA -1.881 60.217 62.100 -0.002 0.000 1.071 218 T CB 1.030 69.905 68.868 0.011 0.000 0.941 218 T HN 0.230 nan 8.240 nan 0.000 0.487 219 P HA 0.280 nan 4.420 nan 0.000 0.284 219 P C 0.103 177.427 177.300 0.040 0.000 1.253 219 P CA -0.575 62.548 63.100 0.038 0.000 0.800 219 P CB 0.752 32.486 31.700 0.057 0.000 0.961 220 L N 2.085 123.317 121.223 0.015 0.000 2.498 220 L HA -0.077 4.263 4.340 -0.000 0.000 0.293 220 L C 0.905 177.705 176.870 -0.116 0.000 1.271 220 L CA 0.258 55.055 54.840 -0.072 0.000 0.831 220 L CB -0.458 41.504 42.059 -0.162 0.000 1.091 220 L HN 0.430 nan 8.230 nan 0.000 0.535 221 Y N 1.329 121.449 120.300 -0.300 0.000 2.341 221 Y HA 0.477 5.027 4.550 -0.001 0.000 0.340 221 Y C -0.861 174.777 175.900 -0.437 0.000 0.997 221 Y CA -0.731 57.221 58.100 -0.248 0.000 1.149 221 Y CB 0.541 38.927 38.460 -0.124 0.000 1.171 221 Y HN 0.153 nan 8.280 nan 0.000 0.494 222 F N 3.749 123.208 119.950 -0.818 0.000 2.546 222 F HA 0.712 5.239 4.527 -0.000 0.000 0.320 222 F C 0.177 175.520 175.800 -0.762 0.000 1.076 222 F CA -1.080 56.504 58.000 -0.694 0.000 0.928 222 F CB 1.514 40.149 39.000 -0.609 0.000 1.189 222 F HN 0.681 nan 8.300 nan 0.000 0.465 223 A N 3.590 126.351 122.820 -0.100 0.000 2.511 223 A HA 0.466 4.786 4.320 -0.000 0.000 0.242 223 A C -2.468 175.264 177.584 0.246 0.000 1.069 223 A CA -0.943 51.181 52.037 0.145 0.000 0.763 223 A CB -0.656 18.619 19.000 0.458 0.000 1.001 223 A HN 0.430 nan 8.150 nan 0.000 0.498 224 P HA 0.167 nan 4.420 nan 0.000 0.274 224 P C 0.892 178.389 177.300 0.329 0.000 1.231 224 P CA -0.005 63.245 63.100 0.249 0.000 0.790 224 P CB 1.083 32.902 31.700 0.200 0.000 0.951 225 S N -0.008 115.867 115.700 0.291 0.000 2.481 225 S HA -0.124 4.345 4.470 -0.000 0.000 0.231 225 S C 1.698 176.486 174.600 0.314 0.000 0.996 225 S CA 1.135 59.541 58.200 0.345 0.000 0.942 225 S CB -1.294 62.034 63.200 0.213 0.000 0.768 225 S HN 0.485 nan 8.310 nan 0.000 0.520 226 S N 2.102 117.920 115.700 0.198 0.000 2.469 226 S HA 0.073 4.543 4.470 -0.000 0.000 0.238 226 S C 1.677 176.324 174.600 0.077 0.000 0.998 226 S CA 0.737 59.012 58.200 0.124 0.000 0.957 226 S CB -0.874 62.378 63.200 0.088 0.000 0.764 226 S HN 0.570 nan 8.310 nan 0.000 0.514 227 L N -0.598 120.655 121.223 0.050 0.000 2.291 227 L HA 0.239 4.579 4.340 -0.000 0.000 0.214 227 L C 0.006 176.651 176.870 -0.375 0.000 1.120 227 L CA 0.364 55.075 54.840 -0.214 0.000 0.799 227 L CB -0.255 41.552 42.059 -0.419 0.000 0.925 227 L HN 0.263 nan 8.230 nan 0.000 0.446 228 F N -1.158 118.804 119.950 0.020 0.000 2.458 228 F HA 0.254 4.780 4.527 -0.001 0.000 0.330 228 F C 0.491 176.299 175.800 0.015 0.000 1.082 228 F CA -1.263 56.752 58.000 0.025 0.000 0.995 228 F CB 0.638 39.683 39.000 0.075 0.000 1.170 228 F HN -0.222 nan 8.300 nan 0.000 0.478 229 D N 3.391 123.879 120.400 0.146 0.000 2.435 229 D HA 0.161 4.801 4.640 -0.000 0.000 0.230 229 D C -0.055 176.187 176.300 -0.097 0.000 1.215 229 D CA 0.143 54.151 54.000 0.013 0.000 0.947 229 D CB 0.555 41.334 40.800 -0.035 0.000 1.048 229 D HN 0.385 nan 8.370 nan 0.000 0.512 230 L N 3.958 125.157 121.223 -0.040 0.000 2.382 230 L HA 0.065 4.405 4.340 -0.000 0.000 0.259 230 L C -0.016 176.598 176.870 -0.426 0.000 1.291 230 L CA -0.199 54.578 54.840 -0.105 0.000 1.176 230 L CB -0.999 41.181 42.059 0.201 0.000 1.373 230 L HN 0.289 nan 8.230 nan 0.000 0.426 231 N N -0.511 117.490 118.700 -1.164 0.000 2.635 231 N HA 0.100 4.840 4.740 -0.000 0.000 0.260 231 N C 0.012 175.040 175.510 -0.804 0.000 1.078 231 N CA -0.800 51.809 53.050 -0.735 0.000 1.012 231 N CB 0.251 38.586 38.487 -0.253 0.000 1.677 231 N HN -0.005 nan 8.380 nan 0.000 0.514 232 F N 0.156 119.948 119.950 -0.262 0.000 2.271 232 F HA -0.273 4.254 4.527 -0.000 0.000 0.302 232 F C 2.401 178.188 175.800 -0.022 0.000 1.063 232 F CA 1.175 59.232 58.000 0.094 0.000 1.362 232 F CB 0.274 39.386 39.000 0.186 0.000 1.060 232 F HN 0.710 nan 8.300 nan 0.000 0.521 233 Q N 0.704 120.566 119.800 0.102 0.000 2.083 233 Q HA -0.073 4.267 4.340 -0.000 0.000 0.198 233 Q C 1.751 177.764 176.000 0.021 0.000 0.969 233 Q CA 1.719 57.552 55.803 0.051 0.000 0.838 233 Q CB -0.279 28.467 28.738 0.013 0.000 0.900 233 Q HN 0.251 nan 8.270 nan 0.000 0.436 234 A N -1.040 121.751 122.820 -0.049 0.000 2.345 234 A HA 0.493 4.813 4.320 -0.000 0.000 0.225 234 A C 1.277 178.868 177.584 0.012 0.000 1.243 234 A CA 0.459 52.476 52.037 -0.032 0.000 0.875 234 A CB -0.627 18.331 19.000 -0.070 0.000 0.929 234 A HN 0.618 nan 8.150 nan 0.000 0.502 235 G N -1.228 107.613 108.800 0.067 0.000 2.198 235 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.260 235 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.260 235 G C 0.346 175.422 174.900 0.292 0.000 1.025 235 G CA 0.017 45.252 45.100 0.224 0.000 0.769 235 G HN 0.924 nan 8.290 nan 0.000 0.507 236 F N -2.538 117.471 119.950 0.098 0.000 3.079 236 F HA -0.220 4.307 4.527 0.001 0.000 0.274 236 F C 1.349 177.258 175.800 0.183 0.000 0.940 236 F CA 1.057 59.117 58.000 0.099 0.000 0.932 236 F CB -1.556 37.456 39.000 0.020 0.000 0.891 236 F HN 0.418 nan 8.300 nan 0.000 0.722 237 L N 0.087 121.457 121.223 0.244 0.000 2.399 237 L HA 0.321 4.661 4.340 -0.000 0.000 0.266 237 L C 0.867 177.889 176.870 0.253 0.000 1.114 237 L CA -0.722 54.269 54.840 0.251 0.000 0.804 237 L CB 1.076 43.216 42.059 0.135 0.000 1.146 237 L HN 0.214 nan 8.230 nan 0.000 0.451 238 M N 2.535 122.240 119.600 0.175 0.000 2.248 238 M HA 0.076 4.556 4.480 -0.000 0.000 0.345 238 M C 0.069 176.290 176.300 -0.132 0.000 1.243 238 M CA 0.076 55.248 55.300 -0.213 0.000 1.090 238 M CB 0.304 32.672 32.600 -0.387 0.000 1.683 238 M HN 0.407 nan 8.290 nan 0.000 0.450 239 K N 3.274 123.575 120.400 -0.165 0.000 2.457 239 K HA -0.118 4.202 4.320 -0.000 0.000 0.269 239 K C 0.583 177.134 176.600 -0.083 0.000 0.969 239 K CA 0.149 56.380 56.287 -0.094 0.000 0.921 239 K CB 0.342 32.786 32.500 -0.093 0.000 0.940 239 K HN 0.565 nan 8.250 nan 0.000 0.517 240 K N 1.842 122.211 120.400 -0.052 0.000 2.044 240 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 240 K C 1.743 178.314 176.600 -0.048 0.000 1.049 240 K CA 1.492 57.754 56.287 -0.043 0.000 0.945 240 K CB -0.046 32.438 32.500 -0.027 0.000 0.724 240 K HN 0.455 nan 8.250 nan 0.000 0.440 241 E N 0.196 120.369 120.200 -0.046 0.000 2.160 241 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 241 E C 1.822 178.389 176.600 -0.054 0.000 0.991 241 E CA 1.027 57.401 56.400 -0.042 0.000 0.810 241 E CB -0.332 29.347 29.700 -0.035 0.000 0.742 241 E HN -0.007 nan 8.360 nan 0.000 0.466 242 V N 0.863 120.730 119.914 -0.079 0.000 2.488 242 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 242 V C 2.225 178.259 176.094 -0.100 0.000 1.046 242 V CA 1.549 63.787 62.300 -0.103 0.000 1.053 242 V CB -0.468 31.253 31.823 -0.170 0.000 0.679 242 V HN 0.244 nan 8.190 nan 0.000 0.458 243 Q N -0.249 119.493 119.800 -0.097 0.000 2.084 243 Q HA -0.218 4.121 4.340 -0.000 0.000 0.202 243 Q C 2.005 177.974 176.000 -0.053 0.000 0.978 243 Q CA 1.660 57.416 55.803 -0.078 0.000 0.844 243 Q CB -0.219 28.481 28.738 -0.063 0.000 0.898 243 Q HN 0.644 nan 8.270 nan 0.000 0.426 244 D N 0.538 120.911 120.400 -0.044 0.000 2.178 244 D HA -0.122 4.517 4.640 -0.000 0.000 0.202 244 D C 1.575 177.856 176.300 -0.033 0.000 0.974 244 D CA 0.936 54.916 54.000 -0.033 0.000 0.841 244 D CB 0.033 40.817 40.800 -0.028 0.000 0.953 244 D HN 0.350 nan 8.370 nan 0.000 0.478 245 E N 0.473 120.651 120.200 -0.037 0.000 2.107 245 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 245 E C 1.786 178.368 176.600 -0.031 0.000 0.982 245 E CA 0.567 56.948 56.400 -0.032 0.000 0.809 245 E CB 0.134 29.815 29.700 -0.032 0.000 0.756 245 E HN 0.049 nan 8.360 nan 0.000 0.459 246 E N 1.227 121.405 120.200 -0.036 0.000 2.150 246 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 246 E C 1.428 178.013 176.600 -0.026 0.000 0.985 246 E CA 0.878 57.261 56.400 -0.028 0.000 0.814 246 E CB 0.033 29.711 29.700 -0.037 0.000 0.752 246 E HN 0.109 nan 8.360 nan 0.000 0.466 247 K N 0.206 120.588 120.400 -0.030 0.000 2.519 247 K HA -0.041 4.279 4.320 -0.000 0.000 0.196 247 K C 1.198 177.778 176.600 -0.033 0.000 1.041 247 K CA 0.593 56.863 56.287 -0.028 0.000 0.954 247 K CB 0.055 32.540 32.500 -0.025 0.000 0.774 247 K HN 0.048 nan 8.250 nan 0.000 0.480 248 N N 0.449 119.129 118.700 -0.034 0.000 2.388 248 N HA -0.012 4.728 4.740 -0.000 0.000 0.176 248 N C -0.114 175.367 175.510 -0.048 0.000 1.062 248 N CA 0.509 53.537 53.050 -0.038 0.000 0.895 248 N CB 0.446 38.915 38.487 -0.030 0.000 1.018 248 N HN 0.019 nan 8.380 nan 0.000 0.456 249 K N 1.689 122.063 120.400 -0.043 0.000 2.218 249 K HA 0.082 4.402 4.320 -0.000 0.000 0.276 249 K C 1.067 177.601 176.600 -0.111 0.000 1.022 249 K CA -0.150 56.107 56.287 -0.051 0.000 0.946 249 K CB 1.945 34.441 32.500 -0.006 0.000 1.000 249 K HN -0.007 nan 8.250 nan 0.000 0.468 250 K N 1.765 122.034 120.400 -0.219 0.000 1.985 250 K HA -0.065 4.255 4.320 -0.000 0.000 0.210 250 K C 0.004 176.303 176.600 -0.502 0.000 1.047 250 K CA 1.359 57.367 56.287 -0.464 0.000 0.932 250 K CB 0.031 32.056 32.500 -0.792 0.000 0.716 250 K HN 0.324 nan 8.250 nan 0.000 0.439 251 F N 0.497 120.450 119.950 0.005 0.000 2.377 251 F HA 0.360 4.886 4.527 -0.000 0.000 0.328 251 F C 1.153 176.971 175.800 0.031 0.000 1.094 251 F CA -0.786 57.224 58.000 0.016 0.000 1.093 251 F CB 0.739 39.744 39.000 0.009 0.000 1.214 251 F HN 0.046 nan 8.300 nan 0.000 0.518 252 G N 1.187 110.131 108.800 0.240 0.000 2.634 252 G HA2 0.287 4.246 3.960 -0.000 0.000 0.255 252 G HA3 0.287 4.246 3.960 -0.000 0.000 0.255 252 G C 0.797 175.815 174.900 0.196 0.000 1.205 252 G CA -0.588 44.616 45.100 0.174 0.000 0.884 252 G HN 0.750 nan 8.290 nan 0.000 0.549 253 L N -0.001 121.340 121.223 0.196 0.000 2.056 253 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 253 L C 1.787 178.873 176.870 0.359 0.000 1.078 253 L CA 1.584 56.608 54.840 0.307 0.000 0.749 253 L CB -0.413 41.825 42.059 0.298 0.000 0.901 253 L HN 0.697 nan 8.230 nan 0.000 0.433 254 S N -3.448 112.371 115.700 0.199 0.000 2.843 254 S HA 0.275 4.745 4.470 -0.000 0.000 0.301 254 S C 0.545 175.061 174.600 -0.140 0.000 1.206 254 S CA -0.407 57.818 58.200 0.042 0.000 0.875 254 S CB 1.139 64.336 63.200 -0.004 0.000 1.248 254 S HN -0.229 nan 8.310 nan 0.000 0.555 255 V N 1.221 120.905 119.914 -0.384 0.000 2.307 255 V HA 0.117 4.237 4.120 -0.000 0.000 0.245 255 V C 2.696 178.343 176.094 -0.744 0.000 1.045 255 V CA 2.303 64.316 62.300 -0.479 0.000 1.024 255 V CB -1.545 30.027 31.823 -0.418 0.000 0.651 255 V HN 1.014 nan 8.190 nan 0.000 0.449 256 G N -1.499 106.279 108.800 -1.703 0.000 2.464 256 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 256 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 256 G C 0.935 175.556 174.900 -0.464 0.000 1.138 256 G CA 0.121 44.512 45.100 -1.181 0.000 0.793 256 G HN 0.664 nan 8.290 nan 0.000 0.539 257 H N -0.280 118.592 119.070 -0.329 0.000 2.591 257 H HA 0.176 4.732 4.556 -0.000 0.000 0.302 257 H C 1.564 176.825 175.328 -0.113 0.000 1.163 257 H CA -0.280 55.691 56.048 -0.128 0.000 1.049 257 H CB 0.174 29.968 29.762 0.053 0.000 1.543 257 H HN 0.655 nan 8.280 nan 0.000 0.523 258 H N -0.734 118.342 119.070 0.010 0.000 2.524 258 H HA -0.007 4.549 4.556 -0.000 0.000 0.282 258 H C 0.935 176.289 175.328 0.044 0.000 1.016 258 H CA 0.380 56.437 56.048 0.015 0.000 1.270 258 H CB -0.109 29.632 29.762 -0.035 0.000 1.394 258 H HN 0.271 nan 8.280 nan 0.000 0.568 259 L N 0.446 121.510 121.223 -0.265 0.000 3.678 259 L HA -0.251 4.089 4.340 -0.000 0.000 0.425 259 L C 1.434 178.337 176.870 0.054 0.000 1.240 259 L CA 0.507 55.285 54.840 -0.102 0.000 0.876 259 L CB -1.962 40.087 42.059 -0.017 0.000 1.766 259 L HN 0.863 nan 8.230 nan 0.000 0.917 260 G N -0.832 108.111 108.800 0.239 0.000 2.244 260 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.274 260 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.274 260 G C 0.730 175.753 174.900 0.205 0.000 1.002 260 G CA 1.537 46.835 45.100 0.330 0.000 0.740 260 G HN 0.579 nan 8.290 nan 0.000 0.516 261 K N -0.730 119.797 120.400 0.212 0.000 2.443 261 K HA 0.596 4.916 4.320 -0.000 0.000 0.284 261 K C 0.552 177.223 176.600 0.118 0.000 0.992 261 K CA -0.424 55.928 56.287 0.109 0.000 1.292 261 K CB 0.471 33.013 32.500 0.071 0.000 1.705 261 K HN 0.065 nan 8.250 nan 0.000 0.778 262 S N 0.784 116.567 115.700 0.138 0.000 2.537 262 S HA 0.318 4.787 4.470 -0.000 0.000 0.275 262 S C -0.106 174.649 174.600 0.258 0.000 1.272 262 S CA -0.541 57.794 58.200 0.225 0.000 1.050 262 S CB 0.237 63.693 63.200 0.426 0.000 0.961 262 S HN 0.238 nan 8.310 nan 0.000 0.496 263 I N 6.086 126.735 120.570 0.131 0.000 2.308 263 I HA 0.175 4.345 4.170 -0.000 0.000 0.293 263 I C -1.763 174.357 176.117 0.005 0.000 1.078 263 I CA -2.009 59.331 61.300 0.066 0.000 1.292 263 I CB 0.544 38.535 38.000 -0.014 0.000 1.423 263 I HN 0.371 nan 8.210 nan 0.000 0.493 264 P HA -0.081 nan 4.420 nan 0.000 0.257 264 P C -0.028 177.168 177.300 -0.173 0.000 1.162 264 P CA 0.105 63.066 63.100 -0.231 0.000 0.762 264 P CB -0.045 31.576 31.700 -0.133 0.000 0.753 265 T N 4.116 118.532 114.554 -0.231 0.000 2.777 265 T HA -0.115 4.234 4.350 -0.000 0.000 0.273 265 T C 0.515 175.165 174.700 -0.083 0.000 1.016 265 T CA 0.613 62.632 62.100 -0.134 0.000 1.156 265 T CB -0.619 68.163 68.868 -0.144 0.000 1.019 265 T HN 0.523 nan 8.240 nan 0.000 0.503 266 D N 2.222 122.598 120.400 -0.040 0.000 2.810 266 D HA -0.184 4.456 4.640 -0.000 0.000 0.224 266 D C 0.906 177.195 176.300 -0.018 0.000 1.222 266 D CA 0.487 54.480 54.000 -0.012 0.000 0.698 266 D CB -0.762 40.035 40.800 -0.004 0.000 0.961 266 D HN 0.708 nan 8.370 nan 0.000 0.403 267 N N 0.169 118.860 118.700 -0.016 0.000 2.457 267 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 267 N C 1.187 176.671 175.510 -0.044 0.000 1.050 267 N CA 1.030 54.069 53.050 -0.018 0.000 0.906 267 N CB 0.334 38.819 38.487 -0.004 0.000 0.968 267 N HN 0.188 nan 8.380 nan 0.000 0.445 268 Q N -0.705 119.097 119.800 0.003 0.000 2.217 268 Q HA 0.291 4.631 4.340 -0.000 0.000 0.217 268 Q C 1.056 177.070 176.000 0.023 0.000 0.844 268 Q CA 0.103 55.918 55.803 0.021 0.000 0.957 268 Q CB 1.159 29.974 28.738 0.129 0.000 1.127 268 Q HN 0.511 nan 8.270 nan 0.000 0.503 269 I N -0.623 119.957 120.570 0.017 0.000 4.139 269 I HA 0.113 4.283 4.170 -0.000 0.000 0.320 269 I C 0.076 176.199 176.117 0.011 0.000 1.290 269 I CA 0.357 61.669 61.300 0.020 0.000 1.253 269 I CB 0.620 38.642 38.000 0.038 0.000 1.122 269 I HN -0.225 nan 8.210 nan 0.000 0.421 270 K N 1.917 122.317 120.400 0.000 0.000 2.482 270 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 270 K C -0.858 175.736 176.600 -0.009 0.000 0.936 270 K CA -0.364 55.922 56.287 -0.002 0.000 0.791 270 K CB 2.697 35.194 32.500 -0.005 0.000 1.213 270 K HN -0.053 nan 8.250 nan 0.000 0.428 271 A N 2.905 125.725 122.820 -0.001 0.000 2.351 271 A HA 0.340 4.660 4.320 -0.000 0.000 0.257 271 A C 0.108 177.687 177.584 -0.008 0.000 1.087 271 A CA -0.344 51.694 52.037 0.003 0.000 0.798 271 A CB 0.217 19.224 19.000 0.013 0.000 1.033 271 A HN 0.647 nan 8.150 nan 0.000 0.488 272 R N 0.906 121.398 120.500 -0.014 0.000 2.537 272 R HA 0.026 4.366 4.340 -0.000 0.000 0.281 272 R C 0.716 176.998 176.300 -0.031 0.000 0.988 272 R CA 0.521 56.595 56.100 -0.044 0.000 1.077 272 R CB 0.234 30.485 30.300 -0.081 0.000 0.932 272 R HN 0.861 nan 8.270 nan 0.000 0.409 273 K N 0.000 120.379 120.400 -0.035 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 273 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 273 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543