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 3ouu_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIKSILIANR GEIALRALRT IKEXGKKAIC VYSEADKDAL YLKYADASIC DATA SEQUENCE IGKARSSESY LNIPAIIAAA EIAEADAIFP GYGFLSENQN FVEICAKHNI DATA SEQUENCE KFIGPSVEAX NLXSDKSKAK QVXQRAGVPV IPGSDGALAG AEAAKKLAKE DATA SEQUENCE IGYPVILKAA AGGGGRGXRV VENEKDLEKA YWSAESEAXT AFGDGTXYXE DATA SEQUENCE KYIQNPRHIE VQVIGDSFGN VIHVGERDCS XQRRHQKLIE ESPAILLDEK DATA SEQUENCE TRTRLHETAI KAAKAIGYEG AGTFEFLVDK NLDFYFIEXN TRLQVEHCVS DATA SEQUENCE EXVSGIDIIE QXIKVAEGYA LPSQESIKLN GHSIECRITA EDSKTFLPSP DATA SEQUENCE GKITKYIPPA GRNVRXESHC YQDYSVPAYY DSXIGKLVVW AEDRNKAIAK DATA SEQUENCE XKVALDELLI SGIKTTKDFH LSXXENPDFI NNNYDTNYLA RH 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.622 176.600 0.036 0.000 1.382 2 E CA 0.000 56.426 56.400 0.044 0.000 0.976 2 E CB 0.000 29.731 29.700 0.051 0.000 0.812 3 I N 4.695 125.295 120.570 0.050 0.000 2.331 3 I HA 0.322 4.492 4.170 -0.001 0.000 0.292 3 I C 0.975 177.111 176.117 0.032 0.000 0.998 3 I CA -0.232 61.090 61.300 0.036 0.000 1.267 3 I CB 1.269 39.292 38.000 0.037 0.000 1.386 3 I HN 0.517 nan 8.210 nan 0.000 0.476 4 K N 2.505 122.920 120.400 0.025 0.000 2.335 4 K HA 0.184 4.503 4.320 -0.001 0.000 0.195 4 K C 0.351 176.962 176.600 0.018 0.000 1.058 4 K CA 0.313 56.613 56.287 0.021 0.000 0.988 4 K CB 0.628 33.140 32.500 0.020 0.000 0.880 4 K HN 0.480 nan 8.250 nan 0.000 0.513 5 S N 0.638 116.350 115.700 0.021 0.000 2.572 5 S HA 0.522 4.992 4.470 -0.001 0.000 0.274 5 S C -1.518 173.099 174.600 0.027 0.000 1.150 5 S CA -0.748 57.465 58.200 0.022 0.000 0.944 5 S CB 0.785 64.000 63.200 0.026 0.000 1.071 5 S HN 0.096 nan 8.310 nan 0.000 0.479 6 I N 4.709 125.294 120.570 0.026 0.000 2.447 6 I HA 0.443 4.612 4.170 -0.001 0.000 0.287 6 I C -0.604 175.542 176.117 0.049 0.000 1.023 6 I CA -0.740 60.581 61.300 0.035 0.000 1.083 6 I CB 1.836 39.844 38.000 0.014 0.000 1.245 6 I HN 0.520 nan 8.210 nan 0.000 0.434 7 L N 7.420 128.686 121.223 0.070 0.000 2.292 7 L HA 0.538 4.877 4.340 -0.001 0.000 0.284 7 L C -0.631 176.304 176.870 0.107 0.000 1.065 7 L CA -0.354 54.535 54.840 0.082 0.000 0.806 7 L CB 1.001 43.111 42.059 0.085 0.000 1.175 7 L HN 0.500 nan 8.230 nan 0.000 0.431 8 I N 5.994 126.621 120.570 0.095 0.000 2.287 8 I HA 0.231 4.400 4.170 -0.001 0.000 0.290 8 I C 0.628 176.784 176.117 0.065 0.000 1.069 8 I CA -0.030 61.336 61.300 0.109 0.000 1.237 8 I CB 1.313 39.341 38.000 0.047 0.000 1.418 8 I HN 0.727 nan 8.210 nan 0.000 0.481 9 A N 6.142 128.997 122.820 0.058 0.000 3.118 9 A HA 0.351 4.670 4.320 -0.001 0.000 0.256 9 A C 0.153 177.684 177.584 -0.088 0.000 1.667 9 A CA 0.098 52.141 52.037 0.011 0.000 1.338 9 A CB -0.651 18.372 19.000 0.039 0.000 1.127 9 A HN 0.760 nan 8.150 nan 0.000 0.634 10 N N 0.080 118.701 118.700 -0.131 0.000 3.387 10 N HA 0.423 5.162 4.740 -0.001 0.000 0.294 10 N C -1.046 174.240 175.510 -0.373 0.000 1.519 10 N CA -0.388 52.464 53.050 -0.330 0.000 0.875 10 N CB 1.317 39.675 38.487 -0.214 0.000 1.657 10 N HN 0.670 nan 8.380 nan 0.000 0.527 11 R N -0.790 119.441 120.500 -0.449 0.000 2.766 11 R HA 0.718 5.058 4.340 -0.001 0.000 0.270 11 R C 0.409 176.530 176.300 -0.300 0.000 1.035 11 R CA -0.009 55.882 56.100 -0.349 0.000 0.911 11 R CB 0.391 30.357 30.300 -0.556 0.000 1.243 11 R HN 0.717 nan 8.270 nan 0.000 0.460 12 G N 1.135 109.820 108.800 -0.192 0.000 2.539 12 G HA2 -0.428 3.531 3.960 -0.001 0.000 0.256 12 G HA3 -0.428 3.531 3.960 -0.001 0.000 0.256 12 G C 0.572 175.108 174.900 -0.605 0.000 1.233 12 G CA 0.858 45.628 45.100 -0.550 0.000 0.936 12 G HN 1.008 nan 8.290 nan 0.000 0.571 13 E N -0.466 119.446 120.200 -0.480 0.000 2.106 13 E HA 0.051 4.401 4.350 -0.001 0.000 0.192 13 E C 2.434 178.999 176.600 -0.058 0.000 0.984 13 E CA 1.931 58.268 56.400 -0.104 0.000 0.806 13 E CB -0.101 29.681 29.700 0.136 0.000 0.750 13 E HN 0.755 nan 8.360 nan 0.000 0.458 14 I N 1.022 121.538 120.570 -0.090 0.000 2.394 14 I HA -0.055 4.114 4.170 -0.001 0.000 0.251 14 I C 2.170 178.175 176.117 -0.186 0.000 1.136 14 I CA 1.079 62.309 61.300 -0.116 0.000 1.425 14 I CB -0.739 37.004 38.000 -0.429 0.000 1.079 14 I HN 0.240 nan 8.210 nan 0.000 0.425 15 A N 0.095 122.697 122.820 -0.363 0.000 1.877 15 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 15 A C 2.241 179.566 177.584 -0.431 0.000 1.186 15 A CA 1.971 53.692 52.037 -0.526 0.000 0.620 15 A CB -1.101 17.245 19.000 -1.091 0.000 0.822 15 A HN 0.481 nan 8.150 nan 0.000 0.443 16 L N -0.213 120.799 121.223 -0.352 0.000 2.027 16 L HA -0.078 4.261 4.340 -0.001 0.000 0.206 16 L C 2.398 179.265 176.870 -0.004 0.000 1.074 16 L CA 2.525 57.345 54.840 -0.033 0.000 0.745 16 L CB -0.712 41.445 42.059 0.163 0.000 0.898 16 L HN 0.415 nan 8.230 nan 0.000 0.433 17 R N 0.505 121.001 120.500 -0.007 0.000 2.094 17 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 17 R C 2.123 178.382 176.300 -0.068 0.000 1.137 17 R CA 2.215 58.325 56.100 0.017 0.000 0.943 17 R CB -1.173 29.185 30.300 0.096 0.000 0.850 17 R HN 0.496 nan 8.270 nan 0.000 0.433 18 A N 0.719 123.444 122.820 -0.159 0.000 1.877 18 A HA -0.116 4.204 4.320 -0.001 0.000 0.216 18 A C 2.337 179.776 177.584 -0.241 0.000 1.186 18 A CA 1.519 53.349 52.037 -0.346 0.000 0.620 18 A CB -0.848 17.849 19.000 -0.504 0.000 0.822 18 A HN 0.471 nan 8.150 nan 0.000 0.443 19 L N -0.564 120.575 121.223 -0.140 0.000 2.013 19 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 19 L C 2.697 179.535 176.870 -0.054 0.000 1.073 19 L CA 2.082 56.885 54.840 -0.063 0.000 0.753 19 L CB -0.327 41.749 42.059 0.028 0.000 0.890 19 L HN 0.363 nan 8.230 nan 0.000 0.432 20 R N -1.031 119.444 120.500 -0.042 0.000 2.096 20 R HA -0.181 4.158 4.340 -0.001 0.000 0.240 20 R C 2.188 178.444 176.300 -0.072 0.000 1.139 20 R CA 2.249 58.319 56.100 -0.050 0.000 0.952 20 R CB -0.789 29.492 30.300 -0.031 0.000 0.854 20 R HN 0.425 nan 8.270 nan 0.000 0.436 21 T N 0.981 115.478 114.554 -0.096 0.000 2.746 21 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 21 T C 1.856 176.490 174.700 -0.110 0.000 1.039 21 T CA 1.183 63.218 62.100 -0.107 0.000 1.142 21 T CB -0.137 68.648 68.868 -0.137 0.000 0.866 21 T HN 0.133 nan 8.240 nan 0.000 0.444 22 I N 0.723 121.214 120.570 -0.132 0.000 2.163 22 I HA -0.211 3.959 4.170 -0.001 0.000 0.243 22 I C 2.519 178.596 176.117 -0.067 0.000 1.085 22 I CA 1.461 62.697 61.300 -0.107 0.000 1.347 22 I CB -0.237 37.693 38.000 -0.116 0.000 1.044 22 I HN 0.188 nan 8.210 nan 0.000 0.408 23 K N 0.324 120.689 120.400 -0.058 0.000 2.103 23 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 23 K C 0.877 177.448 176.600 -0.048 0.000 1.052 23 K CA 0.611 56.872 56.287 -0.044 0.000 0.945 23 K CB -0.128 32.348 32.500 -0.040 0.000 0.722 23 K HN 0.367 nan 8.250 nan 0.000 0.443 27 K N 0.873 121.263 120.400 -0.016 0.000 2.090 27 K HA 0.535 4.854 4.320 -0.001 0.000 0.249 27 K C -0.076 176.521 176.600 -0.006 0.000 0.995 27 K CA -0.565 55.717 56.287 -0.008 0.000 0.914 27 K CB 1.445 33.937 32.500 -0.012 0.000 1.057 27 K HN -0.055 nan 8.250 nan 0.000 0.462 28 K N 0.846 121.249 120.400 0.004 0.000 2.249 28 K HA 0.303 4.622 4.320 -0.001 0.000 0.280 28 K C -0.647 175.960 176.600 0.012 0.000 1.033 28 K CA -0.440 55.854 56.287 0.011 0.000 0.946 28 K CB 1.380 33.891 32.500 0.019 0.000 1.005 28 K HN 0.588 nan 8.250 nan 0.000 0.469 29 A N 4.394 127.225 122.820 0.019 0.000 2.273 29 A HA 0.415 4.735 4.320 -0.001 0.000 0.315 29 A C -0.524 177.090 177.584 0.050 0.000 1.256 29 A CA -0.817 51.234 52.037 0.022 0.000 0.851 29 A CB 0.254 19.264 19.000 0.015 0.000 1.172 29 A HN 0.490 nan 8.150 nan 0.000 0.508 30 I N 1.827 122.429 120.570 0.055 0.000 2.336 30 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 30 I C 0.021 176.195 176.117 0.096 0.000 0.991 30 I CA -0.858 60.487 61.300 0.074 0.000 1.227 30 I CB 0.346 38.385 38.000 0.065 0.000 1.366 30 I HN 0.498 nan 8.210 nan 0.000 0.466 31 C N 5.956 125.338 119.300 0.137 0.000 2.397 31 C HA 0.807 5.266 4.460 -0.001 0.000 0.343 31 C C 0.445 175.569 174.990 0.224 0.000 1.188 31 C CA -0.514 58.620 59.018 0.192 0.000 1.992 31 C CB 1.865 29.780 27.740 0.291 0.000 2.358 31 C HN 0.670 nan 8.230 nan 0.000 0.518 32 V N 1.168 121.226 119.914 0.240 0.000 2.864 32 V HA 0.904 5.024 4.120 -0.001 0.000 0.314 32 V C -1.187 175.118 176.094 0.353 0.000 1.073 32 V CA -0.671 61.739 62.300 0.183 0.000 0.956 32 V CB 1.487 33.333 31.823 0.039 0.000 1.023 32 V HN 0.976 nan 8.190 nan 0.000 0.435 33 Y N 0.649 120.974 120.300 0.041 0.000 2.544 33 Y HA 0.851 5.401 4.550 -0.001 0.000 0.342 33 Y C -0.059 175.743 175.900 -0.163 0.000 1.062 33 Y CA -0.477 57.656 58.100 0.054 0.000 1.023 33 Y CB 1.124 39.639 38.460 0.092 0.000 1.308 33 Y HN 0.990 nan 8.280 nan 0.000 0.457 34 S N 0.517 116.139 115.700 -0.131 0.000 2.645 34 S HA 0.232 4.702 4.470 -0.001 0.000 0.266 34 S C 0.458 175.097 174.600 0.065 0.000 1.258 34 S CA -0.236 57.849 58.200 -0.191 0.000 0.990 34 S CB 1.187 64.280 63.200 -0.178 0.000 0.967 34 S HN 0.876 nan 8.310 nan 0.000 0.556 35 E N 0.447 120.656 120.200 0.014 0.000 2.333 35 E HA -0.101 4.248 4.350 -0.001 0.000 0.198 35 E C 2.022 178.675 176.600 0.088 0.000 1.007 35 E CA 0.987 57.434 56.400 0.079 0.000 0.845 35 E CB -0.363 29.351 29.700 0.023 0.000 0.766 35 E HN 0.768 nan 8.360 nan 0.000 0.507 36 A N 1.042 123.899 122.820 0.063 0.000 2.016 36 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 36 A C 1.368 178.993 177.584 0.069 0.000 1.162 36 A CA 0.883 52.938 52.037 0.028 0.000 0.662 36 A CB 0.256 19.228 19.000 -0.048 0.000 0.812 36 A HN 0.010 nan 8.150 nan 0.000 0.450 37 D N -0.375 120.118 120.400 0.154 0.000 2.427 37 D HA 0.036 4.676 4.640 -0.001 0.000 0.224 37 D C 1.447 177.790 176.300 0.073 0.000 1.157 37 D CA 0.239 54.346 54.000 0.178 0.000 0.828 37 D CB 0.190 41.177 40.800 0.310 0.000 0.974 37 D HN 0.744 nan 8.370 nan 0.000 0.498 38 K N 0.583 121.010 120.400 0.045 0.000 2.362 38 K HA -0.112 4.207 4.320 -0.001 0.000 0.200 38 K C 0.639 177.131 176.600 -0.180 0.000 1.046 38 K CA 0.983 57.179 56.287 -0.152 0.000 0.952 38 K CB 0.084 32.571 32.500 -0.022 0.000 0.753 38 K HN -0.092 nan 8.250 nan 0.000 0.466 39 D N 1.206 121.587 120.400 -0.032 0.000 2.328 39 D HA 0.076 4.715 4.640 -0.001 0.000 0.226 39 D C 0.240 176.575 176.300 0.058 0.000 1.066 39 D CA -0.182 53.848 54.000 0.051 0.000 0.861 39 D CB -0.004 40.906 40.800 0.183 0.000 0.912 39 D HN 0.302 nan 8.370 nan 0.000 0.521 40 A N 0.849 123.594 122.820 -0.125 0.000 2.546 40 A HA 0.145 4.465 4.320 -0.001 0.000 0.243 40 A C 1.268 178.500 177.584 -0.587 0.000 1.063 40 A CA -0.459 51.357 52.037 -0.368 0.000 0.757 40 A CB 0.136 18.703 19.000 -0.722 0.000 0.991 40 A HN 0.253 nan 8.150 nan 0.000 0.503 41 L N 3.731 124.666 121.223 -0.481 0.000 2.012 41 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 41 L C 2.228 178.687 176.870 -0.685 0.000 1.073 41 L CA 2.801 57.313 54.840 -0.546 0.000 0.748 41 L CB -1.163 40.687 42.059 -0.348 0.000 0.891 41 L HN 0.877 nan 8.230 nan 0.000 0.431 42 Y N -1.991 118.137 120.300 -0.288 0.000 2.403 42 Y HA -0.085 4.464 4.550 -0.002 0.000 0.291 42 Y C 2.060 177.847 175.900 -0.188 0.000 1.143 42 Y CA 0.760 58.730 58.100 -0.217 0.000 1.257 42 Y CB -1.398 37.049 38.460 -0.020 0.000 0.984 42 Y HN 0.139 nan 8.280 nan 0.000 0.550 43 L N 0.521 121.485 121.223 -0.432 0.000 2.131 43 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 43 L C 2.509 179.249 176.870 -0.217 0.000 1.092 43 L CA 1.510 56.192 54.840 -0.263 0.000 0.759 43 L CB -0.573 41.222 42.059 -0.439 0.000 0.903 43 L HN 0.230 nan 8.230 nan 0.000 0.435 44 K N -0.587 119.602 120.400 -0.353 0.000 2.283 44 K HA -0.144 4.176 4.320 -0.001 0.000 0.202 44 K C 1.615 178.189 176.600 -0.043 0.000 1.048 44 K CA 1.129 57.254 56.287 -0.271 0.000 0.948 44 K CB 0.103 32.355 32.500 -0.413 0.000 0.742 44 K HN 0.288 nan 8.250 nan 0.000 0.458 45 Y N -0.616 119.672 120.300 -0.020 0.000 2.458 45 Y HA 0.287 4.836 4.550 -0.002 0.000 0.254 45 Y C 0.859 176.771 175.900 0.021 0.000 1.120 45 Y CA -1.070 57.033 58.100 0.004 0.000 1.282 45 Y CB -0.246 38.228 38.460 0.023 0.000 1.109 45 Y HN -0.148 nan 8.280 nan 0.000 0.526 46 A N 0.450 123.374 122.820 0.174 0.000 2.322 46 A HA 0.167 4.487 4.320 -0.001 0.000 0.269 46 A C 1.106 178.745 177.584 0.091 0.000 1.094 46 A CA -0.180 51.936 52.037 0.132 0.000 0.807 46 A CB 0.302 19.386 19.000 0.140 0.000 1.047 46 A HN 0.300 nan 8.150 nan 0.000 0.487 47 D N 0.176 120.619 120.400 0.072 0.000 2.219 47 D HA 0.155 4.794 4.640 -0.001 0.000 0.205 47 D C 0.660 176.992 176.300 0.055 0.000 0.970 47 D CA 1.929 55.961 54.000 0.053 0.000 0.851 47 D CB 0.172 40.997 40.800 0.040 0.000 0.943 47 D HN 0.691 nan 8.370 nan 0.000 0.488 48 A N -0.399 122.462 122.820 0.068 0.000 2.604 48 A HA 0.532 4.851 4.320 -0.001 0.000 0.295 48 A C -1.133 176.516 177.584 0.107 0.000 1.067 48 A CA -0.489 51.593 52.037 0.074 0.000 0.683 48 A CB 2.024 21.061 19.000 0.061 0.000 1.281 48 A HN -0.089 nan 8.150 nan 0.000 0.407 49 S N 0.478 116.260 115.700 0.137 0.000 2.594 49 S HA 0.686 5.156 4.470 -0.001 0.000 0.296 49 S C -0.913 173.852 174.600 0.274 0.000 1.124 49 S CA -0.263 58.082 58.200 0.242 0.000 1.011 49 S CB 0.800 64.148 63.200 0.246 0.000 1.016 49 S HN 0.509 nan 8.310 nan 0.000 0.485 50 I N 2.037 122.714 120.570 0.178 0.000 2.418 50 I HA 0.323 4.493 4.170 -0.001 0.000 0.287 50 I C -0.022 175.837 176.117 -0.430 0.000 1.008 50 I CA -0.621 60.652 61.300 -0.046 0.000 1.104 50 I CB 1.443 39.422 38.000 -0.036 0.000 1.264 50 I HN 0.566 nan 8.210 nan 0.000 0.438 51 C N 7.548 126.432 119.300 -0.693 0.000 2.629 51 C HA 0.334 4.794 4.460 -0.001 0.000 0.410 51 C C 1.528 176.218 174.990 -0.500 0.000 1.339 51 C CA -0.319 58.090 59.018 -1.016 0.000 1.810 51 C CB -1.068 26.233 27.740 -0.731 0.000 2.549 51 C HN 0.802 nan 8.230 nan 0.000 0.589 52 I N 4.284 124.571 120.570 -0.472 0.000 4.082 52 I HA 0.570 4.739 4.170 -0.001 0.000 0.337 52 I C 0.788 176.740 176.117 -0.276 0.000 1.352 52 I CA 0.365 61.474 61.300 -0.319 0.000 1.097 52 I CB -0.448 37.361 38.000 -0.317 0.000 1.048 52 I HN 0.821 nan 8.210 nan 0.000 0.393 53 G N 0.979 109.614 108.800 -0.275 0.000 2.356 53 G HA2 0.103 4.062 3.960 -0.001 0.000 0.288 53 G HA3 0.103 4.062 3.960 -0.001 0.000 0.288 53 G C -1.432 173.377 174.900 -0.152 0.000 1.302 53 G CA -1.074 43.913 45.100 -0.188 0.000 0.887 53 G HN 0.077 nan 8.290 nan 0.000 0.521 54 K N -0.091 120.252 120.400 -0.094 0.000 2.336 54 K HA 0.454 4.773 4.320 -0.001 0.000 0.262 54 K C 1.337 177.915 176.600 -0.038 0.000 0.992 54 K CA 0.425 56.682 56.287 -0.050 0.000 0.927 54 K CB 0.977 33.463 32.500 -0.023 0.000 0.956 54 K HN 0.768 nan 8.250 nan 0.000 0.495 55 A N 2.372 125.189 122.820 -0.005 0.000 2.255 55 A HA -0.048 4.272 4.320 -0.001 0.000 0.206 55 A C 1.140 178.770 177.584 0.077 0.000 1.193 55 A CA 0.439 52.484 52.037 0.014 0.000 0.794 55 A CB -0.323 18.679 19.000 0.003 0.000 0.794 55 A HN 0.593 nan 8.150 nan 0.000 0.481 56 R N 0.524 121.083 120.500 0.099 0.000 4.874 56 R HA 0.135 4.474 4.340 -0.001 0.000 0.173 56 R C 1.279 177.728 176.300 0.249 0.000 2.034 56 R CA 0.521 56.731 56.100 0.184 0.000 1.630 56 R CB -1.391 28.977 30.300 0.113 0.000 1.372 56 R HN 0.411 nan 8.270 nan 0.000 0.843 57 S N -0.432 115.441 115.700 0.288 0.000 2.426 57 S HA -0.348 4.122 4.470 -0.001 0.000 0.253 57 S C 1.925 176.872 174.600 0.578 0.000 1.104 57 S CA 2.265 60.700 58.200 0.393 0.000 1.158 57 S CB -0.363 63.009 63.200 0.287 0.000 1.043 57 S HN 0.839 nan 8.310 nan 0.000 0.443 58 S N 1.221 117.258 115.700 0.562 0.000 2.372 58 S HA -0.234 4.235 4.470 -0.001 0.000 0.227 58 S C 1.823 176.663 174.600 0.400 0.000 1.044 58 S CA 1.613 60.118 58.200 0.509 0.000 1.050 58 S CB -0.609 62.769 63.200 0.298 0.000 0.901 58 S HN 0.526 nan 8.310 nan 0.000 0.447 59 E N 1.569 121.924 120.200 0.257 0.000 2.001 59 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 59 E C 2.278 178.929 176.600 0.086 0.000 0.994 59 E CA 1.644 58.132 56.400 0.146 0.000 0.815 59 E CB -0.817 28.937 29.700 0.091 0.000 0.770 59 E HN 0.557 nan 8.360 nan 0.000 0.453 60 S N -0.056 115.642 115.700 -0.004 0.000 2.469 60 S HA -0.116 4.354 4.470 -0.001 0.000 0.238 60 S C 1.616 176.061 174.600 -0.259 0.000 0.998 60 S CA 0.573 58.683 58.200 -0.149 0.000 0.957 60 S CB -0.365 62.702 63.200 -0.222 0.000 0.764 60 S HN 0.315 nan 8.310 nan 0.000 0.514 61 Y N 0.759 121.006 120.300 -0.088 0.000 2.571 61 Y HA 0.180 4.729 4.550 -0.001 0.000 0.294 61 Y C 1.523 177.352 175.900 -0.118 0.000 1.141 61 Y CA 0.429 58.389 58.100 -0.234 0.000 1.308 61 Y CB -0.236 37.829 38.460 -0.659 0.000 1.002 61 Y HN 0.204 nan 8.280 nan 0.000 0.551 62 L N -0.485 120.813 121.223 0.125 0.000 2.640 62 L HA 0.112 4.452 4.340 -0.001 0.000 0.230 62 L C 0.505 177.368 176.870 -0.012 0.000 1.123 62 L CA -0.139 54.751 54.840 0.083 0.000 0.900 62 L CB -0.017 42.130 42.059 0.147 0.000 1.146 62 L HN -0.005 nan 8.230 nan 0.000 0.484 63 N N 1.502 120.178 118.700 -0.041 0.000 2.508 63 N HA 0.115 4.855 4.740 -0.001 0.000 0.253 63 N C 1.048 176.516 175.510 -0.070 0.000 1.145 63 N CA 0.188 53.208 53.050 -0.050 0.000 0.973 63 N CB 0.395 38.843 38.487 -0.064 0.000 1.305 63 N HN 0.166 nan 8.380 nan 0.000 0.506 64 I N 4.124 124.663 120.570 -0.052 0.000 2.127 64 I HA -0.202 3.968 4.170 -0.001 0.000 0.241 64 I C -0.695 175.422 176.117 0.001 0.000 1.075 64 I CA 1.089 62.371 61.300 -0.031 0.000 1.334 64 I CB -1.033 36.995 38.000 0.047 0.000 1.040 64 I HN 0.421 nan 8.210 nan 0.000 0.405 65 P HA -0.173 nan 4.420 nan 0.000 0.216 65 P C 1.472 178.754 177.300 -0.029 0.000 1.150 65 P CA 1.849 64.942 63.100 -0.012 0.000 0.837 65 P CB -0.035 31.663 31.700 -0.003 0.000 0.786 66 A N -0.548 122.245 122.820 -0.046 0.000 1.930 66 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 66 A C 2.114 179.660 177.584 -0.064 0.000 1.175 66 A CA 1.366 53.363 52.037 -0.067 0.000 0.627 66 A CB -1.401 17.539 19.000 -0.100 0.000 0.815 66 A HN 0.033 nan 8.150 nan 0.000 0.443 67 I N 0.356 120.893 120.570 -0.056 0.000 2.202 67 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 67 I C 2.408 178.543 176.117 0.030 0.000 1.091 67 I CA 1.061 62.347 61.300 -0.022 0.000 1.368 67 I CB -1.153 36.823 38.000 -0.041 0.000 1.058 67 I HN 0.220 nan 8.210 nan 0.000 0.410 68 I N 1.520 122.109 120.570 0.032 0.000 2.163 68 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 68 I C 2.819 178.911 176.117 -0.042 0.000 1.085 68 I CA 1.757 63.036 61.300 -0.035 0.000 1.347 68 I CB -1.543 36.343 38.000 -0.191 0.000 1.044 68 I HN 0.138 nan 8.210 nan 0.000 0.408 69 A N 0.677 123.477 122.820 -0.032 0.000 2.019 69 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 69 A C 2.548 180.128 177.584 -0.008 0.000 1.164 69 A CA 1.829 53.858 52.037 -0.013 0.000 0.644 69 A CB -0.617 18.374 19.000 -0.015 0.000 0.805 69 A HN 0.449 nan 8.150 nan 0.000 0.449 70 A N -0.087 122.725 122.820 -0.014 0.000 1.873 70 A HA 0.223 4.542 4.320 -0.001 0.000 0.215 70 A C 2.511 180.104 177.584 0.016 0.000 1.186 70 A CA 1.828 53.860 52.037 -0.009 0.000 0.616 70 A CB -1.045 17.940 19.000 -0.024 0.000 0.823 70 A HN 1.043 nan 8.150 nan 0.000 0.442 71 A N -0.069 122.768 122.820 0.029 0.000 1.908 71 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 71 A C 1.941 179.548 177.584 0.037 0.000 1.181 71 A CA 1.855 53.917 52.037 0.043 0.000 0.627 71 A CB -0.518 18.515 19.000 0.055 0.000 0.818 71 A HN 0.662 nan 8.150 nan 0.000 0.445 72 E N -1.136 119.084 120.200 0.033 0.000 2.076 72 E HA -0.090 4.259 4.350 -0.001 0.000 0.190 72 E C 1.903 178.523 176.600 0.032 0.000 0.979 72 E CA 0.935 57.360 56.400 0.041 0.000 0.807 72 E CB -0.218 29.517 29.700 0.057 0.000 0.761 72 E HN 0.588 nan 8.360 nan 0.000 0.454 73 I N 1.141 121.726 120.570 0.024 0.000 2.286 73 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 73 I C 1.978 178.108 176.117 0.022 0.000 1.115 73 I CA 1.236 62.547 61.300 0.019 0.000 1.392 73 I CB -0.010 37.996 38.000 0.010 0.000 1.065 73 I HN -0.010 nan 8.210 nan 0.000 0.418 74 A N -0.625 122.210 122.820 0.026 0.000 2.218 74 A HA 0.069 4.388 4.320 -0.001 0.000 0.209 74 A C 0.973 178.576 177.584 0.031 0.000 1.168 74 A CA 0.366 52.421 52.037 0.030 0.000 0.804 74 A CB -0.508 18.514 19.000 0.036 0.000 0.834 74 A HN 0.565 nan 8.150 nan 0.000 0.482 75 E N -1.463 118.756 120.200 0.032 0.000 2.320 75 E HA -0.211 4.138 4.350 -0.001 0.000 0.234 75 E C 0.204 176.824 176.600 0.034 0.000 1.183 75 E CA 0.164 56.583 56.400 0.032 0.000 0.713 75 E CB -2.128 27.588 29.700 0.027 0.000 1.226 75 E HN 0.777 nan 8.360 nan 0.000 0.382 76 A N 1.129 123.972 122.820 0.039 0.000 2.363 76 A HA 0.316 4.636 4.320 -0.001 0.000 0.270 76 A C 0.752 178.360 177.584 0.040 0.000 1.121 76 A CA 0.216 52.278 52.037 0.041 0.000 0.800 76 A CB 0.309 19.339 19.000 0.050 0.000 1.052 76 A HN 0.354 nan 8.150 nan 0.000 0.493 77 D N 0.382 120.804 120.400 0.036 0.000 2.369 77 D HA 0.462 5.101 4.640 -0.001 0.000 0.211 77 D C 0.137 176.457 176.300 0.034 0.000 1.077 77 D CA 0.602 54.623 54.000 0.033 0.000 0.842 77 D CB 0.444 41.260 40.800 0.026 0.000 0.947 77 D HN 0.625 nan 8.370 nan 0.000 0.509 78 A N 0.249 123.093 122.820 0.039 0.000 2.574 78 A HA 0.642 4.962 4.320 -0.001 0.000 0.297 78 A C -1.529 176.088 177.584 0.055 0.000 1.062 78 A CA -0.827 51.233 52.037 0.038 0.000 0.686 78 A CB 1.253 20.271 19.000 0.031 0.000 1.285 78 A HN 0.176 nan 8.150 nan 0.000 0.403 79 I N 1.406 122.006 120.570 0.050 0.000 2.406 79 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 79 I C -1.037 175.076 176.117 -0.007 0.000 0.999 79 I CA -0.412 60.935 61.300 0.079 0.000 1.124 79 I CB 1.721 39.832 38.000 0.185 0.000 1.289 79 I HN 0.666 nan 8.210 nan 0.000 0.441 80 F N 9.580 129.467 119.950 -0.105 0.000 2.391 80 F HA 0.479 5.005 4.527 -0.001 0.000 0.359 80 F C -1.801 173.919 175.800 -0.133 0.000 1.122 80 F CA -2.147 55.749 58.000 -0.174 0.000 1.120 80 F CB 1.232 40.152 39.000 -0.134 0.000 1.142 80 F HN 0.287 nan 8.300 nan 0.000 0.483 81 P HA 0.185 nan 4.420 nan 0.000 0.234 81 P C 0.892 177.874 177.300 -0.530 0.000 1.175 81 P CA 1.195 64.058 63.100 -0.395 0.000 0.801 81 P CB 0.308 31.902 31.700 -0.177 0.000 0.891 82 G N 0.926 109.037 108.800 -1.147 0.000 2.574 82 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.286 82 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.286 82 G C -0.678 174.003 174.900 -0.365 0.000 1.212 82 G CA 0.491 45.154 45.100 -0.729 0.000 0.979 82 G HN 0.426 nan 8.290 nan 0.000 0.557 83 Y N -1.268 119.010 120.300 -0.038 0.000 2.570 83 Y HA 0.696 5.245 4.550 -0.001 0.000 0.345 83 Y C 0.892 176.811 175.900 0.031 0.000 1.014 83 Y CA -0.444 57.655 58.100 -0.001 0.000 1.063 83 Y CB 0.990 39.456 38.460 0.011 0.000 1.272 83 Y HN 2.518 nan 8.280 nan 0.000 0.477 84 G N 1.002 109.912 108.800 0.183 0.000 2.698 84 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.233 84 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.233 84 G C -0.171 174.744 174.900 0.026 0.000 1.352 84 G CA 0.100 45.195 45.100 -0.009 0.000 0.879 84 G HN 1.187 nan 8.290 nan 0.000 0.567 85 F N -1.908 118.060 119.950 0.031 0.000 3.103 85 F HA -0.291 4.235 4.527 -0.001 0.000 0.250 85 F C 2.334 178.129 175.800 -0.009 0.000 1.486 85 F CA 2.377 60.380 58.000 0.004 0.000 1.817 85 F CB -1.408 37.574 39.000 -0.031 0.000 0.525 85 F HN 0.515 nan 8.300 nan 0.000 0.320 86 L N 0.439 121.766 121.223 0.175 0.000 2.653 86 L HA 0.123 4.462 4.340 -0.001 0.000 0.231 86 L C 1.841 178.837 176.870 0.211 0.000 1.153 86 L CA 0.710 55.568 54.840 0.030 0.000 0.933 86 L CB -0.494 41.306 42.059 -0.431 0.000 1.175 86 L HN 0.559 nan 8.230 nan 0.000 0.473 87 S N -0.951 114.882 115.700 0.221 0.000 2.447 87 S HA -0.107 4.363 4.470 -0.001 0.000 0.233 87 S C 1.261 176.038 174.600 0.296 0.000 1.006 87 S CA 0.698 59.080 58.200 0.303 0.000 0.957 87 S CB -0.065 63.216 63.200 0.134 0.000 0.773 87 S HN 0.526 nan 8.310 nan 0.000 0.507 88 E N 1.111 121.417 120.200 0.176 0.000 2.734 88 E HA 0.221 4.570 4.350 -0.001 0.000 0.211 88 E C -0.559 176.084 176.600 0.073 0.000 0.991 88 E CA -0.328 56.141 56.400 0.115 0.000 1.065 88 E CB 0.260 30.009 29.700 0.081 0.000 1.047 88 E HN 0.335 nan 8.360 nan 0.000 0.470 89 N N 2.000 120.755 118.700 0.092 0.000 2.437 89 N HA 0.019 4.758 4.740 -0.001 0.000 0.243 89 N C 0.721 176.244 175.510 0.021 0.000 1.041 89 N CA 0.251 53.345 53.050 0.072 0.000 0.940 89 N CB 0.896 39.444 38.487 0.101 0.000 1.133 89 N HN 0.151 nan 8.380 nan 0.000 0.506 90 Q N 2.292 122.086 119.800 -0.010 0.000 2.170 90 Q HA -0.177 4.162 4.340 -0.001 0.000 0.203 90 Q C 1.058 177.020 176.000 -0.064 0.000 0.976 90 Q CA 1.219 56.985 55.803 -0.061 0.000 0.858 90 Q CB -0.043 28.674 28.738 -0.035 0.000 0.907 90 Q HN 0.589 nan 8.270 nan 0.000 0.433 91 N N 0.767 119.466 118.700 -0.001 0.000 2.188 91 N HA -0.178 4.562 4.740 -0.001 0.000 0.184 91 N C 1.363 176.899 175.510 0.044 0.000 1.018 91 N CA 0.898 53.960 53.050 0.019 0.000 0.858 91 N CB -0.224 38.291 38.487 0.047 0.000 0.989 91 N HN 0.181 nan 8.380 nan 0.000 0.426 92 F N 0.759 120.645 119.950 -0.107 0.000 2.134 92 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 92 F C 2.040 177.706 175.800 -0.224 0.000 1.097 92 F CA 0.916 58.843 58.000 -0.121 0.000 1.264 92 F CB -0.673 38.275 39.000 -0.088 0.000 1.001 92 F HN -0.086 nan 8.300 nan 0.000 0.479 93 V N 0.766 120.360 119.914 -0.534 0.000 2.392 93 V HA -0.297 3.823 4.120 -0.001 0.000 0.249 93 V C 2.229 178.069 176.094 -0.424 0.000 1.059 93 V CA 2.319 64.139 62.300 -0.800 0.000 1.051 93 V CB -0.750 30.612 31.823 -0.768 0.000 0.658 93 V HN 0.386 nan 8.190 nan 0.000 0.455 94 E N -0.102 119.949 120.200 -0.248 0.000 2.072 94 E HA -0.128 4.222 4.350 -0.001 0.000 0.190 94 E C 2.231 178.775 176.600 -0.095 0.000 0.982 94 E CA 1.254 57.573 56.400 -0.136 0.000 0.803 94 E CB -0.175 29.478 29.700 -0.078 0.000 0.755 94 E HN 0.523 nan 8.360 nan 0.000 0.453 95 I N 1.120 121.640 120.570 -0.084 0.000 2.179 95 I HA -0.332 3.838 4.170 -0.001 0.000 0.242 95 I C 2.521 178.634 176.117 -0.008 0.000 1.088 95 I CA 0.737 62.039 61.300 0.002 0.000 1.357 95 I CB -0.328 37.692 38.000 0.034 0.000 1.051 95 I HN 0.247 nan 8.210 nan 0.000 0.409 96 C N 0.731 119.894 119.300 -0.229 0.000 2.385 96 C HA -0.267 4.192 4.460 -0.001 0.000 0.275 96 C C 3.182 178.146 174.990 -0.044 0.000 1.207 96 C CA 1.239 60.134 59.018 -0.205 0.000 1.760 96 C CB -1.290 26.233 27.740 -0.361 0.000 2.051 96 C HN 0.635 nan 8.230 nan 0.000 0.467 97 A N 0.013 122.792 122.820 -0.067 0.000 1.933 97 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 97 A C 2.118 179.704 177.584 0.004 0.000 1.175 97 A CA 1.630 53.649 52.037 -0.030 0.000 0.628 97 A CB -0.447 18.520 19.000 -0.054 0.000 0.814 97 A HN 0.735 nan 8.150 nan 0.000 0.444 98 K N -1.151 119.270 120.400 0.035 0.000 2.211 98 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 98 K C 0.875 177.437 176.600 -0.063 0.000 1.050 98 K CA 1.307 57.595 56.287 0.000 0.000 0.945 98 K CB -0.174 32.330 32.500 0.007 0.000 0.732 98 K HN 0.639 nan 8.250 nan 0.000 0.451 99 H N 0.646 119.699 119.070 -0.028 0.000 2.519 99 H HA 0.185 4.741 4.556 -0.001 0.000 0.289 99 H C -0.403 174.917 175.328 -0.014 0.000 1.040 99 H CA -0.274 55.765 56.048 -0.014 0.000 1.165 99 H CB -0.231 29.530 29.762 -0.003 0.000 1.462 99 H HN 0.153 nan 8.280 nan 0.000 0.555 100 N N 0.648 119.384 118.700 0.060 0.000 2.727 100 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 100 N C -0.762 174.773 175.510 0.042 0.000 1.048 100 N CA 0.674 53.743 53.050 0.031 0.000 0.714 100 N CB -1.377 37.118 38.487 0.013 0.000 0.959 100 N HN 0.441 nan 8.380 nan 0.000 0.544 101 I N 0.236 120.835 120.570 0.048 0.000 2.404 101 I HA 0.171 4.340 4.170 -0.001 0.000 0.293 101 I C 0.599 176.730 176.117 0.023 0.000 0.992 101 I CA -0.902 60.419 61.300 0.036 0.000 1.149 101 I CB 1.664 39.685 38.000 0.034 0.000 1.315 101 I HN -0.151 nan 8.210 nan 0.000 0.446 102 K N 6.620 127.037 120.400 0.028 0.000 2.284 102 K HA 0.214 4.533 4.320 -0.001 0.000 0.287 102 K C -0.925 175.707 176.600 0.054 0.000 1.081 102 K CA -0.074 56.233 56.287 0.033 0.000 0.910 102 K CB 0.142 32.653 32.500 0.019 0.000 1.088 102 K HN 0.329 nan 8.250 nan 0.000 0.478 103 F N 6.120 126.012 119.950 -0.098 0.000 2.472 103 F HA 0.303 4.830 4.527 -0.001 0.000 0.364 103 F C -0.124 175.644 175.800 -0.052 0.000 1.090 103 F CA -0.517 57.417 58.000 -0.110 0.000 1.188 103 F CB 0.305 39.194 39.000 -0.185 0.000 1.105 103 F HN 0.463 nan 8.300 nan 0.000 0.536 104 I N 7.003 127.266 120.570 -0.511 0.000 2.308 104 I HA 0.528 4.697 4.170 -0.001 0.000 0.293 104 I C 0.550 176.376 176.117 -0.484 0.000 1.078 104 I CA 0.142 61.255 61.300 -0.311 0.000 1.292 104 I CB -0.231 37.715 38.000 -0.090 0.000 1.423 104 I HN 0.808 nan 8.210 nan 0.000 0.493 105 G N 7.590 116.283 108.800 -0.179 0.000 2.341 105 G HA2 0.198 4.158 3.960 -0.001 0.000 0.293 105 G HA3 0.198 4.158 3.960 -0.001 0.000 0.293 105 G C -3.303 171.630 174.900 0.054 0.000 1.298 105 G CA -0.725 44.357 45.100 -0.029 0.000 0.868 105 G HN 0.312 nan 8.290 nan 0.000 0.540 106 P HA 0.476 nan 4.420 nan 0.000 0.281 106 P C 0.476 177.743 177.300 -0.054 0.000 1.281 106 P CA -0.126 62.864 63.100 -0.184 0.000 0.811 106 P CB 1.289 32.691 31.700 -0.497 0.000 1.154 107 S N -0.786 114.854 115.700 -0.100 0.000 2.576 107 S HA 0.038 4.507 4.470 -0.001 0.000 0.272 107 S C 1.544 176.109 174.600 -0.059 0.000 1.352 107 S CA -0.087 58.073 58.200 -0.067 0.000 1.021 107 S CB -0.242 62.921 63.200 -0.062 0.000 0.887 107 S HN 0.415 nan 8.310 nan 0.000 0.542 108 V N -0.768 119.103 119.914 -0.072 0.000 2.490 108 V HA -0.113 4.007 4.120 -0.001 0.000 0.250 108 V C 2.058 178.135 176.094 -0.027 0.000 1.061 108 V CA 1.879 64.141 62.300 -0.064 0.000 1.064 108 V CB -1.493 30.284 31.823 -0.078 0.000 0.670 108 V HN 0.814 nan 8.190 nan 0.000 0.461 109 E N 2.104 122.291 120.200 -0.021 0.000 2.038 109 E HA 0.066 4.416 4.350 -0.001 0.000 0.195 109 E C 1.636 178.249 176.600 0.022 0.000 1.000 109 E CA 1.420 57.819 56.400 -0.003 0.000 0.803 109 E CB -0.832 28.865 29.700 -0.004 0.000 0.750 109 E HN 0.858 nan 8.360 nan 0.000 0.448 116 D N 1.787 122.163 120.400 -0.039 0.000 2.303 116 D HA 0.454 5.093 4.640 -0.001 0.000 0.236 116 D C 0.496 176.738 176.300 -0.098 0.000 1.068 116 D CA -0.306 53.656 54.000 -0.065 0.000 0.830 116 D CB 1.803 42.571 40.800 -0.054 0.000 1.109 116 D HN 0.264 nan 8.370 nan 0.000 0.496 117 K N 1.276 121.594 120.400 -0.137 0.000 2.217 117 K HA -0.089 4.230 4.320 -0.001 0.000 0.202 117 K C 1.982 178.299 176.600 -0.471 0.000 1.051 117 K CA 1.114 57.282 56.287 -0.199 0.000 0.952 117 K CB 0.190 32.635 32.500 -0.091 0.000 0.736 117 K HN 0.451 nan 8.250 nan 0.000 0.453 118 S N 1.251 116.573 115.700 -0.629 0.000 2.371 118 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 118 S C 1.784 176.224 174.600 -0.268 0.000 1.029 118 S CA 0.758 58.571 58.200 -0.646 0.000 0.978 118 S CB -0.088 62.834 63.200 -0.462 0.000 0.833 118 S HN 0.186 nan 8.310 nan 0.000 0.466 119 K N 1.791 122.090 120.400 -0.168 0.000 2.097 119 K HA 0.136 4.455 4.320 -0.001 0.000 0.205 119 K C 2.573 179.129 176.600 -0.073 0.000 1.050 119 K CA 1.031 57.263 56.287 -0.092 0.000 0.938 119 K CB -0.568 31.895 32.500 -0.061 0.000 0.718 119 K HN 0.460 nan 8.250 nan 0.000 0.442 120 A N 2.201 124.986 122.820 -0.058 0.000 1.892 120 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 120 A C 1.918 179.474 177.584 -0.046 0.000 1.188 120 A CA 1.749 53.783 52.037 -0.005 0.000 0.631 120 A CB -0.392 18.671 19.000 0.105 0.000 0.822 120 A HN 0.217 nan 8.150 nan 0.000 0.447 121 K N -0.624 119.776 120.400 0.000 0.000 2.063 121 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 121 K C 2.343 178.898 176.600 -0.075 0.000 1.048 121 K CA 1.839 58.129 56.287 0.005 0.000 0.928 121 K CB -0.234 32.292 32.500 0.044 0.000 0.713 121 K HN 0.677 nan 8.250 nan 0.000 0.442 122 Q N 0.552 120.311 119.800 -0.068 0.000 2.079 122 Q HA -0.060 4.279 4.340 -0.001 0.000 0.200 122 Q C 1.129 177.086 176.000 -0.072 0.000 0.974 122 Q CA 0.639 56.407 55.803 -0.058 0.000 0.840 122 Q CB -0.164 28.547 28.738 -0.045 0.000 0.898 122 Q HN 0.036 nan 8.270 nan 0.000 0.430 126 R N 0.956 121.426 120.500 -0.050 0.000 2.127 126 R HA -0.022 4.317 4.340 -0.001 0.000 0.238 126 R C 1.832 178.110 176.300 -0.038 0.000 1.134 126 R CA 1.502 57.580 56.100 -0.037 0.000 0.975 126 R CB -0.092 30.188 30.300 -0.033 0.000 0.865 126 R HN 0.212 nan 8.270 nan 0.000 0.447 127 A N -0.129 122.658 122.820 -0.055 0.000 2.208 127 A HA 0.193 4.513 4.320 -0.001 0.000 0.209 127 A C 1.278 178.835 177.584 -0.044 0.000 1.161 127 A CA 0.756 52.763 52.037 -0.050 0.000 0.782 127 A CB 0.037 18.994 19.000 -0.071 0.000 0.816 127 A HN 0.441 nan 8.150 nan 0.000 0.477 128 G N -1.205 107.570 108.800 -0.041 0.000 2.171 128 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.238 128 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.238 128 G C -0.060 174.827 174.900 -0.021 0.000 1.039 128 G CA 0.086 45.169 45.100 -0.028 0.000 0.759 128 G HN 0.771 nan 8.290 nan 0.000 0.501 129 V N 2.286 122.180 119.914 -0.033 0.000 2.407 129 V HA 0.502 4.622 4.120 -0.001 0.000 0.278 129 V C -1.125 175.001 176.094 0.053 0.000 1.037 129 V CA -1.528 60.779 62.300 0.011 0.000 0.900 129 V CB 1.608 33.388 31.823 -0.072 0.000 0.983 129 V HN 0.295 nan 8.190 nan 0.000 0.459 130 P HA 0.222 nan 4.420 nan 0.000 0.268 130 P C -0.685 176.776 177.300 0.268 0.000 1.204 130 P CA 0.248 63.410 63.100 0.103 0.000 0.768 130 P CB 1.194 32.846 31.700 -0.080 0.000 0.842 131 V N 1.076 121.160 119.914 0.284 0.000 3.102 131 V HA 0.532 4.651 4.120 -0.001 0.000 0.312 131 V C 0.169 176.447 176.094 0.306 0.000 1.135 131 V CA -1.431 61.074 62.300 0.341 0.000 1.022 131 V CB 1.628 33.591 31.823 0.235 0.000 1.056 131 V HN 0.312 nan 8.190 nan 0.000 0.436 132 I N 2.361 123.045 120.570 0.190 0.000 2.634 132 I HA 0.290 4.459 4.170 -0.001 0.000 0.284 132 I C -2.063 174.052 176.117 -0.004 0.000 1.124 132 I CA -1.338 59.926 61.300 -0.059 0.000 1.417 132 I CB 0.849 38.780 38.000 -0.114 0.000 1.396 132 I HN 0.505 nan 8.210 nan 0.000 0.571 133 P HA 0.206 nan 4.420 nan 0.000 0.268 133 P C 0.045 177.339 177.300 -0.010 0.000 1.204 133 P CA 0.156 63.245 63.100 -0.018 0.000 0.768 133 P CB 0.778 32.454 31.700 -0.040 0.000 0.842 134 G N 0.807 109.616 108.800 0.016 0.000 2.364 134 G HA2 0.362 4.321 3.960 -0.001 0.000 0.286 134 G HA3 0.362 4.321 3.960 -0.001 0.000 0.286 134 G C -0.902 174.021 174.900 0.039 0.000 1.241 134 G CA -0.396 44.719 45.100 0.025 0.000 0.887 134 G HN 0.523 nan 8.290 nan 0.000 0.484 135 S N -0.549 115.190 115.700 0.065 0.000 2.568 135 S HA 0.367 4.836 4.470 -0.001 0.000 0.282 135 S C -0.307 174.327 174.600 0.057 0.000 1.338 135 S CA 0.343 58.580 58.200 0.062 0.000 1.045 135 S CB 1.528 64.782 63.200 0.090 0.000 0.873 135 S HN 0.674 nan 8.310 nan 0.000 0.516 136 D N 1.365 121.784 120.400 0.032 0.000 2.494 136 D HA 0.503 5.143 4.640 -0.001 0.000 0.217 136 D C 0.871 177.177 176.300 0.009 0.000 1.153 136 D CA 1.195 55.205 54.000 0.017 0.000 0.954 136 D CB -0.498 40.308 40.800 0.009 0.000 1.034 136 D HN 1.050 nan 8.370 nan 0.000 0.518 137 G N 2.062 110.860 108.800 -0.004 0.000 2.698 137 G HA2 0.155 4.114 3.960 -0.001 0.000 0.225 137 G HA3 0.155 4.114 3.960 -0.001 0.000 0.225 137 G C 0.057 174.968 174.900 0.019 0.000 1.345 137 G CA -0.475 44.613 45.100 -0.019 0.000 0.871 137 G HN 0.858 nan 8.290 nan 0.000 0.540 138 A N -0.738 122.095 122.820 0.023 0.000 2.366 138 A HA 0.657 4.976 4.320 -0.001 0.000 0.249 138 A C 0.838 178.465 177.584 0.072 0.000 1.084 138 A CA 0.120 52.199 52.037 0.070 0.000 0.794 138 A CB 0.230 19.263 19.000 0.055 0.000 1.034 138 A HN 1.325 nan 8.150 nan 0.000 0.491 139 L N 1.101 122.383 121.223 0.097 0.000 2.397 139 L HA 0.266 4.605 4.340 -0.001 0.000 0.271 139 L C 1.629 178.534 176.870 0.058 0.000 1.148 139 L CA 0.026 54.910 54.840 0.072 0.000 0.825 139 L CB 1.140 43.261 42.059 0.104 0.000 1.117 139 L HN 0.901 nan 8.230 nan 0.000 0.456 140 A N 2.713 125.546 122.820 0.021 0.000 2.014 140 A HA 0.377 4.696 4.320 -0.001 0.000 0.218 140 A C 0.946 178.538 177.584 0.012 0.000 1.163 140 A CA 1.215 53.264 52.037 0.021 0.000 0.652 140 A CB -0.273 18.732 19.000 0.007 0.000 0.808 140 A HN 0.912 nan 8.150 nan 0.000 0.449 141 G N -3.998 104.764 108.800 -0.063 0.000 2.324 141 G HA2 0.473 4.432 3.960 -0.001 0.000 0.293 141 G HA3 0.473 4.432 3.960 -0.001 0.000 0.293 141 G C 0.536 175.079 174.900 -0.596 0.000 1.297 141 G CA -0.128 44.838 45.100 -0.223 0.000 0.853 141 G HN 0.857 nan 8.290 nan 0.000 0.535 142 A N -0.873 121.352 122.820 -0.991 0.000 2.076 142 A HA 0.100 4.419 4.320 -0.001 0.000 0.220 142 A C 1.914 179.248 177.584 -0.416 0.000 1.160 142 A CA 2.640 54.032 52.037 -1.075 0.000 0.653 142 A CB -0.276 18.253 19.000 -0.784 0.000 0.801 142 A HN 0.646 nan 8.150 nan 0.000 0.455 143 E N -0.548 119.511 120.200 -0.235 0.000 2.190 143 E HA 0.209 4.558 4.350 -0.001 0.000 0.191 143 E C 2.098 178.641 176.600 -0.095 0.000 0.978 143 E CA 0.916 57.249 56.400 -0.111 0.000 0.839 143 E CB -0.302 29.368 29.700 -0.050 0.000 0.787 143 E HN 0.471 nan 8.360 nan 0.000 0.473 144 A N 0.746 123.501 122.820 -0.109 0.000 1.933 144 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 144 A C 2.345 179.879 177.584 -0.083 0.000 1.175 144 A CA 1.819 53.812 52.037 -0.075 0.000 0.628 144 A CB -0.797 18.170 19.000 -0.056 0.000 0.814 144 A HN 0.315 nan 8.150 nan 0.000 0.444 145 A N -0.125 122.612 122.820 -0.139 0.000 1.902 145 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 145 A C 2.129 179.667 177.584 -0.076 0.000 1.181 145 A CA 1.994 53.965 52.037 -0.111 0.000 0.623 145 A CB -0.447 18.460 19.000 -0.155 0.000 0.818 145 A HN 0.574 nan 8.150 nan 0.000 0.443 146 K N -0.066 120.295 120.400 -0.065 0.000 2.002 146 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 146 K C 2.202 178.804 176.600 0.003 0.000 1.048 146 K CA 1.808 58.094 56.287 -0.001 0.000 0.930 146 K CB -0.244 32.257 32.500 0.001 0.000 0.714 146 K HN 0.405 nan 8.250 nan 0.000 0.438 147 K N 0.507 120.898 120.400 -0.016 0.000 2.001 147 K HA -0.214 4.106 4.320 -0.001 0.000 0.214 147 K C 2.234 178.820 176.600 -0.025 0.000 1.050 147 K CA 1.749 58.029 56.287 -0.012 0.000 0.934 147 K CB -0.283 32.207 32.500 -0.016 0.000 0.718 147 K HN 0.154 nan 8.250 nan 0.000 0.443 148 L N 0.969 122.166 121.223 -0.043 0.000 2.042 148 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 148 L C 2.225 179.033 176.870 -0.103 0.000 1.076 148 L CA 2.156 56.962 54.840 -0.057 0.000 0.749 148 L CB -0.775 41.253 42.059 -0.052 0.000 0.893 148 L HN 0.273 nan 8.230 nan 0.000 0.432 149 A N -1.042 121.684 122.820 -0.157 0.000 1.972 149 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 149 A C 2.320 179.722 177.584 -0.303 0.000 1.169 149 A CA 1.869 53.686 52.037 -0.367 0.000 0.635 149 A CB -0.533 18.142 19.000 -0.542 0.000 0.810 149 A HN 0.393 nan 8.150 nan 0.000 0.446 150 K N 0.303 120.664 120.400 -0.065 0.000 2.103 150 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 150 K C 1.826 178.430 176.600 0.006 0.000 1.052 150 K CA 1.768 58.083 56.287 0.046 0.000 0.945 150 K CB -0.259 32.287 32.500 0.077 0.000 0.722 150 K HN 0.676 nan 8.250 nan 0.000 0.443 151 E N -0.178 120.008 120.200 -0.023 0.000 2.047 151 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 151 E C 2.057 178.637 176.600 -0.032 0.000 0.987 151 E CA 1.353 57.742 56.400 -0.019 0.000 0.799 151 E CB -0.157 29.531 29.700 -0.021 0.000 0.752 151 E HN 0.251 nan 8.360 nan 0.000 0.449 152 I N 0.391 120.921 120.570 -0.068 0.000 2.252 152 I HA -0.072 4.098 4.170 -0.001 0.000 0.245 152 I C 1.013 177.092 176.117 -0.064 0.000 1.102 152 I CA 0.872 62.128 61.300 -0.074 0.000 1.385 152 I CB -0.367 37.566 38.000 -0.112 0.000 1.064 152 I HN 0.186 nan 8.210 nan 0.000 0.414 153 G N 0.041 108.790 108.800 -0.085 0.000 3.055 153 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 153 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 153 G C -0.784 174.082 174.900 -0.057 0.000 1.087 153 G CA -0.937 44.155 45.100 -0.013 0.000 0.779 153 G HN 0.083 nan 8.290 nan 0.000 0.599 154 Y N 2.581 122.891 120.300 0.018 0.000 2.326 154 Y HA 0.503 5.052 4.550 -0.001 0.000 0.333 154 Y C -0.715 175.211 175.900 0.043 0.000 1.240 154 Y CA -0.794 57.321 58.100 0.026 0.000 1.365 154 Y CB 0.871 39.340 38.460 0.015 0.000 1.289 154 Y HN 0.546 nan 8.280 nan 0.000 0.548 155 P HA 0.279 nan 4.420 nan 0.000 0.281 155 P C -1.119 176.247 177.300 0.110 0.000 1.249 155 P CA -0.351 62.890 63.100 0.235 0.000 0.810 155 P CB 1.673 33.518 31.700 0.241 0.000 1.008 156 V N -0.116 119.806 119.914 0.014 0.000 3.046 156 V HA 0.679 4.799 4.120 -0.001 0.000 0.316 156 V C -0.457 175.598 176.094 -0.065 0.000 1.104 156 V CA -1.164 61.101 62.300 -0.058 0.000 1.006 156 V CB 2.133 33.828 31.823 -0.213 0.000 1.058 156 V HN 0.572 nan 8.190 nan 0.000 0.440 157 I N 2.176 122.708 120.570 -0.063 0.000 2.466 157 I HA 0.541 4.710 4.170 -0.001 0.000 0.289 157 I C -1.104 174.914 176.117 -0.165 0.000 1.026 157 I CA -0.977 60.251 61.300 -0.120 0.000 1.078 157 I CB 1.621 39.593 38.000 -0.047 0.000 1.249 157 I HN 0.712 nan 8.210 nan 0.000 0.429 158 L N 7.909 129.028 121.223 -0.174 0.000 2.326 158 L HA 0.460 4.800 4.340 -0.001 0.000 0.278 158 L C -0.441 176.254 176.870 -0.291 0.000 1.092 158 L CA -0.300 54.412 54.840 -0.214 0.000 0.810 158 L CB 0.906 42.877 42.059 -0.146 0.000 1.153 158 L HN 0.524 nan 8.230 nan 0.000 0.439 159 K N 2.405 122.539 120.400 -0.444 0.000 2.464 159 K HA 0.658 4.977 4.320 -0.001 0.000 0.253 159 K C -0.982 175.430 176.600 -0.314 0.000 0.933 159 K CA -0.797 55.209 56.287 -0.468 0.000 0.801 159 K CB 2.284 34.319 32.500 -0.775 0.000 1.271 159 K HN 0.591 nan 8.250 nan 0.000 0.430 160 A N 1.464 124.210 122.820 -0.123 0.000 2.409 160 A HA 0.430 4.750 4.320 -0.001 0.000 0.267 160 A C 1.151 178.798 177.584 0.105 0.000 1.127 160 A CA 0.161 52.191 52.037 -0.012 0.000 0.795 160 A CB 0.487 19.493 19.000 0.010 0.000 1.061 160 A HN 0.927 nan 8.150 nan 0.000 0.502 161 A N 2.689 125.611 122.820 0.170 0.000 1.933 161 A HA 0.142 4.462 4.320 -0.001 0.000 0.218 161 A C 1.952 179.512 177.584 -0.039 0.000 1.175 161 A CA 2.064 54.173 52.037 0.120 0.000 0.628 161 A CB -0.403 18.630 19.000 0.055 0.000 0.814 161 A HN 1.694 nan 8.150 nan 0.000 0.444 162 A N -0.506 122.244 122.820 -0.116 0.000 2.345 162 A HA 0.506 4.825 4.320 -0.001 0.000 0.225 162 A C 1.233 178.374 177.584 -0.738 0.000 1.243 162 A CA 0.503 52.375 52.037 -0.275 0.000 0.875 162 A CB -0.806 18.108 19.000 -0.143 0.000 0.929 162 A HN 0.685 nan 8.150 nan 0.000 0.502 163 G N -0.808 107.639 108.800 -0.588 0.000 2.594 163 G HA2 0.496 4.456 3.960 -0.001 0.000 0.243 163 G HA3 0.496 4.456 3.960 -0.001 0.000 0.243 163 G C 0.172 174.756 174.900 -0.526 0.000 1.229 163 G CA 0.331 44.987 45.100 -0.740 0.000 0.843 163 G HN 0.940 nan 8.290 nan 0.000 0.578 164 G N -2.195 106.415 108.800 -0.317 0.000 2.646 164 G HA2 0.579 4.538 3.960 -0.001 0.000 0.291 164 G HA3 0.579 4.538 3.960 -0.001 0.000 0.291 164 G C 0.500 175.457 174.900 0.095 0.000 1.445 164 G CA 0.273 45.327 45.100 -0.078 0.000 0.814 164 G HN 1.920 nan 8.290 nan 0.000 0.495 165 G N -1.113 107.721 108.800 0.056 0.000 2.296 165 G HA2 0.214 4.173 3.960 -0.001 0.000 0.282 165 G HA3 0.214 4.173 3.960 -0.001 0.000 0.282 165 G C 1.737 176.679 174.900 0.069 0.000 1.014 165 G CA 1.565 46.703 45.100 0.063 0.000 0.812 165 G HN 2.748 nan 8.290 nan 0.000 0.508 166 G N -1.785 107.043 108.800 0.047 0.000 2.162 166 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 166 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 166 G C 0.464 175.391 174.900 0.045 0.000 0.976 166 G CA 1.004 46.120 45.100 0.028 0.000 0.655 166 G HN 1.053 nan 8.290 nan 0.000 0.533 167 R N 0.097 120.660 120.500 0.104 0.000 2.404 167 R HA 0.581 4.920 4.340 -0.001 0.000 0.291 167 R C 0.917 177.307 176.300 0.149 0.000 1.025 167 R CA 0.271 56.447 56.100 0.128 0.000 0.991 167 R CB 1.188 31.590 30.300 0.169 0.000 1.053 167 R HN 1.433 nan 8.270 nan 0.000 0.479 171 V N 3.185 122.985 119.914 -0.190 0.000 2.530 171 V HA 0.366 4.486 4.120 -0.001 0.000 0.282 171 V C 0.205 176.190 176.094 -0.183 0.000 1.048 171 V CA -0.437 61.663 62.300 -0.334 0.000 0.997 171 V CB 1.610 33.061 31.823 -0.620 0.000 0.987 171 V HN 0.407 nan 8.190 nan 0.000 0.477 172 V N 5.144 124.993 119.914 -0.108 0.000 2.444 172 V HA 0.420 4.539 4.120 -0.001 0.000 0.294 172 V C 0.601 176.786 176.094 0.151 0.000 1.022 172 V CA -0.505 61.817 62.300 0.036 0.000 0.850 172 V CB 1.593 33.486 31.823 0.117 0.000 0.992 172 V HN 0.886 nan 8.190 nan 0.000 0.426 173 E N 2.676 122.922 120.200 0.077 0.000 2.216 173 E HA 0.095 4.444 4.350 -0.001 0.000 0.192 173 E C 0.270 176.811 176.600 -0.098 0.000 0.973 173 E CA 0.513 56.952 56.400 0.065 0.000 0.851 173 E CB 0.576 30.282 29.700 0.009 0.000 0.804 173 E HN 0.690 nan 8.360 nan 0.000 0.477 174 N N 0.109 118.663 118.700 -0.243 0.000 2.240 174 N HA 0.025 4.764 4.740 -0.001 0.000 0.302 174 N C 0.298 175.465 175.510 -0.572 0.000 1.106 174 N CA -0.274 52.473 53.050 -0.505 0.000 0.778 174 N CB 2.023 40.366 38.487 -0.241 0.000 1.431 174 N HN -0.205 nan 8.380 nan 0.000 0.479 175 E N 0.959 120.723 120.200 -0.726 0.000 2.160 175 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 175 E C 0.464 177.013 176.600 -0.086 0.000 0.991 175 E CA 1.218 57.460 56.400 -0.264 0.000 0.810 175 E CB 0.210 29.828 29.700 -0.137 0.000 0.742 175 E HN 0.486 nan 8.360 nan 0.000 0.466 176 K N 0.146 120.479 120.400 -0.112 0.000 2.442 176 K HA -0.105 4.215 4.320 -0.001 0.000 0.198 176 K C 0.901 177.491 176.600 -0.016 0.000 1.042 176 K CA 0.898 57.156 56.287 -0.048 0.000 0.958 176 K CB 0.200 32.667 32.500 -0.054 0.000 0.766 176 K HN 0.096 nan 8.250 nan 0.000 0.474 177 D N 0.053 120.442 120.400 -0.017 0.000 2.389 177 D HA -0.016 4.623 4.640 -0.001 0.000 0.206 177 D C 1.529 177.863 176.300 0.057 0.000 1.055 177 D CA 0.102 54.112 54.000 0.017 0.000 0.856 177 D CB 0.297 41.098 40.800 0.002 0.000 0.957 177 D HN 0.013 nan 8.370 nan 0.000 0.509 178 L N 1.539 122.809 121.223 0.078 0.000 1.994 178 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 178 L C 2.119 179.056 176.870 0.111 0.000 1.071 178 L CA 1.881 56.789 54.840 0.114 0.000 0.745 178 L CB -0.356 41.793 42.059 0.151 0.000 0.892 178 L HN -0.088 nan 8.230 nan 0.000 0.431 179 E N -0.510 119.756 120.200 0.111 0.000 2.058 179 E HA -0.328 4.022 4.350 -0.001 0.000 0.194 179 E C 2.274 179.033 176.600 0.265 0.000 0.997 179 E CA 1.666 58.169 56.400 0.171 0.000 0.801 179 E CB -0.111 29.698 29.700 0.182 0.000 0.746 179 E HN 0.484 nan 8.360 nan 0.000 0.450 180 K N 0.097 120.613 120.400 0.193 0.000 2.032 180 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 180 K C 2.028 178.727 176.600 0.165 0.000 1.048 180 K CA 1.383 57.781 56.287 0.186 0.000 0.927 180 K CB -0.212 32.354 32.500 0.110 0.000 0.712 180 K HN 0.136 nan 8.250 nan 0.000 0.441 181 A N 0.333 123.220 122.820 0.112 0.000 1.902 181 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 181 A C 2.070 179.676 177.584 0.037 0.000 1.181 181 A CA 1.558 53.632 52.037 0.061 0.000 0.623 181 A CB -1.009 18.013 19.000 0.037 0.000 0.818 181 A HN 0.597 nan 8.150 nan 0.000 0.443 182 Y N -0.924 119.321 120.300 -0.091 0.000 2.053 182 Y HA -0.316 4.233 4.550 -0.001 0.000 0.277 182 Y C 2.174 177.911 175.900 -0.272 0.000 1.159 182 Y CA 2.316 60.264 58.100 -0.252 0.000 1.125 182 Y CB -0.566 37.644 38.460 -0.416 0.000 0.969 182 Y HN 0.457 nan 8.280 nan 0.000 0.492 183 W N -0.620 120.777 121.300 0.161 0.000 2.425 183 W HA -0.116 4.543 4.660 -0.001 0.000 0.277 183 W C 3.010 179.514 176.519 -0.026 0.000 1.231 183 W CA 1.170 58.552 57.345 0.062 0.000 1.248 183 W CB -0.590 28.950 29.460 0.132 0.000 1.117 183 W HN 0.135 nan 8.180 nan 0.000 0.568 184 S N 0.427 116.222 115.700 0.158 0.000 2.383 184 S HA -0.111 4.358 4.470 -0.001 0.000 0.227 184 S C 1.937 176.537 174.600 0.000 0.000 1.026 184 S CA 1.483 59.729 58.200 0.077 0.000 0.981 184 S CB -0.358 62.876 63.200 0.057 0.000 0.818 184 S HN 0.116 nan 8.310 nan 0.000 0.472 185 A N 0.994 123.765 122.820 -0.082 0.000 1.970 185 A HA 0.101 4.421 4.320 -0.001 0.000 0.216 185 A C 2.148 179.643 177.584 -0.149 0.000 1.170 185 A CA 1.071 53.035 52.037 -0.122 0.000 0.645 185 A CB -0.600 18.293 19.000 -0.178 0.000 0.816 185 A HN 0.588 nan 8.150 nan 0.000 0.447 186 E N 0.640 120.693 120.200 -0.245 0.000 2.028 186 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 186 E C 2.212 178.811 176.600 -0.001 0.000 0.988 186 E CA 1.475 57.753 56.400 -0.204 0.000 0.799 186 E CB -0.130 29.370 29.700 -0.335 0.000 0.755 186 E HN 0.538 nan 8.360 nan 0.000 0.447 187 S N 0.935 116.677 115.700 0.070 0.000 2.359 187 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 187 S C 1.921 176.532 174.600 0.019 0.000 1.035 187 S CA 1.609 59.853 58.200 0.072 0.000 1.018 187 S CB -0.367 62.881 63.200 0.079 0.000 0.876 187 S HN 0.388 nan 8.310 nan 0.000 0.448 188 E N 1.491 121.691 120.200 0.000 0.000 2.118 188 E HA -0.064 4.285 4.350 -0.001 0.000 0.195 188 E C 0.909 177.482 176.600 -0.045 0.000 0.992 188 E CA 0.784 57.165 56.400 -0.031 0.000 0.804 188 E CB -0.114 29.573 29.700 -0.022 0.000 0.741 188 E HN 0.516 nan 8.360 nan 0.000 0.458 192 A N 0.542 123.174 122.820 -0.314 0.000 1.968 192 A HA 0.513 4.833 4.320 -0.001 0.000 0.217 192 A C 1.342 178.456 177.584 -0.783 0.000 1.169 192 A CA 1.339 52.966 52.037 -0.682 0.000 0.638 192 A CB -0.648 17.684 19.000 -1.114 0.000 0.812 192 A HN 0.615 nan 8.150 nan 0.000 0.446 193 F N -2.705 117.245 119.950 0.000 0.000 2.915 193 F HA 0.411 4.937 4.527 -0.001 0.000 0.347 193 F C 1.547 177.352 175.800 0.008 0.000 1.104 193 F CA -0.015 57.987 58.000 0.003 0.000 1.126 193 F CB 0.163 39.165 39.000 0.003 0.000 1.145 193 F HN 0.281 nan 8.300 nan 0.000 0.541 194 G N 0.862 109.740 108.800 0.130 0.000 2.162 194 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 194 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 194 G C -0.400 174.562 174.900 0.104 0.000 0.976 194 G CA 0.503 45.659 45.100 0.093 0.000 0.655 194 G HN 0.384 nan 8.290 nan 0.000 0.533 195 D N -0.936 119.550 120.400 0.142 0.000 2.736 195 D HA 0.548 5.187 4.640 -0.001 0.000 0.243 195 D C 0.900 177.266 176.300 0.111 0.000 1.304 195 D CA 0.268 54.334 54.000 0.109 0.000 0.934 195 D CB 0.806 41.658 40.800 0.088 0.000 1.382 195 D HN 0.323 nan 8.370 nan 0.000 0.571 196 G N 2.329 111.175 108.800 0.076 0.000 3.393 196 G HA2 0.106 4.065 3.960 -0.001 0.000 0.255 196 G HA3 0.106 4.065 3.960 -0.001 0.000 0.255 196 G C 0.708 175.604 174.900 -0.006 0.000 1.097 196 G CA -0.074 45.050 45.100 0.041 0.000 0.780 196 G HN 0.469 nan 8.290 nan 0.000 0.540 202 K N 1.112 121.485 120.400 -0.046 0.000 2.511 202 K HA -0.008 4.311 4.320 -0.001 0.000 0.280 202 K C -1.378 175.236 176.600 0.023 0.000 1.008 202 K CA 0.181 56.445 56.287 -0.039 0.000 1.050 202 K CB 0.017 32.465 32.500 -0.087 0.000 0.889 202 K HN 0.521 nan 8.250 nan 0.000 0.484 203 Y N 6.154 126.412 120.300 -0.069 0.000 2.504 203 Y HA 0.268 4.817 4.550 -0.001 0.000 0.351 203 Y C -0.215 175.670 175.900 -0.025 0.000 0.988 203 Y CA -0.838 57.240 58.100 -0.038 0.000 1.239 203 Y CB 0.090 38.545 38.460 -0.008 0.000 1.128 203 Y HN 0.496 nan 8.280 nan 0.000 0.525 204 I N 6.793 127.147 120.570 -0.360 0.000 2.533 204 I HA 0.027 4.197 4.170 -0.001 0.000 0.284 204 I C 0.065 175.886 176.117 -0.493 0.000 1.109 204 I CA -0.269 60.837 61.300 -0.323 0.000 1.412 204 I CB 0.519 38.398 38.000 -0.202 0.000 1.396 204 I HN 0.422 nan 8.210 nan 0.000 0.543 205 Q N 6.044 125.683 119.800 -0.268 0.000 2.304 205 Q HA 0.164 4.503 4.340 -0.001 0.000 0.260 205 Q C -0.158 175.777 176.000 -0.109 0.000 0.965 205 Q CA -0.307 55.382 55.803 -0.192 0.000 0.898 205 Q CB 0.253 28.963 28.738 -0.047 0.000 1.196 205 Q HN 0.616 nan 8.270 nan 0.000 0.402 206 N N 1.180 119.838 118.700 -0.069 0.000 2.669 206 N HA -0.163 4.576 4.740 -0.001 0.000 0.266 206 N C -2.488 173.028 175.510 0.010 0.000 1.024 206 N CA -0.193 52.864 53.050 0.013 0.000 0.766 206 N CB -0.911 37.608 38.487 0.053 0.000 0.898 206 N HN 0.455 nan 8.380 nan 0.000 0.548 207 P HA 0.180 nan 4.420 nan 0.000 0.276 207 P C -0.364 176.978 177.300 0.069 0.000 1.244 207 P CA -0.201 62.918 63.100 0.032 0.000 0.801 207 P CB 0.909 32.626 31.700 0.027 0.000 1.006 208 R N 1.076 121.615 120.500 0.065 0.000 2.349 208 R HA 0.288 4.628 4.340 -0.001 0.000 0.299 208 R C 0.072 176.457 176.300 0.143 0.000 1.027 208 R CA -0.595 55.552 56.100 0.078 0.000 0.958 208 R CB -0.221 30.087 30.300 0.013 0.000 1.047 208 R HN 0.675 nan 8.270 nan 0.000 0.468 209 H N 2.314 121.438 119.070 0.092 0.000 2.594 209 H HA 0.439 4.994 4.556 -0.001 0.000 0.304 209 H C -0.558 174.837 175.328 0.111 0.000 1.068 209 H CA -0.218 55.895 56.048 0.108 0.000 1.308 209 H CB 0.304 30.131 29.762 0.109 0.000 1.409 209 H HN 0.428 nan 8.280 nan 0.000 0.460 210 I N 5.798 126.383 120.570 0.024 0.000 2.499 210 I HA 0.215 4.385 4.170 -0.001 0.000 0.288 210 I C -0.816 175.383 176.117 0.136 0.000 1.048 210 I CA -0.693 60.675 61.300 0.112 0.000 1.062 210 I CB 1.843 39.878 38.000 0.059 0.000 1.238 210 I HN 0.684 nan 8.210 nan 0.000 0.426 211 E N 6.319 126.634 120.200 0.191 0.000 2.256 211 E HA 0.681 5.030 4.350 -0.001 0.000 0.267 211 E C -1.694 175.051 176.600 0.240 0.000 0.892 211 E CA -0.807 55.729 56.400 0.226 0.000 0.775 211 E CB 2.842 32.658 29.700 0.193 0.000 1.207 211 E HN 0.237 nan 8.360 nan 0.000 0.420 212 V N 2.133 122.238 119.914 0.319 0.000 2.384 212 V HA 0.160 4.279 4.120 -0.001 0.000 0.287 212 V C -0.275 175.969 176.094 0.250 0.000 1.020 212 V CA -0.774 61.695 62.300 0.282 0.000 0.850 212 V CB 1.206 33.231 31.823 0.337 0.000 0.987 212 V HN 0.738 nan 8.190 nan 0.000 0.436 213 Q N 4.291 124.200 119.800 0.182 0.000 2.295 213 Q HA 0.539 4.879 4.340 -0.001 0.000 0.259 213 Q C -0.656 175.448 176.000 0.174 0.000 0.976 213 Q CA -0.138 55.758 55.803 0.154 0.000 0.923 213 Q CB 1.489 30.307 28.738 0.134 0.000 1.185 213 Q HN 0.780 nan 8.270 nan 0.000 0.410 214 V N 1.982 122.000 119.914 0.173 0.000 2.960 214 V HA 0.785 4.904 4.120 -0.001 0.000 0.315 214 V C -0.557 175.644 176.094 0.178 0.000 1.087 214 V CA -0.970 61.447 62.300 0.195 0.000 0.982 214 V CB 1.857 33.842 31.823 0.270 0.000 1.039 214 V HN 0.751 nan 8.190 nan 0.000 0.437 215 I N 1.669 122.346 120.570 0.178 0.000 2.582 215 I HA 0.802 4.971 4.170 -0.001 0.000 0.292 215 I C 0.384 176.621 176.117 0.200 0.000 1.066 215 I CA -0.563 60.850 61.300 0.190 0.000 1.053 215 I CB 2.112 40.191 38.000 0.131 0.000 1.241 215 I HN 0.947 nan 8.210 nan 0.000 0.421 216 G N 2.770 111.706 108.800 0.227 0.000 2.453 216 G HA2 0.685 4.644 3.960 -0.001 0.000 0.323 216 G HA3 0.685 4.644 3.960 -0.001 0.000 0.323 216 G C -1.548 173.423 174.900 0.119 0.000 1.198 216 G CA -0.303 44.912 45.100 0.191 0.000 0.959 216 G HN 0.683 nan 8.290 nan 0.000 0.482 217 D N -1.806 118.666 120.400 0.120 0.000 2.689 217 D HA 0.390 5.029 4.640 -0.001 0.000 0.255 217 D C 1.328 177.632 176.300 0.007 0.000 1.113 217 D CA 0.037 54.093 54.000 0.095 0.000 1.115 217 D CB 0.836 41.761 40.800 0.209 0.000 1.334 217 D HN 0.365 nan 8.370 nan 0.000 0.621 218 S N -1.508 114.100 115.700 -0.153 0.000 2.603 218 S HA 0.042 4.511 4.470 -0.001 0.000 0.220 218 S C 0.750 175.075 174.600 -0.458 0.000 0.967 218 S CA -0.092 57.899 58.200 -0.349 0.000 0.920 218 S CB -0.773 62.131 63.200 -0.493 0.000 0.773 218 S HN 0.409 nan 8.310 nan 0.000 0.529 219 F N 1.456 121.419 119.950 0.022 0.000 2.695 219 F HA 0.479 5.006 4.527 -0.001 0.000 0.303 219 F C 1.936 177.753 175.800 0.030 0.000 1.091 219 F CA -0.128 57.886 58.000 0.022 0.000 1.300 219 F CB 0.025 39.039 39.000 0.024 0.000 1.071 219 F HN 0.354 nan 8.300 nan 0.000 0.578 220 G N 0.545 109.442 108.800 0.163 0.000 2.176 220 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.253 220 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.253 220 G C 0.027 175.012 174.900 0.142 0.000 0.979 220 G CA -0.235 44.942 45.100 0.130 0.000 0.641 220 G HN 0.427 nan 8.290 nan 0.000 0.530 221 N N -0.468 118.336 118.700 0.172 0.000 2.530 221 N HA 0.519 5.258 4.740 -0.001 0.000 0.273 221 N C -0.387 175.207 175.510 0.141 0.000 1.173 221 N CA 0.074 53.207 53.050 0.139 0.000 0.967 221 N CB 1.807 40.371 38.487 0.128 0.000 1.109 221 N HN 0.140 nan 8.380 nan 0.000 0.453 222 V N 2.954 122.945 119.914 0.128 0.000 2.623 222 V HA 0.444 4.563 4.120 -0.001 0.000 0.304 222 V C -0.108 176.057 176.094 0.117 0.000 1.054 222 V CA -0.798 61.590 62.300 0.147 0.000 0.882 222 V CB 1.219 33.149 31.823 0.180 0.000 1.002 222 V HN 0.543 nan 8.190 nan 0.000 0.424 223 I N 1.513 122.143 120.570 0.099 0.000 2.863 223 I HA 0.847 5.017 4.170 -0.001 0.000 0.311 223 I C -0.341 175.817 176.117 0.068 0.000 1.026 223 I CA -0.782 60.538 61.300 0.034 0.000 1.077 223 I CB 2.099 40.076 38.000 -0.039 0.000 1.262 223 I HN 0.872 nan 8.210 nan 0.000 0.461 224 H N 1.395 120.464 119.070 -0.001 0.000 2.533 224 H HA 0.679 5.234 4.556 -0.001 0.000 0.343 224 H C -0.928 174.354 175.328 -0.077 0.000 1.160 224 H CA -1.150 54.868 56.048 -0.050 0.000 1.218 224 H CB 1.798 31.461 29.762 -0.166 0.000 1.566 224 H HN 0.350 nan 8.280 nan 0.000 0.522 225 V N 2.544 122.488 119.914 0.049 0.000 2.843 225 V HA 0.485 4.604 4.120 -0.001 0.000 0.366 225 V C 1.072 177.215 176.094 0.082 0.000 1.283 225 V CA 0.114 62.424 62.300 0.016 0.000 1.303 225 V CB -0.699 31.146 31.823 0.037 0.000 1.418 225 V HN 1.369 nan 8.190 nan 0.000 0.598 226 G N 1.607 110.493 108.800 0.144 0.000 2.760 226 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.246 226 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.246 226 G C -0.506 174.446 174.900 0.086 0.000 1.359 226 G CA -0.063 45.064 45.100 0.044 0.000 0.861 226 G HN 0.699 nan 8.290 nan 0.000 0.541 227 E N 0.177 120.493 120.200 0.194 0.000 2.244 227 E HA 0.727 5.076 4.350 -0.001 0.000 0.266 227 E C -0.294 176.377 176.600 0.117 0.000 0.914 227 E CA -0.922 55.581 56.400 0.172 0.000 0.794 227 E CB 1.580 31.381 29.700 0.168 0.000 1.210 227 E HN 0.749 nan 8.360 nan 0.000 0.414 228 R N 1.259 121.832 120.500 0.121 0.000 2.637 228 R HA 0.344 4.683 4.340 -0.001 0.000 0.291 228 R C -0.684 175.698 176.300 0.136 0.000 0.963 228 R CA -0.867 55.298 56.100 0.109 0.000 0.901 228 R CB 1.457 31.826 30.300 0.115 0.000 1.160 228 R HN 0.544 nan 8.270 nan 0.000 0.457 229 D N 1.939 122.416 120.400 0.128 0.000 2.274 229 D HA 0.158 4.797 4.640 -0.001 0.000 0.239 229 D C -0.466 175.954 176.300 0.200 0.000 1.104 229 D CA -0.341 53.756 54.000 0.162 0.000 0.840 229 D CB 1.139 42.018 40.800 0.131 0.000 1.100 229 D HN 0.558 nan 8.370 nan 0.000 0.477 230 C N 3.318 122.762 119.300 0.240 0.000 2.624 230 C HA 0.323 4.783 4.460 -0.001 0.000 0.263 230 C C 0.952 176.027 174.990 0.142 0.000 1.587 230 C CA -0.671 58.438 59.018 0.153 0.000 1.718 230 C CB -1.428 26.327 27.740 0.024 0.000 3.050 230 C HN 0.413 nan 8.230 nan 0.000 0.517 234 R N 1.733 122.129 120.500 -0.172 0.000 2.310 234 R HA 0.451 4.790 4.340 -0.001 0.000 0.324 234 R C -0.501 175.647 176.300 -0.253 0.000 0.955 234 R CA -0.196 55.741 56.100 -0.273 0.000 0.830 234 R CB 0.562 30.539 30.300 -0.538 0.000 1.154 234 R HN 0.719 nan 8.270 nan 0.000 0.458 235 R N 3.256 123.595 120.500 -0.268 0.000 3.516 235 R HA -0.242 4.098 4.340 -0.001 0.000 0.271 235 R C -0.530 175.672 176.300 -0.163 0.000 1.098 235 R CA 1.308 57.256 56.100 -0.254 0.000 0.732 235 R CB -2.121 28.093 30.300 -0.143 0.000 1.152 235 R HN 1.108 nan 8.270 nan 0.000 0.455 236 H N -3.552 115.501 119.070 -0.030 0.000 3.415 236 H HA -0.166 4.389 4.556 -0.001 0.000 0.213 236 H C -0.231 175.066 175.328 -0.051 0.000 1.091 236 H CA 1.383 57.419 56.048 -0.019 0.000 1.182 236 H CB -0.569 29.196 29.762 0.004 0.000 1.160 236 H HN 0.319 nan 8.280 nan 0.000 0.319 237 Q N 1.507 121.298 119.800 -0.016 0.000 2.257 237 Q HA 0.352 4.691 4.340 -0.001 0.000 0.255 237 Q C 0.131 176.092 176.000 -0.065 0.000 0.920 237 Q CA -0.465 55.311 55.803 -0.045 0.000 0.927 237 Q CB 1.579 30.273 28.738 -0.074 0.000 1.229 237 Q HN 0.301 nan 8.270 nan 0.000 0.433 238 K N 2.425 122.792 120.400 -0.055 0.000 2.368 238 K HA 0.177 4.496 4.320 -0.001 0.000 0.282 238 K C 0.819 177.421 176.600 0.003 0.000 1.035 238 K CA 0.087 56.352 56.287 -0.037 0.000 0.973 238 K CB 0.788 33.256 32.500 -0.053 0.000 0.957 238 K HN 0.459 nan 8.250 nan 0.000 0.474 239 L N 2.797 124.051 121.223 0.052 0.000 2.547 239 L HA 0.316 4.655 4.340 -0.001 0.000 0.218 239 L C 0.309 177.329 176.870 0.249 0.000 1.048 239 L CA 0.245 55.174 54.840 0.149 0.000 0.859 239 L CB 0.403 42.539 42.059 0.128 0.000 1.128 239 L HN 0.541 nan 8.230 nan 0.000 0.483 240 I N -0.167 120.515 120.570 0.186 0.000 2.607 240 I HA 0.266 4.436 4.170 -0.001 0.000 0.290 240 I C -1.300 174.907 176.117 0.150 0.000 1.129 240 I CA -0.471 60.927 61.300 0.163 0.000 1.042 240 I CB 2.607 40.701 38.000 0.157 0.000 1.242 240 I HN -0.057 nan 8.210 nan 0.000 0.421 241 E N 4.580 124.856 120.200 0.126 0.000 2.343 241 E HA 0.658 5.008 4.350 -0.001 0.000 0.270 241 E C -1.488 175.191 176.600 0.132 0.000 0.895 241 E CA -0.877 55.601 56.400 0.130 0.000 0.767 241 E CB 2.504 32.255 29.700 0.085 0.000 1.248 241 E HN 0.395 nan 8.360 nan 0.000 0.440 242 E N 0.452 120.727 120.200 0.125 0.000 2.356 242 E HA 0.637 4.986 4.350 -0.001 0.000 0.275 242 E C -1.364 175.215 176.600 -0.036 0.000 0.904 242 E CA -0.887 55.553 56.400 0.066 0.000 0.757 242 E CB 2.454 32.271 29.700 0.196 0.000 1.232 242 E HN 0.236 nan 8.360 nan 0.000 0.442 243 S N 1.841 117.414 115.700 -0.212 0.000 2.548 243 S HA 0.565 5.034 4.470 -0.001 0.000 0.276 243 S C -2.714 171.626 174.600 -0.434 0.000 1.129 243 S CA -1.590 56.500 58.200 -0.182 0.000 0.931 243 S CB 1.420 64.594 63.200 -0.043 0.000 1.068 243 S HN 0.256 nan 8.310 nan 0.000 0.480 244 P HA 0.329 nan 4.420 nan 0.000 0.279 244 P C -1.273 176.033 177.300 0.010 0.000 1.282 244 P CA -0.548 62.534 63.100 -0.030 0.000 0.788 244 P CB 0.418 32.143 31.700 0.042 0.000 1.139 245 A N 1.199 124.041 122.820 0.036 0.000 2.506 245 A HA 0.287 4.607 4.320 -0.001 0.000 0.320 245 A C 1.461 179.058 177.584 0.022 0.000 1.424 245 A CA -0.644 51.418 52.037 0.041 0.000 1.044 245 A CB -1.304 17.711 19.000 0.024 0.000 1.140 245 A HN 0.592 nan 8.150 nan 0.000 0.538 246 I N 1.360 121.959 120.570 0.047 0.000 2.700 246 I HA -0.166 4.003 4.170 -0.001 0.000 0.261 246 I C 1.699 177.793 176.117 -0.038 0.000 1.219 246 I CA 1.119 62.424 61.300 0.009 0.000 1.463 246 I CB -0.275 37.722 38.000 -0.005 0.000 1.092 246 I HN 0.541 nan 8.210 nan 0.000 0.452 247 L N 1.402 122.591 121.223 -0.055 0.000 2.129 247 L HA 0.003 4.342 4.340 -0.001 0.000 0.212 247 L C 0.930 177.765 176.870 -0.058 0.000 1.087 247 L CA 1.626 56.423 54.840 -0.071 0.000 0.757 247 L CB -0.325 41.683 42.059 -0.085 0.000 0.896 247 L HN 0.253 nan 8.230 nan 0.000 0.434 248 L N 1.772 122.959 121.223 -0.059 0.000 2.331 248 L HA 0.191 4.530 4.340 -0.001 0.000 0.278 248 L C 0.076 176.905 176.870 -0.068 0.000 1.106 248 L CA -0.610 54.185 54.840 -0.074 0.000 0.824 248 L CB 0.499 42.490 42.059 -0.113 0.000 1.142 248 L HN 0.313 nan 8.230 nan 0.000 0.443 249 D N 2.209 122.570 120.400 -0.064 0.000 2.358 249 D HA -0.046 4.593 4.640 -0.001 0.000 0.244 249 D C 0.586 176.841 176.300 -0.074 0.000 1.163 249 D CA -0.511 53.455 54.000 -0.057 0.000 0.945 249 D CB 1.442 42.214 40.800 -0.046 0.000 1.152 249 D HN 0.653 nan 8.370 nan 0.000 0.451 250 E N 0.180 120.344 120.200 -0.059 0.000 2.085 250 E HA -0.287 4.062 4.350 -0.001 0.000 0.194 250 E C 1.695 178.243 176.600 -0.086 0.000 0.994 250 E CA 1.385 57.746 56.400 -0.064 0.000 0.801 250 E CB 0.114 29.793 29.700 -0.036 0.000 0.743 250 E HN 0.334 nan 8.360 nan 0.000 0.453 251 K N -0.028 120.331 120.400 -0.069 0.000 2.025 251 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 251 K C 2.024 178.572 176.600 -0.086 0.000 1.049 251 K CA 2.104 58.352 56.287 -0.065 0.000 0.933 251 K CB -0.573 31.902 32.500 -0.043 0.000 0.714 251 K HN 0.058 nan 8.250 nan 0.000 0.438 252 T N 0.482 114.986 114.554 -0.084 0.000 2.788 252 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 252 T C 1.808 176.365 174.700 -0.238 0.000 1.044 252 T CA 1.460 63.509 62.100 -0.086 0.000 1.139 252 T CB -0.223 68.617 68.868 -0.047 0.000 0.867 252 T HN 0.308 nan 8.240 nan 0.000 0.454 253 R N 0.701 121.032 120.500 -0.281 0.000 2.073 253 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 253 R C 2.362 178.254 176.300 -0.681 0.000 1.134 253 R CA 1.778 57.583 56.100 -0.493 0.000 0.952 253 R CB -0.576 29.499 30.300 -0.376 0.000 0.850 253 R HN 0.275 nan 8.270 nan 0.000 0.433 254 T N 0.661 114.982 114.554 -0.387 0.000 2.720 254 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 254 T C 1.801 176.357 174.700 -0.240 0.000 1.037 254 T CA 1.671 63.612 62.100 -0.265 0.000 1.144 254 T CB -0.206 68.594 68.868 -0.113 0.000 0.864 254 T HN 0.370 nan 8.240 nan 0.000 0.444 255 R N 0.248 120.625 120.500 -0.204 0.000 2.091 255 R HA -0.033 4.306 4.340 -0.001 0.000 0.238 255 R C 2.372 178.488 176.300 -0.306 0.000 1.136 255 R CA 1.102 57.128 56.100 -0.124 0.000 0.959 255 R CB -0.559 29.779 30.300 0.064 0.000 0.856 255 R HN 0.230 nan 8.270 nan 0.000 0.437 256 L N -0.026 120.803 121.223 -0.657 0.000 2.056 256 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 256 L C 1.869 178.407 176.870 -0.552 0.000 1.078 256 L CA 1.833 56.050 54.840 -1.039 0.000 0.749 256 L CB -0.371 40.974 42.059 -1.190 0.000 0.901 256 L HN 0.228 nan 8.230 nan 0.000 0.433 257 H N -0.826 117.973 119.070 -0.452 0.000 2.293 257 H HA -0.153 4.403 4.556 -0.001 0.000 0.300 257 H C 2.054 177.241 175.328 -0.235 0.000 1.082 257 H CA 1.410 57.210 56.048 -0.414 0.000 1.308 257 H CB 0.102 29.442 29.762 -0.704 0.000 1.375 257 H HN 0.444 nan 8.280 nan 0.000 0.495 258 E N 0.106 120.271 120.200 -0.058 0.000 2.085 258 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 258 E C 2.201 178.771 176.600 -0.050 0.000 0.994 258 E CA 1.638 58.022 56.400 -0.026 0.000 0.801 258 E CB -0.064 29.622 29.700 -0.023 0.000 0.743 258 E HN 0.397 nan 8.360 nan 0.000 0.453 259 T N 0.608 115.101 114.554 -0.101 0.000 2.759 259 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 259 T C 1.899 176.523 174.700 -0.126 0.000 1.042 259 T CA 1.266 63.322 62.100 -0.074 0.000 1.140 259 T CB -0.138 68.699 68.868 -0.052 0.000 0.864 259 T HN 0.266 nan 8.240 nan 0.000 0.455 260 A N 0.635 123.373 122.820 -0.137 0.000 1.930 260 A HA 0.154 4.474 4.320 -0.001 0.000 0.215 260 A C 2.234 179.700 177.584 -0.197 0.000 1.176 260 A CA 0.684 52.570 52.037 -0.253 0.000 0.632 260 A CB -0.551 18.496 19.000 0.078 0.000 0.819 260 A HN 0.481 nan 8.150 nan 0.000 0.445 261 I N -0.134 120.429 120.570 -0.013 0.000 2.226 261 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 261 I C 2.513 178.643 176.117 0.022 0.000 1.100 261 I CA 1.846 63.186 61.300 0.066 0.000 1.374 261 I CB -0.128 37.932 38.000 0.100 0.000 1.057 261 I HN 0.399 nan 8.210 nan 0.000 0.413 262 K N 1.458 121.839 120.400 -0.032 0.000 2.026 262 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 262 K C 2.232 178.796 176.600 -0.060 0.000 1.048 262 K CA 1.590 57.859 56.287 -0.030 0.000 0.929 262 K CB -0.198 32.281 32.500 -0.034 0.000 0.713 262 K HN 0.254 nan 8.250 nan 0.000 0.439 263 A N 1.216 123.923 122.820 -0.188 0.000 1.917 263 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 263 A C 2.385 179.984 177.584 0.025 0.000 1.182 263 A CA 2.188 54.087 52.037 -0.230 0.000 0.633 263 A CB -1.006 17.580 19.000 -0.689 0.000 0.819 263 A HN 0.554 nan 8.150 nan 0.000 0.448 264 A N -0.382 122.514 122.820 0.127 0.000 1.858 264 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 264 A C 2.125 179.849 177.584 0.235 0.000 1.190 264 A CA 1.899 54.139 52.037 0.338 0.000 0.617 264 A CB -0.491 18.744 19.000 0.391 0.000 0.827 264 A HN 0.544 nan 8.150 nan 0.000 0.443 265 K N -0.344 120.148 120.400 0.152 0.000 2.103 265 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 265 K C 2.233 178.890 176.600 0.096 0.000 1.048 265 K CA 1.084 57.443 56.287 0.120 0.000 0.930 265 K CB -0.343 32.210 32.500 0.088 0.000 0.716 265 K HN 0.453 nan 8.250 nan 0.000 0.444 266 A N 1.714 124.577 122.820 0.072 0.000 1.978 266 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 266 A C 1.993 179.617 177.584 0.067 0.000 1.170 266 A CA 1.558 53.624 52.037 0.049 0.000 0.636 266 A CB -0.691 18.317 19.000 0.014 0.000 0.810 266 A HN 0.525 nan 8.150 nan 0.000 0.448 267 I N -5.079 115.558 120.570 0.112 0.000 3.976 267 I HA 0.500 4.670 4.170 -0.001 0.000 0.337 267 I C 0.967 177.169 176.117 0.142 0.000 1.359 267 I CA 0.421 61.796 61.300 0.124 0.000 1.098 267 I CB -0.164 37.930 38.000 0.157 0.000 1.027 267 I HN 0.333 nan 8.210 nan 0.000 0.394 268 G N 1.894 110.778 108.800 0.139 0.000 2.272 268 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.280 268 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.280 268 G C -0.276 174.701 174.900 0.129 0.000 1.067 268 G CA 0.104 45.269 45.100 0.109 0.000 0.902 268 G HN 0.634 nan 8.290 nan 0.000 0.500 269 Y N 0.944 121.293 120.300 0.082 0.000 2.359 269 Y HA 0.514 5.063 4.550 -0.001 0.000 0.334 269 Y C 0.591 176.535 175.900 0.073 0.000 1.058 269 Y CA -0.230 57.919 58.100 0.082 0.000 1.244 269 Y CB 0.774 39.303 38.460 0.116 0.000 1.187 269 Y HN 0.384 nan 8.280 nan 0.000 0.510 270 E N 3.927 123.842 120.200 -0.474 0.000 2.199 270 E HA 0.620 4.970 4.350 -0.001 0.000 0.269 270 E C -0.125 176.239 176.600 -0.393 0.000 0.899 270 E CA -0.248 55.989 56.400 -0.271 0.000 0.772 270 E CB 1.704 31.303 29.700 -0.168 0.000 1.155 270 E HN 0.975 nan 8.360 nan 0.000 0.408 271 G N 1.387 110.130 108.800 -0.095 0.000 2.526 271 G HA2 0.092 4.051 3.960 -0.001 0.000 0.250 271 G HA3 0.092 4.051 3.960 -0.001 0.000 0.250 271 G C -0.913 174.106 174.900 0.199 0.000 1.289 271 G CA -0.569 44.531 45.100 -0.001 0.000 0.947 271 G HN 0.705 nan 8.290 nan 0.000 0.517 272 A N -0.441 122.500 122.820 0.201 0.000 2.309 272 A HA 0.994 5.313 4.320 -0.001 0.000 0.298 272 A C 0.801 178.562 177.584 0.295 0.000 1.165 272 A CA 1.072 53.244 52.037 0.225 0.000 0.821 272 A CB 1.092 20.175 19.000 0.140 0.000 1.102 272 A HN 2.565 nan 8.150 nan 0.000 0.500 273 G N -0.284 108.613 108.800 0.161 0.000 2.649 273 G HA2 0.608 4.567 3.960 -0.001 0.000 0.290 273 G HA3 0.608 4.567 3.960 -0.001 0.000 0.290 273 G C -1.156 173.642 174.900 -0.170 0.000 1.426 273 G CA -0.355 44.693 45.100 -0.086 0.000 0.794 273 G HN 0.781 nan 8.290 nan 0.000 0.483 274 T N 0.378 114.758 114.554 -0.290 0.000 2.921 274 T HA 0.556 4.906 4.350 -0.001 0.000 0.297 274 T C -1.436 173.061 174.700 -0.338 0.000 1.013 274 T CA -0.167 61.833 62.100 -0.167 0.000 0.990 274 T CB 1.116 69.962 68.868 -0.037 0.000 1.023 274 T HN 0.294 nan 8.240 nan 0.000 0.447 275 F N 2.198 122.142 119.950 -0.011 0.000 2.404 275 F HA 0.397 4.923 4.527 -0.001 0.000 0.354 275 F C 0.970 176.615 175.800 -0.258 0.000 1.122 275 F CA -0.858 57.069 58.000 -0.121 0.000 1.080 275 F CB 1.146 40.141 39.000 -0.009 0.000 1.131 275 F HN 0.431 nan 8.300 nan 0.000 0.471 276 E N 3.519 123.522 120.200 -0.328 0.000 2.216 276 E HA 0.480 4.829 4.350 -0.001 0.000 0.279 276 E C -1.279 174.911 176.600 -0.683 0.000 0.997 276 E CA -0.504 55.670 56.400 -0.377 0.000 0.817 276 E CB 1.489 30.997 29.700 -0.320 0.000 1.096 276 E HN 0.346 nan 8.360 nan 0.000 0.393 277 F N 1.292 121.112 119.950 -0.216 0.000 2.577 277 F HA 0.416 4.942 4.527 -0.001 0.000 0.318 277 F C -0.211 175.508 175.800 -0.135 0.000 1.065 277 F CA -0.942 57.003 58.000 -0.091 0.000 0.929 277 F CB 1.167 40.164 39.000 -0.006 0.000 1.237 277 F HN 0.142 nan 8.300 nan 0.000 0.468 278 L N 2.795 124.141 121.223 0.205 0.000 2.322 278 L HA 0.716 5.056 4.340 -0.001 0.000 0.279 278 L C -0.944 176.103 176.870 0.296 0.000 1.036 278 L CA -1.043 53.908 54.840 0.185 0.000 0.807 278 L CB 1.721 43.872 42.059 0.152 0.000 1.226 278 L HN 0.281 nan 8.230 nan 0.000 0.433 279 V N 1.396 121.429 119.914 0.199 0.000 2.487 279 V HA 0.255 4.375 4.120 -0.001 0.000 0.298 279 V C -0.481 175.696 176.094 0.138 0.000 1.028 279 V CA -0.833 61.570 62.300 0.172 0.000 0.860 279 V CB 1.789 33.671 31.823 0.098 0.000 0.991 279 V HN 0.828 nan 8.190 nan 0.000 0.427 280 D N 3.608 124.104 120.400 0.159 0.000 2.506 280 D HA 0.278 4.918 4.640 -0.001 0.000 0.272 280 D C 0.761 177.095 176.300 0.056 0.000 1.214 280 D CA -0.776 53.290 54.000 0.109 0.000 1.067 280 D CB 0.947 41.837 40.800 0.150 0.000 1.117 280 D HN 0.260 nan 8.370 nan 0.000 0.578 281 K N -0.915 119.507 120.400 0.037 0.000 2.280 281 K HA -0.037 4.283 4.320 -0.001 0.000 0.202 281 K C 1.256 177.863 176.600 0.011 0.000 1.047 281 K CA 0.711 57.008 56.287 0.017 0.000 0.942 281 K CB -0.199 32.310 32.500 0.014 0.000 0.739 281 K HN 0.257 nan 8.250 nan 0.000 0.457 282 N N 0.390 119.102 118.700 0.019 0.000 2.512 282 N HA -0.042 4.698 4.740 -0.001 0.000 0.183 282 N C 0.131 175.634 175.510 -0.012 0.000 1.073 282 N CA 0.555 53.607 53.050 0.003 0.000 0.911 282 N CB 0.118 38.609 38.487 0.007 0.000 0.964 282 N HN 0.001 nan 8.380 nan 0.000 0.447 283 L N -0.254 120.969 121.223 -0.001 0.000 4.884 283 L HA -0.242 4.097 4.340 -0.001 0.000 0.430 283 L C -0.765 176.093 176.870 -0.020 0.000 1.087 283 L CA 0.635 55.475 54.840 -0.000 0.000 1.033 283 L CB -1.375 40.678 42.059 -0.010 0.000 2.030 283 L HN 0.114 nan 8.230 nan 0.000 0.762 284 D N 0.497 120.849 120.400 -0.080 0.000 2.455 284 D HA 0.409 5.048 4.640 -0.001 0.000 0.241 284 D C 0.258 176.379 176.300 -0.299 0.000 1.138 284 D CA 0.443 54.272 54.000 -0.286 0.000 0.877 284 D CB 0.318 40.963 40.800 -0.258 0.000 1.187 284 D HN 0.223 nan 8.370 nan 0.000 0.451 285 F N 0.584 120.240 119.950 -0.490 0.000 2.522 285 F HA 0.650 5.176 4.527 -0.001 0.000 0.324 285 F C -1.209 174.261 175.800 -0.550 0.000 1.077 285 F CA -1.251 56.525 58.000 -0.373 0.000 0.944 285 F CB 0.867 39.702 39.000 -0.276 0.000 1.175 285 F HN 0.116 nan 8.300 nan 0.000 0.468 286 Y N 2.639 123.198 120.300 0.433 0.000 2.406 286 Y HA 0.373 4.923 4.550 -0.001 0.000 0.340 286 Y C -0.583 175.606 175.900 0.482 0.000 0.975 286 Y CA -1.486 56.844 58.100 0.383 0.000 1.056 286 Y CB 1.573 40.142 38.460 0.181 0.000 1.210 286 Y HN 0.802 nan 8.280 nan 0.000 0.448 287 F N 5.395 125.600 119.950 0.426 0.000 2.608 287 F HA 0.158 4.684 4.527 -0.001 0.000 0.380 287 F C 0.810 176.617 175.800 0.011 0.000 1.083 287 F CA 0.090 58.065 58.000 -0.042 0.000 1.266 287 F CB 0.602 39.583 39.000 -0.033 0.000 1.076 287 F HN 0.575 nan 8.300 nan 0.000 0.574 288 I N 1.061 121.152 120.570 -0.798 0.000 3.883 288 I HA 0.388 4.557 4.170 -0.001 0.000 0.305 288 I C -0.276 175.248 176.117 -0.989 0.000 1.247 288 I CA 0.099 61.050 61.300 -0.582 0.000 1.350 288 I CB 0.027 37.877 38.000 -0.250 0.000 1.194 288 I HN 0.671 nan 8.210 nan 0.000 0.441 292 T N 2.824 117.367 114.554 -0.018 0.000 3.855 292 T HA 0.323 4.672 4.350 -0.001 0.000 0.306 292 T C 0.324 175.127 174.700 0.171 0.000 1.575 292 T CA -0.110 62.062 62.100 0.121 0.000 1.214 292 T CB -0.447 68.532 68.868 0.186 0.000 1.262 292 T HN 0.647 nan 8.240 nan 0.000 0.883 293 R N -0.429 120.151 120.500 0.135 0.000 3.110 293 R HA 0.359 4.698 4.340 -0.001 0.000 0.287 293 R C -1.992 174.365 176.300 0.094 0.000 0.969 293 R CA -1.190 54.976 56.100 0.111 0.000 0.828 293 R CB 0.088 30.449 30.300 0.102 0.000 1.354 293 R HN 0.106 nan 8.270 nan 0.000 0.524 294 L N 1.138 122.414 121.223 0.088 0.000 2.439 294 L HA 0.323 4.662 4.340 -0.001 0.000 0.269 294 L C -0.414 176.573 176.870 0.194 0.000 1.179 294 L CA 0.675 55.585 54.840 0.117 0.000 0.828 294 L CB 0.939 43.048 42.059 0.084 0.000 1.106 294 L HN 0.575 nan 8.230 nan 0.000 0.467 295 Q N 2.002 121.878 119.800 0.126 0.000 2.297 295 Q HA 0.305 4.645 4.340 -0.001 0.000 0.269 295 Q C 0.940 176.869 176.000 -0.119 0.000 1.051 295 Q CA -0.939 54.835 55.803 -0.047 0.000 0.869 295 Q CB 1.921 30.641 28.738 -0.031 0.000 1.346 295 Q HN 0.555 nan 8.270 nan 0.000 0.457 296 V N 1.124 120.662 119.914 -0.627 0.000 2.317 296 V HA -0.275 3.844 4.120 -0.001 0.000 0.251 296 V C 1.737 177.824 176.094 -0.012 0.000 1.065 296 V CA 2.332 64.355 62.300 -0.462 0.000 1.049 296 V CB -0.555 31.018 31.823 -0.416 0.000 0.651 296 V HN 0.831 nan 8.190 nan 0.000 0.450 297 E N 0.905 121.100 120.200 -0.008 0.000 2.403 297 E HA -0.122 4.228 4.350 -0.001 0.000 0.188 297 E C 1.620 178.232 176.600 0.019 0.000 1.056 297 E CA 0.224 56.626 56.400 0.002 0.000 0.892 297 E CB -0.755 28.953 29.700 0.013 0.000 1.049 297 E HN 0.904 nan 8.360 nan 0.000 0.465 298 H N -0.337 118.765 119.070 0.053 0.000 2.489 298 H HA -0.048 4.508 4.556 -0.000 0.000 0.293 298 H C 1.278 176.653 175.328 0.078 0.000 1.066 298 H CA 1.106 57.201 56.048 0.079 0.000 1.305 298 H CB -0.883 28.946 29.762 0.112 0.000 1.386 298 H HN 0.178 nan 8.280 nan 0.000 0.551 299 C N 0.834 119.787 119.300 -0.578 0.000 2.425 299 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 299 C C 3.106 178.041 174.990 -0.092 0.000 1.280 299 C CA 0.623 59.429 59.018 -0.354 0.000 1.744 299 C CB -0.980 26.579 27.740 -0.302 0.000 1.989 299 C HN 0.434 nan 8.230 nan 0.000 0.491 300 V N 1.078 120.964 119.914 -0.046 0.000 2.282 300 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 300 V C 2.536 178.657 176.094 0.046 0.000 1.057 300 V CA 2.610 64.921 62.300 0.019 0.000 1.032 300 V CB -0.650 31.186 31.823 0.021 0.000 0.645 300 V HN 0.607 nan 8.190 nan 0.000 0.447 301 S N -1.366 114.364 115.700 0.051 0.000 2.383 301 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 301 S C 0.916 175.555 174.600 0.065 0.000 1.026 301 S CA 0.621 58.864 58.200 0.073 0.000 0.981 301 S CB -0.216 63.043 63.200 0.098 0.000 0.818 301 S HN 0.713 nan 8.310 nan 0.000 0.472 305 S N 0.711 116.433 115.700 0.037 0.000 2.505 305 S HA 0.494 4.963 4.470 -0.001 0.000 0.216 305 S C 1.909 176.490 174.600 -0.032 0.000 1.018 305 S CA 1.329 59.534 58.200 0.008 0.000 0.911 305 S CB 0.675 63.881 63.200 0.010 0.000 0.818 305 S HN 2.387 nan 8.310 nan 0.000 0.497 306 G N 1.516 110.278 108.800 -0.064 0.000 2.166 306 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.260 306 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.260 306 G C -0.005 174.864 174.900 -0.051 0.000 0.986 306 G CA 0.429 45.479 45.100 -0.083 0.000 0.683 306 G HN 0.512 nan 8.290 nan 0.000 0.527 307 I N 0.845 121.399 120.570 -0.026 0.000 2.440 307 I HA 0.308 4.478 4.170 -0.001 0.000 0.294 307 I C -0.140 175.981 176.117 0.007 0.000 0.995 307 I CA -1.115 60.178 61.300 -0.011 0.000 1.306 307 I CB 1.534 39.535 38.000 0.002 0.000 1.407 307 I HN 0.042 nan 8.210 nan 0.000 0.501 308 D N 6.371 126.772 120.400 0.001 0.000 2.411 308 D HA 0.236 4.875 4.640 -0.001 0.000 0.225 308 D C 1.138 177.456 176.300 0.031 0.000 1.156 308 D CA -0.189 53.821 54.000 0.017 0.000 0.874 308 D CB 0.728 41.520 40.800 -0.014 0.000 1.034 308 D HN 0.375 nan 8.370 nan 0.000 0.502 309 I N 3.720 124.337 120.570 0.077 0.000 2.315 309 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 309 I C 2.232 178.374 176.117 0.043 0.000 1.117 309 I CA 0.570 61.916 61.300 0.077 0.000 1.404 309 I CB 0.086 38.163 38.000 0.128 0.000 1.071 309 I HN 0.491 nan 8.210 nan 0.000 0.419 310 I N 0.472 121.047 120.570 0.008 0.000 2.315 310 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 310 I C 2.607 178.681 176.117 -0.071 0.000 1.117 310 I CA 1.325 62.588 61.300 -0.061 0.000 1.404 310 I CB -0.408 37.467 38.000 -0.208 0.000 1.071 310 I HN 0.339 nan 8.210 nan 0.000 0.419 311 E N 0.744 120.910 120.200 -0.057 0.000 2.077 311 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 311 E C 1.042 177.626 176.600 -0.026 0.000 0.989 311 E CA 0.783 57.149 56.400 -0.056 0.000 0.800 311 E CB 0.246 29.911 29.700 -0.058 0.000 0.746 311 E HN 0.377 nan 8.360 nan 0.000 0.452 315 K N 1.437 121.884 120.400 0.077 0.000 2.103 315 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 315 K C 1.858 178.614 176.600 0.261 0.000 1.048 315 K CA 1.568 57.958 56.287 0.173 0.000 0.930 315 K CB 0.003 32.506 32.500 0.006 0.000 0.716 315 K HN 0.151 nan 8.250 nan 0.000 0.444 316 V N 1.379 121.385 119.914 0.153 0.000 2.407 316 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 316 V C 2.309 178.441 176.094 0.062 0.000 1.055 316 V CA 2.017 64.388 62.300 0.120 0.000 1.049 316 V CB -0.565 31.307 31.823 0.082 0.000 0.662 316 V HN 0.368 nan 8.190 nan 0.000 0.455 317 A N -0.718 122.135 122.820 0.055 0.000 2.015 317 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 317 A C 2.049 179.646 177.584 0.021 0.000 1.163 317 A CA 1.458 53.508 52.037 0.022 0.000 0.646 317 A CB -0.378 18.635 19.000 0.021 0.000 0.806 317 A HN 0.625 nan 8.150 nan 0.000 0.448 318 E N -1.590 118.654 120.200 0.074 0.000 2.502 318 E HA 0.232 4.582 4.350 -0.001 0.000 0.194 318 E C 1.111 177.651 176.600 -0.099 0.000 1.062 318 E CA 0.292 56.718 56.400 0.042 0.000 0.867 318 E CB -0.073 29.747 29.700 0.199 0.000 0.888 318 E HN 0.732 nan 8.360 nan 0.000 0.510 319 G N 0.467 109.222 108.800 -0.075 0.000 2.176 319 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.232 319 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.232 319 G C -0.163 174.706 174.900 -0.051 0.000 0.986 319 G CA -0.216 44.790 45.100 -0.156 0.000 0.643 319 G HN 0.191 nan 8.290 nan 0.000 0.522 320 Y N 0.928 121.314 120.300 0.144 0.000 2.299 320 Y HA 0.561 5.111 4.550 -0.001 0.000 0.335 320 Y C 1.039 177.166 175.900 0.379 0.000 1.287 320 Y CA 0.260 58.497 58.100 0.228 0.000 1.424 320 Y CB 0.833 39.361 38.460 0.113 0.000 1.326 320 Y HN 0.432 nan 8.280 nan 0.000 0.567 321 A N 2.549 125.667 122.820 0.496 0.000 2.327 321 A HA 0.521 4.840 4.320 -0.001 0.000 0.283 321 A C -0.460 177.236 177.584 0.187 0.000 1.127 321 A CA -0.672 51.541 52.037 0.294 0.000 0.810 321 A CB 0.015 18.949 19.000 -0.111 0.000 1.066 321 A HN 0.772 nan 8.150 nan 0.000 0.492 322 L N 2.818 124.137 121.223 0.160 0.000 2.473 322 L HA 0.236 4.575 4.340 -0.001 0.000 0.268 322 L C -1.418 175.476 176.870 0.040 0.000 1.215 322 L CA -1.323 53.572 54.840 0.091 0.000 0.823 322 L CB 0.089 42.203 42.059 0.091 0.000 1.099 322 L HN 0.570 nan 8.230 nan 0.000 0.483 323 P HA 0.069 nan 4.420 nan 0.000 0.272 323 P C -0.815 176.478 177.300 -0.012 0.000 1.240 323 P CA -0.544 62.551 63.100 -0.009 0.000 0.791 323 P CB 0.579 32.267 31.700 -0.021 0.000 0.978 324 S N 0.029 115.717 115.700 -0.019 0.000 2.572 324 S HA -0.011 4.459 4.470 -0.001 0.000 0.279 324 S C 1.326 175.905 174.600 -0.034 0.000 1.341 324 S CA -0.263 57.925 58.200 -0.019 0.000 1.043 324 S CB 0.793 63.982 63.200 -0.018 0.000 0.887 324 S HN 0.447 nan 8.310 nan 0.000 0.516 325 Q N 1.244 121.021 119.800 -0.038 0.000 2.152 325 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 325 Q C 1.890 177.854 176.000 -0.060 0.000 0.985 325 Q CA 2.316 58.072 55.803 -0.078 0.000 0.863 325 Q CB -0.450 28.254 28.738 -0.057 0.000 0.904 325 Q HN 0.953 nan 8.270 nan 0.000 0.422 326 E N -1.042 119.142 120.200 -0.026 0.000 2.265 326 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 326 E C 1.452 178.041 176.600 -0.019 0.000 0.996 326 E CA 1.120 57.512 56.400 -0.013 0.000 0.832 326 E CB -0.019 29.678 29.700 -0.004 0.000 0.756 326 E HN 0.550 nan 8.360 nan 0.000 0.491 327 S N -0.120 115.563 115.700 -0.029 0.000 2.496 327 S HA 0.050 4.520 4.470 -0.001 0.000 0.224 327 S C 0.948 175.526 174.600 -0.036 0.000 0.996 327 S CA -0.203 57.979 58.200 -0.029 0.000 0.927 327 S CB 0.029 63.212 63.200 -0.029 0.000 0.774 327 S HN 0.081 nan 8.310 nan 0.000 0.524 328 I N 3.230 123.766 120.570 -0.056 0.000 2.436 328 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 328 I C -0.141 175.952 176.117 -0.040 0.000 1.083 328 I CA 0.094 61.353 61.300 -0.067 0.000 1.372 328 I CB 0.101 38.020 38.000 -0.134 0.000 1.408 328 I HN 0.120 nan 8.210 nan 0.000 0.516 329 K N 7.851 128.242 120.400 -0.016 0.000 2.307 329 K HA 0.549 4.868 4.320 -0.001 0.000 0.263 329 K C -0.584 176.038 176.600 0.036 0.000 0.973 329 K CA -0.687 55.608 56.287 0.014 0.000 0.846 329 K CB 2.412 34.922 32.500 0.015 0.000 1.100 329 K HN 0.499 nan 8.250 nan 0.000 0.438 330 L N 3.265 124.528 121.223 0.067 0.000 2.276 330 L HA 0.367 4.706 4.340 -0.001 0.000 0.286 330 L C 0.120 177.071 176.870 0.134 0.000 1.061 330 L CA -0.379 54.522 54.840 0.101 0.000 0.807 330 L CB 0.587 42.717 42.059 0.118 0.000 1.177 330 L HN 0.449 nan 8.230 nan 0.000 0.429 331 N N 1.983 120.803 118.700 0.199 0.000 2.264 331 N HA 0.548 5.287 4.740 -0.001 0.000 0.288 331 N C -0.034 175.750 175.510 0.456 0.000 1.094 331 N CA 0.245 53.463 53.050 0.279 0.000 0.817 331 N CB 2.601 41.260 38.487 0.285 0.000 1.604 331 N HN 0.780 nan 8.380 nan 0.000 0.473 332 G N 0.714 109.674 108.800 0.267 0.000 2.645 332 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.239 332 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.239 332 G C -0.948 173.899 174.900 -0.089 0.000 1.331 332 G CA -0.057 45.020 45.100 -0.038 0.000 0.890 332 G HN 0.889 nan 8.290 nan 0.000 0.572 333 H N -0.683 118.064 119.070 -0.537 0.000 2.771 333 H HA 0.702 5.258 4.556 -0.001 0.000 0.361 333 H C -0.494 174.664 175.328 -0.283 0.000 1.108 333 H CA 0.286 56.167 56.048 -0.278 0.000 1.201 333 H CB 1.989 31.614 29.762 -0.228 0.000 1.681 333 H HN 0.819 nan 8.280 nan 0.000 0.534 334 S N 4.453 119.991 115.700 -0.270 0.000 2.521 334 S HA 0.609 5.079 4.470 -0.001 0.000 0.295 334 S C -1.194 173.409 174.600 0.004 0.000 1.098 334 S CA -0.638 57.555 58.200 -0.013 0.000 0.999 334 S CB 0.465 63.730 63.200 0.110 0.000 1.034 334 S HN 0.527 nan 8.310 nan 0.000 0.483 335 I N 3.173 123.805 120.570 0.104 0.000 2.509 335 I HA 0.490 4.659 4.170 -0.001 0.000 0.293 335 I C -0.224 175.938 176.117 0.076 0.000 1.020 335 I CA -0.601 60.775 61.300 0.126 0.000 1.088 335 I CB 2.061 40.173 38.000 0.188 0.000 1.267 335 I HN 0.629 nan 8.210 nan 0.000 0.430 336 E N 5.254 125.489 120.200 0.058 0.000 2.199 336 E HA 0.522 4.872 4.350 -0.001 0.000 0.269 336 E C -1.801 174.780 176.600 -0.032 0.000 0.899 336 E CA -0.533 55.875 56.400 0.014 0.000 0.772 336 E CB 1.937 31.643 29.700 0.010 0.000 1.155 336 E HN 0.643 nan 8.360 nan 0.000 0.408 337 C N 4.323 123.547 119.300 -0.127 0.000 2.322 337 C HA 0.452 4.912 4.460 -0.001 0.000 0.324 337 C C -0.085 174.741 174.990 -0.273 0.000 1.249 337 C CA -0.717 58.078 59.018 -0.372 0.000 1.453 337 C CB 0.320 27.656 27.740 -0.673 0.000 2.145 337 C HN 0.738 nan 8.230 nan 0.000 0.466 338 R N 3.254 123.691 120.500 -0.105 0.000 2.296 338 R HA 0.349 4.689 4.340 -0.001 0.000 0.323 338 R C -0.314 176.074 176.300 0.146 0.000 1.067 338 R CA -0.060 56.073 56.100 0.055 0.000 0.946 338 R CB 0.292 30.660 30.300 0.113 0.000 0.991 338 R HN 0.562 nan 8.270 nan 0.000 0.448 339 I N 3.964 124.600 120.570 0.111 0.000 2.312 339 I HA 0.111 4.280 4.170 -0.001 0.000 0.291 339 I C 0.890 177.097 176.117 0.149 0.000 1.031 339 I CA -0.069 61.326 61.300 0.158 0.000 1.293 339 I CB 0.600 38.675 38.000 0.126 0.000 1.403 339 I HN 0.607 nan 8.210 nan 0.000 0.484 340 T N 2.084 116.725 114.554 0.145 0.000 2.932 340 T HA 0.715 5.064 4.350 -0.001 0.000 0.289 340 T C 0.142 174.877 174.700 0.058 0.000 1.039 340 T CA -0.960 61.203 62.100 0.105 0.000 1.024 340 T CB 2.197 71.129 68.868 0.107 0.000 1.090 340 T HN 0.586 nan 8.240 nan 0.000 0.496 341 A N 1.831 124.673 122.820 0.037 0.000 3.037 341 A HA 0.512 4.831 4.320 -0.001 0.000 0.272 341 A C 0.151 177.717 177.584 -0.030 0.000 1.723 341 A CA -0.393 51.642 52.037 -0.004 0.000 1.413 341 A CB -0.949 18.036 19.000 -0.025 0.000 1.112 341 A HN 0.816 nan 8.150 nan 0.000 0.606 342 E N 0.394 120.565 120.200 -0.047 0.000 2.393 342 E HA 0.197 4.546 4.350 -0.001 0.000 0.273 342 E C -1.265 175.237 176.600 -0.163 0.000 0.918 342 E CA -0.930 55.419 56.400 -0.085 0.000 0.773 342 E CB 1.681 31.349 29.700 -0.053 0.000 1.275 342 E HN 0.578 nan 8.360 nan 0.000 0.451 343 D N 0.804 121.099 120.400 -0.176 0.000 2.424 343 D HA -0.032 4.607 4.640 -0.001 0.000 0.244 343 D C 0.844 176.891 176.300 -0.423 0.000 1.134 343 D CA 0.248 54.122 54.000 -0.210 0.000 0.881 343 D CB 1.124 41.842 40.800 -0.136 0.000 1.191 343 D HN 0.504 nan 8.370 nan 0.000 0.445 344 S N 3.233 118.717 115.700 -0.359 0.000 2.515 344 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 344 S C 1.245 175.579 174.600 -0.443 0.000 0.987 344 S CA 0.670 58.592 58.200 -0.464 0.000 0.936 344 S CB 0.178 63.271 63.200 -0.179 0.000 0.766 344 S HN 0.511 nan 8.310 nan 0.000 0.528 345 K N 0.651 120.885 120.400 -0.277 0.000 2.306 345 K HA 0.092 4.411 4.320 -0.001 0.000 0.200 345 K C 2.365 178.956 176.600 -0.015 0.000 1.083 345 K CA 1.134 57.366 56.287 -0.092 0.000 0.959 345 K CB -0.183 32.302 32.500 -0.025 0.000 0.994 345 K HN 0.557 nan 8.250 nan 0.000 0.492 346 T N -1.712 112.807 114.554 -0.060 0.000 3.054 346 T HA 0.042 4.391 4.350 -0.001 0.000 0.259 346 T C 0.653 175.457 174.700 0.173 0.000 1.092 346 T CA 0.004 62.136 62.100 0.055 0.000 1.121 346 T CB -0.351 68.527 68.868 0.016 0.000 0.912 346 T HN 0.177 nan 8.240 nan 0.000 0.489 347 F N 0.236 120.141 119.950 -0.074 0.000 3.034 347 F HA -0.148 4.378 4.527 -0.001 0.000 0.286 347 F C 0.129 175.892 175.800 -0.061 0.000 0.804 347 F CA -0.173 57.771 58.000 -0.094 0.000 1.161 347 F CB -2.222 36.696 39.000 -0.136 0.000 1.317 347 F HN 0.255 nan 8.300 nan 0.000 0.453 348 L N 1.568 122.813 121.223 0.038 0.000 2.349 348 L HA 0.368 4.708 4.340 -0.001 0.000 0.275 348 L C -1.730 175.136 176.870 -0.007 0.000 1.115 348 L CA -1.920 52.934 54.840 0.023 0.000 0.820 348 L CB 0.473 42.539 42.059 0.012 0.000 1.135 348 L HN -0.310 nan 8.230 nan 0.000 0.445 349 P HA -0.041 nan 4.420 nan 0.000 0.267 349 P C -0.564 176.701 177.300 -0.058 0.000 1.200 349 P CA -0.025 63.055 63.100 -0.033 0.000 0.772 349 P CB 0.700 32.380 31.700 -0.034 0.000 0.855 350 S N 2.277 117.925 115.700 -0.086 0.000 2.158 350 S HA 0.447 4.916 4.470 -0.001 0.000 0.160 350 S C -2.726 171.800 174.600 -0.123 0.000 1.693 350 S CA -1.685 56.465 58.200 -0.083 0.000 1.251 350 S CB -0.226 62.935 63.200 -0.064 0.000 1.153 350 S HN 0.137 nan 8.310 nan 0.000 0.439 351 P HA 0.774 nan 4.420 nan 0.000 0.278 351 P C 0.441 177.660 177.300 -0.135 0.000 1.258 351 P CA 0.123 63.070 63.100 -0.255 0.000 0.811 351 P CB 1.095 32.465 31.700 -0.551 0.000 1.063 352 G N -0.761 107.959 108.800 -0.133 0.000 2.356 352 G HA2 0.199 4.158 3.960 -0.001 0.000 0.288 352 G HA3 0.199 4.158 3.960 -0.001 0.000 0.288 352 G C -1.815 173.009 174.900 -0.127 0.000 1.302 352 G CA -0.783 44.263 45.100 -0.091 0.000 0.887 352 G HN 0.656 nan 8.290 nan 0.000 0.521 353 K N 0.090 120.428 120.400 -0.103 0.000 2.183 353 K HA 0.643 4.962 4.320 -0.001 0.000 0.274 353 K C 0.047 176.591 176.600 -0.093 0.000 1.009 353 K CA -0.755 55.457 56.287 -0.126 0.000 0.888 353 K CB 0.792 33.237 32.500 -0.091 0.000 1.078 353 K HN 0.381 nan 8.250 nan 0.000 0.459 354 I N 4.593 125.097 120.570 -0.110 0.000 2.452 354 I HA -0.026 4.144 4.170 -0.001 0.000 0.287 354 I C 1.355 177.461 176.117 -0.019 0.000 1.079 354 I CA -0.022 61.248 61.300 -0.050 0.000 1.387 354 I CB 1.203 39.166 38.000 -0.061 0.000 1.404 354 I HN 0.839 nan 8.210 nan 0.000 0.522 355 T N 1.921 116.480 114.554 0.009 0.000 3.014 355 T HA 0.140 4.489 4.350 -0.001 0.000 0.250 355 T C 0.483 175.211 174.700 0.047 0.000 1.060 355 T CA -0.064 62.048 62.100 0.020 0.000 1.040 355 T CB 0.283 69.158 68.868 0.011 0.000 0.971 355 T HN 0.530 nan 8.240 nan 0.000 0.497 356 K N -0.162 120.280 120.400 0.069 0.000 2.535 356 K HA 0.447 4.766 4.320 -0.001 0.000 0.251 356 K C -2.479 174.219 176.600 0.164 0.000 0.942 356 K CA -0.925 55.417 56.287 0.092 0.000 0.798 356 K CB 2.149 34.680 32.500 0.052 0.000 1.267 356 K HN 0.148 nan 8.250 nan 0.000 0.434 357 Y N 5.477 125.789 120.300 0.019 0.000 2.344 357 Y HA 0.447 4.998 4.550 0.003 0.000 0.328 357 Y C -1.642 174.276 175.900 0.030 0.000 1.067 357 Y CA -0.636 57.478 58.100 0.023 0.000 1.247 357 Y CB 0.830 39.306 38.460 0.026 0.000 1.113 357 Y HN 0.482 nan 8.280 nan 0.000 0.465 358 I N 9.354 129.692 120.570 -0.387 0.000 2.466 358 I HA 0.354 4.524 4.170 -0.001 0.000 0.279 358 I C -2.445 173.400 176.117 -0.454 0.000 1.033 358 I CA -2.046 59.067 61.300 -0.313 0.000 1.123 358 I CB 1.705 39.626 38.000 -0.132 0.000 1.237 358 I HN 0.380 nan 8.210 nan 0.000 0.460 359 P HA 0.283 nan 4.420 nan 0.000 0.278 359 P C -2.575 174.631 177.300 -0.157 0.000 1.238 359 P CA -1.379 61.492 63.100 -0.382 0.000 0.794 359 P CB 0.140 31.711 31.700 -0.215 0.000 0.955 360 P HA 0.380 nan 4.420 nan 0.000 0.274 360 P C -0.711 176.579 177.300 -0.018 0.000 1.256 360 P CA -0.073 63.000 63.100 -0.046 0.000 0.795 360 P CB 0.619 32.304 31.700 -0.025 0.000 1.038 361 A N -0.809 122.007 122.820 -0.006 0.000 2.593 361 A HA 0.871 5.191 4.320 -0.001 0.000 0.304 361 A C -0.264 177.328 177.584 0.014 0.000 1.233 361 A CA -0.192 51.849 52.037 0.008 0.000 0.661 361 A CB 1.032 20.035 19.000 0.005 0.000 1.338 361 A HN 0.949 nan 8.150 nan 0.000 0.495 362 G N -0.971 107.840 108.800 0.018 0.000 2.423 362 G HA2 0.355 4.315 3.960 -0.001 0.000 0.684 362 G HA3 0.355 4.315 3.960 -0.001 0.000 0.684 362 G C -0.365 174.555 174.900 0.034 0.000 1.309 362 G CA -0.153 44.962 45.100 0.024 0.000 0.950 362 G HN 1.260 nan 8.290 nan 0.000 0.587 363 R N 0.751 121.276 120.500 0.041 0.000 2.502 363 R HA 0.211 4.551 4.340 -0.001 0.000 0.292 363 R C 0.921 177.273 176.300 0.087 0.000 0.998 363 R CA 0.835 56.968 56.100 0.056 0.000 1.056 363 R CB -0.278 30.059 30.300 0.063 0.000 0.939 363 R HN 0.761 nan 8.270 nan 0.000 0.411 364 N N 1.393 120.144 118.700 0.084 0.000 2.714 364 N HA -0.168 4.572 4.740 -0.001 0.000 0.250 364 N C -1.235 174.354 175.510 0.133 0.000 1.117 364 N CA 1.134 54.265 53.050 0.135 0.000 0.719 364 N CB -1.096 37.564 38.487 0.289 0.000 1.081 364 N HN 0.269 nan 8.380 nan 0.000 0.557 365 V N 0.286 120.250 119.914 0.082 0.000 2.435 365 V HA 0.491 4.611 4.120 -0.001 0.000 0.290 365 V C 0.753 176.877 176.094 0.051 0.000 1.030 365 V CA -0.529 61.811 62.300 0.066 0.000 0.881 365 V CB 2.552 34.404 31.823 0.047 0.000 0.983 365 V HN 0.181 nan 8.190 nan 0.000 0.445 369 S N 1.425 117.245 115.700 0.199 0.000 2.535 369 S HA 0.351 4.820 4.470 -0.001 0.000 0.272 369 S C -0.010 174.729 174.600 0.232 0.000 1.149 369 S CA -0.590 57.750 58.200 0.233 0.000 0.888 369 S CB 0.642 63.962 63.200 0.200 0.000 1.110 369 S HN 0.553 nan 8.310 nan 0.000 0.463 370 H N 0.981 120.069 119.070 0.031 0.000 2.551 370 H HA 0.375 4.931 4.556 -0.001 0.000 0.271 370 H C 0.574 175.775 175.328 -0.213 0.000 0.984 370 H CA -0.323 55.719 56.048 -0.010 0.000 1.164 370 H CB -1.336 28.471 29.762 0.075 0.000 1.437 370 H HN 0.375 nan 8.280 nan 0.000 0.550 371 C N 2.107 121.047 119.300 -0.600 0.000 2.500 371 C HA 0.507 4.966 4.460 -0.001 0.000 0.367 371 C C 0.011 174.599 174.990 -0.670 0.000 1.283 371 C CA -0.129 58.374 59.018 -0.857 0.000 2.456 371 C CB -0.322 26.919 27.740 -0.830 0.000 2.457 371 C HN 0.707 nan 8.230 nan 0.000 0.632 372 Y N -1.733 118.162 120.300 -0.675 0.000 2.689 372 Y HA 0.459 5.008 4.550 -0.002 0.000 0.333 372 Y C -0.638 175.174 175.900 -0.147 0.000 1.208 372 Y CA -1.216 56.654 58.100 -0.383 0.000 1.055 372 Y CB 0.437 38.783 38.460 -0.191 0.000 1.304 372 Y HN 0.613 nan 8.280 nan 0.000 0.455 373 Q N 1.730 121.639 119.800 0.183 0.000 2.255 373 Q HA 0.194 4.533 4.340 -0.001 0.000 0.280 373 Q C -0.762 175.302 176.000 0.106 0.000 1.068 373 Q CA 1.522 57.409 55.803 0.140 0.000 0.911 373 Q CB 0.044 28.890 28.738 0.181 0.000 1.157 373 Q HN 0.830 nan 8.270 nan 0.000 0.380 374 D N 1.627 122.021 120.400 -0.010 0.000 2.619 374 D HA -0.233 4.407 4.640 -0.001 0.000 0.181 374 D C -0.816 175.402 176.300 -0.137 0.000 0.913 374 D CA 0.729 54.717 54.000 -0.021 0.000 0.996 374 D CB -1.507 39.340 40.800 0.077 0.000 1.043 374 D HN 0.642 nan 8.370 nan 0.000 0.466 375 Y N 2.196 122.136 120.300 -0.601 0.000 2.610 375 Y HA 0.304 4.853 4.550 -0.002 0.000 0.332 375 Y C 0.288 175.959 175.900 -0.381 0.000 1.201 375 Y CA 0.205 57.851 58.100 -0.757 0.000 1.465 375 Y CB 0.628 38.272 38.460 -1.360 0.000 1.283 375 Y HN -0.188 nan 8.280 nan 0.000 0.563 376 S N 5.126 120.298 115.700 -0.880 0.000 2.429 376 S HA 0.447 4.917 4.470 -0.001 0.000 0.302 376 S C -0.895 173.176 174.600 -0.882 0.000 1.115 376 S CA -0.893 56.923 58.200 -0.640 0.000 1.095 376 S CB 0.876 63.845 63.200 -0.385 0.000 0.987 376 S HN 0.489 nan 8.310 nan 0.000 0.474 377 V N 5.653 125.264 119.914 -0.505 0.000 2.406 377 V HA 0.302 4.421 4.120 -0.001 0.000 0.272 377 V C -2.190 173.766 176.094 -0.230 0.000 1.043 377 V CA -1.873 60.233 62.300 -0.324 0.000 0.915 377 V CB 0.840 32.575 31.823 -0.147 0.000 0.988 377 V HN 0.636 nan 8.190 nan 0.000 0.466 378 P HA 0.296 nan 4.420 nan 0.000 0.232 378 P C 0.639 177.818 177.300 -0.203 0.000 1.814 378 P CA -0.254 62.824 63.100 -0.035 0.000 1.085 378 P CB 0.838 32.664 31.700 0.209 0.000 1.901 379 A N 1.842 124.324 122.820 -0.564 0.000 2.019 379 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 379 A C 1.346 178.817 177.584 -0.188 0.000 1.164 379 A CA 1.242 53.091 52.037 -0.313 0.000 0.644 379 A CB -1.414 17.416 19.000 -0.283 0.000 0.805 379 A HN 0.380 nan 8.150 nan 0.000 0.449 380 Y N -2.609 117.766 120.300 0.124 0.000 2.315 380 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 380 Y C 2.005 177.918 175.900 0.022 0.000 1.154 380 Y CA 1.039 59.172 58.100 0.055 0.000 1.229 380 Y CB -1.050 37.421 38.460 0.020 0.000 0.980 380 Y HN 0.367 nan 8.280 nan 0.000 0.540 381 Y N -0.143 120.325 120.300 0.280 0.000 2.266 381 Y HA 0.123 4.672 4.550 -0.001 0.000 0.294 381 Y C 0.165 176.149 175.900 0.139 0.000 1.127 381 Y CA 0.794 59.021 58.100 0.211 0.000 1.140 381 Y CB 0.474 39.084 38.460 0.249 0.000 1.071 381 Y HN 0.006 nan 8.280 nan 0.000 0.525 382 D N -0.464 120.122 120.400 0.311 0.000 2.478 382 D HA 0.239 4.878 4.640 -0.001 0.000 0.240 382 D C -0.801 175.596 176.300 0.163 0.000 1.364 382 D CA -0.337 53.794 54.000 0.219 0.000 0.987 382 D CB 0.868 41.819 40.800 0.250 0.000 1.328 382 D HN 0.087 nan 8.370 nan 0.000 0.584 386 G N 1.997 110.901 108.800 0.174 0.000 2.368 386 G HA2 0.435 4.395 3.960 -0.001 0.000 0.293 386 G HA3 0.435 4.395 3.960 -0.001 0.000 0.293 386 G C -1.650 173.331 174.900 0.134 0.000 1.467 386 G CA -0.775 44.433 45.100 0.180 0.000 0.804 386 G HN -0.056 nan 8.290 nan 0.000 0.535 387 K N 0.116 120.585 120.400 0.116 0.000 2.235 387 K HA 0.544 4.863 4.320 -0.001 0.000 0.266 387 K C -0.937 175.691 176.600 0.046 0.000 0.980 387 K CA -0.796 55.530 56.287 0.065 0.000 0.849 387 K CB 2.432 34.966 32.500 0.057 0.000 1.098 387 K HN 0.275 nan 8.250 nan 0.000 0.445 388 L N 4.489 125.717 121.223 0.007 0.000 2.257 388 L HA 0.308 4.647 4.340 -0.001 0.000 0.290 388 L C -1.165 175.704 176.870 -0.002 0.000 1.044 388 L CA -0.431 54.411 54.840 0.004 0.000 0.810 388 L CB 1.206 43.252 42.059 -0.021 0.000 1.193 388 L HN 0.353 nan 8.230 nan 0.000 0.425 389 V N 6.000 125.928 119.914 0.023 0.000 2.495 389 V HA 0.710 4.829 4.120 -0.001 0.000 0.298 389 V C -0.175 175.959 176.094 0.068 0.000 1.031 389 V CA -0.665 61.657 62.300 0.037 0.000 0.871 389 V CB 1.698 33.538 31.823 0.029 0.000 0.988 389 V HN 0.638 nan 8.190 nan 0.000 0.432 390 V N 1.228 121.196 119.914 0.091 0.000 2.960 390 V HA 0.842 4.961 4.120 -0.001 0.000 0.315 390 V C -1.453 174.768 176.094 0.213 0.000 1.087 390 V CA -0.876 61.503 62.300 0.132 0.000 0.982 390 V CB 2.163 34.042 31.823 0.093 0.000 1.039 390 V HN 0.983 nan 8.190 nan 0.000 0.437 391 W N 2.681 124.003 121.300 0.036 0.000 2.839 391 W HA 0.862 5.521 4.660 -0.002 0.000 0.334 391 W C -0.466 176.083 176.519 0.051 0.000 1.064 391 W CA 0.192 57.563 57.345 0.044 0.000 1.236 391 W CB 1.866 31.341 29.460 0.025 0.000 1.405 391 W HN 1.100 nan 8.180 nan 0.000 0.478 392 A N 3.566 125.922 122.820 -0.774 0.000 2.504 392 A HA 0.543 4.862 4.320 -0.001 0.000 0.285 392 A C 0.143 176.873 177.584 -1.424 0.000 1.261 392 A CA -0.466 51.073 52.037 -0.829 0.000 0.741 392 A CB 1.459 20.268 19.000 -0.318 0.000 1.327 392 A HN 0.609 nan 8.150 nan 0.000 0.441 393 E N 0.218 119.968 120.200 -0.749 0.000 2.208 393 E HA 0.072 4.422 4.350 -0.001 0.000 0.193 393 E C -0.163 176.255 176.600 -0.303 0.000 0.988 393 E CA 1.734 57.857 56.400 -0.463 0.000 0.828 393 E CB -0.015 29.595 29.700 -0.151 0.000 0.763 393 E HN 0.722 nan 8.360 nan 0.000 0.478 394 D N -2.814 117.422 120.400 -0.273 0.000 2.664 394 D HA 0.172 4.811 4.640 -0.001 0.000 0.292 394 D C 0.432 176.574 176.300 -0.263 0.000 1.214 394 D CA -0.813 53.066 54.000 -0.201 0.000 0.932 394 D CB 0.379 41.090 40.800 -0.148 0.000 1.420 394 D HN -0.146 nan 8.370 nan 0.000 0.471 395 R N -0.522 119.741 120.500 -0.395 0.000 2.075 395 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 395 R C 1.175 177.280 176.300 -0.325 0.000 1.126 395 R CA 1.102 56.809 56.100 -0.656 0.000 0.963 395 R CB -0.248 29.561 30.300 -0.819 0.000 0.858 395 R HN 0.386 nan 8.270 nan 0.000 0.435 396 N N 0.975 119.538 118.700 -0.227 0.000 2.120 396 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 396 N C 1.400 176.849 175.510 -0.103 0.000 1.024 396 N CA 1.471 54.437 53.050 -0.139 0.000 0.852 396 N CB -0.084 38.337 38.487 -0.110 0.000 1.003 396 N HN 0.308 nan 8.380 nan 0.000 0.424 397 K N 0.701 121.030 120.400 -0.118 0.000 2.103 397 K HA 0.086 4.405 4.320 -0.001 0.000 0.204 397 K C 2.091 178.642 176.600 -0.083 0.000 1.052 397 K CA 0.936 57.167 56.287 -0.094 0.000 0.945 397 K CB -0.050 32.384 32.500 -0.109 0.000 0.722 397 K HN 0.103 nan 8.250 nan 0.000 0.443 398 A N 1.576 124.331 122.820 -0.108 0.000 1.902 398 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 398 A C 2.119 179.711 177.584 0.013 0.000 1.181 398 A CA 1.283 53.295 52.037 -0.042 0.000 0.623 398 A CB -0.572 18.438 19.000 0.016 0.000 0.818 398 A HN 0.159 nan 8.150 nan 0.000 0.443 399 I N -0.296 120.279 120.570 0.008 0.000 2.179 399 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 399 I C 2.979 179.114 176.117 0.030 0.000 1.088 399 I CA 1.093 62.429 61.300 0.060 0.000 1.357 399 I CB -0.315 37.730 38.000 0.075 0.000 1.051 399 I HN 0.362 nan 8.210 nan 0.000 0.409 400 A N 0.519 123.340 122.820 0.002 0.000 1.902 400 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 400 A C 1.695 179.281 177.584 0.005 0.000 1.181 400 A CA 1.053 53.090 52.037 -0.001 0.000 0.623 400 A CB -0.400 18.593 19.000 -0.012 0.000 0.818 400 A HN 0.345 nan 8.150 nan 0.000 0.443 404 V N 2.282 122.197 119.914 0.002 0.000 2.287 404 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 404 V C 2.522 178.616 176.094 -0.000 0.000 1.053 404 V CA 2.466 64.766 62.300 0.001 0.000 1.027 404 V CB -0.657 31.169 31.823 0.004 0.000 0.646 404 V HN 0.511 nan 8.190 nan 0.000 0.447 405 A N -0.423 122.400 122.820 0.004 0.000 1.902 405 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 405 A C 2.229 179.809 177.584 -0.007 0.000 1.181 405 A CA 1.855 53.892 52.037 0.000 0.000 0.623 405 A CB -0.538 18.467 19.000 0.009 0.000 0.818 405 A HN 0.502 nan 8.150 nan 0.000 0.443 406 L N -0.669 120.552 121.223 -0.004 0.000 2.056 406 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 406 L C 2.053 178.921 176.870 -0.003 0.000 1.078 406 L CA 1.337 56.178 54.840 0.001 0.000 0.749 406 L CB -0.540 41.526 42.059 0.011 0.000 0.901 406 L HN 0.295 nan 8.230 nan 0.000 0.433 407 D N 0.049 120.446 120.400 -0.006 0.000 2.221 407 D HA -0.186 4.454 4.640 -0.001 0.000 0.204 407 D C 1.949 178.239 176.300 -0.017 0.000 0.982 407 D CA 1.162 55.156 54.000 -0.010 0.000 0.857 407 D CB 0.077 40.872 40.800 -0.009 0.000 0.934 407 D HN 0.436 nan 8.370 nan 0.000 0.475 408 E N -0.403 119.785 120.200 -0.021 0.000 2.442 408 E HA -0.013 4.336 4.350 -0.001 0.000 0.195 408 E C 0.456 177.022 176.600 -0.057 0.000 1.030 408 E CA -0.351 56.029 56.400 -0.033 0.000 0.869 408 E CB 0.330 30.012 29.700 -0.029 0.000 0.857 408 E HN 0.060 nan 8.360 nan 0.000 0.505 409 L N 2.083 123.273 121.223 -0.055 0.000 2.433 409 L HA 0.117 4.456 4.340 -0.001 0.000 0.275 409 L C -0.908 175.917 176.870 -0.075 0.000 1.128 409 L CA 0.576 55.364 54.840 -0.086 0.000 0.875 409 L CB 0.205 42.235 42.059 -0.049 0.000 1.171 409 L HN -0.054 nan 8.230 nan 0.000 0.463 410 L N 7.573 128.727 121.223 -0.115 0.000 2.316 410 L HA 0.528 4.868 4.340 -0.001 0.000 0.280 410 L C -0.657 176.179 176.870 -0.057 0.000 1.006 410 L CA -0.306 54.492 54.840 -0.069 0.000 0.836 410 L CB 1.300 43.322 42.059 -0.061 0.000 1.221 410 L HN 0.584 nan 8.230 nan 0.000 0.418 411 I N 2.192 122.763 120.570 0.003 0.000 2.512 411 I HA 0.377 4.547 4.170 -0.001 0.000 0.287 411 I C -0.469 175.674 176.117 0.045 0.000 1.069 411 I CA -0.072 61.267 61.300 0.064 0.000 1.056 411 I CB 2.347 40.410 38.000 0.105 0.000 1.229 411 I HN 0.515 nan 8.210 nan 0.000 0.429 412 S N 2.875 118.605 115.700 0.049 0.000 2.600 412 S HA 0.833 5.302 4.470 -0.001 0.000 0.300 412 S C 0.640 175.251 174.600 0.019 0.000 1.087 412 S CA 0.074 58.289 58.200 0.025 0.000 0.965 412 S CB 1.987 65.198 63.200 0.020 0.000 1.089 412 S HN 1.075 nan 8.310 nan 0.000 0.496 413 G N 0.361 109.163 108.800 0.003 0.000 2.259 413 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 413 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 413 G C -0.199 174.689 174.900 -0.020 0.000 1.001 413 G CA -0.121 44.973 45.100 -0.009 0.000 0.627 413 G HN 0.619 nan 8.290 nan 0.000 0.501 414 I N 0.629 121.189 120.570 -0.016 0.000 2.827 414 I HA 0.359 4.528 4.170 -0.001 0.000 0.298 414 I C -0.286 175.819 176.117 -0.019 0.000 1.235 414 I CA -0.988 60.297 61.300 -0.026 0.000 1.021 414 I CB 2.165 40.144 38.000 -0.035 0.000 1.259 414 I HN -0.017 nan 8.210 nan 0.000 0.427 415 K N 2.652 123.033 120.400 -0.031 0.000 2.202 415 K HA 0.460 4.780 4.320 -0.001 0.000 0.264 415 K C -0.196 176.384 176.600 -0.032 0.000 1.010 415 K CA -0.213 56.053 56.287 -0.036 0.000 0.940 415 K CB 1.110 33.577 32.500 -0.055 0.000 0.983 415 K HN 0.685 nan 8.250 nan 0.000 0.475 416 T N -3.054 111.483 114.554 -0.028 0.000 2.865 416 T HA 0.183 4.533 4.350 -0.001 0.000 0.294 416 T C 0.813 175.492 174.700 -0.036 0.000 1.119 416 T CA -0.815 61.279 62.100 -0.009 0.000 1.007 416 T CB 1.411 70.303 68.868 0.041 0.000 1.225 416 T HN 0.584 nan 8.240 nan 0.000 0.515 417 T N -1.699 112.853 114.554 -0.002 0.000 3.194 417 T HA 0.112 4.462 4.350 -0.001 0.000 0.251 417 T C 1.583 176.361 174.700 0.130 0.000 1.132 417 T CA 0.417 62.501 62.100 -0.027 0.000 1.028 417 T CB -0.372 68.488 68.868 -0.014 0.000 0.976 417 T HN 0.812 nan 8.240 nan 0.000 0.535 418 K N 1.790 122.272 120.400 0.137 0.000 2.052 418 K HA -0.270 4.050 4.320 -0.001 0.000 0.215 418 K C 1.382 178.042 176.600 0.099 0.000 1.053 418 K CA 2.320 58.697 56.287 0.150 0.000 0.934 418 K CB -0.399 32.148 32.500 0.079 0.000 0.717 418 K HN 0.191 nan 8.250 nan 0.000 0.450 419 D N -0.170 120.252 120.400 0.037 0.000 2.178 419 D HA -0.140 4.499 4.640 -0.001 0.000 0.202 419 D C 1.607 177.897 176.300 -0.017 0.000 0.974 419 D CA 0.834 54.834 54.000 0.001 0.000 0.841 419 D CB -0.292 40.498 40.800 -0.016 0.000 0.953 419 D HN 0.320 nan 8.370 nan 0.000 0.478 420 F N 1.496 121.347 119.950 -0.167 0.000 2.095 420 F HA -0.250 4.278 4.527 0.001 0.000 0.298 420 F C 2.341 178.003 175.800 -0.230 0.000 1.104 420 F CA 1.665 59.536 58.000 -0.216 0.000 1.232 420 F CB -0.151 38.669 39.000 -0.299 0.000 0.987 420 F HN 0.054 nan 8.300 nan 0.000 0.475 421 H N 0.261 119.284 119.070 -0.078 0.000 2.395 421 H HA -0.057 4.498 4.556 -0.002 0.000 0.299 421 H C 2.557 177.718 175.328 -0.279 0.000 1.070 421 H CA 1.712 57.624 56.048 -0.227 0.000 1.356 421 H CB -0.644 29.113 29.762 -0.008 0.000 1.401 421 H HN 0.350 nan 8.280 nan 0.000 0.524 422 L N 1.001 122.187 121.223 -0.062 0.000 2.012 422 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 422 L C 1.725 178.510 176.870 -0.143 0.000 1.073 422 L CA 0.876 55.668 54.840 -0.080 0.000 0.748 422 L CB -0.239 41.796 42.059 -0.041 0.000 0.891 422 L HN 0.218 nan 8.230 nan 0.000 0.431 427 N N 1.453 120.144 118.700 -0.014 0.000 2.408 427 N HA 0.142 4.881 4.740 -0.001 0.000 0.257 427 N C -1.981 173.559 175.510 0.051 0.000 1.064 427 N CA -1.872 51.181 53.050 0.004 0.000 0.952 427 N CB 1.447 39.906 38.487 -0.047 0.000 1.093 427 N HN -0.149 nan 8.380 nan 0.000 0.490 428 P HA -0.111 nan 4.420 nan 0.000 0.216 428 P C 0.506 177.828 177.300 0.037 0.000 1.150 428 P CA 1.130 64.253 63.100 0.037 0.000 0.843 428 P CB 0.385 32.109 31.700 0.039 0.000 0.787 429 D N -1.567 118.861 120.400 0.047 0.000 2.149 429 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 429 D C 1.696 178.004 176.300 0.014 0.000 0.990 429 D CA 1.024 55.037 54.000 0.022 0.000 0.839 429 D CB -0.779 40.016 40.800 -0.008 0.000 0.948 429 D HN 0.171 nan 8.370 nan 0.000 0.460 430 F N 1.407 121.254 119.950 -0.171 0.000 2.128 430 F HA -0.107 4.418 4.527 -0.003 0.000 0.295 430 F C 2.098 177.879 175.800 -0.031 0.000 1.100 430 F CA 0.657 58.541 58.000 -0.194 0.000 1.260 430 F CB -0.118 38.702 39.000 -0.300 0.000 1.009 430 F HN -0.202 nan 8.300 nan 0.000 0.476 431 I N 0.922 121.465 120.570 -0.046 0.000 2.248 431 I HA -0.317 3.853 4.170 -0.001 0.000 0.248 431 I C 1.537 177.562 176.117 -0.152 0.000 1.107 431 I CA 1.371 62.602 61.300 -0.115 0.000 1.373 431 I CB -1.523 36.468 38.000 -0.015 0.000 1.055 431 I HN 0.268 nan 8.210 nan 0.000 0.418 432 N N 0.880 119.526 118.700 -0.090 0.000 2.336 432 N HA -0.074 4.665 4.740 -0.001 0.000 0.189 432 N C 0.420 175.875 175.510 -0.091 0.000 1.113 432 N CA 0.106 53.110 53.050 -0.076 0.000 0.858 432 N CB -0.305 38.164 38.487 -0.031 0.000 0.970 432 N HN 0.278 nan 8.380 nan 0.000 0.471 433 N N 1.021 119.659 118.700 -0.104 0.000 2.741 433 N HA -0.170 4.570 4.740 -0.001 0.000 0.250 433 N C -1.358 174.040 175.510 -0.187 0.000 1.115 433 N CA 0.347 53.309 53.050 -0.147 0.000 0.724 433 N CB -1.524 36.841 38.487 -0.204 0.000 1.090 433 N HN 0.177 nan 8.380 nan 0.000 0.558 434 N N 1.372 120.057 118.700 -0.026 0.000 3.105 434 N HA 0.290 5.030 4.740 -0.001 0.000 0.256 434 N C -0.527 175.023 175.510 0.068 0.000 1.174 434 N CA -0.017 53.025 53.050 -0.014 0.000 1.030 434 N CB -0.116 38.395 38.487 0.041 0.000 1.305 434 N HN 0.540 nan 8.380 nan 0.000 0.509 435 Y N -1.385 118.865 120.300 -0.083 0.000 2.853 435 Y HA 0.672 5.222 4.550 -0.001 0.000 0.326 435 Y C -1.254 174.673 175.900 0.045 0.000 1.384 435 Y CA -1.377 56.675 58.100 -0.081 0.000 1.077 435 Y CB 0.964 39.170 38.460 -0.423 0.000 1.395 435 Y HN 0.180 nan 8.280 nan 0.000 0.451 436 D N -3.070 117.525 120.400 0.325 0.000 2.792 436 D HA 0.239 4.879 4.640 -0.001 0.000 0.335 436 D C 0.126 176.606 176.300 0.300 0.000 1.353 436 D CA -0.303 53.823 54.000 0.211 0.000 0.839 436 D CB 0.896 41.783 40.800 0.145 0.000 1.396 436 D HN 0.700 nan 8.370 nan 0.000 0.479 437 T N -2.853 111.832 114.554 0.219 0.000 3.007 437 T HA -0.058 4.291 4.350 -0.001 0.000 0.270 437 T C 0.621 175.423 174.700 0.169 0.000 1.107 437 T CA 0.896 63.117 62.100 0.201 0.000 1.118 437 T CB -0.453 68.534 68.868 0.199 0.000 0.889 437 T HN 0.389 nan 8.240 nan 0.000 0.506 438 N N -0.326 118.489 118.700 0.192 0.000 2.187 438 N HA 0.163 4.902 4.740 -0.001 0.000 0.212 438 N C 0.726 176.358 175.510 0.203 0.000 1.152 438 N CA -0.209 52.935 53.050 0.156 0.000 0.872 438 N CB -0.020 38.556 38.487 0.149 0.000 1.025 438 N HN 0.460 nan 8.380 nan 0.000 0.514 439 Y N 2.068 122.466 120.300 0.162 0.000 2.128 439 Y HA -0.139 4.411 4.550 -0.001 0.000 0.284 439 Y C 1.988 178.017 175.900 0.215 0.000 1.154 439 Y CA 1.647 59.870 58.100 0.204 0.000 1.149 439 Y CB -0.209 38.367 38.460 0.193 0.000 0.976 439 Y HN -0.033 nan 8.280 nan 0.000 0.505 440 L N -0.421 120.946 121.223 0.239 0.000 2.083 440 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 440 L C 2.784 179.680 176.870 0.044 0.000 1.083 440 L CA 1.040 55.956 54.840 0.127 0.000 0.752 440 L CB -1.045 41.086 42.059 0.120 0.000 0.899 440 L HN 0.353 nan 8.230 nan 0.000 0.433 441 A N 1.114 123.947 122.820 0.022 0.000 2.032 441 A HA -0.206 4.114 4.320 -0.001 0.000 0.221 441 A C 1.952 179.524 177.584 -0.020 0.000 1.165 441 A CA 1.742 53.774 52.037 -0.009 0.000 0.645 441 A CB -0.535 18.459 19.000 -0.011 0.000 0.807 441 A HN 0.617 nan 8.150 nan 0.000 0.453 442 R N -1.301 119.181 120.500 -0.030 0.000 2.696 442 R HA 0.464 4.804 4.340 -0.001 0.000 0.355 442 R C -0.616 175.463 176.300 -0.368 0.000 1.138 442 R CA -0.332 55.683 56.100 -0.141 0.000 1.059 442 R CB -0.209 30.011 30.300 -0.133 0.000 1.380 442 R HN 0.534 nan 8.270 nan 0.000 0.578 443 H N 0.000 118.964 119.070 -0.177 0.000 2.539 443 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 443 H CA 0.000 55.952 56.048 -0.161 0.000 1.023 443 H CB 0.000 29.589 29.762 -0.288 0.000 1.292 443 H HN 0.000 nan 8.280 nan 0.000 0.496