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 3hlz_1_A DATA FIRST_RESID 2 DATA SEQUENCE QGKKFISPGA WFSXNYPSDW NEFEDGEGSF LFYNPDVWTG NFRISAFKGN DATA SEQUENCE ASYGKDAIRQ ELKENDSASL VKIGTWDCAY SKEXFQEEGT YYTSHLWITG DATA SEQUENCE TGNIAFECSF TVPKGGSAKE AEEVIATLEA RKEGEKYPAE LIPVRLSEIY DATA SEQUENCE QINEGYEWVV STVKQELKKD FQGVEEDLEK IQQVIDSGKI SPKKKDEWLA DATA SEQUENCE IGITVCAILT NEVEGXEWKT LIDGNREVPV LEYQGRTIDP XKIAWSKVKA DATA SEQUENCE GQPCNIAEAY QSAIDHH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.883 176.000 -0.195 0.000 1.003 2 Q CA 0.000 55.719 55.803 -0.139 0.000 1.022 2 Q CB 0.000 28.671 28.738 -0.112 0.000 1.108 3 G N 0.458 109.128 108.800 -0.218 0.000 2.542 3 G HA2 -0.117 3.844 3.960 0.002 0.000 0.235 3 G HA3 -0.117 3.844 3.960 0.002 0.000 0.235 3 G C -0.310 174.386 174.900 -0.341 0.000 1.286 3 G CA -0.076 44.836 45.100 -0.314 0.000 0.904 3 G HN 0.776 nan 8.290 nan 0.000 0.577 4 K N 0.293 120.358 120.400 -0.558 0.000 2.270 4 K HA 0.526 4.847 4.320 0.002 0.000 0.255 4 K C -0.030 176.288 176.600 -0.470 0.000 0.936 4 K CA -0.740 55.218 56.287 -0.548 0.000 0.809 4 K CB 2.177 34.166 32.500 -0.852 0.000 1.131 4 K HN 0.584 nan 8.250 nan 0.000 0.427 5 K N 2.701 122.981 120.400 -0.200 0.000 2.205 5 K HA 0.250 4.571 4.320 0.002 0.000 0.279 5 K C -1.331 175.331 176.600 0.103 0.000 1.027 5 K CA -0.389 55.863 56.287 -0.058 0.000 0.932 5 K CB 0.526 32.996 32.500 -0.049 0.000 1.032 5 K HN 0.421 nan 8.250 nan 0.000 0.466 6 F N 5.589 125.552 119.950 0.022 0.000 2.507 6 F HA 0.493 5.021 4.527 0.001 0.000 0.325 6 F C -1.129 174.631 175.800 -0.067 0.000 1.116 6 F CA -0.830 57.199 58.000 0.048 0.000 0.930 6 F CB 0.933 40.018 39.000 0.141 0.000 1.146 6 F HN 0.339 nan 8.300 nan 0.000 0.447 7 I N 5.172 125.301 120.570 -0.734 0.000 2.406 7 I HA 0.313 4.484 4.170 0.002 0.000 0.290 7 I C -0.097 175.300 176.117 -1.200 0.000 0.999 7 I CA -0.783 60.098 61.300 -0.699 0.000 1.124 7 I CB 2.047 39.805 38.000 -0.403 0.000 1.289 7 I HN 0.691 nan 8.210 nan 0.000 0.441 8 S N 6.106 121.126 115.700 -1.133 0.000 2.624 8 S HA 0.439 4.910 4.470 0.002 0.000 0.263 8 S C -2.572 171.626 174.600 -0.670 0.000 1.287 8 S CA -1.159 56.358 58.200 -1.137 0.000 0.990 8 S CB 0.588 62.867 63.200 -1.536 0.000 0.950 8 S HN 0.279 nan 8.310 nan 0.000 0.561 9 P HA 0.242 nan 4.420 nan 0.000 0.264 9 P C 0.962 177.981 177.300 -0.469 0.000 1.193 9 P CA 1.391 64.277 63.100 -0.356 0.000 0.763 9 P CB 0.125 31.692 31.700 -0.222 0.000 0.810 10 G N 3.765 112.392 108.800 -0.288 0.000 2.184 10 G HA2 -0.186 3.775 3.960 0.002 0.000 0.264 10 G HA3 -0.186 3.775 3.960 0.002 0.000 0.264 10 G C 0.665 175.559 174.900 -0.009 0.000 0.975 10 G CA 0.449 45.458 45.100 -0.152 0.000 0.642 10 G HN 0.938 nan 8.290 nan 0.000 0.536 11 A N -2.222 120.508 122.820 -0.150 0.000 2.745 11 A HA -0.189 4.131 4.320 0.002 0.000 0.296 11 A C 1.411 179.047 177.584 0.086 0.000 1.500 11 A CA 2.028 53.989 52.037 -0.127 0.000 0.766 11 A CB -2.024 16.893 19.000 -0.138 0.000 1.030 11 A HN 1.392 nan 8.150 nan 0.000 0.489 12 W N -0.823 120.419 121.300 -0.097 0.000 2.363 12 W HA 0.277 4.937 4.660 0.002 0.000 0.296 12 W C 1.087 177.756 176.519 0.250 0.000 1.212 12 W CA 1.868 59.266 57.345 0.089 0.000 1.260 12 W CB -0.614 28.970 29.460 0.206 0.000 1.131 12 W HN 0.924 nan 8.180 nan 0.000 0.530 13 F N -1.962 118.187 119.950 0.332 0.000 2.662 13 F HA 0.693 5.221 4.527 0.002 0.000 0.312 13 F C -0.195 175.674 175.800 0.116 0.000 1.113 13 F CA -1.708 56.454 58.000 0.270 0.000 0.951 13 F CB 0.811 40.079 39.000 0.447 0.000 1.344 13 F HN -0.253 nan 8.300 nan 0.000 0.462 17 Y N -1.192 118.874 120.300 -0.389 0.000 2.581 17 Y HA 0.852 5.403 4.550 0.002 0.000 0.345 17 Y C -3.071 172.456 175.900 -0.621 0.000 1.036 17 Y CA -2.737 54.988 58.100 -0.625 0.000 1.042 17 Y CB 0.767 38.827 38.460 -0.666 0.000 1.289 17 Y HN 0.311 nan 8.280 nan 0.000 0.471 18 P HA 0.090 nan 4.420 nan 0.000 0.265 18 P C 0.391 177.448 177.300 -0.405 0.000 1.193 18 P CA 0.531 63.203 63.100 -0.714 0.000 0.765 18 P CB 1.097 32.135 31.700 -1.102 0.000 0.823 19 S N 1.445 116.975 115.700 -0.282 0.000 2.419 19 S HA -0.159 4.312 4.470 0.002 0.000 0.235 19 S C 1.072 175.691 174.600 0.033 0.000 1.019 19 S CA 1.495 59.608 58.200 -0.145 0.000 0.982 19 S CB -0.588 62.541 63.200 -0.117 0.000 0.789 19 S HN 0.567 nan 8.310 nan 0.000 0.490 20 D N -0.434 120.013 120.400 0.078 0.000 2.363 20 D HA 0.031 4.672 4.640 0.002 0.000 0.220 20 D C -0.034 176.551 176.300 0.474 0.000 0.994 20 D CA 0.255 54.395 54.000 0.233 0.000 0.890 20 D CB 0.051 40.983 40.800 0.220 0.000 0.906 20 D HN 0.354 nan 8.370 nan 0.000 0.530 21 W N 1.489 122.947 121.300 0.263 0.000 2.237 21 W HA 0.355 5.016 4.660 0.001 0.000 0.335 21 W C 0.632 177.360 176.519 0.347 0.000 1.230 21 W CA -0.694 56.862 57.345 0.351 0.000 1.253 21 W CB 0.030 29.741 29.460 0.418 0.000 1.129 21 W HN -0.273 nan 8.180 nan 0.000 0.590 22 N N 0.579 119.537 118.700 0.430 0.000 2.381 22 N HA 0.203 4.944 4.740 0.002 0.000 0.294 22 N C -1.116 174.280 175.510 -0.191 0.000 1.216 22 N CA -0.924 52.174 53.050 0.080 0.000 0.803 22 N CB 1.672 40.023 38.487 -0.227 0.000 1.372 22 N HN 0.387 nan 8.380 nan 0.000 0.500 23 E N 0.495 120.423 120.200 -0.453 0.000 2.231 23 E HA 0.448 4.799 4.350 0.002 0.000 0.277 23 E C -1.123 174.881 176.600 -0.992 0.000 0.999 23 E CA -0.210 55.760 56.400 -0.716 0.000 0.827 23 E CB 0.631 30.023 29.700 -0.513 0.000 1.101 23 E HN 0.296 nan 8.360 nan 0.000 0.393 24 F N 1.210 120.924 119.950 -0.393 0.000 2.640 24 F HA 0.232 4.759 4.527 0.001 0.000 0.324 24 F C -0.057 175.653 175.800 -0.150 0.000 1.077 24 F CA -1.090 56.780 58.000 -0.216 0.000 0.965 24 F CB 1.341 40.250 39.000 -0.153 0.000 1.351 24 F HN 0.369 nan 8.300 nan 0.000 0.487 25 E N 0.732 121.029 120.200 0.161 0.000 2.344 25 E HA 0.111 4.462 4.350 0.002 0.000 0.270 25 E C -0.665 175.966 176.600 0.052 0.000 1.021 25 E CA 0.543 57.005 56.400 0.102 0.000 0.887 25 E CB 0.680 30.480 29.700 0.168 0.000 0.997 25 E HN 0.558 nan 8.360 nan 0.000 0.429 26 D N 2.809 123.199 120.400 -0.017 0.000 2.527 26 D HA 0.282 4.923 4.640 0.002 0.000 0.224 26 D C -0.152 176.105 176.300 -0.071 0.000 1.217 26 D CA 0.885 54.859 54.000 -0.043 0.000 0.819 26 D CB 0.160 40.922 40.800 -0.064 0.000 1.061 26 D HN 0.666 nan 8.370 nan 0.000 0.515 27 G N 1.205 109.966 108.800 -0.064 0.000 2.712 27 G HA2 -0.179 3.782 3.960 0.002 0.000 0.683 27 G HA3 -0.179 3.782 3.960 0.002 0.000 0.683 27 G C -0.418 174.412 174.900 -0.116 0.000 1.320 27 G CA -0.406 44.651 45.100 -0.072 0.000 0.847 27 G HN 0.340 nan 8.290 nan 0.000 0.553 28 E N 0.202 120.352 120.200 -0.083 0.000 2.480 28 E HA 0.365 4.716 4.350 0.002 0.000 0.258 28 E C 1.302 177.835 176.600 -0.111 0.000 0.984 28 E CA 0.433 56.783 56.400 -0.082 0.000 0.930 28 E CB 0.330 30.009 29.700 -0.034 0.000 0.936 28 E HN 2.580 nan 8.360 nan 0.000 0.466 29 G N 2.261 110.958 108.800 -0.172 0.000 2.184 29 G HA2 -0.324 3.637 3.960 0.002 0.000 0.264 29 G HA3 -0.324 3.637 3.960 0.002 0.000 0.264 29 G C 0.176 174.932 174.900 -0.239 0.000 0.975 29 G CA 0.384 45.407 45.100 -0.128 0.000 0.642 29 G HN 0.774 nan 8.290 nan 0.000 0.536 30 S N -0.951 114.448 115.700 -0.501 0.000 2.568 30 S HA 0.878 5.349 4.470 0.002 0.000 0.293 30 S C -1.189 172.918 174.600 -0.820 0.000 1.089 30 S CA -0.678 57.276 58.200 -0.410 0.000 0.945 30 S CB 1.037 64.147 63.200 -0.151 0.000 1.077 30 S HN 0.553 nan 8.310 nan 0.000 0.485 31 F N 2.400 122.413 119.950 0.105 0.000 2.547 31 F HA 0.642 5.170 4.527 0.001 0.000 0.316 31 F C -0.589 175.165 175.800 -0.077 0.000 1.121 31 F CA -0.843 57.141 58.000 -0.026 0.000 0.911 31 F CB 1.810 40.850 39.000 0.066 0.000 1.179 31 F HN 0.417 nan 8.300 nan 0.000 0.443 32 L N 3.962 125.063 121.223 -0.203 0.000 2.365 32 L HA 0.826 5.167 4.340 0.002 0.000 0.273 32 L C -1.875 174.732 176.870 -0.439 0.000 1.000 32 L CA -0.615 54.175 54.840 -0.083 0.000 0.819 32 L CB 1.143 43.234 42.059 0.053 0.000 1.284 32 L HN 0.433 nan 8.230 nan 0.000 0.418 33 F N 5.338 125.394 119.950 0.178 0.000 2.578 33 F HA 0.724 5.252 4.527 0.002 0.000 0.311 33 F C -0.769 175.035 175.800 0.007 0.000 1.094 33 F CA -0.600 57.438 58.000 0.063 0.000 0.923 33 F CB 1.759 40.739 39.000 -0.033 0.000 1.230 33 F HN 0.561 nan 8.300 nan 0.000 0.450 34 Y N -0.396 119.996 120.300 0.154 0.000 2.713 34 Y HA 0.460 5.011 4.550 0.001 0.000 0.335 34 Y C -1.680 174.321 175.900 0.168 0.000 1.222 34 Y CA -1.623 56.396 58.100 -0.135 0.000 1.061 34 Y CB 0.949 39.492 38.460 0.139 0.000 1.314 34 Y HN 0.517 nan 8.280 nan 0.000 0.453 35 N N 3.327 122.267 118.700 0.400 0.000 2.408 35 N HA 0.302 5.043 4.740 0.002 0.000 0.257 35 N C -2.038 173.833 175.510 0.601 0.000 1.064 35 N CA -2.383 50.979 53.050 0.520 0.000 0.952 35 N CB 1.308 40.097 38.487 0.503 0.000 1.093 35 N HN 0.601 nan 8.380 nan 0.000 0.490 36 P HA 0.034 nan 4.420 nan 0.000 0.245 36 P C 0.301 177.773 177.300 0.287 0.000 1.206 36 P CA 0.389 63.737 63.100 0.413 0.000 0.781 36 P CB 0.776 32.692 31.700 0.359 0.000 0.994 37 D N 0.459 121.026 120.400 0.279 0.000 2.429 37 D HA -0.023 4.618 4.640 0.002 0.000 0.242 37 D C 0.095 176.523 176.300 0.214 0.000 1.076 37 D CA 0.894 55.021 54.000 0.211 0.000 0.955 37 D CB -0.078 40.836 40.800 0.189 0.000 1.076 37 D HN -0.201 nan 8.370 nan 0.000 0.448 38 V N 1.687 121.746 119.914 0.241 0.000 2.293 38 V HA 0.226 4.347 4.120 0.002 0.000 0.275 38 V C -0.763 175.522 176.094 0.317 0.000 1.021 38 V CA -0.926 61.518 62.300 0.240 0.000 0.815 38 V CB 0.804 32.736 31.823 0.182 0.000 1.025 38 V HN 0.277 nan 8.190 nan 0.000 0.448 39 W N 4.954 126.322 121.300 0.114 0.000 2.210 39 W HA 0.375 5.036 4.660 0.002 0.000 0.330 39 W C 1.191 177.775 176.519 0.108 0.000 1.334 39 W CA 0.437 57.840 57.345 0.097 0.000 1.227 39 W CB 1.227 30.686 29.460 -0.002 0.000 1.178 39 W HN 0.683 nan 8.180 nan 0.000 0.560 40 T N 2.427 116.757 114.554 -0.373 0.000 3.111 40 T HA 0.531 4.882 4.350 0.002 0.000 0.284 40 T C 0.344 174.595 174.700 -0.749 0.000 0.983 40 T CA 0.210 62.104 62.100 -0.344 0.000 0.900 40 T CB -0.471 68.467 68.868 0.116 0.000 1.132 40 T HN 1.258 nan 8.240 nan 0.000 0.531 41 G N 1.216 109.010 108.800 -1.676 0.000 2.375 41 G HA2 0.147 4.108 3.960 0.002 0.000 0.663 41 G HA3 0.147 4.108 3.960 0.002 0.000 0.663 41 G C -1.927 172.656 174.900 -0.530 0.000 1.391 41 G CA -1.198 43.017 45.100 -1.473 0.000 0.949 41 G HN 0.244 nan 8.290 nan 0.000 0.646 42 N N -0.016 118.590 118.700 -0.156 0.000 2.457 42 N HA 0.527 5.268 4.740 0.002 0.000 0.250 42 N C -1.021 174.702 175.510 0.355 0.000 0.982 42 N CA -0.278 52.892 53.050 0.200 0.000 0.941 42 N CB 1.381 39.990 38.487 0.204 0.000 1.120 42 N HN 0.452 nan 8.380 nan 0.000 0.505 43 F N 2.628 122.751 119.950 0.287 0.000 2.410 43 F HA 0.433 4.961 4.527 0.001 0.000 0.349 43 F C 0.182 176.188 175.800 0.344 0.000 1.117 43 F CA -0.582 57.654 58.000 0.392 0.000 1.104 43 F CB 0.716 39.837 39.000 0.201 0.000 1.122 43 F HN 0.196 nan 8.300 nan 0.000 0.483 44 R N 6.664 126.994 120.500 -0.284 0.000 2.750 44 R HA 0.713 5.054 4.340 0.002 0.000 0.281 44 R C -1.602 174.500 176.300 -0.330 0.000 0.972 44 R CA -1.128 54.900 56.100 -0.119 0.000 0.912 44 R CB 2.661 32.954 30.300 -0.012 0.000 1.187 44 R HN 0.800 nan 8.270 nan 0.000 0.464 45 I N 0.332 120.929 120.570 0.046 0.000 2.722 45 I HA 0.441 4.612 4.170 0.002 0.000 0.295 45 I C -1.366 174.940 176.117 0.314 0.000 1.161 45 I CA -0.271 61.095 61.300 0.110 0.000 1.032 45 I CB 2.427 40.525 38.000 0.163 0.000 1.244 45 I HN 0.548 nan 8.210 nan 0.000 0.421 46 S N 4.796 120.651 115.700 0.257 0.000 2.540 46 S HA 0.897 5.368 4.470 0.002 0.000 0.275 46 S C -1.010 173.790 174.600 0.334 0.000 1.123 46 S CA -0.553 57.842 58.200 0.324 0.000 0.907 46 S CB 1.902 65.218 63.200 0.193 0.000 1.081 46 S HN 0.800 nan 8.310 nan 0.000 0.476 47 A N 1.896 124.987 122.820 0.451 0.000 2.380 47 A HA 0.949 5.270 4.320 0.002 0.000 0.315 47 A C -1.562 176.337 177.584 0.526 0.000 1.101 47 A CA -0.591 51.651 52.037 0.342 0.000 0.771 47 A CB 1.110 20.369 19.000 0.431 0.000 1.287 47 A HN 0.737 nan 8.150 nan 0.000 0.436 48 F N 0.335 120.403 119.950 0.196 0.000 2.608 48 F HA 0.552 5.080 4.527 0.001 0.000 0.309 48 F C -0.601 175.161 175.800 -0.063 0.000 1.103 48 F CA -0.376 57.753 58.000 0.215 0.000 0.954 48 F CB 1.940 41.070 39.000 0.217 0.000 1.267 48 F HN 0.543 nan 8.300 nan 0.000 0.444 49 K N 3.142 123.083 120.400 -0.765 0.000 2.207 49 K HA 0.791 5.112 4.320 0.002 0.000 0.255 49 K C -0.253 175.790 176.600 -0.927 0.000 0.941 49 K CA -0.695 55.124 56.287 -0.781 0.000 0.825 49 K CB 2.059 34.026 32.500 -0.888 0.000 1.119 49 K HN 0.830 nan 8.250 nan 0.000 0.430 50 G N 1.099 109.402 108.800 -0.828 0.000 3.100 50 G HA2 0.104 4.065 3.960 0.002 0.000 0.174 50 G HA3 0.104 4.065 3.960 0.002 0.000 0.174 50 G C -0.803 173.953 174.900 -0.240 0.000 1.136 50 G CA -0.445 44.254 45.100 -0.668 0.000 0.881 50 G HN 0.650 nan 8.290 nan 0.000 0.616 51 N N 0.212 118.894 118.700 -0.029 0.000 2.322 51 N HA 0.404 5.145 4.740 0.002 0.000 0.270 51 N C 1.430 176.981 175.510 0.070 0.000 1.286 51 N CA 0.427 53.501 53.050 0.041 0.000 0.948 51 N CB 0.679 39.218 38.487 0.088 0.000 1.164 51 N HN 0.631 nan 8.380 nan 0.000 0.551 52 A N -0.466 122.386 122.820 0.054 0.000 2.019 52 A HA -0.112 4.209 4.320 0.002 0.000 0.219 52 A C 1.747 179.378 177.584 0.078 0.000 1.164 52 A CA 1.864 53.930 52.037 0.048 0.000 0.644 52 A CB -0.971 18.049 19.000 0.034 0.000 0.805 52 A HN 0.828 nan 8.150 nan 0.000 0.449 53 S N -2.553 113.208 115.700 0.102 0.000 2.572 53 S HA 0.121 4.592 4.470 0.002 0.000 0.228 53 S C 1.245 175.926 174.600 0.135 0.000 0.963 53 S CA 0.054 58.314 58.200 0.100 0.000 0.939 53 S CB -0.632 62.611 63.200 0.071 0.000 0.804 53 S HN 0.471 nan 8.310 nan 0.000 0.480 54 Y N 3.005 123.327 120.300 0.037 0.000 2.165 54 Y HA -0.000 4.551 4.550 0.002 0.000 0.286 54 Y C 2.310 178.244 175.900 0.057 0.000 1.155 54 Y CA 1.564 59.694 58.100 0.049 0.000 1.164 54 Y CB -0.866 37.626 38.460 0.053 0.000 0.978 54 Y HN 0.386 nan 8.280 nan 0.000 0.513 55 G N -0.476 108.417 108.800 0.156 0.000 2.414 55 G HA2 -0.271 3.690 3.960 0.002 0.000 0.215 55 G HA3 -0.271 3.690 3.960 0.002 0.000 0.215 55 G C 1.724 176.670 174.900 0.077 0.000 1.188 55 G CA 0.858 46.027 45.100 0.116 0.000 0.783 55 G HN 0.342 nan 8.290 nan 0.000 0.537 56 K N 0.085 120.535 120.400 0.083 0.000 2.097 56 K HA -0.099 4.222 4.320 0.002 0.000 0.205 56 K C 2.031 178.645 176.600 0.023 0.000 1.050 56 K CA 1.319 57.647 56.287 0.068 0.000 0.938 56 K CB -0.070 32.471 32.500 0.068 0.000 0.718 56 K HN 0.103 nan 8.250 nan 0.000 0.442 57 D N 0.404 120.798 120.400 -0.010 0.000 2.149 57 D HA -0.154 4.487 4.640 0.002 0.000 0.198 57 D C 1.689 177.932 176.300 -0.094 0.000 0.990 57 D CA 1.288 55.259 54.000 -0.048 0.000 0.839 57 D CB -0.148 40.615 40.800 -0.061 0.000 0.948 57 D HN 0.307 nan 8.370 nan 0.000 0.460 58 A N 0.558 123.285 122.820 -0.156 0.000 1.898 58 A HA -0.127 4.194 4.320 0.002 0.000 0.216 58 A C 2.369 179.927 177.584 -0.043 0.000 1.181 58 A CA 0.853 52.795 52.037 -0.159 0.000 0.620 58 A CB -0.671 18.203 19.000 -0.211 0.000 0.819 58 A HN 0.190 nan 8.150 nan 0.000 0.442 59 I N -0.767 119.810 120.570 0.012 0.000 2.127 59 I HA -0.299 3.872 4.170 0.002 0.000 0.241 59 I C 2.789 178.926 176.117 0.034 0.000 1.075 59 I CA 1.587 62.920 61.300 0.055 0.000 1.334 59 I CB -0.381 37.677 38.000 0.098 0.000 1.040 59 I HN 0.278 nan 8.210 nan 0.000 0.405 60 R N 0.149 120.660 120.500 0.020 0.000 2.092 60 R HA -0.211 4.130 4.340 0.002 0.000 0.231 60 R C 2.297 178.596 176.300 -0.001 0.000 1.119 60 R CA 1.340 57.449 56.100 0.014 0.000 0.970 60 R CB -0.382 29.925 30.300 0.013 0.000 0.864 60 R HN 0.334 nan 8.270 nan 0.000 0.440 61 Q N 1.424 121.212 119.800 -0.020 0.000 2.061 61 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 61 Q C 1.832 177.818 176.000 -0.023 0.000 0.984 61 Q CA 2.001 57.786 55.803 -0.030 0.000 0.846 61 Q CB -0.127 28.577 28.738 -0.057 0.000 0.902 61 Q HN 0.181 nan 8.270 nan 0.000 0.421 62 E N -0.254 119.937 120.200 -0.016 0.000 2.077 62 E HA -0.134 4.217 4.350 0.002 0.000 0.193 62 E C 1.857 178.453 176.600 -0.007 0.000 0.989 62 E CA 1.427 57.819 56.400 -0.012 0.000 0.800 62 E CB -0.414 29.288 29.700 0.003 0.000 0.746 62 E HN 0.513 nan 8.360 nan 0.000 0.452 63 L N 0.426 121.653 121.223 0.007 0.000 2.083 63 L HA -0.174 4.167 4.340 0.002 0.000 0.209 63 L C 2.715 179.585 176.870 -0.000 0.000 1.083 63 L CA 1.680 56.526 54.840 0.010 0.000 0.752 63 L CB -0.518 41.556 42.059 0.025 0.000 0.899 63 L HN 0.171 nan 8.230 nan 0.000 0.433 64 K N 0.945 121.344 120.400 -0.003 0.000 2.025 64 K HA -0.220 4.101 4.320 0.002 0.000 0.207 64 K C 2.024 178.616 176.600 -0.013 0.000 1.049 64 K CA 1.806 58.089 56.287 -0.006 0.000 0.933 64 K CB 0.005 32.501 32.500 -0.007 0.000 0.714 64 K HN 0.491 nan 8.250 nan 0.000 0.438 65 E N -0.262 119.927 120.200 -0.019 0.000 2.285 65 E HA -0.123 4.228 4.350 0.002 0.000 0.194 65 E C 0.219 176.801 176.600 -0.029 0.000 0.997 65 E CA 0.540 56.926 56.400 -0.024 0.000 0.845 65 E CB 0.016 29.699 29.700 -0.029 0.000 0.782 65 E HN 0.036 nan 8.360 nan 0.000 0.491 66 N N 0.859 119.540 118.700 -0.031 0.000 2.564 66 N HA 0.052 4.793 4.740 0.002 0.000 0.248 66 N C -0.720 174.769 175.510 -0.036 0.000 0.986 66 N CA -0.428 52.597 53.050 -0.042 0.000 0.921 66 N CB 1.460 39.913 38.487 -0.056 0.000 1.136 66 N HN -0.042 nan 8.380 nan 0.000 0.509 67 D N 0.537 120.917 120.400 -0.033 0.000 2.264 67 D HA -0.115 4.526 4.640 0.002 0.000 0.208 67 D C 1.320 177.601 176.300 -0.032 0.000 0.966 67 D CA 0.990 54.975 54.000 -0.025 0.000 0.864 67 D CB 0.187 40.974 40.800 -0.021 0.000 0.933 67 D HN 0.628 nan 8.370 nan 0.000 0.499 68 S N -0.635 115.034 115.700 -0.050 0.000 2.593 68 S HA 0.320 4.791 4.470 0.002 0.000 0.217 68 S C 0.888 175.435 174.600 -0.089 0.000 0.966 68 S CA -0.406 57.754 58.200 -0.067 0.000 0.914 68 S CB 0.164 63.313 63.200 -0.086 0.000 0.776 68 S HN 0.148 nan 8.310 nan 0.000 0.523 69 A N 1.964 124.740 122.820 -0.073 0.000 2.354 69 A HA 0.688 5.009 4.320 0.002 0.000 0.269 69 A C 0.427 178.009 177.584 -0.004 0.000 1.109 69 A CA -0.294 51.703 52.037 -0.066 0.000 0.800 69 A CB 0.607 19.579 19.000 -0.047 0.000 1.045 69 A HN 0.744 nan 8.150 nan 0.000 0.489 70 S N 1.360 117.084 115.700 0.041 0.000 2.632 70 S HA 0.660 5.131 4.470 0.002 0.000 0.289 70 S C -0.843 173.838 174.600 0.134 0.000 1.115 70 S CA -0.736 57.514 58.200 0.084 0.000 0.889 70 S CB 1.156 64.412 63.200 0.094 0.000 1.116 70 S HN 0.967 nan 8.310 nan 0.000 0.486 71 L N 2.940 124.235 121.223 0.119 0.000 2.281 71 L HA 0.652 4.993 4.340 0.002 0.000 0.285 71 L C -0.391 176.568 176.870 0.148 0.000 1.074 71 L CA -0.079 54.842 54.840 0.136 0.000 0.817 71 L CB 0.774 42.896 42.059 0.104 0.000 1.168 71 L HN 0.779 nan 8.230 nan 0.000 0.434 72 V N 2.170 122.196 119.914 0.186 0.000 3.001 72 V HA 0.736 4.857 4.120 0.002 0.000 0.314 72 V C -0.682 175.509 176.094 0.162 0.000 1.099 72 V CA -1.099 61.298 62.300 0.161 0.000 0.989 72 V CB 1.890 33.814 31.823 0.167 0.000 1.040 72 V HN 0.715 nan 8.190 nan 0.000 0.434 73 K N 2.802 123.273 120.400 0.118 0.000 2.265 73 K HA 0.743 5.064 4.320 0.002 0.000 0.267 73 K C -1.219 175.434 176.600 0.088 0.000 0.994 73 K CA -0.554 55.796 56.287 0.106 0.000 0.860 73 K CB 0.930 33.469 32.500 0.065 0.000 1.099 73 K HN 0.833 nan 8.250 nan 0.000 0.448 74 I N 4.844 125.482 120.570 0.114 0.000 2.468 74 I HA 0.363 4.534 4.170 0.002 0.000 0.285 74 I C 0.866 177.048 176.117 0.108 0.000 1.039 74 I CA -0.543 60.799 61.300 0.071 0.000 1.074 74 I CB 1.568 39.577 38.000 0.015 0.000 1.228 74 I HN 0.911 nan 8.210 nan 0.000 0.436 75 G N 4.944 113.766 108.800 0.037 0.000 2.660 75 G HA2 -0.406 3.555 3.960 0.002 0.000 0.321 75 G HA3 -0.406 3.555 3.960 0.002 0.000 0.321 75 G C 0.889 175.743 174.900 -0.076 0.000 1.246 75 G CA 0.988 46.087 45.100 -0.002 0.000 1.000 75 G HN 0.739 nan 8.290 nan 0.000 0.550 76 T N -2.540 111.867 114.554 -0.244 0.000 3.129 76 T HA 0.311 4.662 4.350 0.002 0.000 0.251 76 T C 0.550 174.974 174.700 -0.460 0.000 1.117 76 T CA 0.758 62.614 62.100 -0.406 0.000 1.034 76 T CB -0.050 68.462 68.868 -0.594 0.000 0.968 76 T HN 0.492 nan 8.240 nan 0.000 0.526 77 W N 2.289 123.592 121.300 0.005 0.000 2.361 77 W HA 0.510 5.171 4.660 0.002 0.000 0.309 77 W C -0.718 175.834 176.519 0.054 0.000 1.122 77 W CA -1.177 56.186 57.345 0.030 0.000 1.208 77 W CB 0.676 30.137 29.460 0.002 0.000 1.246 77 W HN -0.024 nan 8.180 nan 0.000 0.490 78 D N 3.048 123.623 120.400 0.292 0.000 2.316 78 D HA 0.216 4.857 4.640 0.002 0.000 0.245 78 D C -0.599 175.871 176.300 0.284 0.000 1.171 78 D CA 0.054 54.191 54.000 0.229 0.000 0.856 78 D CB 0.807 41.708 40.800 0.168 0.000 1.090 78 D HN 0.190 nan 8.370 nan 0.000 0.476 79 C N 2.127 121.596 119.300 0.281 0.000 2.379 79 C HA 0.679 5.140 4.460 0.002 0.000 0.323 79 C C 0.674 175.836 174.990 0.286 0.000 1.262 79 C CA -0.934 58.279 59.018 0.325 0.000 1.581 79 C CB 0.848 28.857 27.740 0.448 0.000 2.221 79 C HN 0.665 nan 8.230 nan 0.000 0.497 80 A N 3.093 126.055 122.820 0.237 0.000 2.343 80 A HA 0.497 4.817 4.320 0.002 0.000 0.305 80 A C -0.875 176.813 177.584 0.174 0.000 1.308 80 A CA 0.043 52.182 52.037 0.170 0.000 0.949 80 A CB -0.148 18.913 19.000 0.103 0.000 1.148 80 A HN 0.865 nan 8.150 nan 0.000 0.545 81 Y N 3.282 123.588 120.300 0.010 0.000 2.352 81 Y HA 0.591 5.142 4.550 0.001 0.000 0.339 81 Y C 0.153 175.957 175.900 -0.161 0.000 0.992 81 Y CA -0.498 57.509 58.100 -0.155 0.000 1.100 81 Y CB 1.653 40.043 38.460 -0.116 0.000 1.192 81 Y HN 0.779 nan 8.280 nan 0.000 0.458 82 S N 5.512 120.597 115.700 -1.025 0.000 2.638 82 S HA 0.820 5.291 4.470 0.002 0.000 0.274 82 S C -1.739 172.289 174.600 -0.953 0.000 1.157 82 S CA -1.143 56.541 58.200 -0.859 0.000 0.826 82 S CB 2.516 65.478 63.200 -0.396 0.000 1.139 82 S HN 0.788 nan 8.310 nan 0.000 0.474 83 K N 0.377 120.410 120.400 -0.611 0.000 2.532 83 K HA 0.706 5.027 4.320 0.002 0.000 0.265 83 K C -1.229 175.204 176.600 -0.278 0.000 0.948 83 K CA -0.512 55.485 56.287 -0.483 0.000 0.842 83 K CB 2.377 34.535 32.500 -0.571 0.000 1.392 83 K HN 0.862 nan 8.250 nan 0.000 0.436 87 Q N 1.231 121.098 119.800 0.112 0.000 2.337 87 Q HA 0.579 4.920 4.340 0.002 0.000 0.270 87 Q C -1.843 174.198 176.000 0.070 0.000 1.043 87 Q CA -0.538 55.155 55.803 -0.184 0.000 0.794 87 Q CB 2.358 30.863 28.738 -0.388 0.000 1.281 87 Q HN 0.762 nan 8.270 nan 0.000 0.446 88 E N 3.163 123.413 120.200 0.083 0.000 2.263 88 E HA 0.167 4.518 4.350 0.002 0.000 0.268 88 E C -1.057 175.581 176.600 0.063 0.000 0.884 88 E CA -0.199 56.291 56.400 0.149 0.000 0.766 88 E CB 1.627 31.493 29.700 0.275 0.000 1.196 88 E HN 0.909 nan 8.360 nan 0.000 0.416 89 E N 1.880 122.080 120.200 -0.000 0.000 2.586 89 E HA -0.341 4.009 4.350 0.002 0.000 0.259 89 E C 0.821 177.375 176.600 -0.077 0.000 1.107 89 E CA 0.834 57.216 56.400 -0.030 0.000 0.754 89 E CB -1.521 28.172 29.700 -0.012 0.000 1.335 89 E HN 1.358 nan 8.360 nan 0.000 0.411 90 G N -1.029 107.686 108.800 -0.141 0.000 2.176 90 G HA2 -0.326 3.635 3.960 0.002 0.000 0.253 90 G HA3 -0.326 3.635 3.960 0.002 0.000 0.253 90 G C 0.311 175.007 174.900 -0.340 0.000 0.979 90 G CA 0.617 45.589 45.100 -0.213 0.000 0.641 90 G HN 0.287 nan 8.290 nan 0.000 0.530 91 T N 0.444 114.785 114.554 -0.355 0.000 2.859 91 T HA 0.603 4.954 4.350 0.002 0.000 0.281 91 T C -0.677 173.548 174.700 -0.791 0.000 1.005 91 T CA -0.292 61.515 62.100 -0.488 0.000 1.025 91 T CB 1.421 70.031 68.868 -0.429 0.000 0.977 91 T HN 0.192 nan 8.240 nan 0.000 0.458 92 Y N 1.717 121.673 120.300 -0.572 0.000 2.320 92 Y HA 0.527 5.078 4.550 0.002 0.000 0.334 92 Y C -0.348 175.075 175.900 -0.795 0.000 1.055 92 Y CA -0.550 57.223 58.100 -0.545 0.000 1.143 92 Y CB 0.724 39.003 38.460 -0.301 0.000 1.193 92 Y HN 0.566 nan 8.280 nan 0.000 0.477 93 Y N -0.176 119.907 120.300 -0.362 0.000 2.570 93 Y HA 0.605 5.156 4.550 0.002 0.000 0.345 93 Y C -0.155 175.536 175.900 -0.348 0.000 1.014 93 Y CA -1.305 56.532 58.100 -0.439 0.000 1.063 93 Y CB 2.100 40.081 38.460 -0.798 0.000 1.272 93 Y HN 0.344 nan 8.280 nan 0.000 0.477 94 T N 0.982 115.552 114.554 0.026 0.000 2.792 94 T HA 0.415 4.766 4.350 0.002 0.000 0.280 94 T C -0.690 174.062 174.700 0.087 0.000 0.990 94 T CA -0.813 61.294 62.100 0.012 0.000 0.960 94 T CB 1.060 69.882 68.868 -0.077 0.000 0.939 94 T HN 0.475 nan 8.240 nan 0.000 0.439 95 S N 3.231 119.005 115.700 0.123 0.000 2.422 95 S HA 0.335 4.806 4.470 0.002 0.000 0.308 95 S C -0.343 174.173 174.600 -0.139 0.000 1.097 95 S CA -0.737 57.527 58.200 0.106 0.000 1.099 95 S CB 0.147 63.431 63.200 0.140 0.000 0.976 95 S HN 0.560 nan 8.310 nan 0.000 0.471 96 H N 2.491 121.582 119.070 0.036 0.000 2.473 96 H HA 0.485 5.042 4.556 0.001 0.000 0.327 96 H C -0.630 174.540 175.328 -0.263 0.000 1.105 96 H CA -0.560 55.372 56.048 -0.194 0.000 1.280 96 H CB 1.572 31.275 29.762 -0.098 0.000 1.450 96 H HN 0.316 nan 8.280 nan 0.000 0.492 97 L N 3.708 124.693 121.223 -0.397 0.000 2.410 97 L HA 0.352 4.693 4.340 0.002 0.000 0.270 97 L C -1.759 174.992 176.870 -0.199 0.000 0.983 97 L CA -0.559 54.184 54.840 -0.161 0.000 0.822 97 L CB 1.521 43.503 42.059 -0.129 0.000 1.285 97 L HN 0.567 nan 8.230 nan 0.000 0.409 98 W N 7.009 128.424 121.300 0.193 0.000 2.619 98 W HA 0.476 5.137 4.660 0.001 0.000 0.327 98 W C -0.992 175.588 176.519 0.101 0.000 1.027 98 W CA -0.739 56.721 57.345 0.192 0.000 1.233 98 W CB 2.043 31.606 29.460 0.171 0.000 1.370 98 W HN 0.230 nan 8.180 nan 0.000 0.453 99 I N 3.008 123.748 120.570 0.283 0.000 2.378 99 I HA 0.414 4.584 4.170 0.002 0.000 0.291 99 I C 0.369 176.613 176.117 0.211 0.000 0.992 99 I CA -0.058 61.358 61.300 0.194 0.000 1.154 99 I CB 1.379 39.444 38.000 0.109 0.000 1.315 99 I HN 0.281 nan 8.210 nan 0.000 0.448 100 T N 3.487 118.166 114.554 0.208 0.000 2.654 100 T HA 0.919 5.270 4.350 0.002 0.000 0.289 100 T C -0.644 174.243 174.700 0.311 0.000 1.062 100 T CA -0.227 62.026 62.100 0.256 0.000 1.041 100 T CB 2.132 71.147 68.868 0.246 0.000 1.417 100 T HN 0.981 nan 8.240 nan 0.000 0.510 101 G N -0.138 108.945 108.800 0.473 0.000 2.328 101 G HA2 0.468 4.429 3.960 0.002 0.000 0.299 101 G HA3 0.468 4.429 3.960 0.002 0.000 0.299 101 G C -1.178 174.055 174.900 0.556 0.000 1.435 101 G CA 0.278 45.657 45.100 0.465 0.000 0.865 101 G HN 0.835 nan 8.290 nan 0.000 0.601 102 T N -1.039 113.782 114.554 0.444 0.000 3.012 102 T HA 0.688 5.039 4.350 0.002 0.000 0.330 102 T C 1.010 175.829 174.700 0.200 0.000 1.321 102 T CA 1.543 63.825 62.100 0.303 0.000 1.067 102 T CB 0.863 69.906 68.868 0.292 0.000 1.235 102 T HN 2.724 nan 8.240 nan 0.000 0.479 103 G N 4.628 113.507 108.800 0.133 0.000 2.622 103 G HA2 -0.344 3.617 3.960 0.002 0.000 0.307 103 G HA3 -0.344 3.617 3.960 0.002 0.000 0.307 103 G C 0.648 175.608 174.900 0.101 0.000 1.226 103 G CA 0.861 46.017 45.100 0.093 0.000 0.997 103 G HN 1.328 nan 8.290 nan 0.000 0.551 104 N N 0.934 119.666 118.700 0.054 0.000 2.322 104 N HA 0.241 4.982 4.740 0.002 0.000 0.194 104 N C 0.543 176.057 175.510 0.008 0.000 1.126 104 N CA 0.734 53.804 53.050 0.033 0.000 0.845 104 N CB 0.596 39.039 38.487 -0.074 0.000 0.976 104 N HN 0.803 nan 8.380 nan 0.000 0.475 105 I N 0.362 120.950 120.570 0.030 0.000 2.465 105 I HA 0.619 4.790 4.170 0.002 0.000 0.291 105 I C -1.105 174.990 176.117 -0.036 0.000 1.014 105 I CA -0.902 60.348 61.300 -0.083 0.000 1.093 105 I CB 1.759 39.618 38.000 -0.236 0.000 1.267 105 I HN 0.062 nan 8.210 nan 0.000 0.431 106 A N 6.605 129.414 122.820 -0.017 0.000 2.355 106 A HA 0.828 5.149 4.320 0.002 0.000 0.324 106 A C -1.559 175.818 177.584 -0.345 0.000 1.117 106 A CA -0.360 51.644 52.037 -0.055 0.000 0.785 106 A CB 0.838 19.882 19.000 0.073 0.000 1.254 106 A HN 0.597 nan 8.150 nan 0.000 0.453 107 F N -0.029 119.944 119.950 0.039 0.000 2.546 107 F HA 0.582 5.110 4.527 0.002 0.000 0.320 107 F C 0.324 176.121 175.800 -0.005 0.000 1.076 107 F CA -0.368 57.606 58.000 -0.044 0.000 0.928 107 F CB 2.300 41.140 39.000 -0.266 0.000 1.189 107 F HN 0.664 nan 8.300 nan 0.000 0.465 108 E N 1.904 122.221 120.200 0.195 0.000 2.191 108 E HA 0.492 4.843 4.350 0.002 0.000 0.263 108 E C -1.773 174.893 176.600 0.110 0.000 0.881 108 E CA -0.496 55.989 56.400 0.141 0.000 0.757 108 E CB 1.641 31.400 29.700 0.097 0.000 1.147 108 E HN 0.755 nan 8.360 nan 0.000 0.414 109 C N 3.951 123.332 119.300 0.136 0.000 2.417 109 C HA 0.830 5.291 4.460 0.002 0.000 0.324 109 C C -0.594 174.536 174.990 0.234 0.000 1.240 109 C CA -0.139 58.912 59.018 0.055 0.000 1.632 109 C CB 0.345 28.132 27.740 0.079 0.000 2.241 109 C HN 0.798 nan 8.230 nan 0.000 0.499 110 S N 3.713 119.452 115.700 0.066 0.000 2.588 110 S HA 0.861 5.332 4.470 0.002 0.000 0.275 110 S C -1.242 173.600 174.600 0.403 0.000 1.130 110 S CA -0.521 57.856 58.200 0.295 0.000 0.855 110 S CB 1.753 65.043 63.200 0.149 0.000 1.116 110 S HN 0.796 nan 8.310 nan 0.000 0.472 111 F N 1.114 121.305 119.950 0.402 0.000 2.617 111 F HA 0.588 5.116 4.527 0.001 0.000 0.325 111 F C -0.944 175.079 175.800 0.372 0.000 1.179 111 F CA -0.237 58.010 58.000 0.412 0.000 0.965 111 F CB 1.985 41.349 39.000 0.607 0.000 1.232 111 F HN 0.747 nan 8.300 nan 0.000 0.461 112 T N 6.098 120.652 114.554 0.000 0.000 2.770 112 T HA 0.686 5.037 4.350 0.002 0.000 0.283 112 T C -0.682 173.881 174.700 -0.227 0.000 0.988 112 T CA -0.556 61.564 62.100 0.033 0.000 0.957 112 T CB 1.196 70.145 68.868 0.136 0.000 0.930 112 T HN 0.565 nan 8.240 nan 0.000 0.443 113 V N 1.247 121.091 119.914 -0.116 0.000 3.078 113 V HA 0.802 4.923 4.120 0.002 0.000 0.311 113 V C -3.087 173.045 176.094 0.063 0.000 1.138 113 V CA -3.423 58.704 62.300 -0.288 0.000 1.007 113 V CB 1.754 33.409 31.823 -0.280 0.000 1.045 113 V HN 0.456 nan 8.190 nan 0.000 0.432 114 P HA 0.145 nan 4.420 nan 0.000 0.269 114 P C -0.538 176.752 177.300 -0.015 0.000 1.209 114 P CA -0.165 62.962 63.100 0.045 0.000 0.776 114 P CB 0.310 32.028 31.700 0.031 0.000 0.876 115 K N 2.021 122.379 120.400 -0.069 0.000 2.504 115 K HA 0.088 4.409 4.320 0.002 0.000 0.278 115 K C 1.196 177.788 176.600 -0.013 0.000 1.025 115 K CA 1.290 57.553 56.287 -0.040 0.000 1.093 115 K CB -0.907 31.550 32.500 -0.072 0.000 0.873 115 K HN 0.784 nan 8.250 nan 0.000 0.483 116 G N 2.382 111.194 108.800 0.021 0.000 2.217 116 G HA2 -0.237 3.724 3.960 0.002 0.000 0.246 116 G HA3 -0.237 3.724 3.960 0.002 0.000 0.246 116 G C 0.410 175.343 174.900 0.055 0.000 0.990 116 G CA -0.115 45.005 45.100 0.033 0.000 0.627 116 G HN 0.991 nan 8.290 nan 0.000 0.522 117 G N 0.338 109.170 108.800 0.054 0.000 2.491 117 G HA2 0.497 4.457 3.960 0.002 0.000 0.242 117 G HA3 0.497 4.457 3.960 0.002 0.000 0.242 117 G C 0.443 175.413 174.900 0.116 0.000 1.266 117 G CA 1.120 46.251 45.100 0.052 0.000 0.844 117 G HN 1.231 nan 8.290 nan 0.000 0.571 118 S N 0.151 115.922 115.700 0.119 0.000 2.549 118 S HA 0.371 4.842 4.470 0.002 0.000 0.279 118 S C 1.266 176.011 174.600 0.242 0.000 1.321 118 S CA 0.107 58.397 58.200 0.149 0.000 1.054 118 S CB 0.910 64.182 63.200 0.120 0.000 0.899 118 S HN 1.111 nan 8.310 nan 0.000 0.497 119 A N 5.170 128.102 122.820 0.185 0.000 2.345 119 A HA 0.244 4.565 4.320 0.002 0.000 0.225 119 A C 1.901 179.535 177.584 0.083 0.000 1.243 119 A CA -0.220 51.943 52.037 0.209 0.000 0.875 119 A CB -0.119 18.792 19.000 -0.148 0.000 0.929 119 A HN 0.768 nan 8.150 nan 0.000 0.502 120 K N 0.831 121.266 120.400 0.058 0.000 2.097 120 K HA -0.149 4.172 4.320 0.002 0.000 0.206 120 K C 1.440 177.965 176.600 -0.125 0.000 1.049 120 K CA 1.617 57.887 56.287 -0.027 0.000 0.933 120 K CB -0.246 32.249 32.500 -0.008 0.000 0.717 120 K HN 0.715 nan 8.250 nan 0.000 0.442 121 E N 0.635 120.763 120.200 -0.120 0.000 2.085 121 E HA -0.180 4.171 4.350 0.002 0.000 0.194 121 E C 2.037 178.383 176.600 -0.423 0.000 0.994 121 E CA 1.302 57.559 56.400 -0.238 0.000 0.801 121 E CB -0.167 29.489 29.700 -0.072 0.000 0.743 121 E HN 0.307 nan 8.360 nan 0.000 0.453 122 A N 1.474 123.938 122.820 -0.592 0.000 1.902 122 A HA -0.262 4.059 4.320 0.002 0.000 0.217 122 A C 1.945 179.186 177.584 -0.571 0.000 1.181 122 A CA 1.631 53.303 52.037 -0.607 0.000 0.623 122 A CB -0.461 18.176 19.000 -0.605 0.000 0.818 122 A HN 0.190 nan 8.150 nan 0.000 0.443 123 E N -0.268 119.647 120.200 -0.476 0.000 2.110 123 E HA -0.210 4.141 4.350 0.002 0.000 0.193 123 E C 1.962 178.358 176.600 -0.341 0.000 0.988 123 E CA 1.354 57.491 56.400 -0.438 0.000 0.804 123 E CB -0.207 29.359 29.700 -0.223 0.000 0.745 123 E HN 0.750 nan 8.360 nan 0.000 0.458 124 E N 0.438 120.454 120.200 -0.306 0.000 2.106 124 E HA -0.147 4.204 4.350 0.002 0.000 0.192 124 E C 2.206 178.616 176.600 -0.315 0.000 0.984 124 E CA 0.958 57.196 56.400 -0.270 0.000 0.806 124 E CB 0.074 29.623 29.700 -0.251 0.000 0.750 124 E HN 0.061 nan 8.360 nan 0.000 0.458 125 V N 1.396 121.049 119.914 -0.437 0.000 2.295 125 V HA -0.257 3.864 4.120 0.002 0.000 0.246 125 V C 2.221 178.116 176.094 -0.331 0.000 1.049 125 V CA 1.577 63.596 62.300 -0.468 0.000 1.024 125 V CB -0.373 30.955 31.823 -0.824 0.000 0.648 125 V HN 0.262 nan 8.190 nan 0.000 0.447 126 I N 0.650 121.011 120.570 -0.349 0.000 2.361 126 I HA -0.222 3.949 4.170 0.002 0.000 0.251 126 I C 2.584 178.622 176.117 -0.132 0.000 1.133 126 I CA 1.362 62.475 61.300 -0.312 0.000 1.413 126 I CB -0.558 37.159 38.000 -0.471 0.000 1.073 126 I HN 0.277 nan 8.210 nan 0.000 0.424 127 A N 0.539 123.292 122.820 -0.111 0.000 2.070 127 A HA -0.210 4.111 4.320 0.002 0.000 0.220 127 A C 2.358 179.953 177.584 0.018 0.000 1.159 127 A CA 2.174 54.204 52.037 -0.010 0.000 0.656 127 A CB -0.995 17.965 19.000 -0.067 0.000 0.800 127 A HN 0.535 nan 8.150 nan 0.000 0.453 128 T N -2.891 111.641 114.554 -0.036 0.000 3.100 128 T HA 0.254 4.605 4.350 0.002 0.000 0.253 128 T C 0.542 175.279 174.700 0.061 0.000 1.118 128 T CA 0.033 62.126 62.100 -0.012 0.000 1.058 128 T CB -0.517 68.307 68.868 -0.073 0.000 0.953 128 T HN 0.179 nan 8.240 nan 0.000 0.515 129 L N 2.401 123.674 121.223 0.082 0.000 2.455 129 L HA 0.369 4.710 4.340 0.002 0.000 0.272 129 L C -0.394 176.691 176.870 0.358 0.000 1.174 129 L CA 0.387 55.267 54.840 0.067 0.000 0.869 129 L CB 0.135 41.972 42.059 -0.369 0.000 1.130 129 L HN 0.245 nan 8.230 nan 0.000 0.474 130 E N 3.932 124.313 120.200 0.301 0.000 2.272 130 E HA 0.666 5.017 4.350 0.002 0.000 0.269 130 E C -1.234 175.630 176.600 0.440 0.000 0.877 130 E CA -1.014 55.619 56.400 0.389 0.000 0.755 130 E CB 1.759 31.601 29.700 0.238 0.000 1.192 130 E HN 0.746 nan 8.360 nan 0.000 0.422 131 A N 3.312 126.455 122.820 0.539 0.000 2.260 131 A HA 0.407 4.727 4.320 0.002 0.000 0.314 131 A C -0.121 177.652 177.584 0.315 0.000 1.257 131 A CA -0.589 51.767 52.037 0.532 0.000 0.871 131 A CB 0.379 19.782 19.000 0.672 0.000 1.166 131 A HN 0.549 nan 8.150 nan 0.000 0.522 132 R N 1.186 121.806 120.500 0.200 0.000 2.491 132 R HA 0.407 4.748 4.340 0.002 0.000 0.283 132 R C 0.489 176.895 176.300 0.178 0.000 1.072 132 R CA 0.166 56.315 56.100 0.081 0.000 1.048 132 R CB 0.391 30.505 30.300 -0.310 0.000 0.983 132 R HN 0.707 nan 8.270 nan 0.000 0.450 133 K N 3.019 123.582 120.400 0.273 0.000 2.258 133 K HA 0.114 4.435 4.320 0.002 0.000 0.284 133 K C -0.032 176.684 176.600 0.194 0.000 1.051 133 K CA -0.342 56.058 56.287 0.189 0.000 0.923 133 K CB 0.331 32.926 32.500 0.159 0.000 1.046 133 K HN 0.643 nan 8.250 nan 0.000 0.474 134 E N 0.488 120.754 120.200 0.111 0.000 2.376 134 E HA 0.361 4.712 4.350 0.002 0.000 0.266 134 E C 1.017 177.669 176.600 0.086 0.000 1.009 134 E CA 1.156 57.615 56.400 0.099 0.000 0.902 134 E CB 0.735 30.461 29.700 0.044 0.000 0.972 134 E HN 0.995 nan 8.360 nan 0.000 0.439 135 G N 1.575 110.429 108.800 0.091 0.000 2.213 135 G HA2 -0.292 3.669 3.960 0.002 0.000 0.226 135 G HA3 -0.292 3.669 3.960 0.002 0.000 0.226 135 G C 0.261 175.187 174.900 0.043 0.000 0.992 135 G CA 0.096 45.230 45.100 0.057 0.000 0.632 135 G HN 0.712 nan 8.290 nan 0.000 0.511 136 E N 1.088 121.333 120.200 0.076 0.000 2.200 136 E HA 0.644 4.995 4.350 0.002 0.000 0.283 136 E C -0.089 176.500 176.600 -0.019 0.000 1.015 136 E CA 0.049 56.423 56.400 -0.044 0.000 0.819 136 E CB 0.756 30.397 29.700 -0.098 0.000 1.081 136 E HN 0.609 nan 8.360 nan 0.000 0.397 137 K N 1.207 121.537 120.400 -0.117 0.000 2.143 137 K HA 0.579 4.900 4.320 0.002 0.000 0.272 137 K C -1.243 175.229 176.600 -0.214 0.000 1.001 137 K CA -0.493 55.785 56.287 -0.016 0.000 0.915 137 K CB 0.811 33.310 32.500 -0.002 0.000 1.047 137 K HN 0.593 nan 8.250 nan 0.000 0.458 138 Y N 1.091 121.402 120.300 0.019 0.000 2.364 138 Y HA 0.394 4.945 4.550 0.002 0.000 0.340 138 Y C -1.825 174.080 175.900 0.008 0.000 0.975 138 Y CA -2.791 55.318 58.100 0.015 0.000 1.089 138 Y CB 0.983 39.454 38.460 0.019 0.000 1.192 138 Y HN 0.546 nan 8.280 nan 0.000 0.454 139 P HA 0.264 nan 4.420 nan 0.000 0.272 139 P C -0.672 176.668 177.300 0.068 0.000 1.223 139 P CA -0.511 62.627 63.100 0.062 0.000 0.784 139 P CB 0.630 32.349 31.700 0.032 0.000 0.923 140 A N 2.068 124.915 122.820 0.045 0.000 2.531 140 A HA 0.316 4.637 4.320 0.002 0.000 0.236 140 A C 0.413 178.012 177.584 0.026 0.000 1.062 140 A CA 0.258 52.315 52.037 0.034 0.000 0.760 140 A CB -0.409 18.607 19.000 0.027 0.000 0.995 140 A HN 0.680 nan 8.150 nan 0.000 0.501 141 E N 1.384 121.594 120.200 0.016 0.000 2.392 141 E HA 0.604 4.955 4.350 0.002 0.000 0.279 141 E C -1.740 174.859 176.600 -0.001 0.000 0.964 141 E CA -0.928 55.476 56.400 0.007 0.000 0.777 141 E CB 1.035 30.740 29.700 0.007 0.000 1.249 141 E HN 0.457 nan 8.360 nan 0.000 0.449 142 L N 2.836 124.060 121.223 0.000 0.000 2.289 142 L HA 0.610 4.951 4.340 0.002 0.000 0.285 142 L C 0.074 176.941 176.870 -0.006 0.000 1.049 142 L CA -0.888 53.955 54.840 0.004 0.000 0.804 142 L CB 0.792 42.858 42.059 0.012 0.000 1.195 142 L HN 0.577 nan 8.230 nan 0.000 0.428 143 I N 0.335 120.902 120.570 -0.006 0.000 2.892 143 I HA 0.648 4.819 4.170 0.002 0.000 0.306 143 I C -2.643 173.486 176.117 0.021 0.000 1.078 143 I CA -2.984 58.311 61.300 -0.009 0.000 1.032 143 I CB 2.037 40.013 38.000 -0.039 0.000 1.229 143 I HN 0.251 nan 8.210 nan 0.000 0.435 144 P HA -0.047 nan 4.420 nan 0.000 0.264 144 P C -0.153 177.201 177.300 0.090 0.000 1.183 144 P CA 0.043 63.183 63.100 0.067 0.000 0.763 144 P CB 0.478 32.221 31.700 0.071 0.000 0.807 145 V N 5.601 125.567 119.914 0.087 0.000 2.557 145 V HA -0.065 4.056 4.120 0.002 0.000 0.301 145 V C 0.805 176.928 176.094 0.049 0.000 1.026 145 V CA 0.415 62.750 62.300 0.059 0.000 1.137 145 V CB -0.306 31.550 31.823 0.057 0.000 0.917 145 V HN 0.437 nan 8.190 nan 0.000 0.484 146 R N 4.578 125.095 120.500 0.029 0.000 2.615 146 R HA 0.190 4.531 4.340 0.002 0.000 0.270 146 R C 0.945 177.207 176.300 -0.063 0.000 1.081 146 R CA -0.676 55.461 56.100 0.062 0.000 1.154 146 R CB 0.419 30.746 30.300 0.046 0.000 1.063 146 R HN 0.720 nan 8.270 nan 0.000 0.519 147 L N 2.059 123.225 121.223 -0.095 0.000 2.127 147 L HA -0.221 4.120 4.340 0.002 0.000 0.211 147 L C 2.114 178.711 176.870 -0.455 0.000 1.089 147 L CA 2.135 56.765 54.840 -0.351 0.000 0.757 147 L CB -0.617 41.225 42.059 -0.361 0.000 0.899 147 L HN 0.840 nan 8.230 nan 0.000 0.434 148 S N -1.182 114.427 115.700 -0.151 0.000 2.370 148 S HA -0.211 4.260 4.470 0.002 0.000 0.226 148 S C 1.800 176.366 174.600 -0.056 0.000 1.033 148 S CA 1.328 59.510 58.200 -0.031 0.000 1.011 148 S CB -0.622 62.614 63.200 0.060 0.000 0.852 148 S HN 0.542 nan 8.310 nan 0.000 0.457 149 E N 1.275 121.415 120.200 -0.100 0.000 2.216 149 E HA 0.226 4.577 4.350 0.002 0.000 0.192 149 E C 1.888 178.364 176.600 -0.207 0.000 0.988 149 E CA 0.579 56.906 56.400 -0.121 0.000 0.834 149 E CB -0.454 29.186 29.700 -0.099 0.000 0.772 149 E HN 0.604 nan 8.360 nan 0.000 0.479 150 I N 0.086 120.503 120.570 -0.255 0.000 2.226 150 I HA -0.297 3.874 4.170 0.002 0.000 0.245 150 I C 1.587 177.603 176.117 -0.168 0.000 1.100 150 I CA 1.060 62.185 61.300 -0.292 0.000 1.374 150 I CB -0.224 37.584 38.000 -0.321 0.000 1.057 150 I HN 0.156 nan 8.210 nan 0.000 0.413 151 Y N 1.143 121.378 120.300 -0.109 0.000 2.181 151 Y HA -0.260 4.291 4.550 0.002 0.000 0.288 151 Y C 2.712 178.556 175.900 -0.094 0.000 1.146 151 Y CA 1.069 59.119 58.100 -0.083 0.000 1.164 151 Y CB -1.078 37.349 38.460 -0.055 0.000 0.982 151 Y HN 0.256 nan 8.280 nan 0.000 0.515 152 Q N -0.340 119.488 119.800 0.047 0.000 2.124 152 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 152 Q C 2.300 178.255 176.000 -0.076 0.000 0.977 152 Q CA 1.640 57.430 55.803 -0.022 0.000 0.850 152 Q CB -0.321 28.389 28.738 -0.047 0.000 0.901 152 Q HN 0.490 nan 8.270 nan 0.000 0.429 153 I N 0.964 121.417 120.570 -0.195 0.000 2.179 153 I HA -0.298 3.873 4.170 0.002 0.000 0.242 153 I C 2.033 178.097 176.117 -0.088 0.000 1.088 153 I CA 0.963 62.082 61.300 -0.301 0.000 1.357 153 I CB -0.315 37.250 38.000 -0.724 0.000 1.051 153 I HN 0.267 nan 8.210 nan 0.000 0.409 154 N N 0.504 119.169 118.700 -0.058 0.000 2.188 154 N HA -0.167 4.574 4.740 0.002 0.000 0.184 154 N C 1.750 177.323 175.510 0.105 0.000 1.018 154 N CA 1.271 54.343 53.050 0.036 0.000 0.858 154 N CB -0.095 38.413 38.487 0.035 0.000 0.989 154 N HN 0.469 nan 8.380 nan 0.000 0.426 155 E N 0.208 120.450 120.200 0.070 0.000 2.072 155 E HA -0.088 4.263 4.350 0.002 0.000 0.191 155 E C 2.070 178.733 176.600 0.104 0.000 0.985 155 E CA 0.971 57.413 56.400 0.069 0.000 0.801 155 E CB -0.207 29.505 29.700 0.021 0.000 0.750 155 E HN 0.347 nan 8.360 nan 0.000 0.452 156 G N 0.392 109.245 108.800 0.088 0.000 2.421 156 G HA2 -0.305 3.656 3.960 0.002 0.000 0.216 156 G HA3 -0.305 3.656 3.960 0.002 0.000 0.216 156 G C 1.393 176.409 174.900 0.193 0.000 1.171 156 G CA 0.797 45.966 45.100 0.114 0.000 0.775 156 G HN 0.265 nan 8.290 nan 0.000 0.543 157 Y N 1.422 121.765 120.300 0.072 0.000 2.128 157 Y HA -0.129 4.422 4.550 0.002 0.000 0.284 157 Y C 2.856 178.756 175.900 0.000 0.000 1.154 157 Y CA 2.326 60.459 58.100 0.056 0.000 1.149 157 Y CB -0.094 38.417 38.460 0.084 0.000 0.976 157 Y HN 0.347 nan 8.280 nan 0.000 0.505 158 E N -1.044 119.280 120.200 0.206 0.000 2.118 158 E HA -0.293 4.058 4.350 0.002 0.000 0.195 158 E C 1.823 178.418 176.600 -0.009 0.000 0.992 158 E CA 1.404 57.856 56.400 0.087 0.000 0.804 158 E CB -0.588 29.183 29.700 0.118 0.000 0.741 158 E HN 0.703 nan 8.360 nan 0.000 0.458 159 W N 0.911 122.138 121.300 -0.122 0.000 2.355 159 W HA -0.220 4.440 4.660 0.000 0.000 0.309 159 W C 1.999 178.378 176.519 -0.233 0.000 1.206 159 W CA 1.303 58.557 57.345 -0.152 0.000 1.284 159 W CB -0.279 29.104 29.460 -0.128 0.000 1.145 159 W HN -0.183 nan 8.180 nan 0.000 0.502 160 V N 0.190 119.994 119.914 -0.183 0.000 2.343 160 V HA -0.323 3.798 4.120 0.002 0.000 0.247 160 V C 2.116 177.752 176.094 -0.763 0.000 1.051 160 V CA 1.819 63.804 62.300 -0.524 0.000 1.036 160 V CB -1.273 30.297 31.823 -0.421 0.000 0.654 160 V HN 0.134 nan 8.190 nan 0.000 0.451 161 V N -0.164 119.292 119.914 -0.763 0.000 2.287 161 V HA -0.268 3.853 4.120 0.002 0.000 0.248 161 V C 2.569 178.413 176.094 -0.418 0.000 1.053 161 V CA 2.464 64.370 62.300 -0.658 0.000 1.027 161 V CB -0.739 30.833 31.823 -0.417 0.000 0.646 161 V HN 0.556 nan 8.190 nan 0.000 0.447 162 S N -0.525 114.943 115.700 -0.387 0.000 2.368 162 S HA -0.190 4.281 4.470 0.002 0.000 0.225 162 S C 2.080 176.429 174.600 -0.419 0.000 1.030 162 S CA 1.886 59.888 58.200 -0.331 0.000 0.999 162 S CB -0.382 62.643 63.200 -0.292 0.000 0.844 162 S HN 0.695 nan 8.310 nan 0.000 0.459 163 T N 1.915 116.076 114.554 -0.654 0.000 2.746 163 T HA -0.040 4.311 4.350 0.002 0.000 0.267 163 T C 1.920 176.372 174.700 -0.412 0.000 1.039 163 T CA 1.107 62.805 62.100 -0.670 0.000 1.142 163 T CB -0.355 67.843 68.868 -1.118 0.000 0.866 163 T HN 0.177 nan 8.240 nan 0.000 0.444 164 V N 1.346 121.031 119.914 -0.382 0.000 2.358 164 V HA -0.173 3.948 4.120 0.002 0.000 0.246 164 V C 2.663 178.670 176.094 -0.146 0.000 1.047 164 V CA 1.857 64.027 62.300 -0.217 0.000 1.035 164 V CB -0.615 31.113 31.823 -0.158 0.000 0.658 164 V HN 0.425 nan 8.190 nan 0.000 0.452 165 K N -0.468 119.836 120.400 -0.160 0.000 2.002 165 K HA -0.240 4.081 4.320 0.002 0.000 0.209 165 K C 2.165 178.701 176.600 -0.106 0.000 1.048 165 K CA 2.166 58.389 56.287 -0.106 0.000 0.930 165 K CB -0.596 31.844 32.500 -0.100 0.000 0.714 165 K HN 0.731 nan 8.250 nan 0.000 0.438 166 Q N -0.447 119.267 119.800 -0.143 0.000 2.061 166 Q HA -0.114 4.226 4.340 0.002 0.000 0.204 166 Q C 2.377 178.314 176.000 -0.105 0.000 0.984 166 Q CA 1.989 57.718 55.803 -0.124 0.000 0.846 166 Q CB -0.081 28.563 28.738 -0.156 0.000 0.902 166 Q HN 0.449 nan 8.270 nan 0.000 0.421 167 E N -0.072 120.053 120.200 -0.125 0.000 2.140 167 E HA 0.011 4.362 4.350 0.002 0.000 0.191 167 E C 1.764 178.324 176.600 -0.067 0.000 0.973 167 E CA 0.779 57.121 56.400 -0.095 0.000 0.829 167 E CB 0.318 29.949 29.700 -0.115 0.000 0.781 167 E HN 0.348 nan 8.360 nan 0.000 0.466 168 L N 0.214 121.398 121.223 -0.066 0.000 2.701 168 L HA 0.168 4.509 4.340 0.002 0.000 0.238 168 L C -0.074 176.777 176.870 -0.032 0.000 1.106 168 L CA -0.188 54.628 54.840 -0.041 0.000 0.898 168 L CB 0.220 42.261 42.059 -0.031 0.000 1.188 168 L HN -0.160 nan 8.230 nan 0.000 0.508 169 K N 1.206 121.582 120.400 -0.040 0.000 3.077 169 K HA -0.167 4.154 4.320 0.002 0.000 0.264 169 K C -0.462 176.128 176.600 -0.017 0.000 1.008 169 K CA 0.977 57.246 56.287 -0.030 0.000 0.740 169 K CB -1.915 30.570 32.500 -0.024 0.000 1.273 169 K HN 0.446 nan 8.250 nan 0.000 0.477 170 K N 0.866 121.258 120.400 -0.012 0.000 2.328 170 K HA 0.253 4.574 4.320 0.002 0.000 0.246 170 K C 0.155 176.773 176.600 0.030 0.000 0.955 170 K CA -0.947 55.346 56.287 0.009 0.000 0.817 170 K CB 1.588 34.099 32.500 0.018 0.000 1.208 170 K HN 0.147 nan 8.250 nan 0.000 0.432 171 D N 0.291 120.716 120.400 0.042 0.000 2.433 171 D HA 0.227 4.868 4.640 0.002 0.000 0.255 171 D C -0.845 175.548 176.300 0.155 0.000 1.226 171 D CA -0.150 53.896 54.000 0.076 0.000 1.015 171 D CB 0.549 41.379 40.800 0.049 0.000 1.091 171 D HN 0.343 nan 8.370 nan 0.000 0.527 172 F N -0.949 118.983 119.950 -0.030 0.000 2.689 172 F HA 0.204 4.732 4.527 0.002 0.000 0.332 172 F C 0.441 176.260 175.800 0.032 0.000 1.209 172 F CA -0.427 57.554 58.000 -0.032 0.000 1.028 172 F CB 1.946 40.884 39.000 -0.103 0.000 1.291 172 F HN 0.256 nan 8.300 nan 0.000 0.500 173 Q N 3.279 122.960 119.800 -0.198 0.000 2.396 173 Q HA 0.254 4.595 4.340 0.002 0.000 0.209 173 Q C 1.205 177.223 176.000 0.031 0.000 0.906 173 Q CA 0.479 56.263 55.803 -0.032 0.000 0.927 173 Q CB 0.928 29.621 28.738 -0.076 0.000 1.069 173 Q HN 1.057 nan 8.270 nan 0.000 0.523 174 G N 1.491 110.185 108.800 -0.176 0.000 2.171 174 G HA2 -0.220 3.741 3.960 0.002 0.000 0.238 174 G HA3 -0.220 3.741 3.960 0.002 0.000 0.238 174 G C 0.053 174.943 174.900 -0.018 0.000 1.039 174 G CA 0.292 45.455 45.100 0.105 0.000 0.759 174 G HN 0.317 nan 8.290 nan 0.000 0.501 175 V N -3.806 115.992 119.914 -0.193 0.000 3.103 175 V HA 0.793 4.914 4.120 0.002 0.000 0.318 175 V C 1.462 177.444 176.094 -0.188 0.000 1.114 175 V CA 0.265 62.489 62.300 -0.126 0.000 1.020 175 V CB 1.810 33.569 31.823 -0.106 0.000 1.085 175 V HN 0.254 nan 8.190 nan 0.000 0.446 176 E N 0.087 120.195 120.200 -0.154 0.000 2.118 176 E HA -0.247 4.104 4.350 0.002 0.000 0.195 176 E C 1.673 178.134 176.600 -0.233 0.000 0.992 176 E CA 2.154 58.401 56.400 -0.254 0.000 0.804 176 E CB 0.116 29.721 29.700 -0.158 0.000 0.741 176 E HN 0.916 nan 8.360 nan 0.000 0.458 177 E N 0.533 120.630 120.200 -0.171 0.000 2.338 177 E HA -0.137 4.214 4.350 0.002 0.000 0.197 177 E C 1.111 177.606 176.600 -0.175 0.000 1.007 177 E CA 0.947 57.261 56.400 -0.144 0.000 0.849 177 E CB 0.085 29.720 29.700 -0.109 0.000 0.774 177 E HN 0.293 nan 8.360 nan 0.000 0.506 178 D N -0.268 119.971 120.400 -0.268 0.000 2.347 178 D HA -0.008 4.632 4.640 0.002 0.000 0.213 178 D C 1.612 177.828 176.300 -0.141 0.000 0.985 178 D CA 0.246 54.045 54.000 -0.336 0.000 0.879 178 D CB 0.111 40.362 40.800 -0.914 0.000 0.919 178 D HN 0.228 nan 8.370 nan 0.000 0.526 179 L N 0.800 121.935 121.223 -0.148 0.000 2.042 179 L HA -0.176 4.165 4.340 0.002 0.000 0.210 179 L C 2.455 179.318 176.870 -0.012 0.000 1.076 179 L CA 1.238 56.029 54.840 -0.081 0.000 0.749 179 L CB -0.349 41.590 42.059 -0.199 0.000 0.893 179 L HN 0.009 nan 8.230 nan 0.000 0.432 180 E N 0.597 120.777 120.200 -0.033 0.000 2.153 180 E HA -0.250 4.101 4.350 0.002 0.000 0.194 180 E C 2.079 178.693 176.600 0.022 0.000 0.988 180 E CA 1.199 57.597 56.400 -0.004 0.000 0.811 180 E CB 0.144 29.833 29.700 -0.018 0.000 0.746 180 E HN 0.427 nan 8.360 nan 0.000 0.466 181 K N 0.174 120.596 120.400 0.037 0.000 2.097 181 K HA -0.100 4.221 4.320 0.002 0.000 0.205 181 K C 2.164 178.812 176.600 0.080 0.000 1.050 181 K CA 1.379 57.708 56.287 0.070 0.000 0.938 181 K CB -0.084 32.495 32.500 0.131 0.000 0.718 181 K HN 0.230 nan 8.250 nan 0.000 0.442 182 I N 0.925 121.567 120.570 0.120 0.000 2.179 182 I HA -0.300 3.871 4.170 0.002 0.000 0.242 182 I C 2.646 178.809 176.117 0.077 0.000 1.088 182 I CA 1.171 62.527 61.300 0.093 0.000 1.357 182 I CB -0.288 37.794 38.000 0.137 0.000 1.051 182 I HN 0.162 nan 8.210 nan 0.000 0.409 183 Q N 1.144 120.991 119.800 0.079 0.000 2.096 183 Q HA -0.266 4.075 4.340 0.002 0.000 0.204 183 Q C 2.150 178.187 176.000 0.063 0.000 0.982 183 Q CA 1.876 57.727 55.803 0.080 0.000 0.850 183 Q CB -0.202 28.575 28.738 0.064 0.000 0.901 183 Q HN 0.477 nan 8.270 nan 0.000 0.422 184 Q N -1.184 118.641 119.800 0.041 0.000 2.084 184 Q HA -0.134 4.206 4.340 0.002 0.000 0.202 184 Q C 2.092 178.101 176.000 0.014 0.000 0.978 184 Q CA 1.658 57.475 55.803 0.025 0.000 0.844 184 Q CB -0.044 28.702 28.738 0.013 0.000 0.898 184 Q HN 0.263 nan 8.270 nan 0.000 0.426 185 V N 0.833 120.746 119.914 -0.001 0.000 2.295 185 V HA -0.267 3.854 4.120 0.002 0.000 0.246 185 V C 2.097 178.190 176.094 -0.002 0.000 1.049 185 V CA 1.632 63.910 62.300 -0.037 0.000 1.024 185 V CB -0.408 31.360 31.823 -0.092 0.000 0.648 185 V HN 0.348 nan 8.190 nan 0.000 0.447 186 I N 0.138 120.736 120.570 0.046 0.000 2.179 186 I HA -0.228 3.943 4.170 0.002 0.000 0.242 186 I C 2.179 178.373 176.117 0.128 0.000 1.088 186 I CA 1.663 63.037 61.300 0.122 0.000 1.357 186 I CB -0.473 37.668 38.000 0.235 0.000 1.051 186 I HN 0.303 nan 8.210 nan 0.000 0.409 187 D N 0.209 120.666 120.400 0.095 0.000 2.264 187 D HA -0.128 4.513 4.640 0.002 0.000 0.208 187 D C 2.287 178.623 176.300 0.060 0.000 0.966 187 D CA 1.450 55.498 54.000 0.080 0.000 0.864 187 D CB -0.164 40.672 40.800 0.060 0.000 0.933 187 D HN 0.336 nan 8.370 nan 0.000 0.499 188 S N -0.810 114.916 115.700 0.043 0.000 2.522 188 S HA 0.141 4.612 4.470 0.002 0.000 0.227 188 S C 1.787 176.408 174.600 0.035 0.000 0.986 188 S CA 0.863 59.079 58.200 0.027 0.000 0.929 188 S CB 0.030 63.233 63.200 0.004 0.000 0.769 188 S HN 0.301 nan 8.310 nan 0.000 0.529 189 G N 1.350 110.185 108.800 0.059 0.000 2.157 189 G HA2 -0.334 3.627 3.960 0.002 0.000 0.248 189 G HA3 -0.334 3.627 3.960 0.002 0.000 0.248 189 G C 0.715 175.648 174.900 0.056 0.000 0.979 189 G CA 0.568 45.713 45.100 0.074 0.000 0.650 189 G HN 0.611 nan 8.290 nan 0.000 0.529 190 K N 0.543 120.956 120.400 0.022 0.000 2.147 190 K HA 0.109 4.430 4.320 0.002 0.000 0.205 190 K C 1.285 177.892 176.600 0.011 0.000 1.049 190 K CA 1.074 57.359 56.287 -0.003 0.000 0.936 190 K CB -0.131 32.336 32.500 -0.055 0.000 0.722 190 K HN 0.549 nan 8.250 nan 0.000 0.446 191 I N 2.432 122.994 120.570 -0.013 0.000 2.325 191 I HA 0.071 4.242 4.170 0.002 0.000 0.291 191 I C -0.010 176.148 176.117 0.068 0.000 1.019 191 I CA -0.684 60.561 61.300 -0.091 0.000 1.302 191 I CB 1.229 38.895 38.000 -0.557 0.000 1.401 191 I HN 0.126 nan 8.210 nan 0.000 0.485 192 S N 7.540 123.290 115.700 0.083 0.000 2.562 192 S HA 0.209 4.680 4.470 0.002 0.000 0.281 192 S C -1.487 173.343 174.600 0.384 0.000 1.333 192 S CA -1.001 57.306 58.200 0.179 0.000 1.052 192 S CB 0.929 64.200 63.200 0.118 0.000 0.884 192 S HN 0.510 nan 8.310 nan 0.000 0.506 193 P HA 0.057 nan 4.420 nan 0.000 0.226 193 P C 1.012 178.598 177.300 0.476 0.000 1.153 193 P CA 1.214 64.612 63.100 0.497 0.000 0.777 193 P CB -0.236 31.616 31.700 0.253 0.000 0.794 194 K N -0.020 120.590 120.400 0.350 0.000 2.393 194 K HA 0.082 4.403 4.320 0.002 0.000 0.193 194 K C 1.253 177.990 176.600 0.229 0.000 1.026 194 K CA 0.478 56.941 56.287 0.294 0.000 1.064 194 K CB -0.543 32.060 32.500 0.172 0.000 0.833 194 K HN -0.010 nan 8.250 nan 0.000 0.521 195 K N 1.631 122.158 120.400 0.211 0.000 2.184 195 K HA 0.164 4.485 4.320 0.002 0.000 0.259 195 K C 0.910 177.442 176.600 -0.114 0.000 1.119 195 K CA -0.091 56.191 56.287 -0.007 0.000 0.991 195 K CB 0.675 33.128 32.500 -0.078 0.000 1.522 195 K HN 0.580 nan 8.250 nan 0.000 0.405 196 K N 1.930 122.079 120.400 -0.418 0.000 2.103 196 K HA -0.244 4.077 4.320 0.002 0.000 0.207 196 K C 1.524 177.791 176.600 -0.555 0.000 1.048 196 K CA 2.434 58.128 56.287 -0.988 0.000 0.930 196 K CB 0.001 31.706 32.500 -1.324 0.000 0.716 196 K HN 0.656 nan 8.250 nan 0.000 0.444 197 D N 0.378 120.526 120.400 -0.420 0.000 2.178 197 D HA -0.198 4.443 4.640 0.002 0.000 0.202 197 D C 1.297 177.318 176.300 -0.465 0.000 0.974 197 D CA 1.365 55.137 54.000 -0.379 0.000 0.841 197 D CB -0.344 40.255 40.800 -0.336 0.000 0.953 197 D HN 0.463 nan 8.370 nan 0.000 0.478 198 E N -0.301 119.543 120.200 -0.593 0.000 2.106 198 E HA -0.103 4.248 4.350 0.002 0.000 0.192 198 E C 1.986 178.267 176.600 -0.531 0.000 0.984 198 E CA 0.812 56.670 56.400 -0.903 0.000 0.806 198 E CB -0.336 28.792 29.700 -0.953 0.000 0.750 198 E HN 0.435 nan 8.360 nan 0.000 0.458 199 W N 1.188 122.399 121.300 -0.148 0.000 2.388 199 W HA -0.080 4.581 4.660 0.001 0.000 0.294 199 W C 2.048 178.589 176.519 0.037 0.000 1.212 199 W CA 0.328 57.699 57.345 0.044 0.000 1.271 199 W CB -0.255 29.350 29.460 0.241 0.000 1.126 199 W HN 0.025 nan 8.180 nan 0.000 0.535 200 L N 0.018 121.304 121.223 0.104 0.000 2.046 200 L HA -0.211 4.130 4.340 0.002 0.000 0.208 200 L C 2.682 179.592 176.870 0.065 0.000 1.077 200 L CA 1.302 56.182 54.840 0.067 0.000 0.747 200 L CB -1.409 40.617 42.059 -0.056 0.000 0.896 200 L HN 0.007 nan 8.230 nan 0.000 0.432 201 A N 0.315 123.108 122.820 -0.046 0.000 1.940 201 A HA -0.194 4.127 4.320 0.002 0.000 0.219 201 A C 2.218 179.890 177.584 0.146 0.000 1.176 201 A CA 1.434 53.480 52.037 0.016 0.000 0.631 201 A CB -0.521 18.407 19.000 -0.119 0.000 0.814 201 A HN 0.288 nan 8.150 nan 0.000 0.446 202 I N -0.241 120.425 120.570 0.160 0.000 2.179 202 I HA -0.207 3.964 4.170 0.002 0.000 0.242 202 I C 2.691 178.956 176.117 0.245 0.000 1.088 202 I CA 1.731 63.159 61.300 0.213 0.000 1.357 202 I CB -1.804 36.346 38.000 0.251 0.000 1.051 202 I HN 0.382 nan 8.210 nan 0.000 0.409 203 G N 0.911 109.869 108.800 0.264 0.000 2.402 203 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 203 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 203 G C 1.835 176.903 174.900 0.281 0.000 1.162 203 G CA 0.335 45.592 45.100 0.262 0.000 0.777 203 G HN 0.314 nan 8.290 nan 0.000 0.539 204 I N 0.987 121.731 120.570 0.290 0.000 2.264 204 I HA -0.191 3.980 4.170 0.002 0.000 0.248 204 I C 2.926 179.316 176.117 0.454 0.000 1.111 204 I CA 1.493 63.031 61.300 0.397 0.000 1.382 204 I CB -0.260 37.900 38.000 0.267 0.000 1.060 204 I HN 0.112 nan 8.210 nan 0.000 0.418 205 T N 0.030 114.796 114.554 0.354 0.000 2.857 205 T HA -0.087 4.264 4.350 0.002 0.000 0.266 205 T C 1.995 176.929 174.700 0.390 0.000 1.048 205 T CA 1.007 63.337 62.100 0.384 0.000 1.139 205 T CB -0.167 68.801 68.868 0.167 0.000 0.874 205 T HN 0.101 nan 8.240 nan 0.000 0.455 206 V N 0.997 121.100 119.914 0.316 0.000 2.343 206 V HA -0.207 3.914 4.120 0.002 0.000 0.247 206 V C 2.794 179.058 176.094 0.283 0.000 1.051 206 V CA 1.351 63.831 62.300 0.299 0.000 1.036 206 V CB -0.772 31.213 31.823 0.271 0.000 0.654 206 V HN 0.597 nan 8.190 nan 0.000 0.451 207 C N 0.129 119.569 119.300 0.234 0.000 2.425 207 C HA -0.062 4.399 4.460 0.002 0.000 0.277 207 C C 3.087 178.121 174.990 0.072 0.000 1.280 207 C CA 0.643 59.687 59.018 0.042 0.000 1.744 207 C CB -1.348 26.335 27.740 -0.095 0.000 1.989 207 C HN 0.636 nan 8.230 nan 0.000 0.491 208 A N 0.693 123.760 122.820 0.411 0.000 1.908 208 A HA -0.154 4.167 4.320 0.002 0.000 0.218 208 A C 1.986 179.749 177.584 0.298 0.000 1.181 208 A CA 1.754 54.063 52.037 0.453 0.000 0.627 208 A CB -0.599 18.752 19.000 0.585 0.000 0.818 208 A HN 0.613 nan 8.150 nan 0.000 0.445 209 I N -0.521 120.244 120.570 0.326 0.000 2.226 209 I HA -0.254 3.917 4.170 0.002 0.000 0.245 209 I C 2.386 178.650 176.117 0.244 0.000 1.100 209 I CA 1.012 62.467 61.300 0.259 0.000 1.374 209 I CB -0.396 37.726 38.000 0.204 0.000 1.057 209 I HN 0.288 nan 8.210 nan 0.000 0.413 210 L N 0.538 121.901 121.223 0.232 0.000 2.013 210 L HA -0.262 4.079 4.340 0.002 0.000 0.212 210 L C 2.883 179.717 176.870 -0.060 0.000 1.073 210 L CA 2.263 57.116 54.840 0.021 0.000 0.753 210 L CB -1.043 40.906 42.059 -0.182 0.000 0.890 210 L HN 0.467 nan 8.230 nan 0.000 0.432 211 T N -3.733 110.775 114.554 -0.077 0.000 2.915 211 T HA -0.123 4.228 4.350 0.002 0.000 0.269 211 T C 1.671 176.376 174.700 0.009 0.000 1.071 211 T CA 1.301 63.352 62.100 -0.081 0.000 1.132 211 T CB -0.330 68.481 68.868 -0.095 0.000 0.878 211 T HN 0.237 nan 8.240 nan 0.000 0.479 212 N N 1.164 119.898 118.700 0.058 0.000 2.354 212 N HA 0.020 4.761 4.740 0.002 0.000 0.179 212 N C 1.817 177.360 175.510 0.055 0.000 1.021 212 N CA 0.907 53.997 53.050 0.066 0.000 0.887 212 N CB -0.025 38.515 38.487 0.089 0.000 0.974 212 N HN 0.565 nan 8.380 nan 0.000 0.437 213 E N -0.245 119.994 120.200 0.065 0.000 2.413 213 E HA 0.170 4.521 4.350 0.002 0.000 0.203 213 E C -0.232 176.388 176.600 0.035 0.000 0.957 213 E CA 0.178 56.620 56.400 0.071 0.000 0.950 213 E CB 1.292 31.081 29.700 0.149 0.000 0.957 213 E HN -0.052 nan 8.360 nan 0.000 0.497 214 V N 3.353 123.259 119.914 -0.014 0.000 2.376 214 V HA 0.139 4.259 4.120 0.002 0.000 0.287 214 V C 0.099 176.182 176.094 -0.018 0.000 1.015 214 V CA -0.793 61.475 62.300 -0.053 0.000 0.834 214 V CB 1.879 33.578 31.823 -0.206 0.000 1.001 214 V HN -0.021 nan 8.190 nan 0.000 0.428 215 E N 3.118 123.338 120.200 0.034 0.000 2.452 215 E HA 0.417 4.768 4.350 0.002 0.000 0.261 215 E C 0.763 177.434 176.600 0.118 0.000 0.987 215 E CA 1.207 57.641 56.400 0.056 0.000 0.926 215 E CB 1.063 30.795 29.700 0.052 0.000 0.934 215 E HN 1.092 nan 8.360 nan 0.000 0.452 219 W N 2.832 124.147 121.300 0.025 0.000 2.181 219 W HA 0.228 4.889 4.660 0.001 0.000 0.335 219 W C 0.995 177.523 176.519 0.015 0.000 1.310 219 W CA 0.230 57.587 57.345 0.021 0.000 1.226 219 W CB 0.670 30.140 29.460 0.015 0.000 1.155 219 W HN 0.010 nan 8.180 nan 0.000 0.565 220 K N 1.375 121.968 120.400 0.321 0.000 2.509 220 K HA 0.434 4.754 4.320 0.002 0.000 0.266 220 K C -0.893 175.804 176.600 0.162 0.000 0.987 220 K CA -1.028 55.365 56.287 0.178 0.000 0.868 220 K CB 1.602 34.166 32.500 0.107 0.000 1.421 220 K HN 0.162 nan 8.250 nan 0.000 0.444 221 T N 1.798 116.400 114.554 0.080 0.000 2.771 221 T HA 0.306 4.657 4.350 0.002 0.000 0.291 221 T C -0.360 174.354 174.700 0.022 0.000 0.954 221 T CA -0.483 61.639 62.100 0.036 0.000 1.045 221 T CB 0.363 69.218 68.868 -0.022 0.000 0.917 221 T HN 0.272 nan 8.240 nan 0.000 0.484 222 L N 5.722 126.962 121.223 0.030 0.000 2.264 222 L HA 0.510 4.851 4.340 0.002 0.000 0.289 222 L C -0.948 175.917 176.870 -0.009 0.000 1.044 222 L CA -0.351 54.500 54.840 0.018 0.000 0.807 222 L CB 0.314 42.397 42.059 0.040 0.000 1.192 222 L HN 0.467 nan 8.230 nan 0.000 0.425 223 I N 4.901 125.457 120.570 -0.024 0.000 2.359 223 I HA 0.326 4.497 4.170 0.002 0.000 0.284 223 I C -0.670 175.443 176.117 -0.006 0.000 1.018 223 I CA -0.236 61.040 61.300 -0.039 0.000 1.173 223 I CB 0.937 38.890 38.000 -0.079 0.000 1.326 223 I HN 0.582 nan 8.210 nan 0.000 0.462 224 D N 5.518 125.921 120.400 0.006 0.000 2.375 224 D HA 0.515 5.156 4.640 0.002 0.000 0.259 224 D C 0.710 177.027 176.300 0.029 0.000 1.235 224 D CA 0.418 54.433 54.000 0.024 0.000 0.924 224 D CB 1.215 42.031 40.800 0.028 0.000 1.143 224 D HN 0.806 nan 8.370 nan 0.000 0.529 225 G N 4.422 113.247 108.800 0.042 0.000 2.591 225 G HA2 -0.376 3.585 3.960 0.002 0.000 0.298 225 G HA3 -0.376 3.585 3.960 0.002 0.000 0.298 225 G C 0.930 175.849 174.900 0.033 0.000 1.195 225 G CA 0.229 45.359 45.100 0.050 0.000 0.989 225 G HN 0.517 nan 8.290 nan 0.000 0.551 226 N N 1.249 119.968 118.700 0.031 0.000 2.398 226 N HA 0.036 4.777 4.740 0.002 0.000 0.188 226 N C 1.191 176.704 175.510 0.007 0.000 1.122 226 N CA 0.505 53.567 53.050 0.020 0.000 0.866 226 N CB 0.165 38.669 38.487 0.030 0.000 0.970 226 N HN 0.561 nan 8.380 nan 0.000 0.462 227 R N 1.561 122.067 120.500 0.011 0.000 2.234 227 R HA 0.137 4.478 4.340 0.002 0.000 0.324 227 R C -0.828 175.468 176.300 -0.006 0.000 1.054 227 R CA 0.069 56.174 56.100 0.009 0.000 0.912 227 R CB 0.358 30.674 30.300 0.025 0.000 1.030 227 R HN 0.019 nan 8.270 nan 0.000 0.455 228 E N 4.509 124.698 120.200 -0.018 0.000 2.325 228 E HA 0.258 4.609 4.350 0.002 0.000 0.248 228 E C -1.231 175.357 176.600 -0.020 0.000 0.912 228 E CA -0.719 55.659 56.400 -0.037 0.000 0.782 228 E CB 1.814 31.470 29.700 -0.073 0.000 1.264 228 E HN 0.438 nan 8.360 nan 0.000 0.417 229 V N -0.204 119.711 119.914 0.001 0.000 3.114 229 V HA 0.693 4.814 4.120 0.002 0.000 0.308 229 V C -2.870 173.259 176.094 0.058 0.000 1.168 229 V CA -2.880 59.436 62.300 0.026 0.000 1.015 229 V CB 2.025 33.878 31.823 0.050 0.000 1.050 229 V HN 0.318 nan 8.190 nan 0.000 0.433 230 P HA 0.496 nan 4.420 nan 0.000 0.280 230 P C -0.588 176.920 177.300 0.347 0.000 1.244 230 P CA -0.031 63.171 63.100 0.171 0.000 0.784 230 P CB 1.531 33.227 31.700 -0.007 0.000 0.913 231 V N 1.133 121.289 119.914 0.402 0.000 3.181 231 V HA 0.592 4.713 4.120 0.002 0.000 0.308 231 V C -0.882 175.306 176.094 0.155 0.000 1.214 231 V CA -1.232 61.227 62.300 0.264 0.000 1.053 231 V CB 1.821 33.724 31.823 0.133 0.000 1.069 231 V HN 0.246 nan 8.190 nan 0.000 0.441 232 L N 1.239 122.412 121.223 -0.083 0.000 2.334 232 L HA 0.684 5.025 4.340 0.002 0.000 0.275 232 L C -0.062 176.772 176.870 -0.060 0.000 1.036 232 L CA -0.320 54.399 54.840 -0.202 0.000 0.807 232 L CB 1.769 43.609 42.059 -0.364 0.000 1.231 232 L HN 0.900 nan 8.230 nan 0.000 0.438 233 E N 1.739 121.919 120.200 -0.032 0.000 2.171 233 E HA 0.388 4.739 4.350 0.002 0.000 0.271 233 E C -1.979 174.662 176.600 0.068 0.000 0.916 233 E CA -0.570 55.836 56.400 0.011 0.000 0.774 233 E CB 1.739 31.445 29.700 0.010 0.000 1.128 233 E HN 0.441 nan 8.360 nan 0.000 0.403 234 Y N 3.060 123.300 120.300 -0.101 0.000 2.390 234 Y HA 0.113 4.665 4.550 0.002 0.000 0.324 234 Y C -0.964 174.871 175.900 -0.107 0.000 1.151 234 Y CA -0.521 57.515 58.100 -0.105 0.000 1.053 234 Y CB 1.325 39.710 38.460 -0.125 0.000 1.277 234 Y HN 0.726 nan 8.280 nan 0.000 0.432 235 Q N 4.549 123.996 119.800 -0.588 0.000 2.439 235 Q HA -0.236 4.105 4.340 0.002 0.000 0.325 235 Q C 1.069 176.905 176.000 -0.274 0.000 1.372 235 Q CA 1.371 56.860 55.803 -0.523 0.000 0.909 235 Q CB -1.462 26.813 28.738 -0.772 0.000 1.167 235 Q HN 1.521 nan 8.270 nan 0.000 0.418 236 G N -0.036 108.654 108.800 -0.183 0.000 2.180 236 G HA2 -0.385 3.576 3.960 0.002 0.000 0.263 236 G HA3 -0.385 3.576 3.960 0.002 0.000 0.263 236 G C 0.132 174.970 174.900 -0.102 0.000 0.989 236 G CA 0.974 46.003 45.100 -0.119 0.000 0.692 236 G HN 0.642 nan 8.290 nan 0.000 0.526 237 R N -1.723 118.715 120.500 -0.104 0.000 2.888 237 R HA 0.788 5.129 4.340 0.002 0.000 0.264 237 R C -0.965 175.317 176.300 -0.031 0.000 1.045 237 R CA -0.739 55.312 56.100 -0.083 0.000 0.962 237 R CB 0.895 31.094 30.300 -0.168 0.000 1.210 237 R HN 0.028 nan 8.270 nan 0.000 0.479 238 T N 1.417 115.962 114.554 -0.015 0.000 2.829 238 T HA 0.495 4.846 4.350 0.002 0.000 0.282 238 T C -0.165 174.542 174.700 0.011 0.000 0.990 238 T CA -0.521 61.582 62.100 0.006 0.000 1.028 238 T CB 0.778 69.658 68.868 0.019 0.000 0.951 238 T HN 0.339 nan 8.240 nan 0.000 0.460 239 I N 2.937 123.506 120.570 -0.001 0.000 2.382 239 I HA 0.293 4.464 4.170 0.002 0.000 0.286 239 I C -0.394 175.732 176.117 0.015 0.000 1.002 239 I CA -0.692 60.605 61.300 -0.006 0.000 1.135 239 I CB 1.461 39.422 38.000 -0.065 0.000 1.288 239 I HN 0.464 nan 8.210 nan 0.000 0.448 240 D N 9.064 129.497 120.400 0.055 0.000 2.329 240 D HA 0.375 5.016 4.640 0.002 0.000 0.232 240 D C -2.357 174.017 176.300 0.122 0.000 1.088 240 D CA -1.956 52.101 54.000 0.094 0.000 0.835 240 D CB 1.612 42.466 40.800 0.091 0.000 1.078 240 D HN 0.078 nan 8.370 nan 0.000 0.495 244 I N 0.937 121.590 120.570 0.138 0.000 2.286 244 I HA -0.102 4.068 4.170 0.002 0.000 0.245 244 I C 1.945 178.153 176.117 0.152 0.000 1.104 244 I CA 2.020 63.406 61.300 0.144 0.000 1.397 244 I CB -0.379 37.728 38.000 0.179 0.000 1.072 244 I HN 0.244 nan 8.210 nan 0.000 0.417 245 A N -1.501 121.438 122.820 0.199 0.000 1.853 245 A HA -0.021 4.300 4.320 0.002 0.000 0.204 245 A C 2.056 179.695 177.584 0.090 0.000 1.724 245 A CA -0.225 51.931 52.037 0.199 0.000 1.105 245 A CB -0.915 18.356 19.000 0.452 0.000 1.101 245 A HN 0.453 nan 8.150 nan 0.000 0.495 246 W N 2.492 123.803 121.300 0.019 0.000 2.381 246 W HA -0.199 4.462 4.660 0.001 0.000 0.301 246 W C 2.233 178.681 176.519 -0.117 0.000 1.205 246 W CA 2.515 59.818 57.345 -0.070 0.000 1.285 246 W CB -0.082 29.415 29.460 0.062 0.000 1.133 246 W HN 0.483 nan 8.180 nan 0.000 0.521 247 S N 0.968 116.551 115.700 -0.195 0.000 2.383 247 S HA -0.263 4.208 4.470 0.002 0.000 0.229 247 S C 1.634 176.011 174.600 -0.371 0.000 1.030 247 S CA 1.695 59.703 58.200 -0.320 0.000 1.002 247 S CB -0.612 62.523 63.200 -0.107 0.000 0.829 247 S HN 0.334 nan 8.310 nan 0.000 0.467 248 K N 0.698 120.926 120.400 -0.287 0.000 2.031 248 K HA 0.120 4.441 4.320 0.002 0.000 0.205 248 K C 2.199 178.565 176.600 -0.391 0.000 1.049 248 K CA 1.174 57.298 56.287 -0.271 0.000 0.939 248 K CB -0.526 31.866 32.500 -0.179 0.000 0.717 248 K HN 0.230 nan 8.250 nan 0.000 0.438 249 V N 1.678 121.263 119.914 -0.547 0.000 2.332 249 V HA -0.292 3.829 4.120 0.002 0.000 0.248 249 V C 2.376 178.065 176.094 -0.675 0.000 1.055 249 V CA 2.011 63.905 62.300 -0.676 0.000 1.038 249 V CB -0.418 30.736 31.823 -1.116 0.000 0.651 249 V HN 0.287 nan 8.190 nan 0.000 0.450 250 K N 0.264 120.058 120.400 -1.010 0.000 2.103 250 K HA -0.095 4.226 4.320 0.002 0.000 0.207 250 K C 1.980 178.288 176.600 -0.487 0.000 1.048 250 K CA 1.478 57.188 56.287 -0.961 0.000 0.930 250 K CB -0.735 30.988 32.500 -1.294 0.000 0.716 250 K HN 0.656 nan 8.250 nan 0.000 0.444 251 A N -0.969 121.608 122.820 -0.405 0.000 2.238 251 A HA 0.403 4.724 4.320 0.002 0.000 0.208 251 A C 1.672 179.137 177.584 -0.198 0.000 1.177 251 A CA 0.936 52.821 52.037 -0.252 0.000 0.804 251 A CB -0.751 18.121 19.000 -0.213 0.000 0.823 251 A HN 1.253 nan 8.150 nan 0.000 0.482 252 G N -1.016 107.650 108.800 -0.223 0.000 2.143 252 G HA2 -0.259 3.702 3.960 0.002 0.000 0.248 252 G HA3 -0.259 3.702 3.960 0.002 0.000 0.248 252 G C 0.008 174.825 174.900 -0.138 0.000 0.991 252 G CA 0.482 45.487 45.100 -0.159 0.000 0.689 252 G HN 0.651 nan 8.290 nan 0.000 0.522 253 Q N -0.052 119.649 119.800 -0.165 0.000 2.205 253 Q HA 0.521 4.861 4.340 0.002 0.000 0.249 253 Q C -2.323 173.601 176.000 -0.126 0.000 0.948 253 Q CA -2.007 53.722 55.803 -0.124 0.000 0.895 253 Q CB 1.235 29.903 28.738 -0.117 0.000 1.249 253 Q HN 0.174 nan 8.270 nan 0.000 0.458 254 P HA -0.016 nan 4.420 nan 0.000 0.269 254 P C -1.071 176.199 177.300 -0.050 0.000 1.209 254 P CA -0.247 62.823 63.100 -0.049 0.000 0.776 254 P CB 0.487 32.179 31.700 -0.014 0.000 0.876 255 C N 4.345 123.632 119.300 -0.022 0.000 2.203 255 C HA 0.338 4.799 4.460 0.002 0.000 0.325 255 C C 0.013 175.054 174.990 0.085 0.000 1.156 255 C CA -0.517 58.520 59.018 0.031 0.000 1.597 255 C CB -1.979 25.809 27.740 0.080 0.000 2.148 255 C HN 0.444 nan 8.230 nan 0.000 0.472 256 N N 6.004 124.745 118.700 0.069 0.000 2.527 256 N HA 0.236 4.977 4.740 0.002 0.000 0.236 256 N C 0.988 176.557 175.510 0.098 0.000 0.999 256 N CA -0.494 52.602 53.050 0.077 0.000 0.935 256 N CB 0.510 39.029 38.487 0.055 0.000 1.132 256 N HN 0.615 nan 8.380 nan 0.000 0.511 257 I N 2.361 122.999 120.570 0.115 0.000 2.202 257 I HA -0.194 3.977 4.170 0.002 0.000 0.242 257 I C 2.166 178.360 176.117 0.128 0.000 1.091 257 I CA 0.932 62.311 61.300 0.132 0.000 1.368 257 I CB -1.450 36.625 38.000 0.125 0.000 1.058 257 I HN 0.556 nan 8.210 nan 0.000 0.410 258 A N 0.580 123.455 122.820 0.091 0.000 1.908 258 A HA -0.219 4.102 4.320 0.002 0.000 0.218 258 A C 2.251 179.919 177.584 0.140 0.000 1.181 258 A CA 1.673 53.766 52.037 0.093 0.000 0.627 258 A CB -0.633 18.399 19.000 0.054 0.000 0.818 258 A HN 0.491 nan 8.150 nan 0.000 0.445 259 E N -0.445 119.820 120.200 0.107 0.000 2.072 259 E HA -0.084 4.267 4.350 0.002 0.000 0.191 259 E C 2.330 178.995 176.600 0.107 0.000 0.985 259 E CA 0.851 57.309 56.400 0.096 0.000 0.801 259 E CB -0.266 29.474 29.700 0.067 0.000 0.750 259 E HN 0.625 nan 8.360 nan 0.000 0.452 260 A N 0.805 123.697 122.820 0.121 0.000 1.930 260 A HA -0.207 4.114 4.320 0.002 0.000 0.217 260 A C 2.011 179.675 177.584 0.134 0.000 1.175 260 A CA 1.235 53.341 52.037 0.116 0.000 0.627 260 A CB -0.715 18.361 19.000 0.127 0.000 0.815 260 A HN 0.382 nan 8.150 nan 0.000 0.443 261 Y N 0.231 120.556 120.300 0.041 0.000 2.114 261 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 261 Y C 2.613 178.518 175.900 0.008 0.000 1.143 261 Y CA 2.454 60.567 58.100 0.022 0.000 1.135 261 Y CB -0.401 38.075 38.460 0.028 0.000 0.980 261 Y HN 0.464 nan 8.280 nan 0.000 0.499 262 Q N -0.809 119.070 119.800 0.131 0.000 2.084 262 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 262 Q C 2.542 178.539 176.000 -0.004 0.000 0.978 262 Q CA 1.796 57.618 55.803 0.032 0.000 0.844 262 Q CB -0.383 28.417 28.738 0.103 0.000 0.898 262 Q HN 0.481 nan 8.270 nan 0.000 0.426 263 S N -0.425 115.295 115.700 0.033 0.000 2.382 263 S HA -0.160 4.311 4.470 0.002 0.000 0.228 263 S C 1.908 176.529 174.600 0.035 0.000 1.027 263 S CA 1.137 59.366 58.200 0.048 0.000 0.991 263 S CB -0.327 62.901 63.200 0.047 0.000 0.823 263 S HN 0.550 nan 8.310 nan 0.000 0.469 264 A N 1.259 124.057 122.820 -0.036 0.000 1.908 264 A HA -0.039 4.282 4.320 0.002 0.000 0.218 264 A C 2.077 179.581 177.584 -0.134 0.000 1.181 264 A CA 1.633 53.618 52.037 -0.088 0.000 0.627 264 A CB -0.690 18.201 19.000 -0.181 0.000 0.818 264 A HN 0.642 nan 8.150 nan 0.000 0.445 265 I N 0.157 120.606 120.570 -0.202 0.000 2.162 265 I HA -0.158 4.013 4.170 0.002 0.000 0.238 265 I C 1.883 178.040 176.117 0.067 0.000 1.076 265 I CA 1.692 62.878 61.300 -0.190 0.000 1.353 265 I CB -0.430 37.419 38.000 -0.253 0.000 1.063 265 I HN 0.507 nan 8.210 nan 0.000 0.408 266 D N -1.468 118.995 120.400 0.105 0.000 2.349 266 D HA -0.130 4.511 4.640 0.002 0.000 0.214 266 D C 0.899 177.418 176.300 0.366 0.000 1.063 266 D CA 0.014 54.145 54.000 0.219 0.000 0.847 266 D CB -0.398 40.502 40.800 0.168 0.000 0.933 266 D HN 0.366 nan 8.370 nan 0.000 0.513 267 H N -1.106 118.016 119.070 0.087 0.000 2.899 267 H HA -0.221 4.336 4.556 0.001 0.000 0.282 267 H C -1.065 174.131 175.328 -0.221 0.000 1.198 267 H CA 0.948 56.974 56.048 -0.036 0.000 1.140 267 H CB -2.050 27.680 29.762 -0.053 0.000 1.317 267 H HN 0.504 nan 8.280 nan 0.000 0.375 268 H N 0.000 119.073 119.070 0.005 0.000 2.539 268 H HA 0.000 4.557 4.556 0.001 0.000 0.296 268 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 268 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 268 H HN 0.000 nan 8.280 nan 0.000 0.496