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 1pcr_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.524 177.584 -0.099 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 L N 2.162 123.312 121.223 -0.122 0.000 2.325 2 L HA 0.576 4.916 4.340 -0.000 0.000 0.278 2 L C -0.213 176.534 176.870 -0.205 0.000 1.023 2 L CA -0.795 53.940 54.840 -0.176 0.000 0.811 2 L CB 1.458 43.415 42.059 -0.171 0.000 1.249 2 L HN 0.324 nan 8.230 nan 0.000 0.431 3 L N 1.312 122.354 121.223 -0.303 0.000 2.482 3 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 3 L C 1.728 178.330 176.870 -0.447 0.000 1.228 3 L CA 0.110 54.677 54.840 -0.454 0.000 0.827 3 L CB 0.970 42.555 42.059 -0.790 0.000 1.099 3 L HN 0.904 nan 8.230 nan 0.000 0.494 4 S N 0.912 116.384 115.700 -0.380 0.000 2.465 4 S HA -0.190 4.280 4.470 -0.000 0.000 0.241 4 S C 0.936 175.523 174.600 -0.022 0.000 1.000 4 S CA 1.112 59.231 58.200 -0.135 0.000 0.964 4 S CB -0.480 62.725 63.200 0.009 0.000 0.763 4 S HN 0.635 nan 8.310 nan 0.000 0.512 5 F N -0.346 119.618 119.950 0.023 0.000 2.698 5 F HA 0.618 5.145 4.527 -0.000 0.000 0.304 5 F C 1.396 177.279 175.800 0.139 0.000 1.108 5 F CA -1.047 56.992 58.000 0.065 0.000 1.263 5 F CB -0.238 38.821 39.000 0.100 0.000 1.013 5 F HN 0.140 nan 8.300 nan 0.000 0.532 6 E N 1.510 121.723 120.200 0.021 0.000 2.158 6 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 6 E C 2.315 178.975 176.600 0.100 0.000 0.982 6 E CA 0.703 57.151 56.400 0.079 0.000 0.823 6 E CB 0.072 29.672 29.700 -0.167 0.000 0.766 6 E HN 0.468 nan 8.360 nan 0.000 0.468 7 R N 1.067 121.558 120.500 -0.015 0.000 2.148 7 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 7 R C 2.158 178.405 176.300 -0.089 0.000 1.103 7 R CA 1.466 57.519 56.100 -0.079 0.000 0.983 7 R CB -0.029 30.224 30.300 -0.079 0.000 0.874 7 R HN -0.000 nan 8.270 nan 0.000 0.451 8 K N -0.731 119.577 120.400 -0.152 0.000 2.418 8 K HA -0.103 4.217 4.320 -0.000 0.000 0.195 8 K C 0.568 176.983 176.600 -0.307 0.000 1.035 8 K CA 0.905 57.042 56.287 -0.250 0.000 1.003 8 K CB 0.060 32.354 32.500 -0.342 0.000 0.793 8 K HN 0.278 nan 8.250 nan 0.000 0.494 9 Y N 1.439 121.734 120.300 -0.007 0.000 2.490 9 Y HA 0.207 4.757 4.550 0.000 0.000 0.285 9 Y C 1.018 176.918 175.900 0.000 0.000 1.117 9 Y CA 0.010 58.115 58.100 0.008 0.000 1.262 9 Y CB 0.203 38.676 38.460 0.021 0.000 1.043 9 Y HN -0.120 nan 8.280 nan 0.000 0.553 10 R N 1.675 122.197 120.500 0.036 0.000 4.556 10 R HA 0.163 4.503 4.340 -0.000 0.000 0.197 10 R C -0.401 175.957 176.300 0.097 0.000 1.791 10 R CA -0.216 55.826 56.100 -0.098 0.000 1.526 10 R CB -0.536 29.468 30.300 -0.493 0.000 1.410 10 R HN 0.061 nan 8.270 nan 0.000 0.826 11 V N -1.554 118.479 119.914 0.198 0.000 3.109 11 V HA 0.630 4.750 4.120 -0.000 0.000 0.317 11 V C -2.230 174.024 176.094 0.267 0.000 1.074 11 V CA -2.676 59.734 62.300 0.183 0.000 1.033 11 V CB 1.185 33.082 31.823 0.123 0.000 1.111 11 V HN 0.172 nan 8.190 nan 0.000 0.458 12 P HA 0.628 nan 4.420 nan 0.000 0.277 12 P C 0.157 177.550 177.300 0.155 0.000 1.240 12 P CA 1.000 64.219 63.100 0.198 0.000 0.798 12 P CB 0.865 32.654 31.700 0.149 0.000 0.979 13 G N -0.152 108.735 108.800 0.145 0.000 2.497 13 G HA2 0.396 4.356 3.960 -0.000 0.000 0.686 13 G HA3 0.396 4.356 3.960 -0.000 0.000 0.686 13 G C 0.196 175.153 174.900 0.095 0.000 1.288 13 G CA 0.301 45.468 45.100 0.111 0.000 0.899 13 G HN 1.046 nan 8.290 nan 0.000 0.608 14 G N -1.900 106.953 108.800 0.089 0.000 2.195 14 G HA2 0.171 4.131 3.960 -0.000 0.000 0.224 14 G HA3 0.171 4.131 3.960 -0.000 0.000 0.224 14 G C 0.965 175.926 174.900 0.102 0.000 0.990 14 G CA 1.133 46.282 45.100 0.081 0.000 0.639 14 G HN 2.721 nan 8.290 nan 0.000 0.514 15 T N 0.283 114.914 114.554 0.128 0.000 2.902 15 T HA 0.509 4.859 4.350 -0.000 0.000 0.301 15 T C 1.563 176.358 174.700 0.158 0.000 1.012 15 T CA 0.011 62.215 62.100 0.174 0.000 1.151 15 T CB 1.678 70.656 68.868 0.183 0.000 0.946 15 T HN 0.099 nan 8.240 nan 0.000 0.542 16 L N 3.250 124.601 121.223 0.214 0.000 2.056 16 L HA 0.191 4.531 4.340 -0.000 0.000 0.207 16 L C 0.896 177.863 176.870 0.163 0.000 1.078 16 L CA 1.164 56.128 54.840 0.207 0.000 0.749 16 L CB -0.395 41.848 42.059 0.307 0.000 0.901 16 L HN 0.662 nan 8.230 nan 0.000 0.433 17 V N -1.256 118.747 119.914 0.148 0.000 2.577 17 V HA 0.630 4.750 4.120 -0.000 0.000 0.303 17 V C 0.569 176.610 176.094 -0.088 0.000 1.042 17 V CA -0.134 62.110 62.300 -0.093 0.000 0.872 17 V CB 1.194 32.746 31.823 -0.452 0.000 0.998 17 V HN 0.450 nan 8.190 nan 0.000 0.423 18 G N 3.547 112.302 108.800 -0.075 0.000 2.131 18 G HA2 0.090 4.050 3.960 -0.000 0.000 0.223 18 G HA3 0.090 4.050 3.960 -0.000 0.000 0.223 18 G C 0.991 175.927 174.900 0.059 0.000 0.990 18 G CA 0.459 45.566 45.100 0.011 0.000 0.671 18 G HN 2.136 nan 8.290 nan 0.000 0.521 19 G N 1.134 109.965 108.800 0.052 0.000 2.634 19 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.309 19 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.309 19 G C 1.122 176.063 174.900 0.070 0.000 1.265 19 G CA 1.214 46.346 45.100 0.053 0.000 0.998 19 G HN 1.875 nan 8.290 nan 0.000 0.551 20 N N 1.244 119.969 118.700 0.042 0.000 2.398 20 N HA 0.115 4.855 4.740 -0.000 0.000 0.188 20 N C 2.291 177.814 175.510 0.022 0.000 1.122 20 N CA 0.951 54.036 53.050 0.058 0.000 0.866 20 N CB 0.271 38.789 38.487 0.052 0.000 0.970 20 N HN 0.625 nan 8.380 nan 0.000 0.462 21 L N -0.103 121.070 121.223 -0.084 0.000 1.956 21 L HA -0.128 4.212 4.340 -0.000 0.000 0.216 21 L C 0.966 177.592 176.870 -0.407 0.000 1.073 21 L CA 1.817 56.438 54.840 -0.365 0.000 0.762 21 L CB -0.212 41.447 42.059 -0.667 0.000 0.889 21 L HN 0.037 nan 8.230 nan 0.000 0.433 22 F N -1.655 118.352 119.950 0.094 0.000 2.641 22 F HA 0.137 4.664 4.527 0.000 0.000 0.302 22 F C 0.461 175.916 175.800 -0.576 0.000 1.098 22 F CA -0.740 57.160 58.000 -0.166 0.000 1.318 22 F CB -0.300 38.542 39.000 -0.264 0.000 1.035 22 F HN -0.017 nan 8.300 nan 0.000 0.551 23 D N 2.366 122.754 120.400 -0.020 0.000 2.489 23 D HA 0.193 4.833 4.640 -0.000 0.000 0.237 23 D C -0.459 175.863 176.300 0.036 0.000 1.212 23 D CA 0.391 54.375 54.000 -0.026 0.000 1.058 23 D CB -0.565 40.319 40.800 0.140 0.000 1.098 23 D HN 0.199 nan 8.370 nan 0.000 0.509 24 F N -0.250 119.496 119.950 -0.341 0.000 2.858 24 F HA 0.563 5.090 4.527 -0.000 0.000 0.319 24 F C -1.323 174.230 175.800 -0.413 0.000 1.166 24 F CA -1.587 56.305 58.000 -0.181 0.000 0.899 24 F CB 0.766 39.786 39.000 0.032 0.000 1.332 24 F HN -0.106 nan 8.300 nan 0.000 0.461 25 W N 0.440 121.932 121.300 0.319 0.000 2.671 25 W HA 0.777 5.437 4.660 -0.000 0.000 0.360 25 W C -1.344 175.338 176.519 0.271 0.000 1.128 25 W CA -1.218 56.255 57.345 0.213 0.000 1.184 25 W CB 2.086 31.672 29.460 0.210 0.000 1.415 25 W HN 0.371 nan 8.180 nan 0.000 0.604 26 V N 1.640 121.826 119.914 0.454 0.000 2.559 26 V HA 0.446 4.566 4.120 -0.000 0.000 0.289 26 V C 0.585 176.895 176.094 0.359 0.000 1.036 26 V CA 0.229 62.731 62.300 0.336 0.000 0.887 26 V CB 0.718 32.678 31.823 0.228 0.000 1.022 26 V HN 0.969 nan 8.190 nan 0.000 0.442 27 G N 7.600 116.561 108.800 0.268 0.000 2.583 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.292 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.292 27 G C -0.868 174.141 174.900 0.181 0.000 1.203 27 G CA 0.476 45.700 45.100 0.206 0.000 0.987 27 G HN 0.579 nan 8.290 nan 0.000 0.554 28 P HA 0.139 nan 4.420 nan 0.000 0.222 28 P C 0.786 178.167 177.300 0.135 0.000 1.153 28 P CA 0.726 63.810 63.100 -0.027 0.000 0.798 28 P CB -0.013 31.537 31.700 -0.250 0.000 0.796 29 F N 0.257 120.361 119.950 0.257 0.000 2.572 29 F HA 0.098 4.625 4.527 -0.000 0.000 0.370 29 F C 1.219 177.159 175.800 0.234 0.000 1.103 29 F CA -0.055 58.073 58.000 0.212 0.000 1.286 29 F CB -0.281 38.786 39.000 0.111 0.000 1.105 29 F HN -0.086 nan 8.300 nan 0.000 0.583 30 Y N 3.022 123.398 120.300 0.126 0.000 2.310 30 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 30 Y C -0.720 175.018 175.900 -0.269 0.000 1.151 30 Y CA -1.056 56.833 58.100 -0.350 0.000 1.195 30 Y CB 0.961 39.185 38.460 -0.392 0.000 1.210 30 Y HN 0.258 nan 8.280 nan 0.000 0.483 31 V N 7.061 126.257 119.914 -1.197 0.000 2.328 31 V HA 0.485 4.605 4.120 -0.000 0.000 0.278 31 V C 0.674 176.109 176.094 -1.098 0.000 1.021 31 V CA -0.399 61.365 62.300 -0.894 0.000 0.838 31 V CB 0.552 31.859 31.823 -0.860 0.000 0.999 31 V HN 1.034 nan 8.190 nan 0.000 0.447 32 G N 1.954 110.433 108.800 -0.536 0.000 2.588 32 G HA2 0.269 4.229 3.960 -0.000 0.000 0.278 32 G HA3 0.269 4.229 3.960 -0.000 0.000 0.278 32 G C 0.491 175.197 174.900 -0.325 0.000 1.307 32 G CA -0.253 44.693 45.100 -0.257 0.000 1.016 32 G HN 0.600 nan 8.290 nan 0.000 0.503 33 F N -0.147 119.576 119.950 -0.379 0.000 2.087 33 F HA -0.135 4.392 4.527 0.000 0.000 0.299 33 F C 2.098 177.471 175.800 -0.712 0.000 1.100 33 F CA 1.712 59.191 58.000 -0.869 0.000 1.226 33 F CB -0.366 38.176 39.000 -0.764 0.000 0.983 33 F HN 0.237 nan 8.300 nan 0.000 0.479 34 F N 0.578 120.331 119.950 -0.329 0.000 2.604 34 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 34 F C 2.585 178.249 175.800 -0.227 0.000 1.131 34 F CA 0.804 58.630 58.000 -0.289 0.000 1.457 34 F CB -1.345 37.645 39.000 -0.017 0.000 1.095 34 F HN 0.080 nan 8.300 nan 0.000 0.574 35 G N 0.193 108.897 108.800 -0.160 0.000 2.418 35 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 35 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 35 G C 1.775 176.597 174.900 -0.130 0.000 1.158 35 G CA 1.173 46.183 45.100 -0.149 0.000 0.771 35 G HN 0.244 nan 8.290 nan 0.000 0.545 36 V N 1.639 121.359 119.914 -0.323 0.000 2.307 36 V HA -0.091 4.029 4.120 -0.000 0.000 0.245 36 V C 3.333 179.312 176.094 -0.192 0.000 1.045 36 V CA 1.882 64.015 62.300 -0.279 0.000 1.024 36 V CB -1.053 30.441 31.823 -0.547 0.000 0.651 36 V HN 0.466 nan 8.190 nan 0.000 0.449 37 A N 1.018 123.589 122.820 -0.416 0.000 1.884 37 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 37 A C 2.551 180.300 177.584 0.274 0.000 1.197 37 A CA 3.237 55.184 52.037 -0.149 0.000 0.637 37 A CB -1.271 17.648 19.000 -0.135 0.000 0.827 37 A HN 0.648 nan 8.150 nan 0.000 0.450 38 T N -3.395 111.324 114.554 0.274 0.000 2.821 38 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 38 T C 1.703 176.560 174.700 0.261 0.000 1.046 38 T CA 1.607 63.920 62.100 0.354 0.000 1.139 38 T CB -0.483 68.617 68.868 0.387 0.000 0.871 38 T HN 0.341 nan 8.240 nan 0.000 0.454 39 F N 1.571 121.572 119.950 0.086 0.000 2.095 39 F HA 0.002 4.529 4.527 0.000 0.000 0.298 39 F C 1.807 177.613 175.800 0.010 0.000 1.104 39 F CA 1.261 59.278 58.000 0.029 0.000 1.232 39 F CB -0.878 38.115 39.000 -0.010 0.000 0.987 39 F HN 0.290 nan 8.300 nan 0.000 0.475 40 F N -0.214 119.598 119.950 -0.229 0.000 2.113 40 F HA -0.167 4.360 4.527 0.000 0.000 0.297 40 F C 1.952 177.507 175.800 -0.408 0.000 1.103 40 F CA 1.594 59.362 58.000 -0.386 0.000 1.248 40 F CB -1.112 37.668 39.000 -0.367 0.000 0.999 40 F HN -0.062 nan 8.300 nan 0.000 0.475 41 F N 1.179 120.873 119.950 -0.427 0.000 2.161 41 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 41 F C 2.656 178.183 175.800 -0.455 0.000 1.089 41 F CA 1.481 59.193 58.000 -0.479 0.000 1.282 41 F CB -1.440 37.445 39.000 -0.191 0.000 1.010 41 F HN 0.140 nan 8.300 nan 0.000 0.485 42 A N -0.343 122.364 122.820 -0.189 0.000 1.968 42 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 42 A C 2.376 179.746 177.584 -0.357 0.000 1.169 42 A CA 1.384 53.276 52.037 -0.242 0.000 0.638 42 A CB -1.146 17.753 19.000 -0.168 0.000 0.812 42 A HN 0.293 nan 8.150 nan 0.000 0.446 43 A N -0.024 122.459 122.820 -0.560 0.000 1.832 43 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 43 A C 2.150 179.508 177.584 -0.377 0.000 1.200 43 A CA 1.374 53.093 52.037 -0.531 0.000 0.610 43 A CB -0.885 17.692 19.000 -0.704 0.000 0.842 43 A HN 0.454 nan 8.150 nan 0.000 0.444 44 L N -0.648 120.287 121.223 -0.480 0.000 1.991 44 L HA -0.276 4.064 4.340 -0.000 0.000 0.221 44 L C 2.677 179.408 176.870 -0.231 0.000 1.079 44 L CA 2.006 56.616 54.840 -0.384 0.000 0.778 44 L CB -0.893 40.815 42.059 -0.585 0.000 0.893 44 L HN 0.530 nan 8.230 nan 0.000 0.437 45 G N -0.549 108.107 108.800 -0.240 0.000 2.418 45 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 45 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 45 G C 1.500 176.327 174.900 -0.121 0.000 1.158 45 G CA 0.920 45.916 45.100 -0.173 0.000 0.771 45 G HN 0.409 nan 8.290 nan 0.000 0.545 46 I N 0.321 120.811 120.570 -0.134 0.000 2.394 46 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 46 I C 2.586 178.694 176.117 -0.016 0.000 1.136 46 I CA 0.443 61.698 61.300 -0.075 0.000 1.425 46 I CB -0.067 37.878 38.000 -0.091 0.000 1.079 46 I HN 0.167 nan 8.210 nan 0.000 0.425 47 I N 0.287 120.834 120.570 -0.039 0.000 2.113 47 I HA -0.335 3.835 4.170 -0.000 0.000 0.238 47 I C 2.382 178.568 176.117 0.115 0.000 1.070 47 I CA 1.634 62.945 61.300 0.018 0.000 1.332 47 I CB -0.301 37.678 38.000 -0.034 0.000 1.044 47 I HN 0.148 nan 8.210 nan 0.000 0.402 48 L N 0.277 121.566 121.223 0.110 0.000 2.081 48 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 48 L C 2.488 179.442 176.870 0.139 0.000 1.080 48 L CA 1.476 56.432 54.840 0.193 0.000 0.754 48 L CB -0.581 41.524 42.059 0.077 0.000 0.893 48 L HN 0.304 nan 8.230 nan 0.000 0.433 49 I N -0.241 120.376 120.570 0.077 0.000 2.226 49 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 49 I C 2.805 178.984 176.117 0.104 0.000 1.100 49 I CA 1.130 62.471 61.300 0.069 0.000 1.374 49 I CB -0.421 37.604 38.000 0.042 0.000 1.057 49 I HN 0.220 nan 8.210 nan 0.000 0.413 50 A N 0.283 123.202 122.820 0.164 0.000 1.902 50 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 50 A C 2.133 179.823 177.584 0.176 0.000 1.181 50 A CA 1.240 53.418 52.037 0.236 0.000 0.623 50 A CB -1.078 18.141 19.000 0.366 0.000 0.818 50 A HN 0.653 nan 8.150 nan 0.000 0.443 51 W N 1.508 122.808 121.300 -0.001 0.000 2.350 51 W HA -0.112 4.548 4.660 -0.000 0.000 0.289 51 W C 2.193 178.667 176.519 -0.076 0.000 1.215 51 W CA 1.241 58.567 57.345 -0.031 0.000 1.236 51 W CB -0.799 28.650 29.460 -0.019 0.000 1.130 51 W HN 0.325 nan 8.180 nan 0.000 0.541 52 S N 0.118 115.852 115.700 0.056 0.000 2.387 52 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 52 S C 2.071 176.606 174.600 -0.108 0.000 1.026 52 S CA 1.258 59.410 58.200 -0.081 0.000 0.972 52 S CB -0.720 62.445 63.200 -0.058 0.000 0.814 52 S HN 0.271 nan 8.310 nan 0.000 0.477 53 A N 1.262 123.984 122.820 -0.163 0.000 2.076 53 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 53 A C 2.299 179.551 177.584 -0.554 0.000 1.160 53 A CA 1.643 53.447 52.037 -0.388 0.000 0.653 53 A CB -0.759 17.889 19.000 -0.587 0.000 0.801 53 A HN 0.520 nan 8.150 nan 0.000 0.455 54 V N -2.749 116.951 119.914 -0.356 0.000 2.426 54 V HA -0.007 4.113 4.120 -0.000 0.000 0.242 54 V C 2.132 178.166 176.094 -0.100 0.000 1.036 54 V CA 1.273 63.427 62.300 -0.243 0.000 1.044 54 V CB -0.984 30.829 31.823 -0.016 0.000 0.688 54 V HN 0.370 nan 8.190 nan 0.000 0.462 55 L N 0.306 121.508 121.223 -0.035 0.000 2.261 55 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 55 L C 2.863 179.692 176.870 -0.067 0.000 1.114 55 L CA 2.211 57.027 54.840 -0.040 0.000 0.777 55 L CB -0.587 41.423 42.059 -0.083 0.000 0.910 55 L HN 0.514 nan 8.230 nan 0.000 0.440 56 Q N 0.137 119.878 119.800 -0.098 0.000 2.339 56 Q HA 0.022 4.362 4.340 -0.000 0.000 0.205 56 Q C 1.319 177.263 176.000 -0.093 0.000 0.925 56 Q CA 0.720 56.474 55.803 -0.081 0.000 0.898 56 Q CB 0.499 29.195 28.738 -0.069 0.000 1.013 56 Q HN 0.452 nan 8.270 nan 0.000 0.504 57 G N 1.357 110.064 108.800 -0.155 0.000 2.160 57 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 57 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 57 G C -0.060 174.757 174.900 -0.138 0.000 1.022 57 G CA 0.539 45.555 45.100 -0.140 0.000 0.741 57 G HN 0.416 nan 8.290 nan 0.000 0.508 58 T N -2.821 111.608 114.554 -0.209 0.000 2.930 58 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 58 T C 0.416 174.930 174.700 -0.311 0.000 1.052 58 T CA -0.488 61.531 62.100 -0.135 0.000 1.017 58 T CB 1.967 70.824 68.868 -0.019 0.000 1.137 58 T HN 0.246 nan 8.240 nan 0.000 0.511 59 W N -0.032 121.301 121.300 0.055 0.000 2.868 59 W HA 0.303 4.963 4.660 -0.000 0.000 0.320 59 W C 1.052 177.605 176.519 0.057 0.000 1.076 59 W CA -0.631 56.746 57.345 0.053 0.000 1.576 59 W CB 0.574 30.060 29.460 0.043 0.000 1.030 59 W HN 0.568 nan 8.180 nan 0.000 0.558 60 N N 2.607 121.454 118.700 0.245 0.000 2.468 60 N HA -0.020 4.720 4.740 -0.000 0.000 0.265 60 N C -1.837 173.775 175.510 0.170 0.000 1.199 60 N CA -0.509 52.652 53.050 0.186 0.000 0.928 60 N CB 1.656 40.230 38.487 0.144 0.000 1.059 60 N HN -0.156 nan 8.380 nan 0.000 0.467 61 P HA -0.050 nan 4.420 nan 0.000 0.222 61 P C 0.917 178.320 177.300 0.173 0.000 1.153 61 P CA 0.871 64.063 63.100 0.152 0.000 0.798 61 P CB 0.257 32.033 31.700 0.126 0.000 0.796 62 Q N -0.998 118.932 119.800 0.216 0.000 2.291 62 Q HA -0.092 4.248 4.340 -0.000 0.000 0.206 62 Q C 1.332 177.506 176.000 0.290 0.000 0.976 62 Q CA 0.975 56.977 55.803 0.331 0.000 0.875 62 Q CB -0.357 28.573 28.738 0.320 0.000 0.927 62 Q HN 0.281 nan 8.270 nan 0.000 0.450 63 L N -0.133 121.206 121.223 0.192 0.000 2.286 63 L HA 0.165 4.505 4.340 -0.000 0.000 0.203 63 L C 1.147 178.104 176.870 0.145 0.000 1.068 63 L CA 0.348 55.283 54.840 0.158 0.000 0.811 63 L CB -0.413 41.712 42.059 0.110 0.000 0.989 63 L HN 0.093 nan 8.230 nan 0.000 0.467 64 I N 0.142 120.783 120.570 0.119 0.000 2.845 64 I HA 0.015 4.185 4.170 -0.000 0.000 0.296 64 I C 0.581 176.758 176.117 0.101 0.000 1.216 64 I CA 0.698 62.051 61.300 0.088 0.000 1.438 64 I CB 0.082 38.125 38.000 0.072 0.000 1.342 64 I HN 0.191 nan 8.210 nan 0.000 0.577 65 S N 5.026 120.779 115.700 0.089 0.000 2.560 65 S HA 0.464 4.934 4.470 -0.000 0.000 0.283 65 S C -1.175 173.443 174.600 0.031 0.000 1.141 65 S CA -0.663 57.558 58.200 0.036 0.000 0.902 65 S CB 1.539 64.776 63.200 0.061 0.000 1.104 65 S HN 0.291 nan 8.310 nan 0.000 0.454 66 V N 5.765 125.639 119.914 -0.067 0.000 2.327 66 V HA 0.425 4.545 4.120 -0.000 0.000 0.272 66 V C -1.261 174.771 176.094 -0.102 0.000 1.019 66 V CA -0.503 61.806 62.300 0.014 0.000 0.814 66 V CB 0.132 32.008 31.823 0.089 0.000 1.040 66 V HN 0.840 nan 8.190 nan 0.000 0.440 67 Y N 5.587 125.810 120.300 -0.129 0.000 2.301 67 Y HA 0.427 4.977 4.550 0.000 0.000 0.328 67 Y C -1.583 173.960 175.900 -0.596 0.000 1.242 67 Y CA -2.504 55.411 58.100 -0.309 0.000 1.323 67 Y CB 0.347 38.691 38.460 -0.194 0.000 1.266 67 Y HN 0.362 nan 8.280 nan 0.000 0.527 68 P HA 0.034 nan 4.420 nan 0.000 0.271 68 P C -2.565 174.460 177.300 -0.458 0.000 1.233 68 P CA -1.286 61.123 63.100 -1.150 0.000 0.789 68 P CB -0.237 30.614 31.700 -1.415 0.000 0.951 69 P HA -0.064 nan 4.420 nan 0.000 0.263 69 P C -0.050 177.233 177.300 -0.028 0.000 1.168 69 P CA 0.625 63.617 63.100 -0.179 0.000 0.759 69 P CB 0.105 31.711 31.700 -0.156 0.000 0.782 70 A N 3.735 126.645 122.820 0.149 0.000 2.327 70 A HA 0.170 4.490 4.320 -0.000 0.000 0.255 70 A C 1.800 179.403 177.584 0.031 0.000 1.099 70 A CA -0.498 51.569 52.037 0.049 0.000 0.801 70 A CB -0.282 18.739 19.000 0.036 0.000 1.062 70 A HN 0.616 nan 8.150 nan 0.000 0.496 71 L N -0.576 120.585 121.223 -0.103 0.000 2.261 71 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 71 L C 2.050 178.855 176.870 -0.108 0.000 1.114 71 L CA 1.364 56.108 54.840 -0.160 0.000 0.777 71 L CB -0.562 41.377 42.059 -0.199 0.000 0.910 71 L HN 0.776 nan 8.230 nan 0.000 0.440 72 E N -0.711 119.407 120.200 -0.138 0.000 2.150 72 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 72 E C 1.783 178.272 176.600 -0.184 0.000 0.985 72 E CA 1.116 57.385 56.400 -0.218 0.000 0.814 72 E CB -0.217 29.254 29.700 -0.382 0.000 0.752 72 E HN 0.450 nan 8.360 nan 0.000 0.466 73 Y N -0.028 120.246 120.300 -0.043 0.000 2.516 73 Y HA 0.099 4.649 4.550 0.000 0.000 0.291 73 Y C 1.819 177.722 175.900 0.006 0.000 1.131 73 Y CA 0.646 58.744 58.100 -0.003 0.000 1.281 73 Y CB -0.444 38.029 38.460 0.020 0.000 1.013 73 Y HN 0.106 nan 8.280 nan 0.000 0.554 74 G N 0.911 109.766 108.800 0.091 0.000 2.622 74 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.307 74 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.307 74 G C 0.332 175.156 174.900 -0.127 0.000 1.226 74 G CA 0.613 45.691 45.100 -0.037 0.000 0.997 74 G HN 0.266 nan 8.290 nan 0.000 0.551 75 L N 2.547 123.665 121.223 -0.175 0.000 2.984 75 L HA 0.549 4.889 4.340 -0.000 0.000 0.246 75 L C 1.511 178.544 176.870 0.271 0.000 1.268 75 L CA 0.194 54.850 54.840 -0.305 0.000 1.054 75 L CB -0.050 41.752 42.059 -0.428 0.000 1.393 75 L HN 0.718 nan 8.230 nan 0.000 0.532 76 G N -0.808 108.166 108.800 0.290 0.000 2.557 76 G HA2 0.556 4.516 3.960 -0.000 0.000 0.302 76 G HA3 0.556 4.516 3.960 -0.000 0.000 0.302 76 G C -0.256 174.828 174.900 0.306 0.000 1.311 76 G CA -0.399 44.870 45.100 0.282 0.000 1.030 76 G HN 0.138 nan 8.290 nan 0.000 0.509 77 G N -1.094 107.791 108.800 0.143 0.000 2.356 77 G HA2 0.643 4.603 3.960 -0.000 0.000 0.298 77 G HA3 0.643 4.603 3.960 -0.000 0.000 0.298 77 G C -0.019 174.798 174.900 -0.137 0.000 1.145 77 G CA 0.448 45.547 45.100 -0.002 0.000 0.850 77 G HN 0.901 nan 8.290 nan 0.000 0.487 78 A N 3.430 126.044 122.820 -0.343 0.000 2.279 78 A HA 0.844 5.164 4.320 -0.000 0.000 0.303 78 A C -2.143 175.221 177.584 -0.367 0.000 1.108 78 A CA -1.410 50.208 52.037 -0.698 0.000 0.830 78 A CB 0.642 19.064 19.000 -0.964 0.000 1.106 78 A HN 0.535 nan 8.150 nan 0.000 0.493 79 P HA 0.003 nan 4.420 nan 0.000 0.267 79 P C 1.028 178.200 177.300 -0.215 0.000 1.201 79 P CA -0.130 62.868 63.100 -0.169 0.000 0.775 79 P CB 0.341 31.987 31.700 -0.089 0.000 0.854 80 L N 1.728 122.829 121.223 -0.204 0.000 1.956 80 L HA -0.282 4.057 4.340 -0.000 0.000 0.216 80 L C 2.235 178.935 176.870 -0.282 0.000 1.073 80 L CA 2.584 57.250 54.840 -0.290 0.000 0.762 80 L CB -1.398 40.417 42.059 -0.406 0.000 0.889 80 L HN 0.448 nan 8.230 nan 0.000 0.433 81 A N -0.712 121.967 122.820 -0.235 0.000 2.172 81 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 81 A C 1.880 179.377 177.584 -0.145 0.000 1.154 81 A CA 1.149 53.071 52.037 -0.191 0.000 0.701 81 A CB -0.227 18.692 19.000 -0.135 0.000 0.789 81 A HN 0.396 nan 8.150 nan 0.000 0.465 82 K N -1.634 118.670 120.400 -0.159 0.000 2.414 82 K HA 0.315 4.635 4.320 -0.000 0.000 0.204 82 K C 0.853 177.296 176.600 -0.262 0.000 1.026 82 K CA 0.550 56.750 56.287 -0.144 0.000 1.108 82 K CB 0.652 33.113 32.500 -0.065 0.000 0.855 82 K HN 0.494 nan 8.250 nan 0.000 0.517 83 G N 0.269 108.918 108.800 -0.251 0.000 2.738 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.195 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.195 83 G C 1.061 175.844 174.900 -0.196 0.000 1.001 83 G CA -0.142 44.810 45.100 -0.246 0.000 0.759 83 G HN 0.288 nan 8.290 nan 0.000 0.494 84 G N 1.262 109.920 108.800 -0.237 0.000 2.513 84 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 84 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 84 G C 1.823 176.629 174.900 -0.158 0.000 1.160 84 G CA 1.344 46.327 45.100 -0.196 0.000 0.767 84 G HN 0.563 nan 8.290 nan 0.000 0.571 85 L N -1.268 119.841 121.223 -0.190 0.000 2.079 85 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 85 L C 2.611 179.434 176.870 -0.080 0.000 1.081 85 L CA 1.544 56.268 54.840 -0.192 0.000 0.752 85 L CB -0.311 41.576 42.059 -0.287 0.000 0.896 85 L HN 0.570 nan 8.230 nan 0.000 0.433 86 W N 0.790 121.933 121.300 -0.262 0.000 2.381 86 W HA -0.213 4.447 4.660 0.000 0.000 0.301 86 W C 2.572 178.916 176.519 -0.291 0.000 1.205 86 W CA 1.222 58.389 57.345 -0.297 0.000 1.285 86 W CB -0.040 29.184 29.460 -0.394 0.000 1.133 86 W HN 0.107 nan 8.180 nan 0.000 0.521 87 Q N 0.250 120.125 119.800 0.125 0.000 2.096 87 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 87 Q C 2.140 177.949 176.000 -0.319 0.000 0.982 87 Q CA 2.392 58.102 55.803 -0.154 0.000 0.850 87 Q CB -0.471 28.139 28.738 -0.214 0.000 0.901 87 Q HN 0.443 nan 8.270 nan 0.000 0.422 88 I N 0.415 120.854 120.570 -0.219 0.000 2.163 88 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 88 I C 2.272 178.257 176.117 -0.220 0.000 1.081 88 I CA 1.019 62.209 61.300 -0.184 0.000 1.353 88 I CB -0.418 37.512 38.000 -0.117 0.000 1.054 88 I HN 0.189 nan 8.210 nan 0.000 0.407 89 I N 0.815 121.253 120.570 -0.221 0.000 2.145 89 I HA -0.359 3.811 4.170 -0.000 0.000 0.244 89 I C 2.628 178.555 176.117 -0.317 0.000 1.075 89 I CA 1.980 63.148 61.300 -0.220 0.000 1.332 89 I CB -0.910 37.016 38.000 -0.125 0.000 1.033 89 I HN 0.324 nan 8.210 nan 0.000 0.410 90 T N 1.200 115.462 114.554 -0.487 0.000 2.699 90 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 90 T C 1.938 176.407 174.700 -0.385 0.000 1.036 90 T CA 1.469 63.248 62.100 -0.536 0.000 1.147 90 T CB -0.322 67.927 68.868 -1.032 0.000 0.862 90 T HN 0.276 nan 8.240 nan 0.000 0.446 91 I N 0.397 120.762 120.570 -0.342 0.000 2.208 91 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 91 I C 2.593 178.560 176.117 -0.250 0.000 1.097 91 I CA 0.957 62.111 61.300 -0.242 0.000 1.363 91 I CB -0.282 37.622 38.000 -0.159 0.000 1.051 91 I HN 0.360 nan 8.210 nan 0.000 0.413 92 C N 0.260 119.420 119.300 -0.234 0.000 2.457 92 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 92 C C 3.114 177.834 174.990 -0.450 0.000 1.309 92 C CA 0.747 59.651 59.018 -0.189 0.000 1.735 92 C CB -1.050 26.602 27.740 -0.147 0.000 1.992 92 C HN 0.600 nan 8.230 nan 0.000 0.493 93 A N 0.429 122.898 122.820 -0.584 0.000 1.851 93 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 93 A C 2.192 179.022 177.584 -1.256 0.000 1.195 93 A CA 2.761 54.170 52.037 -1.047 0.000 0.622 93 A CB -1.473 16.938 19.000 -0.983 0.000 0.831 93 A HN 0.523 nan 8.150 nan 0.000 0.444 94 T N -0.149 113.968 114.554 -0.730 0.000 2.649 94 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 94 T C 1.910 176.298 174.700 -0.520 0.000 1.036 94 T CA 2.022 63.851 62.100 -0.452 0.000 1.157 94 T CB -0.893 67.839 68.868 -0.227 0.000 0.861 94 T HN 0.671 nan 8.240 nan 0.000 0.445 95 G N 0.822 109.167 108.800 -0.757 0.000 2.440 95 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.218 95 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.218 95 G C 1.821 176.114 174.900 -1.011 0.000 1.154 95 G CA 1.033 45.325 45.100 -1.347 0.000 0.767 95 G HN 0.625 nan 8.290 nan 0.000 0.552 96 A N 0.417 122.809 122.820 -0.714 0.000 1.902 96 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 96 A C 2.177 179.804 177.584 0.071 0.000 1.181 96 A CA 1.457 53.346 52.037 -0.246 0.000 0.623 96 A CB -0.462 18.337 19.000 -0.335 0.000 0.818 96 A HN 0.243 nan 8.150 nan 0.000 0.443 97 F N -0.021 119.854 119.950 -0.125 0.000 2.098 97 F HA -0.077 4.450 4.527 -0.000 0.000 0.294 97 F C 2.615 178.503 175.800 0.146 0.000 1.107 97 F CA 0.657 58.664 58.000 0.011 0.000 1.234 97 F CB -1.340 37.541 39.000 -0.199 0.000 1.002 97 F HN 0.013 nan 8.300 nan 0.000 0.472 98 V N -0.327 119.697 119.914 0.183 0.000 2.252 98 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 98 V C 2.462 178.644 176.094 0.147 0.000 1.056 98 V CA 2.212 64.576 62.300 0.108 0.000 1.022 98 V CB -1.182 30.642 31.823 0.002 0.000 0.641 98 V HN 0.295 nan 8.190 nan 0.000 0.445 99 S N -1.431 114.366 115.700 0.160 0.000 2.359 99 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 99 S C 1.617 176.387 174.600 0.283 0.000 1.035 99 S CA 1.727 60.078 58.200 0.252 0.000 1.018 99 S CB -0.475 62.922 63.200 0.330 0.000 0.876 99 S HN 0.785 nan 8.310 nan 0.000 0.448 100 W N 2.332 123.735 121.300 0.173 0.000 2.374 100 W HA -0.156 4.504 4.660 0.000 0.000 0.288 100 W C 2.319 178.911 176.519 0.121 0.000 1.218 100 W CA 1.293 58.727 57.345 0.148 0.000 1.245 100 W CB -0.449 29.105 29.460 0.157 0.000 1.126 100 W HN 0.353 nan 8.180 nan 0.000 0.545 101 A N 0.338 123.444 122.820 0.476 0.000 1.873 101 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 101 A C 1.882 179.485 177.584 0.033 0.000 1.186 101 A CA 1.344 53.592 52.037 0.351 0.000 0.616 101 A CB -1.072 18.183 19.000 0.424 0.000 0.823 101 A HN 0.179 nan 8.150 nan 0.000 0.442 102 L N -0.120 121.024 121.223 -0.131 0.000 2.131 102 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 102 L C 2.496 179.161 176.870 -0.342 0.000 1.092 102 L CA 2.075 56.644 54.840 -0.451 0.000 0.759 102 L CB -1.267 40.053 42.059 -1.231 0.000 0.903 102 L HN 0.577 nan 8.230 nan 0.000 0.435 103 R N 0.069 120.463 120.500 -0.177 0.000 2.092 103 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 103 R C 2.040 178.274 176.300 -0.110 0.000 1.119 103 R CA 1.193 57.267 56.100 -0.043 0.000 0.970 103 R CB 0.013 30.274 30.300 -0.065 0.000 0.864 103 R HN 0.402 nan 8.270 nan 0.000 0.440 104 E N -0.086 120.004 120.200 -0.184 0.000 2.110 104 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 104 E C 1.984 178.577 176.600 -0.013 0.000 0.988 104 E CA 1.507 57.830 56.400 -0.129 0.000 0.804 104 E CB 0.047 29.682 29.700 -0.108 0.000 0.745 104 E HN 0.184 nan 8.360 nan 0.000 0.458 105 V N 1.583 121.491 119.914 -0.010 0.000 2.255 105 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 105 V C 2.149 178.278 176.094 0.060 0.000 1.051 105 V CA 1.924 64.240 62.300 0.025 0.000 1.018 105 V CB -0.448 31.306 31.823 -0.115 0.000 0.641 105 V HN 0.247 nan 8.190 nan 0.000 0.445 106 E N -0.394 119.819 120.200 0.022 0.000 2.110 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 106 E C 2.168 178.729 176.600 -0.064 0.000 0.988 106 E CA 1.460 57.891 56.400 0.051 0.000 0.804 106 E CB -0.201 29.599 29.700 0.168 0.000 0.745 106 E HN 0.573 nan 8.360 nan 0.000 0.458 107 I N 0.562 121.055 120.570 -0.128 0.000 2.226 107 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 107 I C 2.550 178.622 176.117 -0.075 0.000 1.100 107 I CA 0.668 61.846 61.300 -0.204 0.000 1.374 107 I CB -0.284 37.617 38.000 -0.166 0.000 1.057 107 I HN 0.219 nan 8.210 nan 0.000 0.413 108 C N 0.851 120.159 119.300 0.013 0.000 2.385 108 C HA -0.210 4.250 4.460 -0.000 0.000 0.275 108 C C 2.976 177.987 174.990 0.035 0.000 1.207 108 C CA 1.140 60.189 59.018 0.052 0.000 1.760 108 C CB -1.264 26.606 27.740 0.215 0.000 2.051 108 C HN 0.424 nan 8.230 nan 0.000 0.467 109 R N 0.618 121.183 120.500 0.107 0.000 2.062 109 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 109 R C 2.281 178.607 176.300 0.045 0.000 1.128 109 R CA 1.049 57.211 56.100 0.102 0.000 0.960 109 R CB -0.576 29.809 30.300 0.142 0.000 0.855 109 R HN 0.573 nan 8.270 nan 0.000 0.432 110 K N 1.241 121.648 120.400 0.011 0.000 2.103 110 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 110 K C 2.004 178.637 176.600 0.055 0.000 1.048 110 K CA 1.156 57.457 56.287 0.023 0.000 0.930 110 K CB -0.010 32.464 32.500 -0.043 0.000 0.716 110 K HN 0.121 nan 8.250 nan 0.000 0.444 111 L N -0.640 120.596 121.223 0.022 0.000 2.492 111 L HA 0.081 4.421 4.340 -0.000 0.000 0.223 111 L C 1.081 177.962 176.870 0.018 0.000 1.132 111 L CA 0.543 55.398 54.840 0.026 0.000 0.850 111 L CB 0.094 42.127 42.059 -0.042 0.000 0.966 111 L HN 0.556 nan 8.230 nan 0.000 0.454 112 G N 1.380 110.178 108.800 -0.003 0.000 2.147 112 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G C 0.306 175.159 174.900 -0.079 0.000 1.005 112 G CA 0.549 45.633 45.100 -0.027 0.000 0.713 112 G HN 0.452 nan 8.290 nan 0.000 0.515 113 I N -1.960 118.542 120.570 -0.114 0.000 3.062 113 I HA 0.872 5.042 4.170 -0.000 0.000 0.316 113 I C 1.119 177.077 176.117 -0.265 0.000 1.041 113 I CA -0.808 60.409 61.300 -0.139 0.000 1.069 113 I CB 0.935 38.878 38.000 -0.096 0.000 1.300 113 I HN 0.158 nan 8.210 nan 0.000 0.518 114 G N 0.761 109.462 108.800 -0.165 0.000 2.716 114 G HA2 0.133 4.093 3.960 -0.000 0.000 0.251 114 G HA3 0.133 4.093 3.960 -0.000 0.000 0.251 114 G C -0.708 174.086 174.900 -0.177 0.000 1.224 114 G CA -0.259 44.740 45.100 -0.169 0.000 0.891 114 G HN 0.700 nan 8.290 nan 0.000 0.561 115 Y N -0.799 119.524 120.300 0.039 0.000 2.708 115 Y HA 0.233 4.783 4.550 -0.000 0.000 0.287 115 Y C 1.838 177.782 175.900 0.074 0.000 1.145 115 Y CA -0.396 57.724 58.100 0.032 0.000 1.249 115 Y CB -0.122 38.333 38.460 -0.008 0.000 1.152 115 Y HN 0.593 nan 8.280 nan 0.000 0.532 116 H N -0.731 118.439 119.070 0.168 0.000 2.389 116 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 116 H C 1.968 177.454 175.328 0.263 0.000 1.081 116 H CA 1.952 58.111 56.048 0.186 0.000 1.345 116 H CB -0.029 29.773 29.762 0.068 0.000 1.393 116 H HN 0.334 nan 8.280 nan 0.000 0.520 117 I N 0.314 121.075 120.570 0.318 0.000 2.113 117 I HA -0.160 4.010 4.170 -0.000 0.000 0.238 117 I C -0.577 175.696 176.117 0.261 0.000 1.070 117 I CA 0.915 62.353 61.300 0.231 0.000 1.332 117 I CB -1.034 37.052 38.000 0.143 0.000 1.044 117 I HN 0.191 nan 8.210 nan 0.000 0.402 118 P HA -0.250 nan 4.420 nan 0.000 0.216 118 P C 1.704 179.198 177.300 0.323 0.000 1.157 118 P CA 1.612 64.886 63.100 0.290 0.000 0.880 118 P CB -0.157 31.676 31.700 0.221 0.000 0.791 119 F N 0.727 120.794 119.950 0.194 0.000 2.027 119 F HA -0.283 4.244 4.527 0.000 0.000 0.297 119 F C 2.283 178.232 175.800 0.249 0.000 1.129 119 F CA 2.071 60.184 58.000 0.188 0.000 1.195 119 F CB -1.168 37.897 39.000 0.107 0.000 0.960 119 F HN -0.119 nan 8.300 nan 0.000 0.485 120 A N -0.499 122.385 122.820 0.107 0.000 1.933 120 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 120 A C 2.137 179.801 177.584 0.133 0.000 1.175 120 A CA 1.427 53.429 52.037 -0.058 0.000 0.628 120 A CB -1.617 17.406 19.000 0.038 0.000 0.814 120 A HN 0.546 nan 8.150 nan 0.000 0.444 121 F N 1.364 121.347 119.950 0.056 0.000 2.202 121 F HA -0.092 4.435 4.527 -0.000 0.000 0.301 121 F C 2.280 178.128 175.800 0.080 0.000 1.082 121 F CA 0.860 58.903 58.000 0.071 0.000 1.313 121 F CB -0.480 38.579 39.000 0.099 0.000 1.024 121 F HN 0.226 nan 8.300 nan 0.000 0.495 122 A N -0.780 122.046 122.820 0.010 0.000 2.172 122 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 122 A C 1.807 179.286 177.584 -0.174 0.000 1.154 122 A CA 1.042 52.969 52.037 -0.184 0.000 0.701 122 A CB -1.325 17.596 19.000 -0.130 0.000 0.789 122 A HN 0.400 nan 8.150 nan 0.000 0.465 123 F N -0.257 119.553 119.950 -0.233 0.000 2.270 123 F HA 0.101 4.628 4.527 -0.000 0.000 0.295 123 F C 2.659 178.399 175.800 -0.100 0.000 1.087 123 F CA 0.350 58.269 58.000 -0.135 0.000 1.365 123 F CB -0.786 38.153 39.000 -0.101 0.000 1.056 123 F HN 0.244 nan 8.300 nan 0.000 0.506 124 A N 0.619 123.469 122.820 0.051 0.000 1.858 124 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 124 A C 2.286 179.777 177.584 -0.155 0.000 1.190 124 A CA 1.729 53.745 52.037 -0.034 0.000 0.617 124 A CB -1.182 17.800 19.000 -0.029 0.000 0.827 124 A HN 0.344 nan 8.150 nan 0.000 0.443 125 I N -1.029 119.308 120.570 -0.388 0.000 2.264 125 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 125 I C 2.426 178.510 176.117 -0.055 0.000 1.111 125 I CA 1.227 62.341 61.300 -0.310 0.000 1.382 125 I CB -0.224 37.511 38.000 -0.441 0.000 1.060 125 I HN 0.322 nan 8.210 nan 0.000 0.418 126 L N 0.446 121.616 121.223 -0.088 0.000 2.109 126 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 126 L C 2.578 179.480 176.870 0.053 0.000 1.086 126 L CA 1.672 56.502 54.840 -0.016 0.000 0.760 126 L CB -0.481 41.494 42.059 -0.140 0.000 0.910 126 L HN 0.176 nan 8.230 nan 0.000 0.437 127 A N -1.180 121.675 122.820 0.057 0.000 1.858 127 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 127 A C 2.249 179.924 177.584 0.152 0.000 1.190 127 A CA 1.825 53.923 52.037 0.103 0.000 0.617 127 A CB -1.221 17.847 19.000 0.114 0.000 0.827 127 A HN 0.546 nan 8.150 nan 0.000 0.443 128 Y N 0.025 120.349 120.300 0.041 0.000 2.102 128 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 128 Y C 1.977 177.908 175.900 0.052 0.000 1.178 128 Y CA 2.055 60.220 58.100 0.110 0.000 1.146 128 Y CB -0.346 38.170 38.460 0.093 0.000 0.968 128 Y HN 0.205 nan 8.280 nan 0.000 0.504 129 L N -0.013 121.206 121.223 -0.006 0.000 2.131 129 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 129 L C 2.423 178.962 176.870 -0.552 0.000 1.092 129 L CA 2.267 56.885 54.840 -0.371 0.000 0.759 129 L CB -1.434 40.384 42.059 -0.401 0.000 0.903 129 L HN 0.308 nan 8.230 nan 0.000 0.435 130 T N -0.515 113.946 114.554 -0.155 0.000 2.652 130 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 130 T C 1.987 176.743 174.700 0.093 0.000 1.039 130 T CA 1.504 63.663 62.100 0.100 0.000 1.153 130 T CB -0.252 68.745 68.868 0.215 0.000 0.863 130 T HN 0.228 nan 8.240 nan 0.000 0.428 131 L N 1.157 122.454 121.223 0.124 0.000 2.109 131 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 131 L C 2.564 179.540 176.870 0.177 0.000 1.086 131 L CA 0.857 55.868 54.840 0.284 0.000 0.760 131 L CB -0.456 41.883 42.059 0.467 0.000 0.910 131 L HN 0.262 nan 8.230 nan 0.000 0.437 132 V N -4.211 115.636 119.914 -0.111 0.000 3.650 132 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 132 V C 1.354 177.471 176.094 0.039 0.000 1.281 132 V CA 0.426 62.640 62.300 -0.143 0.000 1.120 132 V CB 0.636 32.121 31.823 -0.564 0.000 0.856 132 V HN 0.303 nan 8.190 nan 0.000 0.443 133 L N -1.993 119.184 121.223 -0.076 0.000 2.932 133 L HA 0.503 4.843 4.340 -0.000 0.000 0.168 133 L C 1.980 178.899 176.870 0.082 0.000 1.125 133 L CA 0.929 55.775 54.840 0.010 0.000 0.868 133 L CB -0.195 41.701 42.059 -0.271 0.000 1.496 133 L HN 0.065 nan 8.230 nan 0.000 0.519 134 F N 0.877 120.898 119.950 0.117 0.000 2.134 134 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 134 F C 2.780 178.629 175.800 0.082 0.000 1.097 134 F CA 1.732 59.781 58.000 0.082 0.000 1.264 134 F CB -0.938 38.094 39.000 0.053 0.000 1.001 134 F HN 0.099 nan 8.300 nan 0.000 0.479 135 R N 0.103 120.770 120.500 0.277 0.000 2.055 135 R HA -0.073 4.267 4.340 -0.000 0.000 0.228 135 R C -0.421 175.991 176.300 0.187 0.000 1.143 135 R CA 1.188 57.419 56.100 0.220 0.000 0.945 135 R CB -1.410 29.039 30.300 0.248 0.000 0.841 135 R HN 0.084 nan 8.270 nan 0.000 0.429 136 P HA -0.231 nan 4.420 nan 0.000 0.217 136 P C 1.411 178.704 177.300 -0.012 0.000 1.162 136 P CA 1.414 64.621 63.100 0.178 0.000 0.901 136 P CB -0.021 31.798 31.700 0.197 0.000 0.793 137 V N -1.311 118.556 119.914 -0.078 0.000 2.261 137 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 137 V C 2.420 178.488 176.094 -0.042 0.000 1.047 137 V CA 2.015 64.221 62.300 -0.158 0.000 1.015 137 V CB -1.021 30.780 31.823 -0.036 0.000 0.642 137 V HN 0.109 nan 8.190 nan 0.000 0.446 138 M N -1.603 118.020 119.600 0.038 0.000 2.213 138 M HA -0.222 4.258 4.480 -0.000 0.000 0.263 138 M C 2.146 178.456 176.300 0.018 0.000 1.062 138 M CA 1.877 57.198 55.300 0.036 0.000 1.105 138 M CB -0.270 32.368 32.600 0.063 0.000 1.385 138 M HN 0.325 nan 8.290 nan 0.000 0.417 139 M N -1.516 118.098 119.600 0.024 0.000 2.193 139 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 139 M C 1.331 177.677 176.300 0.077 0.000 1.071 139 M CA 1.443 56.737 55.300 -0.010 0.000 1.140 139 M CB 0.183 32.700 32.600 -0.137 0.000 1.369 139 M HN 0.517 nan 8.290 nan 0.000 0.423 140 G N 0.311 109.153 108.800 0.070 0.000 2.164 140 G HA2 0.059 4.019 3.960 -0.000 0.000 0.154 140 G HA3 0.059 4.019 3.960 -0.000 0.000 0.154 140 G C -0.193 174.660 174.900 -0.078 0.000 1.014 140 G CA -0.202 44.890 45.100 -0.013 0.000 0.683 140 G HN 0.745 nan 8.290 nan 0.000 0.500 141 A N -1.248 121.510 122.820 -0.102 0.000 2.540 141 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 141 A C 0.417 177.804 177.584 -0.329 0.000 1.056 141 A CA 0.064 51.926 52.037 -0.293 0.000 0.700 141 A CB 0.101 18.938 19.000 -0.272 0.000 1.280 141 A HN 0.684 nan 8.150 nan 0.000 0.398 142 W N 1.757 123.027 121.300 -0.051 0.000 2.321 142 W HA -0.145 4.515 4.660 -0.000 0.000 0.285 142 W C 2.055 178.392 176.519 -0.305 0.000 1.213 142 W CA 1.334 58.599 57.345 -0.134 0.000 1.205 142 W CB 0.105 29.472 29.460 -0.155 0.000 1.134 142 W HN 0.918 nan 8.180 nan 0.000 0.549 143 G N -0.846 107.837 108.800 -0.195 0.000 2.498 143 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 143 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 143 G C 0.870 175.585 174.900 -0.308 0.000 1.119 143 G CA 0.597 45.511 45.100 -0.309 0.000 0.766 143 G HN 0.287 nan 8.290 nan 0.000 0.552 144 Y N 1.024 121.374 120.300 0.083 0.000 2.561 144 Y HA 0.421 4.971 4.550 -0.000 0.000 0.291 144 Y C 2.089 178.231 175.900 0.405 0.000 1.141 144 Y CA -0.749 57.479 58.100 0.213 0.000 1.303 144 Y CB -0.462 38.099 38.460 0.167 0.000 1.015 144 Y HN 0.222 nan 8.280 nan 0.000 0.547 145 A N 1.024 124.017 122.820 0.288 0.000 2.483 145 A HA 0.287 4.607 4.320 -0.000 0.000 0.238 145 A C 0.096 177.665 177.584 -0.025 0.000 1.070 145 A CA -0.589 51.536 52.037 0.147 0.000 0.770 145 A CB -0.669 18.307 19.000 -0.041 0.000 1.008 145 A HN 0.311 nan 8.150 nan 0.000 0.497 146 F N 1.555 121.081 119.950 -0.707 0.000 2.496 146 F HA 0.589 5.116 4.527 -0.000 0.000 0.344 146 F C -2.274 173.281 175.800 -0.409 0.000 1.155 146 F CA -2.639 54.586 58.000 -1.293 0.000 1.302 146 F CB -0.169 37.795 39.000 -1.728 0.000 1.159 146 F HN 0.308 nan 8.300 nan 0.000 0.595 147 P HA 0.170 nan 4.420 nan 0.000 0.290 147 P C -1.650 175.688 177.300 0.064 0.000 1.275 147 P CA -0.449 62.487 63.100 -0.274 0.000 0.841 147 P CB 0.953 32.274 31.700 -0.631 0.000 1.042 148 Y N 1.060 121.379 120.300 0.032 0.000 2.636 148 Y HA 0.571 5.121 4.550 0.000 0.000 0.341 148 Y C 1.341 177.204 175.900 -0.061 0.000 1.169 148 Y CA -0.577 57.525 58.100 0.003 0.000 1.498 148 Y CB -0.341 38.108 38.460 -0.017 0.000 1.362 148 Y HN 0.471 nan 8.280 nan 0.000 0.494 149 G N 1.086 109.932 108.800 0.076 0.000 2.742 149 G HA2 0.398 4.358 3.960 -0.000 0.000 0.296 149 G HA3 0.398 4.358 3.960 -0.000 0.000 0.296 149 G C 0.165 175.082 174.900 0.028 0.000 1.436 149 G CA -0.781 44.344 45.100 0.042 0.000 0.928 149 G HN 0.427 nan 8.290 nan 0.000 0.520 150 I N -0.442 120.128 120.570 -0.000 0.000 2.194 150 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 150 I C 1.900 177.981 176.117 -0.060 0.000 1.093 150 I CA 1.875 63.092 61.300 -0.138 0.000 1.355 150 I CB 0.041 37.900 38.000 -0.234 0.000 1.046 150 I HN 0.667 nan 8.210 nan 0.000 0.413 151 W N -0.840 120.587 121.300 0.211 0.000 2.792 151 W HA 0.003 4.663 4.660 0.000 0.000 0.262 151 W C 2.810 179.446 176.519 0.195 0.000 1.212 151 W CA 0.800 58.262 57.345 0.195 0.000 1.433 151 W CB -0.765 28.774 29.460 0.132 0.000 1.004 151 W HN 0.040 nan 8.180 nan 0.000 0.608 152 T N -1.477 113.316 114.554 0.397 0.000 2.849 152 T HA -0.336 4.014 4.350 -0.000 0.000 0.270 152 T C 1.733 176.608 174.700 0.292 0.000 1.066 152 T CA 1.888 64.160 62.100 0.287 0.000 1.130 152 T CB -0.765 68.176 68.868 0.122 0.000 0.864 152 T HN 0.374 nan 8.240 nan 0.000 0.481 153 H N 1.580 120.735 119.070 0.141 0.000 2.428 153 H HA 0.138 4.694 4.556 -0.000 0.000 0.296 153 H C 2.116 177.549 175.328 0.176 0.000 1.062 153 H CA 0.880 57.008 56.048 0.132 0.000 1.350 153 H CB -0.652 29.157 29.762 0.078 0.000 1.403 153 H HN 0.371 nan 8.280 nan 0.000 0.533 154 L N 0.635 121.783 121.223 -0.125 0.000 2.201 154 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 154 L C 1.892 178.842 176.870 0.134 0.000 1.105 154 L CA 1.294 56.077 54.840 -0.094 0.000 0.775 154 L CB -0.360 41.723 42.059 0.039 0.000 0.913 154 L HN 0.207 nan 8.230 nan 0.000 0.440 155 D N -0.784 119.759 120.400 0.237 0.000 2.103 155 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 155 D C 1.687 178.159 176.300 0.287 0.000 0.978 155 D CA 0.823 54.973 54.000 0.249 0.000 0.829 155 D CB -0.243 40.715 40.800 0.264 0.000 0.981 155 D HN 0.325 nan 8.370 nan 0.000 0.464 156 W N 1.711 123.084 121.300 0.122 0.000 2.302 156 W HA -0.315 4.345 4.660 0.000 0.000 0.320 156 W C 2.106 178.661 176.519 0.059 0.000 1.241 156 W CA 1.783 59.201 57.345 0.123 0.000 1.264 156 W CB -0.416 29.154 29.460 0.183 0.000 1.154 156 W HN -0.212 nan 8.180 nan 0.000 0.483 157 V N 0.232 120.454 119.914 0.513 0.000 2.252 157 V HA -0.402 3.718 4.120 -0.000 0.000 0.249 157 V C 2.509 178.541 176.094 -0.103 0.000 1.056 157 V CA 2.416 64.819 62.300 0.172 0.000 1.022 157 V CB -1.569 30.324 31.823 0.117 0.000 0.641 157 V HN 0.430 nan 8.190 nan 0.000 0.445 158 S N -0.466 115.237 115.700 0.006 0.000 2.383 158 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 158 S C 1.714 176.343 174.600 0.047 0.000 1.026 158 S CA 2.132 60.343 58.200 0.018 0.000 0.981 158 S CB -0.496 62.786 63.200 0.137 0.000 0.818 158 S HN 0.775 nan 8.310 nan 0.000 0.472 159 N N -0.185 118.522 118.700 0.011 0.000 2.220 159 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 159 N C 1.711 177.159 175.510 -0.102 0.000 1.023 159 N CA 1.444 54.503 53.050 0.015 0.000 0.856 159 N CB -0.352 38.145 38.487 0.017 0.000 0.997 159 N HN 0.278 nan 8.380 nan 0.000 0.429 160 T N 0.225 114.600 114.554 -0.299 0.000 2.680 160 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 160 T C 1.926 176.472 174.700 -0.256 0.000 1.033 160 T CA 1.537 63.409 62.100 -0.380 0.000 1.152 160 T CB -0.894 67.440 68.868 -0.891 0.000 0.859 160 T HN 0.454 nan 8.240 nan 0.000 0.452 161 G N -0.006 108.550 108.800 -0.407 0.000 2.484 161 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 161 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 161 G C 1.162 175.979 174.900 -0.137 0.000 1.219 161 G CA 0.538 45.316 45.100 -0.536 0.000 0.791 161 G HN 0.487 nan 8.290 nan 0.000 0.550 162 Y N 1.608 121.885 120.300 -0.040 0.000 2.571 162 Y HA 0.039 4.589 4.550 0.000 0.000 0.294 162 Y C 3.138 179.029 175.900 -0.016 0.000 1.141 162 Y CA 0.941 59.047 58.100 0.011 0.000 1.308 162 Y CB -0.489 37.962 38.460 -0.014 0.000 1.002 162 Y HN 0.126 nan 8.280 nan 0.000 0.551 163 T N -1.093 113.472 114.554 0.017 0.000 2.803 163 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 163 T C 0.585 175.043 174.700 -0.404 0.000 1.052 163 T CA 1.610 63.541 62.100 -0.282 0.000 1.136 163 T CB -0.394 68.121 68.868 -0.588 0.000 0.864 163 T HN 0.377 nan 8.240 nan 0.000 0.467 164 Y N 0.540 120.985 120.300 0.241 0.000 2.681 164 Y HA 0.489 5.039 4.550 0.000 0.000 0.267 164 Y C 1.443 177.540 175.900 0.329 0.000 1.166 164 Y CA -0.256 58.014 58.100 0.284 0.000 1.209 164 Y CB 0.146 38.876 38.460 0.449 0.000 1.161 164 Y HN 0.338 nan 8.280 nan 0.000 0.534 165 G N 0.919 109.935 108.800 0.359 0.000 2.466 165 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 165 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 165 G C -0.812 174.322 174.900 0.390 0.000 1.237 165 G CA -0.679 44.624 45.100 0.338 0.000 0.954 165 G HN 0.280 nan 8.290 nan 0.000 0.580 166 N N 0.735 119.647 118.700 0.353 0.000 2.442 166 N HA 0.364 5.104 4.740 -0.000 0.000 0.265 166 N C 0.758 176.442 175.510 0.290 0.000 1.138 166 N CA -0.286 52.921 53.050 0.262 0.000 0.956 166 N CB 0.401 39.079 38.487 0.318 0.000 1.067 166 N HN 0.488 nan 8.380 nan 0.000 0.474 167 F N 3.516 123.368 119.950 -0.163 0.000 2.661 167 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 167 F C 1.672 177.244 175.800 -0.380 0.000 1.137 167 F CA 0.671 58.548 58.000 -0.206 0.000 1.454 167 F CB -0.074 38.711 39.000 -0.359 0.000 1.103 167 F HN 0.746 nan 8.300 nan 0.000 0.577 168 H N -2.070 116.938 119.070 -0.102 0.000 2.400 168 H HA -0.285 4.271 4.556 -0.000 0.000 0.295 168 H C 1.435 176.576 175.328 -0.311 0.000 1.118 168 H CA 1.910 57.834 56.048 -0.206 0.000 1.256 168 H CB -0.303 29.343 29.762 -0.194 0.000 1.365 168 H HN 0.287 nan 8.280 nan 0.000 0.502 169 Y N 0.537 120.865 120.300 0.045 0.000 2.616 169 Y HA -0.074 4.476 4.550 -0.000 0.000 0.296 169 Y C 1.177 177.045 175.900 -0.052 0.000 1.154 169 Y CA -0.038 58.173 58.100 0.184 0.000 1.325 169 Y CB -0.089 38.628 38.460 0.429 0.000 1.007 169 Y HN 0.180 nan 8.280 nan 0.000 0.542 170 N N 2.497 120.764 118.700 -0.723 0.000 2.438 170 N HA -0.028 4.712 4.740 -0.000 0.000 0.267 170 N C -1.788 173.131 175.510 -0.986 0.000 1.222 170 N CA -1.434 50.540 53.050 -1.793 0.000 0.930 170 N CB 1.079 38.194 38.487 -2.286 0.000 1.083 170 N HN 0.056 nan 8.380 nan 0.000 0.476 171 P HA -0.101 nan 4.420 nan 0.000 0.217 171 P C 0.765 177.835 177.300 -0.384 0.000 1.150 171 P CA 1.095 63.880 63.100 -0.526 0.000 0.832 171 P CB 0.129 31.334 31.700 -0.824 0.000 0.787 172 A N -0.452 122.107 122.820 -0.434 0.000 2.014 172 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 172 A C 2.377 179.902 177.584 -0.098 0.000 1.163 172 A CA 1.091 53.026 52.037 -0.171 0.000 0.652 172 A CB -1.818 17.158 19.000 -0.041 0.000 0.808 172 A HN 0.226 nan 8.150 nan 0.000 0.449 173 H N 0.071 118.947 119.070 -0.323 0.000 2.389 173 H HA -0.062 4.494 4.556 0.000 0.000 0.299 173 H C 1.875 177.095 175.328 -0.180 0.000 1.081 173 H CA 1.869 57.795 56.048 -0.202 0.000 1.345 173 H CB -0.122 29.468 29.762 -0.286 0.000 1.393 173 H HN 0.487 nan 8.280 nan 0.000 0.520 174 M N 0.050 119.597 119.600 -0.087 0.000 2.067 174 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 174 M C 2.472 178.626 176.300 -0.243 0.000 1.069 174 M CA 1.174 56.377 55.300 -0.161 0.000 1.117 174 M CB -0.291 32.224 32.600 -0.142 0.000 1.334 174 M HN 0.165 nan 8.290 nan 0.000 0.407 175 I N 1.108 121.514 120.570 -0.273 0.000 2.118 175 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 175 I C 2.813 178.783 176.117 -0.245 0.000 1.070 175 I CA 1.913 62.965 61.300 -0.414 0.000 1.327 175 I CB -1.682 35.877 38.000 -0.736 0.000 1.034 175 I HN 0.270 nan 8.210 nan 0.000 0.405 176 A N 0.828 123.637 122.820 -0.019 0.000 1.978 176 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 176 A C 2.367 180.057 177.584 0.178 0.000 1.170 176 A CA 1.428 53.611 52.037 0.244 0.000 0.636 176 A CB -0.710 18.463 19.000 0.288 0.000 0.810 176 A HN 0.437 nan 8.150 nan 0.000 0.448 177 I N -0.891 119.598 120.570 -0.135 0.000 2.353 177 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 177 I C 2.589 178.433 176.117 -0.454 0.000 1.119 177 I CA 1.114 62.205 61.300 -0.348 0.000 1.417 177 I CB -0.307 37.312 38.000 -0.636 0.000 1.078 177 I HN 0.207 nan 8.210 nan 0.000 0.421 178 S N 0.772 116.232 115.700 -0.400 0.000 2.383 178 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 178 S C 1.800 176.221 174.600 -0.299 0.000 1.030 178 S CA 1.587 59.562 58.200 -0.376 0.000 1.002 178 S CB -0.290 62.614 63.200 -0.495 0.000 0.829 178 S HN 0.258 nan 8.310 nan 0.000 0.467 179 F N 0.637 120.530 119.950 -0.095 0.000 2.084 179 F HA 0.050 4.577 4.527 0.000 0.000 0.296 179 F C 1.917 177.638 175.800 -0.132 0.000 1.111 179 F CA 0.516 58.450 58.000 -0.109 0.000 1.224 179 F CB -1.113 37.802 39.000 -0.141 0.000 0.991 179 F HN 0.127 nan 8.300 nan 0.000 0.471 180 F N -0.452 119.594 119.950 0.160 0.000 2.087 180 F HA -0.288 4.239 4.527 0.000 0.000 0.299 180 F C 2.342 178.314 175.800 0.286 0.000 1.100 180 F CA 1.447 59.538 58.000 0.151 0.000 1.226 180 F CB -1.065 37.967 39.000 0.053 0.000 0.983 180 F HN -0.106 nan 8.300 nan 0.000 0.479 181 F N -0.315 119.736 119.950 0.168 0.000 2.146 181 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 181 F C 2.640 178.474 175.800 0.056 0.000 1.096 181 F CA 1.433 59.486 58.000 0.087 0.000 1.275 181 F CB -1.865 37.153 39.000 0.031 0.000 1.008 181 F HN -0.119 nan 8.300 nan 0.000 0.480 182 T N 0.099 114.796 114.554 0.238 0.000 2.821 182 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 182 T C 2.054 176.831 174.700 0.129 0.000 1.046 182 T CA 1.306 63.490 62.100 0.141 0.000 1.139 182 T CB -0.340 68.582 68.868 0.090 0.000 0.871 182 T HN 0.252 nan 8.240 nan 0.000 0.454 183 N N 1.408 120.186 118.700 0.131 0.000 2.106 183 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 183 N C 2.146 177.711 175.510 0.091 0.000 1.029 183 N CA 1.491 54.590 53.050 0.083 0.000 0.848 183 N CB -0.256 38.248 38.487 0.029 0.000 1.007 183 N HN 0.355 nan 8.380 nan 0.000 0.423 184 A N 2.395 125.293 122.820 0.130 0.000 1.933 184 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 184 A C 2.449 180.084 177.584 0.085 0.000 1.175 184 A CA 0.905 53.010 52.037 0.114 0.000 0.628 184 A CB -0.877 18.205 19.000 0.138 0.000 0.814 184 A HN 0.446 nan 8.150 nan 0.000 0.444 185 L N -0.547 120.728 121.223 0.087 0.000 1.989 185 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 185 L C 2.823 179.744 176.870 0.085 0.000 1.071 185 L CA 1.983 56.869 54.840 0.077 0.000 0.749 185 L CB -0.611 41.497 42.059 0.080 0.000 0.890 185 L HN 0.419 nan 8.230 nan 0.000 0.431 186 A N -0.360 122.508 122.820 0.079 0.000 1.940 186 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 186 A C 2.123 179.739 177.584 0.054 0.000 1.176 186 A CA 1.869 53.941 52.037 0.058 0.000 0.631 186 A CB -0.722 18.297 19.000 0.032 0.000 0.814 186 A HN 0.518 nan 8.150 nan 0.000 0.446 187 L N -0.489 120.769 121.223 0.058 0.000 2.056 187 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 187 L C 2.701 179.616 176.870 0.075 0.000 1.078 187 L CA 1.921 56.803 54.840 0.070 0.000 0.749 187 L CB -0.731 41.367 42.059 0.064 0.000 0.901 187 L HN 0.347 nan 8.230 nan 0.000 0.433 188 A N -0.045 122.815 122.820 0.067 0.000 1.869 188 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 188 A C 2.253 179.876 177.584 0.065 0.000 1.203 188 A CA 2.419 54.490 52.037 0.058 0.000 0.638 188 A CB -1.152 17.882 19.000 0.057 0.000 0.831 188 A HN 0.487 nan 8.150 nan 0.000 0.450 189 L N -1.754 119.528 121.223 0.098 0.000 1.970 189 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 189 L C 2.742 179.657 176.870 0.075 0.000 1.071 189 L CA 2.142 57.060 54.840 0.131 0.000 0.751 189 L CB -0.941 41.235 42.059 0.196 0.000 0.889 189 L HN 0.703 nan 8.230 nan 0.000 0.432 190 H N 0.148 119.187 119.070 -0.051 0.000 2.289 190 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 190 H C 2.055 177.345 175.328 -0.064 0.000 1.091 190 H CA 1.833 57.817 56.048 -0.107 0.000 1.274 190 H CB -0.660 29.009 29.762 -0.155 0.000 1.364 190 H HN 0.244 nan 8.280 nan 0.000 0.490 191 G N -0.134 108.586 108.800 -0.133 0.000 2.469 191 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 191 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 191 G C 1.921 176.722 174.900 -0.166 0.000 1.150 191 G CA 1.447 46.430 45.100 -0.194 0.000 0.763 191 G HN 0.676 nan 8.290 nan 0.000 0.561 192 A N -0.076 122.690 122.820 -0.090 0.000 1.929 192 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 192 A C 2.344 179.857 177.584 -0.119 0.000 1.176 192 A CA 1.491 53.480 52.037 -0.079 0.000 0.628 192 A CB -0.336 18.647 19.000 -0.028 0.000 0.816 192 A HN 0.367 nan 8.150 nan 0.000 0.444 193 L N -0.172 120.984 121.223 -0.112 0.000 2.005 193 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 193 L C 2.491 179.277 176.870 -0.139 0.000 1.072 193 L CA 1.803 56.578 54.840 -0.108 0.000 0.744 193 L CB -0.447 41.588 42.059 -0.040 0.000 0.895 193 L HN 0.179 nan 8.230 nan 0.000 0.433 194 V N -0.482 119.313 119.914 -0.198 0.000 2.261 194 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 194 V C 2.522 178.537 176.094 -0.131 0.000 1.047 194 V CA 2.036 64.236 62.300 -0.167 0.000 1.015 194 V CB -0.618 31.064 31.823 -0.235 0.000 0.642 194 V HN 0.399 nan 8.190 nan 0.000 0.446 195 L N 0.867 122.008 121.223 -0.136 0.000 2.079 195 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 195 L C 2.722 179.532 176.870 -0.101 0.000 1.081 195 L CA 1.941 56.720 54.840 -0.103 0.000 0.752 195 L CB -0.612 41.392 42.059 -0.090 0.000 0.896 195 L HN 0.603 nan 8.230 nan 0.000 0.433 196 S N -0.465 115.161 115.700 -0.124 0.000 2.406 196 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 196 S C 2.104 176.629 174.600 -0.125 0.000 1.020 196 S CA 0.679 58.798 58.200 -0.135 0.000 0.965 196 S CB -0.256 62.824 63.200 -0.199 0.000 0.798 196 S HN 0.347 nan 8.310 nan 0.000 0.488 197 A N 2.023 124.775 122.820 -0.114 0.000 1.897 197 A HA 0.442 4.762 4.320 -0.000 0.000 0.215 197 A C 2.468 179.996 177.584 -0.093 0.000 1.181 197 A CA 1.435 53.413 52.037 -0.100 0.000 0.620 197 A CB -1.344 17.618 19.000 -0.064 0.000 0.821 197 A HN 0.861 nan 8.150 nan 0.000 0.443 198 A N -0.659 122.114 122.820 -0.079 0.000 2.119 198 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 198 A C 0.779 178.325 177.584 -0.064 0.000 1.153 198 A CA 0.708 52.705 52.037 -0.066 0.000 0.692 198 A CB -0.177 18.789 19.000 -0.058 0.000 0.799 198 A HN 0.518 nan 8.150 nan 0.000 0.458 199 N N 0.555 119.213 118.700 -0.071 0.000 2.790 199 N HA 0.226 4.966 4.740 -0.000 0.000 0.256 199 N C -3.007 172.463 175.510 -0.068 0.000 1.409 199 N CA -0.797 52.216 53.050 -0.062 0.000 0.799 199 N CB 1.732 40.186 38.487 -0.055 0.000 1.170 199 N HN 0.317 nan 8.380 nan 0.000 0.507 200 P HA 0.204 nan 4.420 nan 0.000 0.318 200 P C 0.733 178.000 177.300 -0.055 0.000 1.309 200 P CA -0.145 62.910 63.100 -0.075 0.000 0.736 200 P CB 1.713 33.358 31.700 -0.091 0.000 1.440 201 E N -0.605 119.566 120.200 -0.048 0.000 2.047 201 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 201 E C 0.279 176.863 176.600 -0.027 0.000 0.987 201 E CA 1.225 57.605 56.400 -0.033 0.000 0.799 201 E CB 0.035 29.721 29.700 -0.024 0.000 0.752 201 E HN 0.320 nan 8.360 nan 0.000 0.449 202 K N -2.471 117.913 120.400 -0.027 0.000 2.925 202 K HA 0.065 4.385 4.320 -0.000 0.000 0.349 202 K C -0.120 176.468 176.600 -0.019 0.000 1.309 202 K CA 0.501 56.775 56.287 -0.022 0.000 1.066 202 K CB -0.021 32.468 32.500 -0.017 0.000 1.327 202 K HN 0.172 nan 8.250 nan 0.000 0.436 203 G N 2.625 111.414 108.800 -0.019 0.000 2.216 203 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.269 203 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.269 203 G C 0.095 174.983 174.900 -0.019 0.000 0.981 203 G CA 1.292 46.382 45.100 -0.017 0.000 0.658 203 G HN 0.572 nan 8.290 nan 0.000 0.539 204 K N 1.197 121.582 120.400 -0.025 0.000 2.154 204 K HA 0.453 4.773 4.320 -0.000 0.000 0.264 204 K C 0.726 177.301 176.600 -0.042 0.000 1.008 204 K CA -0.357 55.911 56.287 -0.031 0.000 0.937 204 K CB 0.315 32.793 32.500 -0.036 0.000 1.002 204 K HN 0.493 nan 8.250 nan 0.000 0.469 205 E N 3.889 124.060 120.200 -0.048 0.000 2.259 205 E HA 0.062 4.412 4.350 -0.000 0.000 0.281 205 E C -0.291 176.257 176.600 -0.086 0.000 1.027 205 E CA -0.524 55.844 56.400 -0.052 0.000 0.838 205 E CB 0.948 30.626 29.700 -0.036 0.000 1.066 205 E HN 0.523 nan 8.360 nan 0.000 0.401 206 M N 3.468 123.023 119.600 -0.074 0.000 2.508 206 M HA -0.131 4.349 4.480 -0.000 0.000 0.447 206 M C -0.011 176.212 176.300 -0.130 0.000 1.654 206 M CA 0.589 55.836 55.300 -0.088 0.000 0.944 206 M CB 0.055 32.620 32.600 -0.058 0.000 2.088 206 M HN 0.523 nan 8.290 nan 0.000 0.506 207 R N 2.639 123.014 120.500 -0.209 0.000 3.151 207 R HA 0.282 4.622 4.340 -0.000 0.000 0.283 207 R C 0.298 176.499 176.300 -0.164 0.000 1.140 207 R CA 0.997 56.859 56.100 -0.397 0.000 1.162 207 R CB 0.327 30.358 30.300 -0.449 0.000 1.121 207 R HN 0.812 nan 8.270 nan 0.000 0.552 208 T N -3.277 111.278 114.554 0.002 0.000 2.887 208 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 208 T C -2.143 172.662 174.700 0.176 0.000 1.087 208 T CA -1.823 60.379 62.100 0.169 0.000 1.009 208 T CB 1.940 70.966 68.868 0.264 0.000 1.203 208 T HN 0.327 nan 8.240 nan 0.000 0.518 209 P HA -0.085 nan 4.420 nan 0.000 0.217 209 P C 0.451 177.802 177.300 0.086 0.000 1.148 209 P CA 1.334 64.481 63.100 0.079 0.000 0.828 209 P CB -0.056 31.673 31.700 0.047 0.000 0.783 210 D N -1.213 119.237 120.400 0.085 0.000 2.123 210 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 210 D C 1.932 178.239 176.300 0.012 0.000 0.976 210 D CA 1.149 55.158 54.000 0.015 0.000 0.831 210 D CB -1.198 39.572 40.800 -0.049 0.000 0.974 210 D HN 0.319 nan 8.370 nan 0.000 0.469 211 H N 0.797 119.897 119.070 0.049 0.000 2.352 211 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 211 H C 1.918 177.320 175.328 0.124 0.000 1.097 211 H CA 1.463 57.557 56.048 0.076 0.000 1.311 211 H CB -0.000 29.795 29.762 0.055 0.000 1.377 211 H HN 0.254 nan 8.280 nan 0.000 0.504 212 E N 0.242 120.580 120.200 0.230 0.000 2.017 212 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 212 E C 1.756 178.497 176.600 0.235 0.000 0.997 212 E CA 1.249 57.773 56.400 0.206 0.000 0.804 212 E CB -0.002 29.764 29.700 0.111 0.000 0.757 212 E HN 0.487 nan 8.360 nan 0.000 0.448 213 D N 0.005 120.483 120.400 0.129 0.000 2.158 213 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 213 D C 1.964 178.329 176.300 0.110 0.000 0.995 213 D CA 1.340 55.389 54.000 0.081 0.000 0.846 213 D CB -0.349 40.460 40.800 0.014 0.000 0.941 213 D HN 0.140 nan 8.370 nan 0.000 0.456 214 T N 0.394 115.013 114.554 0.108 0.000 2.770 214 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 214 T C 1.690 176.443 174.700 0.087 0.000 1.039 214 T CA 0.456 62.597 62.100 0.068 0.000 1.142 214 T CB -0.494 68.390 68.868 0.026 0.000 0.868 214 T HN 0.103 nan 8.240 nan 0.000 0.435 215 F N 1.296 121.303 119.950 0.095 0.000 2.115 215 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 215 F C 1.720 177.540 175.800 0.033 0.000 1.092 215 F CA 1.209 59.263 58.000 0.090 0.000 1.245 215 F CB -0.520 38.571 39.000 0.151 0.000 0.995 215 F HN 0.078 nan 8.300 nan 0.000 0.481 216 F N 0.907 120.769 119.950 -0.147 0.000 2.128 216 F HA -0.078 4.449 4.527 0.000 0.000 0.295 216 F C 2.515 178.197 175.800 -0.196 0.000 1.100 216 F CA 1.507 59.392 58.000 -0.191 0.000 1.260 216 F CB -0.713 38.265 39.000 -0.037 0.000 1.009 216 F HN -0.145 nan 8.300 nan 0.000 0.476 217 R N 0.078 120.542 120.500 -0.059 0.000 2.073 217 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 217 R C 1.707 177.925 176.300 -0.136 0.000 1.134 217 R CA 1.668 57.731 56.100 -0.061 0.000 0.952 217 R CB -1.076 29.210 30.300 -0.022 0.000 0.850 217 R HN 0.226 nan 8.270 nan 0.000 0.433 218 D N 1.110 121.398 120.400 -0.186 0.000 2.116 218 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 218 D C 1.877 177.995 176.300 -0.303 0.000 0.998 218 D CA 1.004 54.873 54.000 -0.218 0.000 0.836 218 D CB -0.227 40.439 40.800 -0.224 0.000 0.951 218 D HN 0.028 nan 8.370 nan 0.000 0.449 219 L N 0.015 120.930 121.223 -0.514 0.000 1.993 219 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 219 L C 1.911 178.569 176.870 -0.354 0.000 1.074 219 L CA 1.504 56.011 54.840 -0.554 0.000 0.746 219 L CB -0.191 41.303 42.059 -0.943 0.000 0.896 219 L HN 0.116 nan 8.230 nan 0.000 0.435 220 V N -4.207 115.503 119.914 -0.341 0.000 3.330 220 V HA 0.577 4.697 4.120 -0.000 0.000 0.309 220 V C 1.037 177.106 176.094 -0.041 0.000 1.481 220 V CA 0.226 62.428 62.300 -0.163 0.000 1.068 220 V CB -0.193 31.548 31.823 -0.136 0.000 0.935 220 V HN 0.608 nan 8.190 nan 0.000 0.453 221 G N 0.071 108.842 108.800 -0.049 0.000 2.143 221 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 221 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 221 G C -0.362 174.633 174.900 0.157 0.000 0.991 221 G CA 0.792 45.907 45.100 0.025 0.000 0.689 221 G HN 1.581 nan 8.290 nan 0.000 0.522 222 Y N -0.391 119.934 120.300 0.041 0.000 2.592 222 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 222 Y C -0.891 175.117 175.900 0.179 0.000 1.136 222 Y CA -0.658 57.493 58.100 0.084 0.000 1.042 222 Y CB 1.633 40.134 38.460 0.069 0.000 1.325 222 Y HN 0.719 nan 8.280 nan 0.000 0.457 223 S N 5.839 120.887 115.700 -1.087 0.000 2.677 223 S HA 0.372 4.842 4.470 -0.000 0.000 0.283 223 S C 0.058 174.052 174.600 -1.011 0.000 1.159 223 S CA -0.654 57.120 58.200 -0.711 0.000 1.001 223 S CB 0.946 64.001 63.200 -0.242 0.000 1.032 223 S HN 0.898 nan 8.310 nan 0.000 0.487 224 I N 4.455 124.686 120.570 -0.566 0.000 2.676 224 I HA 0.170 4.340 4.170 -0.000 0.000 0.259 224 I C 1.299 177.319 176.117 -0.162 0.000 1.194 224 I CA 1.522 62.708 61.300 -0.191 0.000 1.473 224 I CB -0.572 37.438 38.000 0.016 0.000 1.096 224 I HN 1.076 nan 8.210 nan 0.000 0.443 225 G N 0.214 108.892 108.800 -0.204 0.000 2.749 225 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.242 225 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.242 225 G C 0.615 175.473 174.900 -0.070 0.000 1.364 225 G CA 0.251 45.281 45.100 -0.117 0.000 0.888 225 G HN 0.410 nan 8.290 nan 0.000 0.566 226 T N -1.984 112.563 114.554 -0.012 0.000 3.054 226 T HA 0.194 4.544 4.350 -0.000 0.000 0.259 226 T C 2.411 177.180 174.700 0.115 0.000 1.092 226 T CA 1.903 64.040 62.100 0.061 0.000 1.121 226 T CB -0.004 68.921 68.868 0.094 0.000 0.912 226 T HN 1.142 nan 8.240 nan 0.000 0.489 227 L N 1.585 122.834 121.223 0.043 0.000 2.179 227 L HA 0.430 4.770 4.340 -0.000 0.000 0.208 227 L C 2.459 179.343 176.870 0.023 0.000 1.096 227 L CA 1.595 56.456 54.840 0.034 0.000 0.779 227 L CB -1.075 40.984 42.059 -0.000 0.000 0.922 227 L HN 0.369 nan 8.230 nan 0.000 0.443 228 G N -0.212 108.584 108.800 -0.007 0.000 2.434 228 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.214 228 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.214 228 G C 1.562 176.413 174.900 -0.082 0.000 1.202 228 G CA 0.847 45.931 45.100 -0.026 0.000 0.788 228 G HN 0.370 nan 8.290 nan 0.000 0.539 229 I N 0.688 121.159 120.570 -0.166 0.000 2.423 229 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 229 I C 2.356 178.197 176.117 -0.459 0.000 1.151 229 I CA 1.302 62.412 61.300 -0.318 0.000 1.421 229 I CB -0.278 37.459 38.000 -0.437 0.000 1.079 229 I HN 0.288 nan 8.210 nan 0.000 0.431 230 H N -0.532 118.395 119.070 -0.238 0.000 2.436 230 H HA 0.121 4.677 4.556 0.000 0.000 0.294 230 H C 2.229 177.475 175.328 -0.136 0.000 1.048 230 H CA 1.003 56.922 56.048 -0.215 0.000 1.353 230 H CB -0.014 29.636 29.762 -0.187 0.000 1.414 230 H HN 0.213 nan 8.280 nan 0.000 0.536 231 R N -0.065 120.420 120.500 -0.024 0.000 2.090 231 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 231 R C 1.873 178.147 176.300 -0.044 0.000 1.110 231 R CA 0.751 56.836 56.100 -0.026 0.000 0.973 231 R CB -0.337 29.954 30.300 -0.015 0.000 0.869 231 R HN 0.201 nan 8.270 nan 0.000 0.440 232 L N 0.662 121.846 121.223 -0.065 0.000 1.994 232 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 232 L C 2.241 179.071 176.870 -0.068 0.000 1.071 232 L CA 2.142 56.949 54.840 -0.056 0.000 0.745 232 L CB -1.111 40.911 42.059 -0.061 0.000 0.892 232 L HN 0.175 nan 8.230 nan 0.000 0.431 233 G N -0.604 108.132 108.800 -0.106 0.000 2.440 233 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 233 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 233 G C 1.597 176.453 174.900 -0.073 0.000 1.154 233 G CA 0.974 46.019 45.100 -0.092 0.000 0.767 233 G HN 0.421 nan 8.290 nan 0.000 0.552 234 L N -0.185 121.000 121.223 -0.063 0.000 2.131 234 L HA 0.115 4.455 4.340 -0.000 0.000 0.210 234 L C 2.478 179.285 176.870 -0.106 0.000 1.092 234 L CA 1.472 56.278 54.840 -0.056 0.000 0.759 234 L CB -0.348 41.702 42.059 -0.015 0.000 0.903 234 L HN 0.200 nan 8.230 nan 0.000 0.435 235 L N -1.418 119.744 121.223 -0.102 0.000 2.049 235 L HA -0.068 4.272 4.340 -0.000 0.000 0.203 235 L C 2.297 179.047 176.870 -0.201 0.000 1.074 235 L CA 1.374 56.131 54.840 -0.140 0.000 0.749 235 L CB -0.331 41.673 42.059 -0.092 0.000 0.907 235 L HN 0.211 nan 8.230 nan 0.000 0.439 236 L N -1.349 119.792 121.223 -0.137 0.000 2.042 236 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 236 L C 2.527 179.267 176.870 -0.216 0.000 1.076 236 L CA 1.361 56.123 54.840 -0.130 0.000 0.749 236 L CB -0.739 41.340 42.059 0.034 0.000 0.893 236 L HN 0.249 nan 8.230 nan 0.000 0.432 237 S N 0.272 115.869 115.700 -0.172 0.000 2.354 237 S HA -0.173 4.297 4.470 -0.000 0.000 0.219 237 S C 1.939 176.411 174.600 -0.213 0.000 1.035 237 S CA 1.310 59.398 58.200 -0.186 0.000 1.037 237 S CB -0.454 62.681 63.200 -0.109 0.000 0.956 237 S HN 0.301 nan 8.310 nan 0.000 0.428 238 L N 1.201 122.276 121.223 -0.247 0.000 2.187 238 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 238 L C 2.422 179.204 176.870 -0.147 0.000 1.100 238 L CA 0.920 55.569 54.840 -0.319 0.000 0.765 238 L CB -0.643 41.030 42.059 -0.644 0.000 0.904 238 L HN 0.293 nan 8.230 nan 0.000 0.437 239 S N -0.251 115.281 115.700 -0.281 0.000 2.377 239 S HA -0.018 4.452 4.470 -0.000 0.000 0.223 239 S C 2.253 176.770 174.600 -0.139 0.000 1.030 239 S CA 0.869 58.867 58.200 -0.337 0.000 0.970 239 S CB -0.077 62.544 63.200 -0.965 0.000 0.830 239 S HN 0.471 nan 8.310 nan 0.000 0.473 240 A N 1.230 123.893 122.820 -0.262 0.000 1.903 240 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 240 A C 2.280 179.919 177.584 0.092 0.000 1.191 240 A CA 1.867 53.788 52.037 -0.193 0.000 0.638 240 A CB -1.025 17.324 19.000 -1.084 0.000 0.823 240 A HN 0.351 nan 8.150 nan 0.000 0.451 241 V N -1.543 118.420 119.914 0.081 0.000 2.719 241 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 241 V C 2.148 178.380 176.094 0.231 0.000 1.065 241 V CA 1.669 64.118 62.300 0.248 0.000 1.086 241 V CB -0.714 31.254 31.823 0.241 0.000 0.700 241 V HN 0.645 nan 8.190 nan 0.000 0.467 242 F N 0.203 120.202 119.950 0.082 0.000 2.128 242 F HA -0.129 4.398 4.527 0.000 0.000 0.295 242 F C 1.933 177.652 175.800 -0.136 0.000 1.100 242 F CA 1.676 59.656 58.000 -0.035 0.000 1.260 242 F CB -0.314 38.609 39.000 -0.128 0.000 1.009 242 F HN 0.165 nan 8.300 nan 0.000 0.476 243 F N 0.403 120.431 119.950 0.130 0.000 2.293 243 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 243 F C 2.652 178.457 175.800 0.009 0.000 1.086 243 F CA 1.353 59.384 58.000 0.051 0.000 1.375 243 F CB -1.088 38.045 39.000 0.221 0.000 1.045 243 F HN -0.088 nan 8.300 nan 0.000 0.516 244 S N -0.050 115.789 115.700 0.233 0.000 2.368 244 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 244 S C 2.418 177.076 174.600 0.098 0.000 1.030 244 S CA 1.094 59.410 58.200 0.193 0.000 0.999 244 S CB -0.687 62.669 63.200 0.260 0.000 0.844 244 S HN 0.379 nan 8.310 nan 0.000 0.459 245 A N 1.832 124.651 122.820 -0.002 0.000 1.858 245 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 245 A C 2.096 179.631 177.584 -0.082 0.000 1.190 245 A CA 1.152 53.162 52.037 -0.045 0.000 0.617 245 A CB -0.919 17.992 19.000 -0.149 0.000 0.827 245 A HN 0.422 nan 8.150 nan 0.000 0.443 246 L N 0.456 121.538 121.223 -0.234 0.000 1.997 246 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 246 L C 2.984 179.827 176.870 -0.045 0.000 1.074 246 L CA 2.737 57.461 54.840 -0.193 0.000 0.763 246 L CB -0.925 40.991 42.059 -0.238 0.000 0.890 246 L HN 0.808 nan 8.230 nan 0.000 0.434 247 C N -1.271 118.031 119.300 0.003 0.000 2.432 247 C HA -0.127 4.333 4.460 -0.000 0.000 0.280 247 C C 2.626 177.648 174.990 0.055 0.000 1.353 247 C CA 0.032 59.029 59.018 -0.036 0.000 1.766 247 C CB -0.600 27.133 27.740 -0.011 0.000 1.924 247 C HN 0.486 nan 8.230 nan 0.000 0.509 248 M N 0.543 120.224 119.600 0.134 0.000 2.325 248 M HA 0.172 4.652 4.480 -0.000 0.000 0.265 248 M C 2.102 178.498 176.300 0.161 0.000 1.094 248 M CA 0.931 56.354 55.300 0.204 0.000 1.161 248 M CB -1.351 31.392 32.600 0.239 0.000 1.358 248 M HN 0.429 nan 8.290 nan 0.000 0.446 249 I N 1.704 122.342 120.570 0.114 0.000 2.423 249 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 249 I C 2.062 178.237 176.117 0.097 0.000 1.151 249 I CA 1.183 62.546 61.300 0.105 0.000 1.421 249 I CB -0.335 37.699 38.000 0.057 0.000 1.079 249 I HN 0.334 nan 8.210 nan 0.000 0.431 250 I N -3.612 117.015 120.570 0.095 0.000 3.030 250 I HA 0.050 4.220 4.170 -0.000 0.000 0.270 250 I C 0.796 177.031 176.117 0.197 0.000 1.211 250 I CA 0.250 61.628 61.300 0.130 0.000 1.479 250 I CB -1.043 37.028 38.000 0.118 0.000 1.105 250 I HN -0.071 nan 8.210 nan 0.000 0.447 251 T N 2.517 117.184 114.554 0.188 0.000 2.737 251 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 251 T C 1.006 175.728 174.700 0.037 0.000 0.922 251 T CA 0.861 63.046 62.100 0.141 0.000 1.079 251 T CB 0.885 69.853 68.868 0.167 0.000 0.892 251 T HN 0.734 nan 8.240 nan 0.000 0.514 252 G N 3.106 111.929 108.800 0.037 0.000 2.195 252 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 252 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 252 G C 0.955 175.926 174.900 0.118 0.000 0.984 252 G CA 0.954 46.132 45.100 0.129 0.000 0.633 252 G HN 0.863 nan 8.290 nan 0.000 0.525 253 T N -1.604 113.036 114.554 0.142 0.000 3.114 253 T HA 0.433 4.783 4.350 -0.000 0.000 0.240 253 T C 2.331 177.141 174.700 0.183 0.000 0.983 253 T CA 1.284 63.461 62.100 0.128 0.000 1.151 253 T CB -0.185 68.741 68.868 0.096 0.000 0.974 253 T HN 1.146 nan 8.240 nan 0.000 0.442 254 I N -4.014 116.664 120.570 0.180 0.000 4.288 254 I HA 0.516 4.686 4.170 -0.000 0.000 0.331 254 I C 0.053 176.264 176.117 0.157 0.000 1.322 254 I CA -0.853 60.545 61.300 0.163 0.000 1.149 254 I CB 0.900 38.983 38.000 0.140 0.000 1.112 254 I HN 0.243 nan 8.210 nan 0.000 0.403 255 W N 2.842 124.073 121.300 -0.115 0.000 2.756 255 W HA 0.343 5.003 4.660 -0.000 0.000 0.333 255 W C -1.441 174.927 176.519 -0.252 0.000 1.025 255 W CA -0.877 56.238 57.345 -0.383 0.000 1.246 255 W CB 1.993 31.093 29.460 -0.601 0.000 1.358 255 W HN 0.155 nan 8.180 nan 0.000 0.444 256 F N 1.386 120.989 119.950 -0.579 0.000 2.729 256 F HA 0.365 4.892 4.527 -0.000 0.000 0.315 256 F C 0.363 175.944 175.800 -0.364 0.000 1.102 256 F CA -0.542 57.308 58.000 -0.250 0.000 1.204 256 F CB -0.222 38.692 39.000 -0.143 0.000 1.052 256 F HN -0.157 nan 8.300 nan 0.000 0.551 257 D N 0.314 120.084 120.400 -1.049 0.000 2.567 257 D HA 0.183 4.823 4.640 -0.000 0.000 0.275 257 D C 0.015 176.241 176.300 -0.123 0.000 1.195 257 D CA -0.343 53.288 54.000 -0.615 0.000 1.087 257 D CB 0.408 40.637 40.800 -0.951 0.000 1.165 257 D HN 0.030 nan 8.370 nan 0.000 0.609 258 Q N -0.091 119.756 119.800 0.078 0.000 2.304 258 Q HA 0.032 4.372 4.340 -0.000 0.000 0.260 258 Q C 0.750 177.047 176.000 0.496 0.000 0.965 258 Q CA -0.000 55.973 55.803 0.284 0.000 0.898 258 Q CB 0.984 29.847 28.738 0.208 0.000 1.196 258 Q HN 0.558 nan 8.270 nan 0.000 0.402 259 W N 1.853 123.485 121.300 0.555 0.000 2.363 259 W HA -0.185 4.475 4.660 -0.000 0.000 0.296 259 W C 2.058 178.820 176.519 0.405 0.000 1.212 259 W CA 0.855 58.415 57.345 0.358 0.000 1.260 259 W CB 0.061 29.601 29.460 0.133 0.000 1.131 259 W HN 0.562 nan 8.180 nan 0.000 0.530 260 V N 0.584 120.795 119.914 0.494 0.000 2.469 260 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 260 V C 1.613 177.969 176.094 0.436 0.000 1.064 260 V CA 2.468 64.854 62.300 0.144 0.000 1.066 260 V CB -0.447 31.086 31.823 -0.483 0.000 0.667 260 V HN 0.049 nan 8.190 nan 0.000 0.461 261 D N -1.222 119.423 120.400 0.408 0.000 2.224 261 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 261 D C 1.580 178.130 176.300 0.416 0.000 0.965 261 D CA 1.291 55.507 54.000 0.361 0.000 0.852 261 D CB -0.300 40.695 40.800 0.326 0.000 0.947 261 D HN 0.826 nan 8.370 nan 0.000 0.494 262 W N 0.248 121.652 121.300 0.173 0.000 2.387 262 W HA -0.202 4.458 4.660 -0.000 0.000 0.272 262 W C 1.189 177.639 176.519 -0.115 0.000 1.224 262 W CA 0.815 58.034 57.345 -0.210 0.000 1.210 262 W CB -0.453 28.444 29.460 -0.939 0.000 1.125 262 W HN -0.038 nan 8.180 nan 0.000 0.572 263 W N 0.545 122.021 121.300 0.294 0.000 2.595 263 W HA -0.040 4.620 4.660 -0.000 0.000 0.257 263 W C 2.430 178.825 176.519 -0.207 0.000 1.267 263 W CA 1.099 58.444 57.345 0.000 0.000 1.300 263 W CB -0.829 28.740 29.460 0.182 0.000 1.120 263 W HN -0.018 nan 8.180 nan 0.000 0.618 264 Q N 0.310 120.152 119.800 0.069 0.000 2.234 264 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 264 Q C 2.216 178.184 176.000 -0.053 0.000 0.980 264 Q CA 1.891 57.708 55.803 0.024 0.000 0.869 264 Q CB -0.756 28.024 28.738 0.071 0.000 0.912 264 Q HN 0.669 nan 8.270 nan 0.000 0.436 265 W N -0.103 121.094 121.300 -0.171 0.000 2.318 265 W HA -0.257 4.403 4.660 0.000 0.000 0.313 265 W C 1.590 178.088 176.519 -0.035 0.000 1.221 265 W CA 0.672 57.898 57.345 -0.197 0.000 1.266 265 W CB -1.312 27.885 29.460 -0.437 0.000 1.150 265 W HN 0.348 nan 8.180 nan 0.000 0.496 266 W N 2.066 122.523 121.300 -1.405 0.000 2.354 266 W HA -0.191 4.469 4.660 -0.000 0.000 0.315 266 W C 2.253 178.532 176.519 -0.399 0.000 1.206 266 W CA 2.190 58.664 57.345 -1.452 0.000 1.290 266 W CB -0.870 27.765 29.460 -1.375 0.000 1.152 266 W HN -0.172 nan 8.180 nan 0.000 0.489 267 V N 1.841 121.644 119.914 -0.185 0.000 3.141 267 V HA -0.131 3.989 4.120 -0.000 0.000 0.265 267 V C 1.390 177.410 176.094 -0.124 0.000 1.126 267 V CA 1.579 63.738 62.300 -0.234 0.000 1.141 267 V CB -0.482 31.277 31.823 -0.106 0.000 0.743 267 V HN 0.054 nan 8.190 nan 0.000 0.492 268 K N 0.054 120.418 120.400 -0.060 0.000 2.593 268 K HA 0.340 4.660 4.320 -0.000 0.000 0.208 268 K C -0.088 176.443 176.600 -0.115 0.000 1.051 268 K CA -0.276 55.989 56.287 -0.036 0.000 1.111 268 K CB 0.390 32.881 32.500 -0.016 0.000 0.849 268 K HN 0.382 nan 8.250 nan 0.000 0.479 269 L N 1.539 122.610 121.223 -0.253 0.000 2.453 269 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 269 L C -1.640 174.634 176.870 -0.992 0.000 1.182 269 L CA -1.425 52.900 54.840 -0.858 0.000 0.858 269 L CB 0.581 41.543 42.059 -1.829 0.000 1.120 269 L HN -0.091 nan 8.230 nan 0.000 0.474 270 P HA -0.081 nan 4.420 nan 0.000 0.236 270 P C 0.538 177.731 177.300 -0.179 0.000 1.177 270 P CA 0.718 63.646 63.100 -0.287 0.000 0.773 270 P CB 0.160 31.821 31.700 -0.066 0.000 0.878 271 W N -1.794 119.311 121.300 -0.324 0.000 3.353 271 W HA 0.251 4.911 4.660 -0.000 0.000 0.304 271 W C -0.143 176.292 176.519 -0.140 0.000 1.273 271 W CA -0.281 56.898 57.345 -0.277 0.000 1.773 271 W CB -1.511 27.715 29.460 -0.390 0.000 1.095 271 W HN 0.251 nan 8.180 nan 0.000 0.676 272 W N -1.967 119.242 121.300 -0.151 0.000 1.320 272 W HA 0.592 5.252 4.660 -0.000 0.000 0.188 272 W C 1.508 177.921 176.519 -0.177 0.000 0.754 272 W CA -0.718 56.542 57.345 -0.141 0.000 0.819 272 W CB -1.192 28.160 29.460 -0.181 0.000 0.850 272 W HN -0.182 nan 8.180 nan 0.000 0.474 273 A N 2.143 125.079 122.820 0.194 0.000 1.958 273 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 273 A C 1.744 179.349 177.584 0.035 0.000 1.178 273 A CA 2.429 54.511 52.037 0.075 0.000 0.642 273 A CB -0.701 18.295 19.000 -0.006 0.000 0.816 273 A HN 0.409 nan 8.150 nan 0.000 0.453 274 N N -1.184 117.543 118.700 0.044 0.000 2.250 274 N HA 0.139 4.879 4.740 -0.000 0.000 0.190 274 N C -0.128 175.401 175.510 0.033 0.000 1.116 274 N CA -0.177 52.889 53.050 0.028 0.000 0.881 274 N CB 0.124 38.626 38.487 0.025 0.000 1.006 274 N HN 0.329 nan 8.380 nan 0.000 0.491 275 I N 2.832 123.434 120.570 0.054 0.000 2.880 275 I HA -0.033 4.137 4.170 -0.000 0.000 0.296 275 I C -1.991 174.138 176.117 0.019 0.000 1.220 275 I CA -1.032 60.297 61.300 0.048 0.000 1.435 275 I CB -0.082 37.963 38.000 0.075 0.000 1.339 275 I HN -0.020 nan 8.210 nan 0.000 0.583 276 P HA 0.609 nan 4.420 nan 0.000 0.300 276 P C -0.377 176.921 177.300 -0.003 0.000 1.375 276 P CA -0.314 62.787 63.100 0.002 0.000 0.864 276 P CB 1.445 33.148 31.700 0.005 0.000 0.958 277 G N 0.975 109.766 108.800 -0.015 0.000 2.356 277 G HA2 0.493 4.453 3.960 -0.000 0.000 0.300 277 G HA3 0.493 4.453 3.960 -0.000 0.000 0.300 277 G C -0.260 174.619 174.900 -0.035 0.000 1.331 277 G CA 0.632 45.720 45.100 -0.019 0.000 0.905 277 G HN 0.726 nan 8.290 nan 0.000 0.587 278 G N -0.944 107.836 108.800 -0.033 0.000 2.569 278 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.259 278 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.259 278 G C 0.984 175.858 174.900 -0.043 0.000 1.263 278 G CA 0.451 45.524 45.100 -0.045 0.000 0.928 278 G HN 1.396 nan 8.290 nan 0.000 0.572 279 I N 1.322 121.861 120.570 -0.052 0.000 2.716 279 I HA 0.038 4.208 4.170 -0.000 0.000 0.259 279 I C 1.481 177.573 176.117 -0.043 0.000 1.172 279 I CA 1.125 62.400 61.300 -0.042 0.000 1.478 279 I CB -0.742 37.233 38.000 -0.042 0.000 1.104 279 I HN 0.429 nan 8.210 nan 0.000 0.439 280 N N 1.506 120.170 118.700 -0.060 0.000 2.610 280 N HA 0.369 5.109 4.740 -0.000 0.000 0.309 280 N C 0.334 175.813 175.510 -0.051 0.000 1.536 280 N CA 0.119 53.134 53.050 -0.058 0.000 0.954 280 N CB 1.641 40.078 38.487 -0.084 0.000 1.310 280 N HN 0.273 nan 8.380 nan 0.000 0.502 281 G N 0.000 108.778 108.800 -0.037 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925