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 3dwg_1_A DATA FIRST_RESID -1 DATA SEQUENCE RHMTRYDSLL QALGNTPLVG LQRLSPRWDD GRDGPHVRLW AKLEDRNPTG DATA SEQUENCE SIKDRPAVRM IEQAEADGLL RPGATILEPT SGNTGISLAM AARLKGYRLI DATA SEQUENCE CVMPENTSVE RRQLLELYGA QIIFSAAEGG SNTAVATAKE LAATNPSWVM DATA SEQUENCE LYQYGNPANT DSHYCGTGPE LLADLPEITH FVAGLGTTGT LMGTGRFLRE DATA SEQUENCE HVANVKIVAA EPRYGEGVYA LRNMDEGFVP ELYDPEILTA RYSVGAVDAV DATA SEQUENCE RRTRELVHTE GIFAGISTGA VLHAALGVGA GALAAGERAD IALVVADAGW DATA SEQUENCE KYLSTGAYAG SLDDAETALE GQLWA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.236 176.300 -0.107 0.000 0.893 -1 R CA 0.000 56.004 56.100 -0.161 0.000 0.921 -1 R CB 0.000 30.105 30.300 -0.325 0.000 0.687 0 H N 1.004 120.096 119.070 0.037 0.000 2.862 0 H HA -0.180 4.378 4.556 0.003 0.000 0.290 0 H C -0.734 174.588 175.328 -0.009 0.000 1.211 0 H CA 1.642 57.700 56.048 0.016 0.000 1.140 0 H CB -1.274 28.490 29.762 0.003 0.000 1.341 0 H HN 0.461 nan 8.280 nan 0.000 0.392 1 M N -0.533 119.114 119.600 0.079 0.000 2.602 1 M HA 0.318 4.800 4.480 0.003 0.000 0.312 1 M C 1.244 177.477 176.300 -0.112 0.000 1.181 1 M CA 0.190 55.432 55.300 -0.095 0.000 0.910 1 M CB 2.152 34.588 32.600 -0.274 0.000 1.723 1 M HN 0.183 nan 8.290 nan 0.000 0.459 2 T N -2.452 111.974 114.554 -0.212 0.000 2.969 2 T HA 0.290 4.642 4.350 0.003 0.000 0.258 2 T C 0.480 175.064 174.700 -0.193 0.000 0.962 2 T CA -0.290 61.756 62.100 -0.091 0.000 0.903 2 T CB 0.371 69.239 68.868 -0.001 0.000 1.177 2 T HN 0.599 nan 8.240 nan 0.000 0.511 3 R N 0.360 120.641 120.500 -0.365 0.000 2.346 3 R HA 0.626 4.967 4.340 0.003 0.000 0.311 3 R C -1.719 174.273 176.300 -0.513 0.000 0.983 3 R CA -0.615 55.323 56.100 -0.270 0.000 0.880 3 R CB 0.823 31.039 30.300 -0.140 0.000 1.100 3 R HN 0.275 nan 8.270 nan 0.000 0.453 4 Y N 0.982 121.286 120.300 0.006 0.000 2.545 4 Y HA 0.199 4.750 4.550 0.003 0.000 0.348 4 Y C 0.286 176.187 175.900 0.001 0.000 1.002 4 Y CA -0.868 57.234 58.100 0.003 0.000 1.039 4 Y CB 2.093 40.554 38.460 0.002 0.000 1.271 4 Y HN 0.594 nan 8.280 nan 0.000 0.467 5 D N 0.495 120.994 120.400 0.164 0.000 2.340 5 D HA 0.086 4.728 4.640 0.003 0.000 0.220 5 D C -0.270 176.076 176.300 0.077 0.000 1.039 5 D CA 0.698 54.751 54.000 0.088 0.000 0.866 5 D CB 0.275 41.109 40.800 0.057 0.000 0.913 5 D HN 0.440 nan 8.370 nan 0.000 0.523 6 S N -1.608 114.150 115.700 0.096 0.000 2.611 6 S HA 0.146 4.617 4.470 0.003 0.000 0.270 6 S C 0.274 174.883 174.600 0.016 0.000 1.131 6 S CA -0.814 57.413 58.200 0.044 0.000 0.826 6 S CB 0.872 64.084 63.200 0.020 0.000 1.095 6 S HN -0.109 nan 8.310 nan 0.000 0.461 7 L N 1.245 122.462 121.223 -0.010 0.000 2.046 7 L HA 0.226 4.567 4.340 0.003 0.000 0.208 7 L C 2.079 178.894 176.870 -0.091 0.000 1.077 7 L CA 1.641 56.454 54.840 -0.046 0.000 0.747 7 L CB -0.975 41.069 42.059 -0.025 0.000 0.896 7 L HN 0.835 nan 8.230 nan 0.000 0.432 8 L N -1.172 120.010 121.223 -0.068 0.000 2.141 8 L HA -0.210 4.132 4.340 0.003 0.000 0.209 8 L C 2.490 179.298 176.870 -0.103 0.000 1.094 8 L CA 1.008 55.800 54.840 -0.081 0.000 0.763 8 L CB -0.433 41.593 42.059 -0.057 0.000 0.908 8 L HN 0.390 nan 8.230 nan 0.000 0.437 9 Q N -0.480 119.269 119.800 -0.085 0.000 2.364 9 Q HA -0.092 4.250 4.340 0.003 0.000 0.207 9 Q C 2.054 177.868 176.000 -0.310 0.000 0.970 9 Q CA 1.100 56.860 55.803 -0.071 0.000 0.888 9 Q CB -0.048 28.736 28.738 0.078 0.000 0.951 9 Q HN 0.529 nan 8.270 nan 0.000 0.469 10 A N 0.375 122.853 122.820 -0.570 0.000 2.251 10 A HA 0.072 4.394 4.320 0.003 0.000 0.209 10 A C 0.639 177.902 177.584 -0.535 0.000 1.187 10 A CA -0.318 51.056 52.037 -1.104 0.000 0.823 10 A CB -0.145 18.329 19.000 -0.877 0.000 0.846 10 A HN 0.312 nan 8.150 nan 0.000 0.486 11 L N 0.541 121.581 121.223 -0.305 0.000 2.593 11 L HA 0.360 4.702 4.340 0.003 0.000 0.287 11 L C 1.045 177.825 176.870 -0.149 0.000 1.243 11 L CA 1.536 56.269 54.840 -0.178 0.000 0.890 11 L CB -0.700 41.282 42.059 -0.128 0.000 1.134 11 L HN 0.971 nan 8.230 nan 0.000 0.502 12 G N 4.039 112.778 108.800 -0.102 0.000 2.562 12 G HA2 -0.330 3.632 3.960 0.003 0.000 0.250 12 G HA3 -0.330 3.632 3.960 0.003 0.000 0.250 12 G C 0.215 175.079 174.900 -0.060 0.000 1.269 12 G CA -0.126 44.931 45.100 -0.072 0.000 0.919 12 G HN 1.345 nan 8.290 nan 0.000 0.574 13 N N 0.205 118.874 118.700 -0.051 0.000 2.714 13 N HA -0.200 4.542 4.740 0.003 0.000 0.252 13 N C 0.844 176.352 175.510 -0.003 0.000 1.014 13 N CA 2.074 55.103 53.050 -0.034 0.000 0.735 13 N CB -1.696 36.781 38.487 -0.016 0.000 0.924 13 N HN 1.694 nan 8.380 nan 0.000 0.540 14 T N -2.086 112.471 114.554 0.004 0.000 2.868 14 T HA 0.482 4.834 4.350 0.003 0.000 0.292 14 T C -2.212 172.518 174.700 0.050 0.000 1.028 14 T CA -1.316 60.803 62.100 0.033 0.000 1.059 14 T CB 1.575 70.469 68.868 0.043 0.000 0.991 14 T HN -0.089 nan 8.240 nan 0.000 0.531 15 P HA 0.382 nan 4.420 nan 0.000 0.274 15 P C -1.046 176.319 177.300 0.108 0.000 1.231 15 P CA -0.715 62.438 63.100 0.088 0.000 0.790 15 P CB 0.365 32.123 31.700 0.096 0.000 0.951 16 L N 3.610 124.910 121.223 0.129 0.000 2.319 16 L HA 0.463 4.805 4.340 0.003 0.000 0.281 16 L C -1.234 175.812 176.870 0.294 0.000 1.005 16 L CA -0.443 54.510 54.840 0.189 0.000 0.828 16 L CB 1.448 43.576 42.059 0.114 0.000 1.227 16 L HN 0.034 nan 8.230 nan 0.000 0.415 17 V N 4.801 124.909 119.914 0.324 0.000 2.444 17 V HA 0.630 4.752 4.120 0.003 0.000 0.294 17 V C 0.781 177.042 176.094 0.279 0.000 1.022 17 V CA -0.552 61.917 62.300 0.281 0.000 0.850 17 V CB 1.439 33.343 31.823 0.135 0.000 0.992 17 V HN 0.884 nan 8.190 nan 0.000 0.426 18 G N 4.294 113.204 108.800 0.183 0.000 2.441 18 G HA2 0.418 4.380 3.960 0.003 0.000 0.243 18 G HA3 0.418 4.380 3.960 0.003 0.000 0.243 18 G C -0.251 174.388 174.900 -0.436 0.000 1.281 18 G CA -0.372 44.499 45.100 -0.382 0.000 0.854 18 G HN 0.693 nan 8.290 nan 0.000 0.560 19 L N 2.586 123.553 121.223 -0.427 0.000 2.494 19 L HA 0.205 4.547 4.340 0.003 0.000 0.251 19 L C 1.521 178.124 176.870 -0.443 0.000 1.119 19 L CA -0.309 54.338 54.840 -0.321 0.000 1.026 19 L CB 0.742 42.717 42.059 -0.140 0.000 1.370 19 L HN 0.687 nan 8.230 nan 0.000 0.426 20 Q N 0.350 119.694 119.800 -0.760 0.000 2.170 20 Q HA -0.143 4.199 4.340 0.003 0.000 0.203 20 Q C 1.824 177.625 176.000 -0.333 0.000 0.976 20 Q CA 1.504 56.786 55.803 -0.867 0.000 0.858 20 Q CB 0.142 28.231 28.738 -1.081 0.000 0.907 20 Q HN 0.572 nan 8.270 nan 0.000 0.433 21 R N -0.074 120.281 120.500 -0.242 0.000 2.100 21 R HA 0.066 4.407 4.340 0.003 0.000 0.220 21 R C 2.139 178.394 176.300 -0.075 0.000 1.091 21 R CA 0.557 56.580 56.100 -0.127 0.000 0.986 21 R CB 0.074 30.309 30.300 -0.109 0.000 0.888 21 R HN 0.205 nan 8.270 nan 0.000 0.444 22 L N 0.644 121.819 121.223 -0.080 0.000 2.313 22 L HA 0.042 4.383 4.340 0.003 0.000 0.214 22 L C 0.642 177.498 176.870 -0.023 0.000 1.119 22 L CA 0.139 54.950 54.840 -0.047 0.000 0.809 22 L CB -0.058 41.970 42.059 -0.051 0.000 0.933 22 L HN -0.008 nan 8.230 nan 0.000 0.449 23 S N 0.529 116.229 115.700 0.000 0.000 2.552 23 S HA 0.014 4.485 4.470 0.003 0.000 0.289 23 S C -1.305 173.324 174.600 0.048 0.000 1.304 23 S CA -0.910 57.323 58.200 0.056 0.000 1.063 23 S CB 1.004 64.326 63.200 0.203 0.000 0.848 23 S HN 0.014 nan 8.310 nan 0.000 0.499 24 P HA -0.079 nan 4.420 nan 0.000 0.216 24 P C 0.286 177.615 177.300 0.047 0.000 1.150 24 P CA 1.077 64.191 63.100 0.023 0.000 0.837 24 P CB 0.253 31.956 31.700 0.005 0.000 0.786 25 R N -1.747 118.797 120.500 0.073 0.000 2.772 25 R HA 0.048 4.389 4.340 0.003 0.000 0.288 25 R C 0.282 176.655 176.300 0.123 0.000 1.365 25 R CA -0.519 55.638 56.100 0.096 0.000 1.023 25 R CB -0.149 30.192 30.300 0.069 0.000 1.261 25 R HN 0.043 nan 8.270 nan 0.000 0.422 26 W N 4.278 125.555 121.300 -0.040 0.000 2.355 26 W HA -0.061 4.601 4.660 0.003 0.000 0.309 26 W C -0.565 175.930 176.519 -0.039 0.000 1.206 26 W CA 1.578 58.870 57.345 -0.089 0.000 1.284 26 W CB 0.419 29.804 29.460 -0.126 0.000 1.145 26 W HN 0.479 nan 8.180 nan 0.000 0.502 27 D N 1.011 121.447 120.400 0.060 0.000 2.269 27 D HA 0.062 4.704 4.640 0.003 0.000 0.244 27 D C -0.847 175.498 176.300 0.074 0.000 0.992 27 D CA -0.460 53.550 54.000 0.016 0.000 0.894 27 D CB 1.319 42.169 40.800 0.083 0.000 1.248 27 D HN -0.218 nan 8.370 nan 0.000 0.468 28 D N 0.713 121.167 120.400 0.089 0.000 2.586 28 D HA 0.255 4.896 4.640 0.003 0.000 0.234 28 D C 0.502 176.826 176.300 0.041 0.000 1.132 28 D CA 0.655 54.685 54.000 0.050 0.000 0.860 28 D CB 0.867 41.685 40.800 0.030 0.000 1.159 28 D HN 0.397 nan 8.370 nan 0.000 0.490 29 G N 0.966 109.784 108.800 0.030 0.000 2.816 29 G HA2 0.310 4.272 3.960 0.003 0.000 0.288 29 G HA3 0.310 4.272 3.960 0.003 0.000 0.288 29 G C 0.903 175.813 174.900 0.016 0.000 1.334 29 G CA -0.804 44.312 45.100 0.027 0.000 0.978 29 G HN 0.419 nan 8.290 nan 0.000 0.493 30 R N -0.789 119.721 120.500 0.016 0.000 2.193 30 R HA -0.037 4.305 4.340 0.003 0.000 0.229 30 R C 0.364 176.669 176.300 0.008 0.000 1.110 30 R CA 1.638 57.744 56.100 0.011 0.000 0.988 30 R CB -0.048 30.259 30.300 0.011 0.000 0.871 30 R HN 0.364 nan 8.270 nan 0.000 0.458 31 D N 0.645 121.051 120.400 0.010 0.000 2.340 31 D HA 0.162 4.803 4.640 0.003 0.000 0.220 31 D C 0.635 176.937 176.300 0.004 0.000 1.039 31 D CA 1.191 55.196 54.000 0.008 0.000 0.866 31 D CB 0.913 41.719 40.800 0.011 0.000 0.913 31 D HN 0.525 nan 8.370 nan 0.000 0.523 32 G N 0.916 109.717 108.800 0.001 0.000 2.369 32 G HA2 -0.005 3.957 3.960 0.003 0.000 0.295 32 G HA3 -0.005 3.957 3.960 0.003 0.000 0.295 32 G C -3.020 171.868 174.900 -0.019 0.000 1.298 32 G CA -1.008 44.086 45.100 -0.010 0.000 0.940 32 G HN -0.213 nan 8.290 nan 0.000 0.536 33 P HA 0.351 nan 4.420 nan 0.000 0.276 33 P C -0.102 177.151 177.300 -0.078 0.000 1.252 33 P CA -0.177 62.861 63.100 -0.103 0.000 0.802 33 P CB 0.241 31.841 31.700 -0.166 0.000 1.035 34 H N -1.257 117.783 119.070 -0.050 0.000 2.836 34 H HA 0.340 4.897 4.556 0.003 0.000 0.368 34 H C -0.651 174.641 175.328 -0.060 0.000 1.164 34 H CA -0.517 55.481 56.048 -0.083 0.000 1.425 34 H CB -0.166 29.483 29.762 -0.189 0.000 1.414 34 H HN 0.049 nan 8.280 nan 0.000 0.614 35 V N 3.842 123.859 119.914 0.172 0.000 2.439 35 V HA 0.295 4.417 4.120 0.003 0.000 0.277 35 V C -0.193 175.940 176.094 0.065 0.000 1.008 35 V CA -0.645 61.727 62.300 0.121 0.000 0.846 35 V CB 0.534 32.386 31.823 0.049 0.000 1.031 35 V HN 0.787 nan 8.190 nan 0.000 0.441 36 R N 4.193 124.714 120.500 0.035 0.000 2.407 36 R HA 0.733 5.075 4.340 0.003 0.000 0.303 36 R C -1.028 175.243 176.300 -0.048 0.000 0.981 36 R CA -0.666 55.334 56.100 -0.166 0.000 0.905 36 R CB 2.086 32.029 30.300 -0.595 0.000 1.099 36 R HN 0.509 nan 8.270 nan 0.000 0.459 37 L N 2.596 123.782 121.223 -0.062 0.000 2.309 37 L HA 0.467 4.809 4.340 0.003 0.000 0.282 37 L C -0.938 175.865 176.870 -0.111 0.000 1.036 37 L CA -0.593 54.241 54.840 -0.009 0.000 0.806 37 L CB 1.067 43.124 42.059 -0.002 0.000 1.220 37 L HN 0.475 nan 8.230 nan 0.000 0.429 38 W N 1.874 123.265 121.300 0.151 0.000 2.739 38 W HA 0.669 5.331 4.660 0.003 0.000 0.331 38 W C -0.356 176.228 176.519 0.108 0.000 1.049 38 W CA -0.495 56.942 57.345 0.154 0.000 1.234 38 W CB 1.992 31.543 29.460 0.151 0.000 1.404 38 W HN 0.421 nan 8.180 nan 0.000 0.477 39 A N 3.206 126.205 122.820 0.299 0.000 2.288 39 A HA 0.654 4.976 4.320 0.003 0.000 0.320 39 A C -0.782 176.920 177.584 0.197 0.000 1.217 39 A CA -0.867 51.283 52.037 0.189 0.000 0.840 39 A CB 0.902 19.969 19.000 0.111 0.000 1.179 39 A HN 0.468 nan 8.150 nan 0.000 0.504 40 K N 2.992 123.498 120.400 0.177 0.000 2.262 40 K HA 0.446 4.768 4.320 0.003 0.000 0.282 40 K C -0.949 175.723 176.600 0.120 0.000 1.066 40 K CA -0.021 56.360 56.287 0.157 0.000 0.901 40 K CB 0.133 32.743 32.500 0.184 0.000 1.089 40 K HN 0.604 nan 8.250 nan 0.000 0.476 41 L N 5.548 126.834 121.223 0.106 0.000 2.387 41 L HA 0.190 4.532 4.340 0.003 0.000 0.267 41 L C 0.660 177.579 176.870 0.081 0.000 1.197 41 L CA -0.254 54.639 54.840 0.088 0.000 1.070 41 L CB 0.433 42.543 42.059 0.086 0.000 1.349 41 L HN 0.673 nan 8.230 nan 0.000 0.422 42 E N 1.157 121.407 120.200 0.084 0.000 2.511 42 E HA -0.123 4.229 4.350 0.003 0.000 0.196 42 E C 1.241 177.887 176.600 0.076 0.000 1.066 42 E CA 0.327 56.775 56.400 0.081 0.000 0.871 42 E CB 0.212 29.971 29.700 0.099 0.000 0.863 42 E HN 0.685 nan 8.360 nan 0.000 0.520 43 D N 0.373 120.820 120.400 0.079 0.000 2.348 43 D HA -0.149 4.493 4.640 0.003 0.000 0.216 43 D C 0.615 176.967 176.300 0.086 0.000 0.970 43 D CA 0.265 54.319 54.000 0.090 0.000 0.889 43 D CB -0.047 40.811 40.800 0.096 0.000 0.912 43 D HN -0.053 nan 8.370 nan 0.000 0.524 44 R N 1.283 121.826 120.500 0.071 0.000 4.518 44 R HA 0.288 4.630 4.340 0.003 0.000 0.243 44 R C -0.314 176.002 176.300 0.027 0.000 1.720 44 R CA -0.230 55.905 56.100 0.058 0.000 1.526 44 R CB -0.510 29.826 30.300 0.060 0.000 1.425 44 R HN 0.142 nan 8.270 nan 0.000 0.787 45 N N -0.243 118.472 118.700 0.025 0.000 2.321 45 N HA 0.292 5.034 4.740 0.003 0.000 0.290 45 N C -2.014 173.495 175.510 -0.003 0.000 1.212 45 N CA -1.949 51.098 53.050 -0.004 0.000 0.767 45 N CB 2.382 40.872 38.487 0.005 0.000 1.494 45 N HN -0.201 nan 8.380 nan 0.000 0.479 46 P HA -0.175 nan 4.420 nan 0.000 0.219 46 P C 0.927 178.236 177.300 0.015 0.000 1.161 46 P CA 2.417 65.504 63.100 -0.022 0.000 0.909 46 P CB 0.113 31.785 31.700 -0.047 0.000 0.793 47 T N -6.608 107.958 114.554 0.020 0.000 3.092 47 T HA 0.459 4.811 4.350 0.003 0.000 0.258 47 T C 1.177 175.919 174.700 0.069 0.000 1.031 47 T CA 0.248 62.383 62.100 0.058 0.000 0.925 47 T CB -0.272 68.621 68.868 0.042 0.000 1.036 47 T HN 0.278 nan 8.240 nan 0.000 0.544 48 G N 1.031 109.868 108.800 0.063 0.000 2.130 48 G HA2 -0.082 3.879 3.960 0.003 0.000 0.216 48 G HA3 -0.082 3.879 3.960 0.003 0.000 0.216 48 G C 0.062 175.020 174.900 0.096 0.000 0.999 48 G CA 0.189 45.343 45.100 0.091 0.000 0.686 48 G HN 1.585 nan 8.290 nan 0.000 0.515 49 S N -1.753 113.992 115.700 0.075 0.000 2.625 49 S HA 0.675 5.146 4.470 0.003 0.000 0.271 49 S C 0.896 175.538 174.600 0.069 0.000 1.161 49 S CA -0.042 58.207 58.200 0.083 0.000 0.820 49 S CB 1.340 64.596 63.200 0.093 0.000 1.137 49 S HN 0.882 nan 8.310 nan 0.000 0.470 50 I N 1.016 121.639 120.570 0.088 0.000 2.567 50 I HA -0.106 4.066 4.170 0.003 0.000 0.257 50 I C 1.553 177.723 176.117 0.087 0.000 1.184 50 I CA 1.086 62.450 61.300 0.107 0.000 1.451 50 I CB -0.084 38.009 38.000 0.155 0.000 1.089 50 I HN 0.574 nan 8.210 nan 0.000 0.441 51 K N 0.564 121.003 120.400 0.066 0.000 2.442 51 K HA -0.121 4.201 4.320 0.003 0.000 0.198 51 K C 1.307 177.903 176.600 -0.007 0.000 1.042 51 K CA 0.684 56.992 56.287 0.035 0.000 0.958 51 K CB -0.488 32.028 32.500 0.027 0.000 0.766 51 K HN 0.414 nan 8.250 nan 0.000 0.474 52 D N 0.932 121.325 120.400 -0.011 0.000 2.221 52 D HA -0.138 4.504 4.640 0.003 0.000 0.204 52 D C 1.912 178.173 176.300 -0.066 0.000 0.982 52 D CA 0.888 54.863 54.000 -0.042 0.000 0.857 52 D CB 0.102 40.878 40.800 -0.041 0.000 0.934 52 D HN 0.253 nan 8.370 nan 0.000 0.475 53 R N 0.353 120.806 120.500 -0.079 0.000 2.061 53 R HA -0.053 4.289 4.340 0.003 0.000 0.230 53 R C -0.477 175.725 176.300 -0.165 0.000 1.140 53 R CA 1.208 57.219 56.100 -0.148 0.000 0.940 53 R CB -1.313 28.847 30.300 -0.234 0.000 0.839 53 R HN 0.275 nan 8.270 nan 0.000 0.429 54 P HA -0.072 nan 4.420 nan 0.000 0.219 54 P C 0.910 178.164 177.300 -0.076 0.000 1.150 54 P CA 1.586 64.615 63.100 -0.119 0.000 0.814 54 P CB 0.086 31.748 31.700 -0.063 0.000 0.787 55 A N 0.262 123.043 122.820 -0.065 0.000 1.873 55 A HA -0.098 4.224 4.320 0.003 0.000 0.215 55 A C 2.499 180.053 177.584 -0.049 0.000 1.186 55 A CA 1.733 53.738 52.037 -0.054 0.000 0.616 55 A CB -1.642 17.326 19.000 -0.055 0.000 0.823 55 A HN 0.036 nan 8.150 nan 0.000 0.442 56 V N 0.028 119.908 119.914 -0.057 0.000 2.295 56 V HA -0.248 3.874 4.120 0.003 0.000 0.246 56 V C 2.698 178.768 176.094 -0.041 0.000 1.049 56 V CA 2.440 64.711 62.300 -0.047 0.000 1.024 56 V CB -0.795 30.993 31.823 -0.058 0.000 0.648 56 V HN 0.637 nan 8.190 nan 0.000 0.447 57 R N 0.001 120.467 120.500 -0.056 0.000 2.073 57 R HA -0.109 4.233 4.340 0.003 0.000 0.234 57 R C 2.215 178.495 176.300 -0.032 0.000 1.134 57 R CA 1.957 58.028 56.100 -0.048 0.000 0.952 57 R CB -0.516 29.743 30.300 -0.068 0.000 0.850 57 R HN 0.454 nan 8.270 nan 0.000 0.433 58 M N -0.536 119.044 119.600 -0.034 0.000 2.080 58 M HA -0.168 4.314 4.480 0.003 0.000 0.260 58 M C 2.223 178.511 176.300 -0.019 0.000 1.068 58 M CA 1.772 57.059 55.300 -0.022 0.000 1.109 58 M CB -0.364 32.222 32.600 -0.024 0.000 1.342 58 M HN 0.160 nan 8.290 nan 0.000 0.405 59 I N 0.025 120.585 120.570 -0.017 0.000 2.179 59 I HA -0.286 3.885 4.170 0.003 0.000 0.242 59 I C 2.271 178.393 176.117 0.008 0.000 1.088 59 I CA 1.504 62.801 61.300 -0.005 0.000 1.357 59 I CB -0.359 37.661 38.000 0.035 0.000 1.051 59 I HN 0.345 nan 8.210 nan 0.000 0.409 60 E N 0.012 120.217 120.200 0.008 0.000 2.106 60 E HA -0.290 4.061 4.350 0.003 0.000 0.192 60 E C 2.082 178.685 176.600 0.006 0.000 0.984 60 E CA 1.001 57.408 56.400 0.012 0.000 0.806 60 E CB -0.073 29.629 29.700 0.003 0.000 0.750 60 E HN 0.349 nan 8.360 nan 0.000 0.458 61 Q N 0.989 120.788 119.800 -0.003 0.000 2.061 61 Q HA -0.150 4.192 4.340 0.003 0.000 0.204 61 Q C 1.966 177.964 176.000 -0.003 0.000 0.984 61 Q CA 1.986 57.788 55.803 -0.002 0.000 0.846 61 Q CB -0.357 28.379 28.738 -0.003 0.000 0.902 61 Q HN 0.243 nan 8.270 nan 0.000 0.421 62 A N 0.118 122.931 122.820 -0.012 0.000 1.933 62 A HA -0.212 4.110 4.320 0.003 0.000 0.218 62 A C 1.938 179.509 177.584 -0.023 0.000 1.175 62 A CA 1.671 53.693 52.037 -0.025 0.000 0.628 62 A CB -0.576 18.391 19.000 -0.055 0.000 0.814 62 A HN 0.556 nan 8.150 nan 0.000 0.444 63 E N -0.287 119.908 120.200 -0.007 0.000 2.051 63 E HA -0.099 4.253 4.350 0.003 0.000 0.192 63 E C 2.335 178.946 176.600 0.018 0.000 0.991 63 E CA 0.953 57.366 56.400 0.021 0.000 0.799 63 E CB -0.292 29.446 29.700 0.063 0.000 0.748 63 E HN 0.614 nan 8.360 nan 0.000 0.449 64 A N 1.614 124.442 122.820 0.014 0.000 1.940 64 A HA -0.219 4.103 4.320 0.003 0.000 0.219 64 A C 1.547 179.136 177.584 0.008 0.000 1.176 64 A CA 1.793 53.837 52.037 0.012 0.000 0.631 64 A CB -0.378 18.628 19.000 0.009 0.000 0.814 64 A HN 0.096 nan 8.150 nan 0.000 0.446 65 D N -1.127 119.276 120.400 0.004 0.000 2.350 65 D HA 0.182 4.824 4.640 0.003 0.000 0.216 65 D C 1.463 177.764 176.300 0.003 0.000 0.968 65 D CA 1.236 55.238 54.000 0.003 0.000 0.894 65 D CB -0.292 40.508 40.800 0.001 0.000 0.909 65 D HN 0.649 nan 8.370 nan 0.000 0.520 66 G N 0.317 109.119 108.800 0.004 0.000 2.143 66 G HA2 -0.308 3.654 3.960 0.003 0.000 0.248 66 G HA3 -0.308 3.654 3.960 0.003 0.000 0.248 66 G C 1.017 175.915 174.900 -0.004 0.000 0.991 66 G CA 0.502 45.605 45.100 0.005 0.000 0.689 66 G HN 0.411 nan 8.290 nan 0.000 0.522 67 L N -1.127 120.085 121.223 -0.018 0.000 2.270 67 L HA 0.324 4.665 4.340 0.003 0.000 0.210 67 L C 1.349 178.178 176.870 -0.068 0.000 1.104 67 L CA 0.660 55.481 54.840 -0.032 0.000 0.804 67 L CB -0.044 41.995 42.059 -0.033 0.000 0.937 67 L HN 0.207 nan 8.230 nan 0.000 0.450 68 L N 0.707 121.873 121.223 -0.096 0.000 2.298 68 L HA 0.433 4.775 4.340 0.003 0.000 0.284 68 L C -0.243 176.617 176.870 -0.017 0.000 1.013 68 L CA -0.163 54.560 54.840 -0.195 0.000 0.824 68 L CB 1.566 43.371 42.059 -0.424 0.000 1.221 68 L HN 0.075 nan 8.230 nan 0.000 0.418 69 R N 2.814 123.343 120.500 0.048 0.000 2.888 69 R HA 0.550 4.892 4.340 0.003 0.000 0.266 69 R C -2.599 173.858 176.300 0.262 0.000 1.020 69 R CA -2.081 54.110 56.100 0.151 0.000 0.963 69 R CB 1.621 31.968 30.300 0.078 0.000 1.197 69 R HN 0.253 nan 8.270 nan 0.000 0.481 70 P HA -0.041 nan 4.420 nan 0.000 0.264 70 P C 0.471 177.857 177.300 0.144 0.000 1.183 70 P CA 1.144 64.333 63.100 0.148 0.000 0.763 70 P CB 0.395 32.127 31.700 0.054 0.000 0.807 71 G N 1.537 110.426 108.800 0.149 0.000 2.184 71 G HA2 -0.218 3.744 3.960 0.003 0.000 0.264 71 G HA3 -0.218 3.744 3.960 0.003 0.000 0.264 71 G C 0.526 175.504 174.900 0.130 0.000 0.975 71 G CA 0.072 45.240 45.100 0.113 0.000 0.642 71 G HN 0.872 nan 8.290 nan 0.000 0.536 72 A N -0.138 122.791 122.820 0.182 0.000 2.507 72 A HA 0.565 4.887 4.320 0.003 0.000 0.235 72 A C 0.774 178.360 177.584 0.003 0.000 1.070 72 A CA 1.458 53.529 52.037 0.057 0.000 0.768 72 A CB 0.271 19.223 19.000 -0.080 0.000 1.011 72 A HN 0.830 nan 8.150 nan 0.000 0.502 73 T N 2.356 116.863 114.554 -0.077 0.000 2.767 73 T HA 0.508 4.860 4.350 0.003 0.000 0.284 73 T C -0.055 174.502 174.700 -0.239 0.000 0.973 73 T CA 0.122 62.069 62.100 -0.255 0.000 0.996 73 T CB 0.305 68.801 68.868 -0.620 0.000 0.927 73 T HN 0.405 nan 8.240 nan 0.000 0.456 74 I N 3.801 124.236 120.570 -0.225 0.000 2.359 74 I HA 0.456 4.628 4.170 0.003 0.000 0.294 74 I C -0.633 175.374 176.117 -0.184 0.000 0.987 74 I CA -0.939 60.267 61.300 -0.158 0.000 1.225 74 I CB 1.492 39.420 38.000 -0.121 0.000 1.366 74 I HN 0.325 nan 8.210 nan 0.000 0.466 75 L N 6.695 127.870 121.223 -0.080 0.000 2.356 75 L HA 0.623 4.964 4.340 0.003 0.000 0.277 75 L C -0.888 176.004 176.870 0.037 0.000 0.996 75 L CA -0.062 54.756 54.840 -0.036 0.000 0.822 75 L CB 1.614 43.750 42.059 0.128 0.000 1.256 75 L HN 0.573 nan 8.230 nan 0.000 0.413 76 E N 6.075 126.290 120.200 0.026 0.000 2.304 76 E HA 0.585 4.937 4.350 0.003 0.000 0.277 76 E C -2.895 173.754 176.600 0.082 0.000 0.898 76 E CA -1.956 54.487 56.400 0.073 0.000 0.764 76 E CB 2.499 32.223 29.700 0.039 0.000 1.216 76 E HN 0.363 nan 8.360 nan 0.000 0.419 77 P HA 0.266 nan 4.420 nan 0.000 0.285 77 P C -0.844 176.568 177.300 0.187 0.000 1.259 77 P CA -0.342 62.845 63.100 0.146 0.000 0.794 77 P CB 1.542 33.349 31.700 0.179 0.000 0.940 78 T N -0.147 114.482 114.554 0.125 0.000 2.840 78 T HA 0.346 4.698 4.350 0.003 0.000 0.317 78 T C 0.629 175.386 174.700 0.096 0.000 1.401 78 T CA -0.314 61.853 62.100 0.112 0.000 1.028 78 T CB 0.641 69.538 68.868 0.047 0.000 1.317 78 T HN 0.258 nan 8.240 nan 0.000 0.495 79 S N 1.183 116.945 115.700 0.102 0.000 2.577 79 S HA 0.525 4.997 4.470 0.003 0.000 0.219 79 S C 1.462 176.107 174.600 0.076 0.000 0.962 79 S CA 0.879 59.129 58.200 0.082 0.000 0.921 79 S CB 0.201 63.456 63.200 0.091 0.000 0.789 79 S HN 1.697 nan 8.310 nan 0.000 0.497 80 G N 2.160 110.997 108.800 0.063 0.000 3.753 80 G HA2 -0.227 3.735 3.960 0.003 0.000 0.196 80 G HA3 -0.227 3.735 3.960 0.003 0.000 0.196 80 G C 0.865 175.794 174.900 0.048 0.000 1.538 80 G CA 0.115 45.247 45.100 0.053 0.000 1.040 80 G HN 0.295 nan 8.290 nan 0.000 0.427 81 N N 1.125 119.863 118.700 0.062 0.000 2.084 81 N HA -0.055 4.687 4.740 0.003 0.000 0.190 81 N C 2.226 177.752 175.510 0.027 0.000 1.030 81 N CA 2.052 55.136 53.050 0.056 0.000 0.849 81 N CB -0.620 37.916 38.487 0.082 0.000 1.012 81 N HN 0.475 nan 8.380 nan 0.000 0.423 82 T N 0.064 114.627 114.554 0.014 0.000 2.746 82 T HA -0.079 4.273 4.350 0.003 0.000 0.267 82 T C 1.864 176.553 174.700 -0.019 0.000 1.039 82 T CA 1.444 63.536 62.100 -0.014 0.000 1.142 82 T CB -0.703 68.142 68.868 -0.038 0.000 0.866 82 T HN 0.400 nan 8.240 nan 0.000 0.444 83 G N 1.193 109.989 108.800 -0.006 0.000 2.418 83 G HA2 -0.146 3.816 3.960 0.003 0.000 0.217 83 G HA3 -0.146 3.816 3.960 0.003 0.000 0.217 83 G C 1.534 176.420 174.900 -0.024 0.000 1.158 83 G CA 0.537 45.627 45.100 -0.017 0.000 0.771 83 G HN 0.492 nan 8.290 nan 0.000 0.545 84 I N 1.030 121.601 120.570 0.001 0.000 2.226 84 I HA -0.181 3.991 4.170 0.003 0.000 0.245 84 I C 3.015 179.075 176.117 -0.096 0.000 1.100 84 I CA 1.189 62.495 61.300 0.010 0.000 1.374 84 I CB -0.176 37.866 38.000 0.070 0.000 1.057 84 I HN 0.097 nan 8.210 nan 0.000 0.413 85 S N 0.826 116.482 115.700 -0.073 0.000 2.368 85 S HA -0.102 4.370 4.470 0.003 0.000 0.225 85 S C 1.995 176.509 174.600 -0.143 0.000 1.030 85 S CA 1.210 59.345 58.200 -0.107 0.000 0.999 85 S CB -0.363 62.802 63.200 -0.059 0.000 0.844 85 S HN 0.333 nan 8.310 nan 0.000 0.459 86 L N 1.072 122.233 121.223 -0.103 0.000 2.141 86 L HA -0.097 4.245 4.340 0.003 0.000 0.209 86 L C 2.740 179.532 176.870 -0.129 0.000 1.094 86 L CA 1.034 55.819 54.840 -0.090 0.000 0.763 86 L CB -0.639 41.387 42.059 -0.056 0.000 0.908 86 L HN 0.323 nan 8.230 nan 0.000 0.437 87 A N -0.380 122.335 122.820 -0.174 0.000 1.898 87 A HA -0.237 4.085 4.320 0.003 0.000 0.216 87 A C 2.342 179.663 177.584 -0.439 0.000 1.181 87 A CA 1.604 53.518 52.037 -0.204 0.000 0.620 87 A CB -0.466 18.477 19.000 -0.094 0.000 0.819 87 A HN 0.334 nan 8.150 nan 0.000 0.442 88 M N 0.141 119.267 119.600 -0.790 0.000 2.067 88 M HA -0.126 4.356 4.480 0.003 0.000 0.260 88 M C 2.281 178.367 176.300 -0.356 0.000 1.069 88 M CA 2.150 56.906 55.300 -0.907 0.000 1.117 88 M CB -0.918 31.167 32.600 -0.858 0.000 1.334 88 M HN 0.402 nan 8.290 nan 0.000 0.407 89 A N -0.113 122.569 122.820 -0.230 0.000 1.930 89 A HA 0.038 4.360 4.320 0.003 0.000 0.217 89 A C 2.306 179.844 177.584 -0.077 0.000 1.175 89 A CA 1.941 53.909 52.037 -0.115 0.000 0.627 89 A CB -1.018 17.943 19.000 -0.065 0.000 0.815 89 A HN 0.652 nan 8.150 nan 0.000 0.443 90 A N -0.383 122.405 122.820 -0.054 0.000 1.929 90 A HA -0.070 4.251 4.320 0.003 0.000 0.216 90 A C 2.151 179.684 177.584 -0.085 0.000 1.176 90 A CA 1.855 53.901 52.037 0.015 0.000 0.628 90 A CB -0.388 18.652 19.000 0.066 0.000 0.816 90 A HN 0.413 nan 8.150 nan 0.000 0.444 91 R N -0.472 119.975 120.500 -0.088 0.000 2.081 91 R HA -0.050 4.292 4.340 0.003 0.000 0.235 91 R C 1.581 177.831 176.300 -0.084 0.000 1.131 91 R CA 1.496 57.565 56.100 -0.053 0.000 0.960 91 R CB -0.774 29.543 30.300 0.029 0.000 0.856 91 R HN 0.390 nan 8.270 nan 0.000 0.436 92 L N 0.147 121.308 121.223 -0.103 0.000 2.240 92 L HA 0.064 4.405 4.340 0.003 0.000 0.211 92 L C 1.567 178.340 176.870 -0.163 0.000 1.106 92 L CA 1.678 56.457 54.840 -0.101 0.000 0.793 92 L CB -0.192 41.818 42.059 -0.081 0.000 0.927 92 L HN 0.093 nan 8.230 nan 0.000 0.446 93 K N -0.901 119.342 120.400 -0.262 0.000 2.374 93 K HA 0.333 4.655 4.320 0.003 0.000 0.196 93 K C 0.929 177.118 176.600 -0.685 0.000 1.023 93 K CA 0.564 56.572 56.287 -0.465 0.000 1.103 93 K CB 0.307 32.483 32.500 -0.540 0.000 0.848 93 K HN 0.246 nan 8.250 nan 0.000 0.528 94 G N 1.404 109.930 108.800 -0.457 0.000 2.182 94 G HA2 -0.249 3.712 3.960 0.003 0.000 0.248 94 G HA3 -0.249 3.712 3.960 0.003 0.000 0.248 94 G C -0.656 174.067 174.900 -0.296 0.000 1.042 94 G CA -0.157 44.750 45.100 -0.322 0.000 0.775 94 G HN 0.140 nan 8.290 nan 0.000 0.501 95 Y N -0.654 119.620 120.300 -0.043 0.000 2.420 95 Y HA 0.684 5.235 4.550 0.002 0.000 0.334 95 Y C 0.842 176.698 175.900 -0.073 0.000 1.094 95 Y CA -1.880 56.187 58.100 -0.055 0.000 1.126 95 Y CB 0.937 39.362 38.460 -0.059 0.000 1.217 95 Y HN 0.333 nan 8.280 nan 0.000 0.462 96 R N 2.244 122.794 120.500 0.082 0.000 2.459 96 R HA 0.613 4.955 4.340 0.003 0.000 0.281 96 R C -1.724 174.529 176.300 -0.078 0.000 1.050 96 R CA -0.623 55.458 56.100 -0.032 0.000 1.055 96 R CB 0.618 30.863 30.300 -0.092 0.000 1.045 96 R HN 0.687 nan 8.270 nan 0.000 0.495 97 L N 5.363 126.526 121.223 -0.099 0.000 2.385 97 L HA 0.515 4.856 4.340 0.003 0.000 0.273 97 L C -1.421 175.350 176.870 -0.165 0.000 0.990 97 L CA -0.463 54.303 54.840 -0.124 0.000 0.821 97 L CB 1.864 43.881 42.059 -0.070 0.000 1.279 97 L HN 0.667 nan 8.230 nan 0.000 0.412 98 I N 4.606 125.045 120.570 -0.219 0.000 2.389 98 I HA 0.382 4.554 4.170 0.003 0.000 0.288 98 I C -0.834 175.197 176.117 -0.143 0.000 0.999 98 I CA -0.418 60.754 61.300 -0.214 0.000 1.129 98 I CB 1.535 39.334 38.000 -0.334 0.000 1.288 98 I HN 0.532 nan 8.210 nan 0.000 0.444 99 C N 6.018 125.242 119.300 -0.127 0.000 2.355 99 C HA 0.549 5.010 4.460 0.003 0.000 0.332 99 C C 0.328 175.249 174.990 -0.115 0.000 1.255 99 C CA -0.624 58.336 59.018 -0.098 0.000 1.792 99 C CB 1.415 29.093 27.740 -0.103 0.000 2.300 99 C HN 0.437 nan 8.230 nan 0.000 0.515 100 V N 5.081 124.959 119.914 -0.060 0.000 2.350 100 V HA 0.524 4.646 4.120 0.003 0.000 0.276 100 V C -0.067 176.001 176.094 -0.043 0.000 1.028 100 V CA -0.100 62.165 62.300 -0.058 0.000 0.860 100 V CB 1.081 32.900 31.823 -0.006 0.000 0.990 100 V HN 0.919 nan 8.190 nan 0.000 0.453 101 M N 7.574 127.130 119.600 -0.073 0.000 2.386 101 M HA 0.586 5.068 4.480 0.003 0.000 0.293 101 M C -2.926 173.422 176.300 0.081 0.000 1.120 101 M CA -1.906 53.389 55.300 -0.008 0.000 0.909 101 M CB 3.183 35.757 32.600 -0.043 0.000 1.661 101 M HN 0.319 nan 8.290 nan 0.000 0.452 102 P HA 0.037 nan 4.420 nan 0.000 0.268 102 P C -0.415 176.996 177.300 0.185 0.000 1.205 102 P CA 0.160 63.312 63.100 0.087 0.000 0.771 102 P CB 0.344 32.043 31.700 -0.002 0.000 0.858 103 E N 2.540 122.839 120.200 0.163 0.000 2.265 103 E HA -0.208 4.143 4.350 0.003 0.000 0.196 103 E C 0.406 176.992 176.600 -0.024 0.000 0.996 103 E CA 0.870 57.311 56.400 0.069 0.000 0.832 103 E CB -0.607 29.063 29.700 -0.050 0.000 0.756 103 E HN 0.372 nan 8.360 nan 0.000 0.491 104 N N 1.878 120.571 118.700 -0.012 0.000 2.994 104 N HA 0.003 4.745 4.740 0.003 0.000 0.306 104 N C -0.736 174.770 175.510 -0.008 0.000 1.348 104 N CA 0.061 53.094 53.050 -0.029 0.000 1.109 104 N CB 0.240 38.695 38.487 -0.053 0.000 1.415 104 N HN 0.133 nan 8.380 nan 0.000 0.529 105 T N -2.773 111.801 114.554 0.033 0.000 2.950 105 T HA 0.511 4.863 4.350 0.003 0.000 0.288 105 T C 0.272 175.012 174.700 0.066 0.000 1.035 105 T CA -0.856 61.282 62.100 0.063 0.000 1.028 105 T CB 1.184 70.107 68.868 0.092 0.000 1.109 105 T HN 0.263 nan 8.240 nan 0.000 0.514 106 S N 0.419 116.157 115.700 0.064 0.000 2.576 106 S HA 0.161 4.633 4.470 0.003 0.000 0.276 106 S C 1.401 176.019 174.600 0.029 0.000 1.339 106 S CA -0.736 57.488 58.200 0.040 0.000 1.039 106 S CB 0.555 63.745 63.200 -0.017 0.000 0.902 106 S HN 0.566 nan 8.310 nan 0.000 0.516 107 V N 2.630 122.560 119.914 0.028 0.000 2.469 107 V HA -0.172 3.950 4.120 0.003 0.000 0.251 107 V C 2.498 178.608 176.094 0.026 0.000 1.064 107 V CA 2.325 64.642 62.300 0.029 0.000 1.066 107 V CB -1.304 30.531 31.823 0.021 0.000 0.667 107 V HN 0.903 nan 8.190 nan 0.000 0.461 108 E N -0.077 120.125 120.200 0.003 0.000 2.160 108 E HA -0.208 4.143 4.350 0.003 0.000 0.195 108 E C 2.368 178.966 176.600 -0.004 0.000 0.991 108 E CA 1.122 57.517 56.400 -0.008 0.000 0.810 108 E CB -0.269 29.411 29.700 -0.034 0.000 0.742 108 E HN 0.535 nan 8.360 nan 0.000 0.466 109 R N 0.291 120.789 120.500 -0.003 0.000 2.073 109 R HA -0.110 4.232 4.340 0.003 0.000 0.234 109 R C 2.425 178.760 176.300 0.058 0.000 1.134 109 R CA 1.806 57.921 56.100 0.025 0.000 0.952 109 R CB -0.300 30.020 30.300 0.033 0.000 0.850 109 R HN 0.226 nan 8.270 nan 0.000 0.433 110 R N 0.686 121.242 120.500 0.092 0.000 2.115 110 R HA -0.082 4.260 4.340 0.003 0.000 0.226 110 R C 1.808 178.153 176.300 0.076 0.000 1.100 110 R CA 1.224 57.399 56.100 0.125 0.000 0.980 110 R CB -0.334 30.121 30.300 0.258 0.000 0.875 110 R HN 0.289 nan 8.270 nan 0.000 0.445 111 Q N 0.681 120.508 119.800 0.045 0.000 2.096 111 Q HA -0.074 4.268 4.340 0.003 0.000 0.204 111 Q C 2.164 178.155 176.000 -0.015 0.000 0.982 111 Q CA 1.201 57.010 55.803 0.010 0.000 0.850 111 Q CB -0.009 28.725 28.738 -0.006 0.000 0.901 111 Q HN 0.304 nan 8.270 nan 0.000 0.422 112 L N 0.280 121.503 121.223 -0.001 0.000 2.109 112 L HA -0.110 4.232 4.340 0.003 0.000 0.207 112 L C 2.247 179.159 176.870 0.070 0.000 1.086 112 L CA 1.257 56.092 54.840 -0.007 0.000 0.760 112 L CB -0.865 41.228 42.059 0.058 0.000 0.910 112 L HN 0.333 nan 8.230 nan 0.000 0.437 113 L N -0.467 120.808 121.223 0.087 0.000 2.012 113 L HA -0.240 4.102 4.340 0.003 0.000 0.210 113 L C 2.545 179.453 176.870 0.065 0.000 1.073 113 L CA 1.329 56.226 54.840 0.094 0.000 0.748 113 L CB -0.406 41.672 42.059 0.032 0.000 0.891 113 L HN 0.317 nan 8.230 nan 0.000 0.431 114 E N -0.138 120.080 120.200 0.029 0.000 2.077 114 E HA -0.258 4.094 4.350 0.003 0.000 0.193 114 E C 2.133 178.725 176.600 -0.013 0.000 0.989 114 E CA 1.086 57.493 56.400 0.011 0.000 0.800 114 E CB -0.179 29.530 29.700 0.015 0.000 0.746 114 E HN 0.258 nan 8.360 nan 0.000 0.452 115 L N 0.216 121.402 121.223 -0.062 0.000 2.042 115 L HA -0.203 4.138 4.340 0.003 0.000 0.210 115 L C 1.777 178.558 176.870 -0.149 0.000 1.076 115 L CA 1.732 56.481 54.840 -0.152 0.000 0.749 115 L CB -0.400 41.493 42.059 -0.277 0.000 0.893 115 L HN 0.104 nan 8.230 nan 0.000 0.432 116 Y N 0.244 120.528 120.300 -0.027 0.000 2.529 116 Y HA 0.312 4.863 4.550 0.001 0.000 0.290 116 Y C 1.842 177.723 175.900 -0.033 0.000 1.177 116 Y CA 0.342 58.424 58.100 -0.030 0.000 1.305 116 Y CB -0.377 38.066 38.460 -0.030 0.000 1.047 116 Y HN 0.319 nan 8.280 nan 0.000 0.522 117 G N -0.149 108.708 108.800 0.095 0.000 2.149 117 G HA2 -0.139 3.822 3.960 0.003 0.000 0.235 117 G HA3 -0.139 3.822 3.960 0.003 0.000 0.235 117 G C 0.187 175.098 174.900 0.017 0.000 1.018 117 G CA -0.061 45.062 45.100 0.038 0.000 0.728 117 G HN 0.611 nan 8.290 nan 0.000 0.508 118 A N -0.417 122.417 122.820 0.023 0.000 2.354 118 A HA 0.726 5.048 4.320 0.003 0.000 0.269 118 A C 0.543 178.095 177.584 -0.052 0.000 1.109 118 A CA 0.362 52.385 52.037 -0.024 0.000 0.800 118 A CB 0.653 19.640 19.000 -0.023 0.000 1.045 118 A HN 0.752 nan 8.150 nan 0.000 0.489 119 Q N 1.083 120.831 119.800 -0.086 0.000 2.293 119 Q HA 0.503 4.845 4.340 0.003 0.000 0.251 119 Q C -1.148 174.760 176.000 -0.154 0.000 0.930 119 Q CA -0.042 55.700 55.803 -0.102 0.000 0.893 119 Q CB 0.457 29.132 28.738 -0.105 0.000 1.215 119 Q HN 0.655 nan 8.270 nan 0.000 0.425 120 I N 4.811 125.253 120.570 -0.212 0.000 2.378 120 I HA 0.321 4.493 4.170 0.003 0.000 0.291 120 I C -0.432 175.433 176.117 -0.420 0.000 0.992 120 I CA -0.704 60.351 61.300 -0.408 0.000 1.154 120 I CB 1.570 39.142 38.000 -0.714 0.000 1.315 120 I HN 0.564 nan 8.210 nan 0.000 0.448 121 I N 6.248 126.611 120.570 -0.346 0.000 2.306 121 I HA 0.246 4.418 4.170 0.003 0.000 0.288 121 I C -0.656 175.314 176.117 -0.244 0.000 1.036 121 I CA -0.392 60.787 61.300 -0.202 0.000 1.221 121 I CB 0.394 38.352 38.000 -0.070 0.000 1.385 121 I HN 0.337 nan 8.210 nan 0.000 0.472 122 F N 4.673 124.626 119.950 0.006 0.000 2.445 122 F HA 0.190 4.719 4.527 0.003 0.000 0.359 122 F C 1.149 176.946 175.800 -0.005 0.000 1.101 122 F CA -0.212 57.788 58.000 -0.001 0.000 1.177 122 F CB 0.830 39.829 39.000 -0.003 0.000 1.110 122 F HN 0.413 nan 8.300 nan 0.000 0.522 123 S N 2.216 118.010 115.700 0.156 0.000 2.654 123 S HA 0.823 5.294 4.470 0.003 0.000 0.283 123 S C -0.063 174.578 174.600 0.069 0.000 1.180 123 S CA -1.067 57.181 58.200 0.081 0.000 1.021 123 S CB 1.518 64.735 63.200 0.029 0.000 1.018 123 S HN 0.835 nan 8.310 nan 0.000 0.532 124 A N 1.014 123.854 122.820 0.032 0.000 2.520 124 A HA 0.553 4.874 4.320 0.003 0.000 0.235 124 A C 1.506 179.084 177.584 -0.011 0.000 1.065 124 A CA -0.037 52.007 52.037 0.011 0.000 0.764 124 A CB -0.654 18.347 19.000 0.002 0.000 1.002 124 A HN 1.524 nan 8.150 nan 0.000 0.502 125 A N 1.531 124.337 122.820 -0.023 0.000 1.933 125 A HA -0.025 4.297 4.320 0.003 0.000 0.218 125 A C 0.954 178.496 177.584 -0.070 0.000 1.175 125 A CA 1.072 53.078 52.037 -0.052 0.000 0.628 125 A CB -0.469 18.501 19.000 -0.050 0.000 0.814 125 A HN 0.859 nan 8.150 nan 0.000 0.444 126 E N -0.950 119.223 120.200 -0.045 0.000 2.366 126 E HA 0.344 4.696 4.350 0.003 0.000 0.266 126 E C 0.977 177.547 176.600 -0.049 0.000 1.015 126 E CA 0.441 56.816 56.400 -0.041 0.000 0.906 126 E CB 0.151 29.843 29.700 -0.014 0.000 0.979 126 E HN 0.629 nan 8.360 nan 0.000 0.443 127 G N 2.845 111.605 108.800 -0.067 0.000 2.195 127 G HA2 -0.303 3.659 3.960 0.003 0.000 0.246 127 G HA3 -0.303 3.659 3.960 0.003 0.000 0.246 127 G C 0.810 175.650 174.900 -0.100 0.000 0.984 127 G CA -0.029 45.033 45.100 -0.064 0.000 0.633 127 G HN 1.158 nan 8.290 nan 0.000 0.525 128 G N -0.078 108.641 108.800 -0.135 0.000 2.634 128 G HA2 -0.188 3.773 3.960 0.003 0.000 0.309 128 G HA3 -0.188 3.773 3.960 0.003 0.000 0.309 128 G C 1.339 176.180 174.900 -0.099 0.000 1.265 128 G CA 1.526 46.532 45.100 -0.156 0.000 0.998 128 G HN 1.478 nan 8.290 nan 0.000 0.551 129 S N 1.162 116.818 115.700 -0.072 0.000 2.447 129 S HA -0.110 4.362 4.470 0.003 0.000 0.233 129 S C 2.141 176.645 174.600 -0.161 0.000 1.006 129 S CA 1.586 59.749 58.200 -0.062 0.000 0.957 129 S CB -0.355 62.861 63.200 0.027 0.000 0.773 129 S HN 0.587 nan 8.310 nan 0.000 0.507 130 N N 1.548 120.174 118.700 -0.124 0.000 2.120 130 N HA -0.070 4.671 4.740 0.003 0.000 0.188 130 N C 1.749 177.124 175.510 -0.225 0.000 1.024 130 N CA 1.586 54.506 53.050 -0.217 0.000 0.852 130 N CB -0.918 37.533 38.487 -0.060 0.000 1.003 130 N HN 0.318 nan 8.380 nan 0.000 0.424 131 T N 0.375 114.850 114.554 -0.132 0.000 2.812 131 T HA 0.031 4.383 4.350 0.003 0.000 0.264 131 T C 1.956 176.600 174.700 -0.094 0.000 1.042 131 T CA 1.173 63.214 62.100 -0.098 0.000 1.140 131 T CB -0.360 68.472 68.868 -0.061 0.000 0.870 131 T HN 0.324 nan 8.240 nan 0.000 0.445 132 A N 1.097 123.865 122.820 -0.086 0.000 1.902 132 A HA -0.047 4.275 4.320 0.003 0.000 0.217 132 A C 2.573 180.109 177.584 -0.080 0.000 1.181 132 A CA 1.309 53.314 52.037 -0.053 0.000 0.623 132 A CB -1.061 17.927 19.000 -0.020 0.000 0.818 132 A HN 0.338 nan 8.150 nan 0.000 0.443 133 V N -0.128 119.677 119.914 -0.183 0.000 2.295 133 V HA -0.264 3.858 4.120 0.003 0.000 0.246 133 V C 3.068 179.048 176.094 -0.189 0.000 1.049 133 V CA 2.010 64.177 62.300 -0.223 0.000 1.024 133 V CB -1.228 30.234 31.823 -0.601 0.000 0.648 133 V HN 0.624 nan 8.190 nan 0.000 0.447 134 A N -0.536 122.152 122.820 -0.219 0.000 1.902 134 A HA -0.230 4.092 4.320 0.003 0.000 0.217 134 A C 2.398 179.928 177.584 -0.090 0.000 1.181 134 A CA 2.538 54.481 52.037 -0.157 0.000 0.623 134 A CB -0.955 17.963 19.000 -0.137 0.000 0.818 134 A HN 0.503 nan 8.150 nan 0.000 0.443 135 T N 0.180 114.695 114.554 -0.065 0.000 2.708 135 T HA -0.003 4.348 4.350 0.003 0.000 0.266 135 T C 2.262 176.959 174.700 -0.005 0.000 1.037 135 T CA 1.610 63.693 62.100 -0.027 0.000 1.146 135 T CB -0.473 68.387 68.868 -0.013 0.000 0.865 135 T HN 0.599 nan 8.240 nan 0.000 0.435 136 A N 1.741 124.563 122.820 0.004 0.000 1.883 136 A HA -0.155 4.167 4.320 0.003 0.000 0.217 136 A C 2.244 179.841 177.584 0.021 0.000 1.186 136 A CA 1.734 53.799 52.037 0.046 0.000 0.624 136 A CB -0.482 18.565 19.000 0.079 0.000 0.822 136 A HN 0.461 nan 8.150 nan 0.000 0.444 137 K N -0.635 119.742 120.400 -0.037 0.000 2.097 137 K HA -0.117 4.205 4.320 0.003 0.000 0.206 137 K C 2.374 178.934 176.600 -0.067 0.000 1.049 137 K CA 1.584 57.820 56.287 -0.085 0.000 0.933 137 K CB -0.264 32.152 32.500 -0.140 0.000 0.717 137 K HN 0.652 nan 8.250 nan 0.000 0.442 138 E N 1.521 121.689 120.200 -0.053 0.000 2.047 138 E HA -0.125 4.227 4.350 0.003 0.000 0.191 138 E C 1.898 178.464 176.600 -0.056 0.000 0.987 138 E CA 1.135 57.503 56.400 -0.054 0.000 0.799 138 E CB -0.868 28.806 29.700 -0.043 0.000 0.752 138 E HN 0.242 nan 8.360 nan 0.000 0.449 139 L N -0.165 121.046 121.223 -0.019 0.000 2.046 139 L HA -0.083 4.258 4.340 0.003 0.000 0.208 139 L C 3.132 179.946 176.870 -0.093 0.000 1.077 139 L CA 1.126 55.954 54.840 -0.020 0.000 0.747 139 L CB -0.356 41.793 42.059 0.149 0.000 0.896 139 L HN 0.468 nan 8.230 nan 0.000 0.432 140 A N -0.053 122.764 122.820 -0.006 0.000 1.902 140 A HA -0.199 4.123 4.320 0.003 0.000 0.217 140 A C 2.504 180.019 177.584 -0.115 0.000 1.181 140 A CA 1.802 53.827 52.037 -0.019 0.000 0.623 140 A CB -0.689 18.319 19.000 0.013 0.000 0.818 140 A HN 0.418 nan 8.150 nan 0.000 0.443 141 A N -1.212 121.543 122.820 -0.109 0.000 1.930 141 A HA -0.050 4.271 4.320 0.003 0.000 0.217 141 A C 2.264 179.759 177.584 -0.148 0.000 1.175 141 A CA 2.168 54.137 52.037 -0.112 0.000 0.627 141 A CB -1.102 17.844 19.000 -0.091 0.000 0.815 141 A HN 0.424 nan 8.150 nan 0.000 0.443 142 T N 0.548 114.992 114.554 -0.183 0.000 2.904 142 T HA -0.020 4.332 4.350 0.003 0.000 0.267 142 T C 0.583 175.087 174.700 -0.326 0.000 1.059 142 T CA 0.991 62.961 62.100 -0.217 0.000 1.137 142 T CB -0.189 68.560 68.868 -0.199 0.000 0.879 142 T HN 0.445 nan 8.240 nan 0.000 0.467 143 N N 1.481 119.889 118.700 -0.486 0.000 2.844 143 N HA 0.180 4.921 4.740 0.003 0.000 0.268 143 N C -2.336 172.871 175.510 -0.506 0.000 1.574 143 N CA -1.120 51.483 53.050 -0.745 0.000 0.838 143 N CB 1.756 39.194 38.487 -1.749 0.000 1.177 143 N HN 0.234 nan 8.380 nan 0.000 0.495 144 P HA -0.113 nan 4.420 nan 0.000 0.225 144 P C 1.358 178.615 177.300 -0.072 0.000 1.148 144 P CA 1.014 64.032 63.100 -0.137 0.000 0.779 144 P CB 0.275 31.915 31.700 -0.101 0.000 0.780 145 S N -3.159 112.491 115.700 -0.085 0.000 2.481 145 S HA -0.072 4.400 4.470 0.003 0.000 0.231 145 S C 0.712 175.435 174.600 0.206 0.000 0.996 145 S CA -0.138 58.088 58.200 0.042 0.000 0.942 145 S CB -0.925 62.311 63.200 0.060 0.000 0.768 145 S HN -0.008 nan 8.310 nan 0.000 0.520 146 W N 1.611 122.895 121.300 -0.027 0.000 2.126 146 W HA 0.507 5.168 4.660 0.001 0.000 0.346 146 W C -0.177 176.317 176.519 -0.041 0.000 1.279 146 W CA -1.822 55.504 57.345 -0.033 0.000 1.259 146 W CB 0.153 29.598 29.460 -0.026 0.000 1.133 146 W HN -0.169 nan 8.180 nan 0.000 0.592 147 V N 4.323 124.339 119.914 0.171 0.000 2.328 147 V HA 0.201 4.323 4.120 0.003 0.000 0.278 147 V C 0.088 176.227 176.094 0.074 0.000 1.021 147 V CA -0.844 61.494 62.300 0.064 0.000 0.838 147 V CB 0.787 32.585 31.823 -0.042 0.000 0.999 147 V HN 0.463 nan 8.190 nan 0.000 0.447 148 M N 5.415 125.075 119.600 0.100 0.000 2.069 148 M HA 0.378 4.860 4.480 0.003 0.000 0.349 148 M C 0.501 176.877 176.300 0.126 0.000 1.194 148 M CA -0.335 55.036 55.300 0.118 0.000 1.081 148 M CB 0.742 33.420 32.600 0.130 0.000 1.500 148 M HN 0.603 nan 8.290 nan 0.000 0.438 149 L N 4.778 126.062 121.223 0.103 0.000 2.083 149 L HA -0.083 4.259 4.340 0.003 0.000 0.209 149 L C 0.344 177.331 176.870 0.196 0.000 1.083 149 L CA 0.829 55.727 54.840 0.098 0.000 0.752 149 L CB -0.478 41.601 42.059 0.035 0.000 0.899 149 L HN 0.835 nan 8.230 nan 0.000 0.433 150 Y N 1.335 121.670 120.300 0.058 0.000 2.953 150 Y HA -0.326 4.225 4.550 0.002 0.000 0.113 150 Y C 1.438 177.395 175.900 0.095 0.000 1.985 150 Y CA 0.164 58.332 58.100 0.112 0.000 0.995 150 Y CB -0.651 37.882 38.460 0.121 0.000 1.624 150 Y HN 0.434 nan 8.280 nan 0.000 0.335 151 Q N 1.216 120.885 119.800 -0.219 0.000 2.291 151 Q HA -0.179 4.163 4.340 0.003 0.000 0.206 151 Q C 0.731 176.414 176.000 -0.527 0.000 0.976 151 Q CA 1.858 57.453 55.803 -0.346 0.000 0.875 151 Q CB -0.295 28.216 28.738 -0.378 0.000 0.927 151 Q HN 0.846 nan 8.270 nan 0.000 0.450 152 Y N 0.404 120.338 120.300 -0.610 0.000 2.561 152 Y HA 0.171 4.722 4.550 0.002 0.000 0.291 152 Y C 2.077 177.783 175.900 -0.325 0.000 1.141 152 Y CA 0.862 58.696 58.100 -0.444 0.000 1.303 152 Y CB 0.430 38.702 38.460 -0.313 0.000 1.015 152 Y HN 0.333 nan 8.280 nan 0.000 0.547 153 G N -1.624 107.022 108.800 -0.257 0.000 2.989 153 G HA2 -0.049 3.912 3.960 0.003 0.000 0.221 153 G HA3 -0.049 3.912 3.960 0.003 0.000 0.221 153 G C -0.152 174.836 174.900 0.148 0.000 1.050 153 G CA -0.310 44.886 45.100 0.161 0.000 0.913 153 G HN 0.037 nan 8.290 nan 0.000 0.587 154 N N 1.944 120.688 118.700 0.075 0.000 2.411 154 N HA 0.210 4.952 4.740 0.003 0.000 0.259 154 N C -1.292 174.243 175.510 0.042 0.000 1.103 154 N CA -1.973 51.124 53.050 0.080 0.000 0.954 154 N CB 2.305 40.830 38.487 0.063 0.000 1.085 154 N HN -0.061 nan 8.380 nan 0.000 0.485 155 P HA -0.071 nan 4.420 nan 0.000 0.228 155 P C 0.734 178.044 177.300 0.016 0.000 1.151 155 P CA 0.593 63.710 63.100 0.028 0.000 0.770 155 P CB 0.182 31.892 31.700 0.018 0.000 0.786 156 A N 0.549 123.375 122.820 0.011 0.000 2.019 156 A HA -0.223 4.099 4.320 0.003 0.000 0.219 156 A C 2.336 179.912 177.584 -0.013 0.000 1.164 156 A CA 1.714 53.749 52.037 -0.004 0.000 0.644 156 A CB -1.472 17.524 19.000 -0.008 0.000 0.805 156 A HN 0.172 nan 8.150 nan 0.000 0.449 157 N N 0.711 119.408 118.700 -0.004 0.000 2.025 157 N HA -0.183 4.558 4.740 0.003 0.000 0.194 157 N C 1.926 177.484 175.510 0.081 0.000 1.044 157 N CA 3.115 56.169 53.050 0.007 0.000 0.851 157 N CB -0.861 37.622 38.487 -0.007 0.000 1.036 157 N HN 0.527 nan 8.380 nan 0.000 0.422 158 T N -1.502 113.115 114.554 0.104 0.000 2.720 158 T HA -0.131 4.220 4.350 0.003 0.000 0.268 158 T C 1.431 176.219 174.700 0.147 0.000 1.037 158 T CA 1.575 63.773 62.100 0.164 0.000 1.144 158 T CB -0.679 68.256 68.868 0.112 0.000 0.864 158 T HN 0.092 nan 8.240 nan 0.000 0.444 159 D N 2.011 122.450 120.400 0.065 0.000 2.158 159 D HA -0.134 4.508 4.640 0.003 0.000 0.197 159 D C 2.581 178.903 176.300 0.036 0.000 0.995 159 D CA 1.858 55.892 54.000 0.057 0.000 0.846 159 D CB -0.614 40.193 40.800 0.010 0.000 0.941 159 D HN 0.684 nan 8.370 nan 0.000 0.456 160 S N -0.221 115.438 115.700 -0.068 0.000 2.399 160 S HA -0.189 4.283 4.470 0.003 0.000 0.231 160 S C 1.753 176.191 174.600 -0.270 0.000 1.022 160 S CA 0.935 59.014 58.200 -0.202 0.000 0.983 160 S CB -0.388 62.624 63.200 -0.313 0.000 0.803 160 S HN 0.365 nan 8.310 nan 0.000 0.480 161 H N -1.030 118.047 119.070 0.011 0.000 2.431 161 H HA 0.131 4.689 4.556 0.003 0.000 0.295 161 H C 1.868 177.163 175.328 -0.055 0.000 1.038 161 H CA 1.246 57.283 56.048 -0.019 0.000 1.360 161 H CB -0.630 29.150 29.762 0.029 0.000 1.433 161 H HN 0.592 nan 8.280 nan 0.000 0.536 162 Y N 0.995 121.310 120.300 0.026 0.000 2.242 162 Y HA -0.186 4.366 4.550 0.003 0.000 0.291 162 Y C 2.194 177.974 175.900 -0.200 0.000 1.137 162 Y CA 1.292 59.388 58.100 -0.007 0.000 1.181 162 Y CB -0.189 38.322 38.460 0.085 0.000 0.989 162 Y HN 0.083 nan 8.280 nan 0.000 0.527 163 C N -0.429 118.863 119.300 -0.014 0.000 2.673 163 C HA 0.363 4.824 4.460 0.003 0.000 0.264 163 C C 2.254 177.097 174.990 -0.244 0.000 1.304 163 C CA 0.620 59.556 59.018 -0.136 0.000 1.727 163 C CB -0.765 26.970 27.740 -0.007 0.000 1.932 163 C HN 0.764 nan 8.230 nan 0.000 0.563 164 G N 0.350 109.005 108.800 -0.242 0.000 2.472 164 G HA2 0.087 4.048 3.960 0.003 0.000 0.199 164 G HA3 0.087 4.048 3.960 0.003 0.000 0.199 164 G C 1.428 176.189 174.900 -0.231 0.000 1.547 164 G CA 0.954 45.927 45.100 -0.213 0.000 0.701 164 G HN 0.259 nan 8.290 nan 0.000 0.623 165 T N 1.474 115.944 114.554 -0.140 0.000 2.684 165 T HA -0.051 4.300 4.350 0.003 0.000 0.267 165 T C 2.388 176.944 174.700 -0.241 0.000 1.036 165 T CA 1.819 63.869 62.100 -0.083 0.000 1.148 165 T CB -0.716 68.238 68.868 0.143 0.000 0.863 165 T HN 0.358 nan 8.240 nan 0.000 0.436 166 G N 2.394 110.958 108.800 -0.394 0.000 2.453 166 G HA2 -0.130 3.832 3.960 0.003 0.000 0.215 166 G HA3 -0.130 3.832 3.960 0.003 0.000 0.215 166 G C -0.686 173.742 174.900 -0.786 0.000 1.201 166 G CA 0.625 45.379 45.100 -0.576 0.000 0.784 166 G HN 0.393 nan 8.290 nan 0.000 0.545 167 P HA -0.065 nan 4.420 nan 0.000 0.216 167 P C 1.630 178.725 177.300 -0.343 0.000 1.153 167 P CA 1.451 64.082 63.100 -0.783 0.000 0.858 167 P CB -0.017 31.264 31.700 -0.698 0.000 0.789 168 E N -1.047 118.981 120.200 -0.286 0.000 2.072 168 E HA -0.159 4.193 4.350 0.003 0.000 0.191 168 E C 1.891 178.413 176.600 -0.131 0.000 0.985 168 E CA 0.663 56.959 56.400 -0.175 0.000 0.801 168 E CB -0.720 28.899 29.700 -0.136 0.000 0.750 168 E HN 0.091 nan 8.360 nan 0.000 0.452 169 L N 1.044 122.186 121.223 -0.135 0.000 2.046 169 L HA -0.154 4.188 4.340 0.003 0.000 0.208 169 L C 2.147 178.967 176.870 -0.082 0.000 1.077 169 L CA 1.380 56.165 54.840 -0.091 0.000 0.747 169 L CB -0.484 41.513 42.059 -0.104 0.000 0.896 169 L HN 0.138 nan 8.230 nan 0.000 0.432 170 L N -0.272 120.916 121.223 -0.058 0.000 2.056 170 L HA -0.012 4.329 4.340 0.003 0.000 0.207 170 L C 2.510 179.358 176.870 -0.036 0.000 1.078 170 L CA 1.974 56.811 54.840 -0.005 0.000 0.749 170 L CB -1.147 40.987 42.059 0.126 0.000 0.901 170 L HN 0.277 nan 8.230 nan 0.000 0.433 171 A N -0.908 121.879 122.820 -0.055 0.000 1.940 171 A HA -0.216 4.106 4.320 0.003 0.000 0.219 171 A C 1.953 179.500 177.584 -0.061 0.000 1.176 171 A CA 2.023 54.029 52.037 -0.052 0.000 0.631 171 A CB -0.689 18.270 19.000 -0.067 0.000 0.814 171 A HN 0.527 nan 8.150 nan 0.000 0.446 172 D N -1.843 118.504 120.400 -0.088 0.000 2.289 172 D HA 0.112 4.754 4.640 0.003 0.000 0.207 172 D C 0.176 176.346 176.300 -0.216 0.000 0.966 172 D CA 0.695 54.622 54.000 -0.122 0.000 0.868 172 D CB 0.331 41.063 40.800 -0.114 0.000 0.943 172 D HN 0.294 nan 8.370 nan 0.000 0.514 173 L N 1.269 122.370 121.223 -0.203 0.000 2.625 173 L HA 0.261 4.603 4.340 0.003 0.000 0.255 173 L C -2.127 174.660 176.870 -0.139 0.000 1.493 173 L CA -1.204 53.474 54.840 -0.270 0.000 0.796 173 L CB 1.477 43.324 42.059 -0.353 0.000 1.064 173 L HN -0.268 nan 8.230 nan 0.000 0.516 174 P HA -0.169 nan 4.420 nan 0.000 0.225 174 P C 0.611 177.891 177.300 -0.033 0.000 1.148 174 P CA 1.014 64.085 63.100 -0.047 0.000 0.779 174 P CB 0.197 31.877 31.700 -0.034 0.000 0.780 175 E N -0.029 120.146 120.200 -0.041 0.000 2.494 175 E HA -0.007 4.345 4.350 0.003 0.000 0.193 175 E C 0.880 177.499 176.600 0.030 0.000 1.074 175 E CA -0.627 55.775 56.400 0.002 0.000 0.867 175 E CB -0.794 28.926 29.700 0.033 0.000 0.924 175 E HN 0.301 nan 8.360 nan 0.000 0.502 176 I N 2.921 123.496 120.570 0.009 0.000 2.845 176 I HA -0.152 4.020 4.170 0.003 0.000 0.296 176 I C 1.071 177.231 176.117 0.072 0.000 1.216 176 I CA 1.043 62.380 61.300 0.062 0.000 1.438 176 I CB 0.811 38.840 38.000 0.048 0.000 1.342 176 I HN 0.123 nan 8.210 nan 0.000 0.577 177 T N 2.204 116.837 114.554 0.131 0.000 2.978 177 T HA 0.263 4.614 4.350 0.003 0.000 0.248 177 T C 0.152 174.758 174.700 -0.156 0.000 1.018 177 T CA -0.068 62.044 62.100 0.021 0.000 1.026 177 T CB 0.013 68.948 68.868 0.112 0.000 1.032 177 T HN 0.698 nan 8.240 nan 0.000 0.485 178 H N -0.416 118.739 119.070 0.142 0.000 2.996 178 H HA 0.631 5.188 4.556 0.003 0.000 0.368 178 H C -2.029 173.446 175.328 0.245 0.000 1.185 178 H CA -1.164 54.982 56.048 0.162 0.000 1.160 178 H CB 1.848 31.684 29.762 0.124 0.000 1.820 178 H HN 0.263 nan 8.280 nan 0.000 0.547 179 F N 2.429 122.496 119.950 0.194 0.000 2.518 179 F HA 0.644 5.173 4.527 0.003 0.000 0.323 179 F C -1.466 174.409 175.800 0.125 0.000 1.129 179 F CA -0.765 57.317 58.000 0.138 0.000 0.920 179 F CB 1.031 40.092 39.000 0.102 0.000 1.160 179 F HN 0.304 nan 8.300 nan 0.000 0.440 180 V N 5.792 125.413 119.914 -0.488 0.000 2.495 180 V HA 0.931 5.052 4.120 0.003 0.000 0.298 180 V C -0.332 175.343 176.094 -0.699 0.000 1.031 180 V CA -0.337 61.700 62.300 -0.437 0.000 0.871 180 V CB 0.966 32.663 31.823 -0.209 0.000 0.988 180 V HN 1.014 nan 8.190 nan 0.000 0.432 181 A N 3.161 125.679 122.820 -0.503 0.000 2.583 181 A HA 0.955 5.276 4.320 0.003 0.000 0.289 181 A C 0.099 177.595 177.584 -0.147 0.000 1.151 181 A CA -0.127 51.700 52.037 -0.351 0.000 0.695 181 A CB 1.249 20.021 19.000 -0.381 0.000 1.290 181 A HN 1.123 nan 8.150 nan 0.000 0.419 182 G N -1.384 107.367 108.800 -0.082 0.000 2.653 182 G HA2 0.539 4.501 3.960 0.003 0.000 0.265 182 G HA3 0.539 4.501 3.960 0.003 0.000 0.265 182 G C -0.960 173.927 174.900 -0.022 0.000 1.237 182 G CA -0.083 44.996 45.100 -0.035 0.000 0.946 182 G HN 1.337 nan 8.290 nan 0.000 0.522 183 L N 0.446 121.657 121.223 -0.019 0.000 2.518 183 L HA 0.640 4.982 4.340 0.003 0.000 0.262 183 L C 0.465 177.324 176.870 -0.018 0.000 0.982 183 L CA 0.343 55.171 54.840 -0.019 0.000 0.873 183 L CB 1.321 43.360 42.059 -0.033 0.000 1.198 183 L HN 0.733 nan 8.230 nan 0.000 0.427 184 G N 0.789 109.595 108.800 0.009 0.000 2.449 184 G HA2 0.091 4.053 3.960 0.003 0.000 0.192 184 G HA3 0.091 4.053 3.960 0.003 0.000 0.192 184 G C 0.831 175.793 174.900 0.102 0.000 1.776 184 G CA 0.711 45.848 45.100 0.063 0.000 0.699 184 G HN 0.479 nan 8.290 nan 0.000 0.745 185 T N -0.765 113.788 114.554 -0.002 0.000 3.035 185 T HA 0.042 4.394 4.350 0.003 0.000 0.268 185 T C 1.784 176.488 174.700 0.007 0.000 1.109 185 T CA 2.630 64.673 62.100 -0.095 0.000 1.119 185 T CB -0.574 68.095 68.868 -0.332 0.000 0.900 185 T HN 1.758 nan 8.240 nan 0.000 0.503 186 T N -2.875 111.690 114.554 0.018 0.000 6.412 186 T HA -0.227 4.125 4.350 0.003 0.000 0.279 186 T C 1.745 176.488 174.700 0.071 0.000 2.177 186 T CA 1.394 63.535 62.100 0.069 0.000 3.599 186 T CB -2.367 66.600 68.868 0.164 0.000 1.259 186 T HN 0.811 nan 8.240 nan 0.000 1.146 187 G N 0.820 109.643 108.800 0.039 0.000 2.440 187 G HA2 -0.096 3.866 3.960 0.003 0.000 0.218 187 G HA3 -0.096 3.866 3.960 0.003 0.000 0.218 187 G C 1.438 176.322 174.900 -0.027 0.000 1.154 187 G CA 1.787 46.939 45.100 0.087 0.000 0.767 187 G HN 0.698 nan 8.290 nan 0.000 0.552 188 T N 1.147 115.536 114.554 -0.275 0.000 2.674 188 T HA -0.026 4.326 4.350 0.003 0.000 0.265 188 T C 2.433 177.080 174.700 -0.089 0.000 1.039 188 T CA 1.034 62.750 62.100 -0.641 0.000 1.150 188 T CB -0.239 68.422 68.868 -0.345 0.000 0.864 188 T HN 0.142 nan 8.240 nan 0.000 0.427 189 L N 0.195 121.465 121.223 0.078 0.000 2.156 189 L HA -0.025 4.317 4.340 0.003 0.000 0.208 189 L C 2.667 179.645 176.870 0.180 0.000 1.095 189 L CA 0.671 55.645 54.840 0.224 0.000 0.770 189 L CB -0.402 41.770 42.059 0.188 0.000 0.914 189 L HN 0.249 nan 8.230 nan 0.000 0.439 190 M N -0.697 118.988 119.600 0.142 0.000 2.156 190 M HA -0.032 4.450 4.480 0.003 0.000 0.264 190 M C 2.334 178.733 176.300 0.165 0.000 1.067 190 M CA 1.764 57.148 55.300 0.139 0.000 1.131 190 M CB -1.631 31.044 32.600 0.124 0.000 1.368 190 M HN 0.253 nan 8.290 nan 0.000 0.416 191 G N -0.470 108.441 108.800 0.185 0.000 2.395 191 G HA2 -0.120 3.842 3.960 0.003 0.000 0.214 191 G HA3 -0.120 3.842 3.960 0.003 0.000 0.214 191 G C 1.504 176.555 174.900 0.253 0.000 1.177 191 G CA 1.142 46.410 45.100 0.279 0.000 0.794 191 G HN 0.410 nan 8.290 nan 0.000 0.532 192 T N 1.060 115.681 114.554 0.112 0.000 2.777 192 T HA -0.019 4.332 4.350 0.003 0.000 0.266 192 T C 2.466 177.138 174.700 -0.047 0.000 1.040 192 T CA 1.380 63.425 62.100 -0.092 0.000 1.141 192 T CB -0.452 68.145 68.868 -0.452 0.000 0.868 192 T HN 0.324 nan 8.240 nan 0.000 0.444 193 G N 1.078 109.922 108.800 0.073 0.000 2.408 193 G HA2 -0.182 3.779 3.960 0.003 0.000 0.217 193 G HA3 -0.182 3.779 3.960 0.003 0.000 0.217 193 G C 1.579 176.558 174.900 0.131 0.000 1.150 193 G CA 0.529 45.702 45.100 0.122 0.000 0.776 193 G HN 0.410 nan 8.290 nan 0.000 0.542 194 R N -0.670 119.943 120.500 0.189 0.000 2.073 194 R HA -0.053 4.289 4.340 0.003 0.000 0.234 194 R C 2.228 178.684 176.300 0.260 0.000 1.134 194 R CA 1.401 57.636 56.100 0.226 0.000 0.952 194 R CB -0.487 29.980 30.300 0.278 0.000 0.850 194 R HN 0.338 nan 8.270 nan 0.000 0.433 195 F N 1.148 121.171 119.950 0.122 0.000 2.069 195 F HA -0.209 4.320 4.527 0.003 0.000 0.298 195 F C 1.793 177.600 175.800 0.012 0.000 1.113 195 F CA 1.668 59.579 58.000 -0.148 0.000 1.214 195 F CB -0.225 38.441 39.000 -0.555 0.000 0.978 195 F HN -0.004 nan 8.300 nan 0.000 0.474 196 L N -0.062 121.189 121.223 0.048 0.000 2.046 196 L HA -0.193 4.149 4.340 0.003 0.000 0.208 196 L C 2.656 179.487 176.870 -0.065 0.000 1.077 196 L CA 1.422 56.244 54.840 -0.030 0.000 0.747 196 L CB -0.683 41.372 42.059 -0.007 0.000 0.896 196 L HN 0.056 nan 8.230 nan 0.000 0.432 197 R N 0.066 120.553 120.500 -0.021 0.000 2.096 197 R HA -0.170 4.172 4.340 0.003 0.000 0.235 197 R C 2.117 178.360 176.300 -0.094 0.000 1.127 197 R CA 1.381 57.461 56.100 -0.034 0.000 0.968 197 R CB -0.251 30.049 30.300 0.000 0.000 0.861 197 R HN 0.481 nan 8.270 nan 0.000 0.440 198 E N -0.797 119.327 120.200 -0.126 0.000 2.152 198 E HA -0.142 4.209 4.350 0.003 0.000 0.192 198 E C 1.062 177.361 176.600 -0.502 0.000 0.983 198 E CA 0.999 57.232 56.400 -0.278 0.000 0.818 198 E CB 0.096 29.628 29.700 -0.281 0.000 0.758 198 E HN 0.520 nan 8.360 nan 0.000 0.467 199 H N -1.449 117.387 119.070 -0.390 0.000 2.652 199 H HA 0.205 4.763 4.556 0.003 0.000 0.274 199 H C -0.705 174.488 175.328 -0.224 0.000 1.021 199 H CA 0.008 55.829 56.048 -0.379 0.000 1.187 199 H CB 1.072 30.427 29.762 -0.678 0.000 1.505 199 H HN -0.161 nan 8.280 nan 0.000 0.530 200 V N 1.290 121.145 119.914 -0.097 0.000 2.445 200 V HA 0.490 4.612 4.120 0.003 0.000 0.283 200 V C 0.024 176.080 176.094 -0.063 0.000 1.014 200 V CA -1.288 60.976 62.300 -0.060 0.000 0.852 200 V CB 1.106 32.907 31.823 -0.036 0.000 1.021 200 V HN 0.396 nan 8.190 nan 0.000 0.435 201 A N 3.837 126.621 122.820 -0.061 0.000 2.598 201 A HA 0.170 4.491 4.320 0.003 0.000 0.239 201 A C 1.115 178.670 177.584 -0.049 0.000 1.032 201 A CA 1.382 53.386 52.037 -0.054 0.000 0.760 201 A CB -0.741 18.232 19.000 -0.045 0.000 0.946 201 A HN 1.239 nan 8.150 nan 0.000 0.512 202 N N -0.959 117.711 118.700 -0.050 0.000 2.863 202 N HA -0.179 4.563 4.740 0.003 0.000 0.245 202 N C 0.065 175.529 175.510 -0.076 0.000 1.001 202 N CA 0.616 53.633 53.050 -0.055 0.000 0.901 202 N CB -1.390 37.067 38.487 -0.051 0.000 1.124 202 N HN 0.682 nan 8.380 nan 0.000 0.582 203 V N 0.861 120.737 119.914 -0.064 0.000 2.843 203 V HA 0.159 4.281 4.120 0.003 0.000 0.305 203 V C 0.401 176.454 176.094 -0.068 0.000 1.065 203 V CA 0.512 62.768 62.300 -0.073 0.000 1.116 203 V CB 1.191 33.001 31.823 -0.022 0.000 0.968 203 V HN 0.058 nan 8.190 nan 0.000 0.487 204 K N 6.034 126.368 120.400 -0.110 0.000 2.259 204 K HA 0.622 4.944 4.320 0.003 0.000 0.252 204 K C -1.306 175.366 176.600 0.120 0.000 0.936 204 K CA -0.719 55.555 56.287 -0.022 0.000 0.810 204 K CB 1.868 34.321 32.500 -0.077 0.000 1.143 204 K HN 0.429 nan 8.250 nan 0.000 0.427 205 I N 3.042 123.703 120.570 0.152 0.000 2.389 205 I HA 0.332 4.503 4.170 0.003 0.000 0.288 205 I C -0.587 175.642 176.117 0.185 0.000 0.999 205 I CA -0.861 60.572 61.300 0.222 0.000 1.129 205 I CB 1.403 39.532 38.000 0.216 0.000 1.288 205 I HN 0.270 nan 8.210 nan 0.000 0.444 206 V N 5.174 125.184 119.914 0.161 0.000 2.588 206 V HA 0.725 4.847 4.120 0.003 0.000 0.304 206 V C 0.298 176.443 176.094 0.085 0.000 1.042 206 V CA -0.726 61.665 62.300 0.151 0.000 0.877 206 V CB 1.915 33.836 31.823 0.163 0.000 0.996 206 V HN 0.861 nan 8.190 nan 0.000 0.425 207 A N 3.614 126.514 122.820 0.132 0.000 2.306 207 A HA 0.910 5.231 4.320 0.003 0.000 0.314 207 A C 0.104 177.757 177.584 0.115 0.000 1.164 207 A CA -0.208 51.882 52.037 0.089 0.000 0.822 207 A CB 1.181 20.243 19.000 0.102 0.000 1.130 207 A HN 1.442 nan 8.150 nan 0.000 0.496 208 A N 2.147 124.991 122.820 0.040 0.000 2.409 208 A HA 0.584 4.906 4.320 0.003 0.000 0.300 208 A C -0.387 177.210 177.584 0.022 0.000 1.273 208 A CA -0.367 51.698 52.037 0.047 0.000 0.774 208 A CB 0.335 19.323 19.000 -0.020 0.000 1.144 208 A HN 0.842 nan 8.150 nan 0.000 0.472 209 E N 3.528 123.743 120.200 0.026 0.000 2.174 209 E HA 0.457 4.808 4.350 0.003 0.000 0.282 209 E C -2.572 173.958 176.600 -0.118 0.000 0.992 209 E CA -2.170 54.200 56.400 -0.050 0.000 0.803 209 E CB 1.344 31.023 29.700 -0.035 0.000 1.090 209 E HN 0.361 nan 8.360 nan 0.000 0.396 210 P HA 0.041 nan 4.420 nan 0.000 0.269 210 P C -1.172 175.786 177.300 -0.570 0.000 1.215 210 P CA 0.060 62.795 63.100 -0.608 0.000 0.780 210 P CB 0.462 31.242 31.700 -1.532 0.000 0.898 211 R N 2.547 122.852 120.500 -0.326 0.000 2.360 211 R HA 0.358 4.700 4.340 0.003 0.000 0.318 211 R C -0.734 175.563 176.300 -0.006 0.000 0.950 211 R CA -0.508 55.524 56.100 -0.114 0.000 0.837 211 R CB 0.214 30.525 30.300 0.018 0.000 1.165 211 R HN 0.364 nan 8.270 nan 0.000 0.458 212 Y N 1.212 121.663 120.300 0.251 0.000 2.340 212 Y HA 0.409 4.960 4.550 0.003 0.000 0.327 212 Y C 1.446 177.535 175.900 0.315 0.000 1.321 212 Y CA -0.067 58.132 58.100 0.165 0.000 1.433 212 Y CB 0.569 38.926 38.460 -0.171 0.000 1.373 212 Y HN 0.716 nan 8.280 nan 0.000 0.538 213 G N -0.090 108.954 108.800 0.407 0.000 2.699 213 G HA2 0.094 4.056 3.960 0.003 0.000 0.246 213 G HA3 0.094 4.056 3.960 0.003 0.000 0.246 213 G C 0.696 175.783 174.900 0.312 0.000 1.219 213 G CA -0.094 45.179 45.100 0.288 0.000 0.866 213 G HN 0.832 nan 8.290 nan 0.000 0.572 214 E N -0.109 120.233 120.200 0.236 0.000 2.153 214 E HA -0.093 4.258 4.350 0.003 0.000 0.194 214 E C 2.226 178.954 176.600 0.213 0.000 0.988 214 E CA 1.060 57.607 56.400 0.245 0.000 0.811 214 E CB -0.457 29.325 29.700 0.137 0.000 0.746 214 E HN 0.499 nan 8.360 nan 0.000 0.466 215 G N 1.468 110.341 108.800 0.122 0.000 2.432 215 G HA2 -0.210 3.751 3.960 0.003 0.000 0.219 215 G HA3 -0.210 3.751 3.960 0.003 0.000 0.219 215 G C 1.717 176.622 174.900 0.007 0.000 1.135 215 G CA 0.855 45.990 45.100 0.059 0.000 0.767 215 G HN 0.224 nan 8.290 nan 0.000 0.550 216 V N -0.382 119.495 119.914 -0.062 0.000 2.490 216 V HA -0.146 3.976 4.120 0.003 0.000 0.250 216 V C 1.994 177.909 176.094 -0.299 0.000 1.061 216 V CA 1.240 63.382 62.300 -0.263 0.000 1.064 216 V CB -0.622 30.918 31.823 -0.473 0.000 0.670 216 V HN 0.521 nan 8.190 nan 0.000 0.461 217 Y N -0.347 119.980 120.300 0.045 0.000 2.468 217 Y HA 0.506 5.058 4.550 0.003 0.000 0.268 217 Y C 1.645 177.562 175.900 0.029 0.000 1.177 217 Y CA 0.225 58.350 58.100 0.042 0.000 1.265 217 Y CB -0.069 38.419 38.460 0.047 0.000 1.103 217 Y HN 0.129 nan 8.280 nan 0.000 0.522 218 A N 1.562 124.459 122.820 0.128 0.000 3.077 218 A HA 0.312 4.633 4.320 0.003 0.000 0.255 218 A C 0.180 177.798 177.584 0.057 0.000 1.728 218 A CA -0.246 51.844 52.037 0.088 0.000 1.383 218 A CB -1.398 17.640 19.000 0.063 0.000 1.097 218 A HN 0.366 nan 8.150 nan 0.000 0.634 219 L N 0.155 121.419 121.223 0.068 0.000 2.472 219 L HA 0.235 4.577 4.340 0.003 0.000 0.260 219 L C 1.493 178.386 176.870 0.039 0.000 1.209 219 L CA -0.807 54.061 54.840 0.047 0.000 0.817 219 L CB 0.357 42.451 42.059 0.059 0.000 1.106 219 L HN 0.487 nan 8.230 nan 0.000 0.479 220 R N 0.651 121.167 120.500 0.027 0.000 2.210 220 R HA 0.147 4.489 4.340 0.003 0.000 0.203 220 R C -0.307 176.007 176.300 0.024 0.000 1.010 220 R CA 0.361 56.474 56.100 0.023 0.000 1.008 220 R CB -0.385 29.924 30.300 0.015 0.000 0.923 220 R HN 0.625 nan 8.270 nan 0.000 0.469 221 N N -0.798 117.918 118.700 0.027 0.000 2.264 221 N HA 0.128 4.869 4.740 0.003 0.000 0.288 221 N C -0.068 175.463 175.510 0.035 0.000 1.094 221 N CA -0.396 52.670 53.050 0.027 0.000 0.817 221 N CB 1.821 40.321 38.487 0.022 0.000 1.604 221 N HN -0.255 nan 8.380 nan 0.000 0.473 222 M N 1.494 121.115 119.600 0.034 0.000 2.279 222 M HA -0.037 4.445 4.480 0.003 0.000 0.264 222 M C 1.508 177.835 176.300 0.046 0.000 1.062 222 M CA 2.092 57.416 55.300 0.041 0.000 1.099 222 M CB -0.639 31.981 32.600 0.033 0.000 1.394 222 M HN 0.825 nan 8.290 nan 0.000 0.426 223 D N -0.876 119.548 120.400 0.040 0.000 2.350 223 D HA -0.119 4.523 4.640 0.003 0.000 0.216 223 D C 1.547 177.876 176.300 0.049 0.000 0.968 223 D CA 1.233 55.259 54.000 0.043 0.000 0.894 223 D CB -0.732 40.087 40.800 0.032 0.000 0.909 223 D HN 0.709 nan 8.370 nan 0.000 0.520 224 E N -0.285 119.942 120.200 0.046 0.000 2.502 224 E HA 0.250 4.601 4.350 0.003 0.000 0.194 224 E C 1.550 178.197 176.600 0.077 0.000 1.062 224 E CA -0.138 56.288 56.400 0.044 0.000 0.867 224 E CB 0.545 30.261 29.700 0.027 0.000 0.888 224 E HN 0.494 nan 8.360 nan 0.000 0.510 225 G N 1.150 110.007 108.800 0.094 0.000 2.664 225 G HA2 0.184 4.146 3.960 0.003 0.000 0.242 225 G HA3 0.184 4.146 3.960 0.003 0.000 0.242 225 G C -0.797 174.230 174.900 0.211 0.000 1.225 225 G CA -0.159 45.018 45.100 0.127 0.000 0.849 225 G HN 0.142 nan 8.290 nan 0.000 0.581 226 F N 0.694 120.648 119.950 0.006 0.000 2.604 226 F HA 0.508 5.037 4.527 0.003 0.000 0.316 226 F C -1.169 174.629 175.800 -0.004 0.000 1.136 226 F CA -1.073 56.924 58.000 -0.004 0.000 0.989 226 F CB 1.810 40.784 39.000 -0.043 0.000 1.258 226 F HN 0.414 nan 8.300 nan 0.000 0.451 227 V N 6.912 126.469 119.914 -0.595 0.000 2.444 227 V HA 0.455 4.577 4.120 0.003 0.000 0.294 227 V C -2.185 173.384 176.094 -0.876 0.000 1.022 227 V CA -1.944 60.003 62.300 -0.588 0.000 0.850 227 V CB 1.615 33.323 31.823 -0.191 0.000 0.992 227 V HN 0.638 nan 8.190 nan 0.000 0.426 228 P HA 0.088 nan 4.420 nan 0.000 0.265 228 P C 0.470 177.728 177.300 -0.070 0.000 1.187 228 P CA 0.069 62.930 63.100 -0.399 0.000 0.766 228 P CB 0.747 32.432 31.700 -0.025 0.000 0.820 229 E N 1.295 121.552 120.200 0.096 0.000 2.265 229 E HA -0.129 4.223 4.350 0.003 0.000 0.196 229 E C 1.482 178.156 176.600 0.124 0.000 0.996 229 E CA 0.914 57.402 56.400 0.146 0.000 0.832 229 E CB -0.556 29.289 29.700 0.241 0.000 0.756 229 E HN 0.440 nan 8.360 nan 0.000 0.491 230 L N -0.384 120.910 121.223 0.118 0.000 2.275 230 L HA -0.082 4.260 4.340 0.003 0.000 0.215 230 L C 0.880 177.834 176.870 0.140 0.000 1.119 230 L CA 0.237 55.142 54.840 0.108 0.000 0.790 230 L CB -0.253 41.858 42.059 0.088 0.000 0.919 230 L HN 0.210 nan 8.230 nan 0.000 0.443 231 Y N 1.255 121.554 120.300 -0.002 0.000 2.377 231 Y HA 0.085 4.637 4.550 0.003 0.000 0.330 231 Y C -0.167 175.735 175.900 0.004 0.000 1.108 231 Y CA -0.445 57.653 58.100 -0.004 0.000 1.308 231 Y CB 0.645 39.085 38.460 -0.032 0.000 1.216 231 Y HN -0.082 nan 8.280 nan 0.000 0.518 232 D N 8.669 128.749 120.400 -0.533 0.000 2.473 232 D HA 0.238 4.880 4.640 0.003 0.000 0.253 232 D C -2.116 173.709 176.300 -0.792 0.000 1.233 232 D CA -2.467 51.221 54.000 -0.519 0.000 0.908 232 D CB 1.897 42.568 40.800 -0.215 0.000 1.170 232 D HN 0.314 nan 8.370 nan 0.000 0.558 233 P HA -0.088 nan 4.420 nan 0.000 0.223 233 P C 0.727 177.893 177.300 -0.223 0.000 1.151 233 P CA 0.639 63.396 63.100 -0.570 0.000 0.787 233 P CB 0.533 32.083 31.700 -0.250 0.000 0.788 234 E N -0.331 119.756 120.200 -0.189 0.000 2.333 234 E HA -0.105 4.247 4.350 0.003 0.000 0.198 234 E C 1.798 178.365 176.600 -0.056 0.000 1.007 234 E CA 0.601 56.946 56.400 -0.092 0.000 0.845 234 E CB -0.233 29.421 29.700 -0.077 0.000 0.766 234 E HN 0.295 nan 8.360 nan 0.000 0.507 235 I N 0.896 121.427 120.570 -0.066 0.000 2.500 235 I HA -0.056 4.116 4.170 0.003 0.000 0.252 235 I C 1.319 177.462 176.117 0.042 0.000 1.142 235 I CA 0.651 61.952 61.300 0.000 0.000 1.451 235 I CB -0.466 37.546 38.000 0.019 0.000 1.093 235 I HN 0.021 nan 8.210 nan 0.000 0.430 236 L N 0.249 121.497 121.223 0.042 0.000 2.395 236 L HA 0.146 4.487 4.340 0.003 0.000 0.269 236 L C 1.524 178.435 176.870 0.068 0.000 1.133 236 L CA -0.121 54.773 54.840 0.089 0.000 0.812 236 L CB 1.055 43.192 42.059 0.130 0.000 1.125 236 L HN -0.039 nan 8.230 nan 0.000 0.452 237 T N 0.820 115.426 114.554 0.087 0.000 3.010 237 T HA 0.263 4.615 4.350 0.003 0.000 0.252 237 T C 0.359 175.101 174.700 0.070 0.000 1.047 237 T CA 0.661 62.805 62.100 0.074 0.000 1.140 237 T CB 0.412 69.335 68.868 0.092 0.000 0.885 237 T HN 0.708 nan 8.240 nan 0.000 0.464 238 A N 0.708 123.586 122.820 0.096 0.000 2.609 238 A HA 0.797 5.119 4.320 0.003 0.000 0.291 238 A C -1.333 176.304 177.584 0.088 0.000 1.096 238 A CA -0.878 51.191 52.037 0.053 0.000 0.684 238 A CB 1.513 20.543 19.000 0.050 0.000 1.282 238 A HN 0.126 nan 8.150 nan 0.000 0.412 239 R N 0.944 121.443 120.500 -0.002 0.000 2.515 239 R HA 0.533 4.875 4.340 0.003 0.000 0.291 239 R C -2.202 174.094 176.300 -0.005 0.000 1.046 239 R CA -0.240 55.901 56.100 0.069 0.000 0.914 239 R CB 1.137 31.472 30.300 0.059 0.000 1.191 239 R HN 0.770 nan 8.270 nan 0.000 0.435 240 Y N 0.862 121.171 120.300 0.016 0.000 2.409 240 Y HA 0.327 4.879 4.550 0.003 0.000 0.339 240 Y C 0.439 176.347 175.900 0.013 0.000 1.033 240 Y CA -0.696 57.417 58.100 0.022 0.000 1.094 240 Y CB 2.448 40.932 38.460 0.040 0.000 1.210 240 Y HN 0.451 nan 8.280 nan 0.000 0.456 241 S N 2.506 118.304 115.700 0.163 0.000 2.433 241 S HA 0.649 5.121 4.470 0.003 0.000 0.310 241 S C -1.300 173.365 174.600 0.108 0.000 1.097 241 S CA -0.537 57.710 58.200 0.079 0.000 1.103 241 S CB 0.154 63.363 63.200 0.014 0.000 0.992 241 S HN 0.429 nan 8.310 nan 0.000 0.469 242 V N 5.091 125.058 119.914 0.089 0.000 2.407 242 V HA 0.628 4.750 4.120 0.003 0.000 0.291 242 V C 1.091 177.249 176.094 0.107 0.000 1.018 242 V CA -0.650 61.697 62.300 0.079 0.000 0.842 242 V CB 1.212 33.085 31.823 0.083 0.000 0.996 242 V HN 0.959 nan 8.190 nan 0.000 0.426 243 G N 2.616 111.444 108.800 0.045 0.000 2.616 243 G HA2 0.466 4.428 3.960 0.003 0.000 0.268 243 G HA3 0.466 4.428 3.960 0.003 0.000 0.268 243 G C 1.080 176.014 174.900 0.056 0.000 1.213 243 G CA 0.145 45.309 45.100 0.107 0.000 0.926 243 G HN 0.976 nan 8.290 nan 0.000 0.523 244 A N -0.368 122.503 122.820 0.085 0.000 1.933 244 A HA -0.030 4.292 4.320 0.003 0.000 0.218 244 A C 2.490 179.906 177.584 -0.281 0.000 1.175 244 A CA 2.041 53.947 52.037 -0.218 0.000 0.628 244 A CB -0.746 18.192 19.000 -0.103 0.000 0.814 244 A HN 0.999 nan 8.150 nan 0.000 0.444 245 V N 0.318 120.134 119.914 -0.163 0.000 2.358 245 V HA -0.200 3.922 4.120 0.003 0.000 0.246 245 V C 1.916 177.881 176.094 -0.215 0.000 1.047 245 V CA 2.735 64.931 62.300 -0.173 0.000 1.035 245 V CB -0.636 31.123 31.823 -0.107 0.000 0.658 245 V HN 0.556 nan 8.190 nan 0.000 0.452 246 D N 0.520 120.770 120.400 -0.251 0.000 2.117 246 D HA -0.093 4.549 4.640 0.003 0.000 0.198 246 D C 2.215 178.308 176.300 -0.346 0.000 0.982 246 D CA 1.669 55.449 54.000 -0.368 0.000 0.828 246 D CB -0.358 40.021 40.800 -0.701 0.000 0.967 246 D HN 0.560 nan 8.370 nan 0.000 0.464 247 A N 0.706 123.323 122.820 -0.338 0.000 1.902 247 A HA -0.120 4.202 4.320 0.003 0.000 0.217 247 A C 2.548 179.903 177.584 -0.381 0.000 1.181 247 A CA 1.118 52.952 52.037 -0.340 0.000 0.623 247 A CB -0.726 17.996 19.000 -0.464 0.000 0.818 247 A HN 0.137 nan 8.150 nan 0.000 0.443 248 V N 0.147 119.796 119.914 -0.442 0.000 2.343 248 V HA -0.250 3.871 4.120 0.003 0.000 0.247 248 V C 2.641 178.556 176.094 -0.298 0.000 1.051 248 V CA 2.218 64.265 62.300 -0.422 0.000 1.036 248 V CB -0.824 30.752 31.823 -0.413 0.000 0.654 248 V HN 0.667 nan 8.190 nan 0.000 0.451 249 R N -0.057 120.307 120.500 -0.227 0.000 2.083 249 R HA -0.221 4.121 4.340 0.003 0.000 0.237 249 R C 2.491 178.710 176.300 -0.134 0.000 1.137 249 R CA 1.850 57.859 56.100 -0.151 0.000 0.951 249 R CB -0.144 30.091 30.300 -0.108 0.000 0.851 249 R HN 0.268 nan 8.270 nan 0.000 0.434 250 R N -0.276 120.146 120.500 -0.131 0.000 2.090 250 R HA 0.011 4.352 4.340 0.003 0.000 0.228 250 R C 2.240 178.467 176.300 -0.122 0.000 1.110 250 R CA 1.781 57.828 56.100 -0.088 0.000 0.973 250 R CB -0.803 29.471 30.300 -0.042 0.000 0.869 250 R HN 0.292 nan 8.270 nan 0.000 0.440 251 T N 0.397 114.845 114.554 -0.175 0.000 2.708 251 T HA -0.120 4.231 4.350 0.003 0.000 0.266 251 T C 1.768 176.370 174.700 -0.163 0.000 1.037 251 T CA 1.413 63.412 62.100 -0.168 0.000 1.146 251 T CB -0.114 68.600 68.868 -0.258 0.000 0.865 251 T HN 0.246 nan 8.240 nan 0.000 0.435 252 R N 0.900 121.254 120.500 -0.243 0.000 2.081 252 R HA -0.052 4.290 4.340 0.003 0.000 0.235 252 R C 2.574 178.574 176.300 -0.501 0.000 1.131 252 R CA 1.339 57.204 56.100 -0.391 0.000 0.960 252 R CB -0.217 29.886 30.300 -0.328 0.000 0.856 252 R HN 0.544 nan 8.270 nan 0.000 0.436 253 E N 0.598 120.665 120.200 -0.223 0.000 2.118 253 E HA -0.221 4.131 4.350 0.003 0.000 0.195 253 E C 1.912 178.468 176.600 -0.073 0.000 0.992 253 E CA 1.004 57.352 56.400 -0.087 0.000 0.804 253 E CB -0.097 29.583 29.700 -0.034 0.000 0.741 253 E HN 0.119 nan 8.360 nan 0.000 0.458 254 L N 0.392 121.562 121.223 -0.088 0.000 2.056 254 L HA -0.102 4.240 4.340 0.003 0.000 0.207 254 L C 2.258 179.107 176.870 -0.035 0.000 1.078 254 L CA 1.264 56.073 54.840 -0.051 0.000 0.749 254 L CB -0.331 41.702 42.059 -0.044 0.000 0.901 254 L HN -0.003 nan 8.230 nan 0.000 0.433 255 V N -0.884 118.994 119.914 -0.061 0.000 2.453 255 V HA -0.271 3.851 4.120 0.003 0.000 0.247 255 V C 2.336 178.441 176.094 0.018 0.000 1.048 255 V CA 1.921 64.210 62.300 -0.018 0.000 1.049 255 V CB -0.501 31.333 31.823 0.019 0.000 0.672 255 V HN 0.700 nan 8.190 nan 0.000 0.457 256 H N -0.743 118.323 119.070 -0.006 0.000 2.389 256 H HA -0.102 4.455 4.556 0.003 0.000 0.299 256 H C 2.265 177.574 175.328 -0.031 0.000 1.081 256 H CA 1.728 57.763 56.048 -0.023 0.000 1.345 256 H CB 0.099 29.848 29.762 -0.023 0.000 1.393 256 H HN 0.441 nan 8.280 nan 0.000 0.520 257 T N -0.376 114.231 114.554 0.089 0.000 3.033 257 T HA 0.006 4.358 4.350 0.003 0.000 0.248 257 T C 1.388 176.077 174.700 -0.018 0.000 1.040 257 T CA 0.638 62.751 62.100 0.022 0.000 1.133 257 T CB 0.381 69.252 68.868 0.004 0.000 0.895 257 T HN 0.291 nan 8.240 nan 0.000 0.465 258 E N 0.040 120.228 120.200 -0.021 0.000 2.562 258 E HA 0.292 4.644 4.350 0.003 0.000 0.214 258 E C 1.358 177.946 176.600 -0.021 0.000 0.979 258 E CA 0.374 56.749 56.400 -0.041 0.000 1.002 258 E CB 0.988 30.655 29.700 -0.055 0.000 1.048 258 E HN 0.499 nan 8.360 nan 0.000 0.488 259 G N 2.048 110.848 108.800 -0.000 0.000 2.179 259 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 259 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 259 G C 0.333 175.250 174.900 0.028 0.000 0.977 259 G CA 0.230 45.335 45.100 0.008 0.000 0.641 259 G HN 0.257 nan 8.290 nan 0.000 0.533 260 I N 0.707 121.296 120.570 0.033 0.000 2.331 260 I HA 0.462 4.634 4.170 0.003 0.000 0.292 260 I C -0.124 176.052 176.117 0.098 0.000 0.998 260 I CA -0.996 60.337 61.300 0.055 0.000 1.267 260 I CB 1.061 39.079 38.000 0.030 0.000 1.386 260 I HN 0.053 nan 8.210 nan 0.000 0.476 261 F N 7.995 127.881 119.950 -0.106 0.000 2.303 261 F HA 0.696 5.224 4.527 0.003 0.000 0.368 261 F C 0.031 175.733 175.800 -0.164 0.000 1.105 261 F CA -0.983 56.906 58.000 -0.185 0.000 1.153 261 F CB 0.189 38.983 39.000 -0.343 0.000 1.362 261 F HN 0.424 nan 8.300 nan 0.000 0.511 262 A N 3.609 126.306 122.820 -0.205 0.000 2.322 262 A HA 0.802 5.124 4.320 0.003 0.000 0.327 262 A C 0.338 177.780 177.584 -0.236 0.000 1.134 262 A CA -0.357 51.548 52.037 -0.219 0.000 0.831 262 A CB 0.456 19.406 19.000 -0.083 0.000 1.288 262 A HN 0.902 nan 8.150 nan 0.000 0.472 263 G N -0.806 107.882 108.800 -0.187 0.000 2.667 263 G HA2 0.391 4.352 3.960 0.003 0.000 0.250 263 G HA3 0.391 4.352 3.960 0.003 0.000 0.250 263 G C 0.649 175.318 174.900 -0.386 0.000 1.212 263 G CA -0.342 44.554 45.100 -0.339 0.000 0.874 263 G HN 0.628 nan 8.290 nan 0.000 0.561 264 I N 0.533 120.710 120.570 -0.656 0.000 2.546 264 I HA -0.156 4.016 4.170 0.003 0.000 0.255 264 I C 2.940 178.979 176.117 -0.131 0.000 1.163 264 I CA 1.405 62.448 61.300 -0.429 0.000 1.457 264 I CB -0.061 37.606 38.000 -0.556 0.000 1.092 264 I HN 0.583 nan 8.210 nan 0.000 0.434 265 S N -0.106 115.604 115.700 0.016 0.000 2.419 265 S HA -0.162 4.309 4.470 0.003 0.000 0.233 265 S C 1.933 176.557 174.600 0.040 0.000 1.016 265 S CA 1.663 59.957 58.200 0.158 0.000 0.974 265 S CB -0.747 62.526 63.200 0.121 0.000 0.786 265 S HN 0.354 nan 8.310 nan 0.000 0.492 266 T N 1.639 116.174 114.554 -0.032 0.000 2.821 266 T HA 0.076 4.428 4.350 0.003 0.000 0.267 266 T C 1.971 176.640 174.700 -0.052 0.000 1.046 266 T CA 1.287 63.363 62.100 -0.041 0.000 1.139 266 T CB -1.020 67.819 68.868 -0.049 0.000 0.871 266 T HN 0.649 nan 8.240 nan 0.000 0.454 267 G N 1.050 109.796 108.800 -0.089 0.000 2.422 267 G HA2 -0.049 3.913 3.960 0.003 0.000 0.218 267 G HA3 -0.049 3.913 3.960 0.003 0.000 0.218 267 G C 1.786 176.656 174.900 -0.050 0.000 1.146 267 G CA 0.873 45.911 45.100 -0.105 0.000 0.769 267 G HN 0.569 nan 8.290 nan 0.000 0.547 268 A N 0.131 122.950 122.820 -0.003 0.000 1.898 268 A HA 0.127 4.448 4.320 0.003 0.000 0.216 268 A C 2.593 180.191 177.584 0.023 0.000 1.181 268 A CA 1.649 53.719 52.037 0.056 0.000 0.620 268 A CB -0.587 18.509 19.000 0.160 0.000 0.819 268 A HN 0.232 nan 8.150 nan 0.000 0.442 269 V N -0.155 119.752 119.914 -0.012 0.000 2.287 269 V HA -0.252 3.870 4.120 0.003 0.000 0.248 269 V C 2.514 178.559 176.094 -0.083 0.000 1.053 269 V CA 2.076 64.338 62.300 -0.063 0.000 1.027 269 V CB -0.779 31.001 31.823 -0.071 0.000 0.646 269 V HN 0.608 nan 8.190 nan 0.000 0.447 270 L N -0.279 120.912 121.223 -0.053 0.000 2.056 270 L HA -0.169 4.173 4.340 0.003 0.000 0.207 270 L C 2.405 179.235 176.870 -0.067 0.000 1.078 270 L CA 2.347 57.153 54.840 -0.058 0.000 0.749 270 L CB -0.927 41.107 42.059 -0.042 0.000 0.901 270 L HN 0.505 nan 8.230 nan 0.000 0.433 271 H N -0.403 118.586 119.070 -0.135 0.000 2.321 271 H HA -0.079 4.478 4.556 0.003 0.000 0.300 271 H C 2.088 177.269 175.328 -0.245 0.000 1.087 271 H CA 1.875 57.836 56.048 -0.146 0.000 1.319 271 H CB -0.160 29.536 29.762 -0.111 0.000 1.379 271 H HN 0.433 nan 8.280 nan 0.000 0.501 272 A N 0.773 123.390 122.820 -0.338 0.000 1.877 272 A HA -0.095 4.227 4.320 0.003 0.000 0.216 272 A C 2.629 179.887 177.584 -0.543 0.000 1.186 272 A CA 1.928 53.518 52.037 -0.745 0.000 0.620 272 A CB -1.417 17.191 19.000 -0.654 0.000 0.822 272 A HN 0.612 nan 8.150 nan 0.000 0.443 273 A N -0.438 122.196 122.820 -0.311 0.000 1.933 273 A HA -0.036 4.286 4.320 0.003 0.000 0.218 273 A C 2.167 179.627 177.584 -0.206 0.000 1.175 273 A CA 1.498 53.405 52.037 -0.218 0.000 0.628 273 A CB -0.593 18.329 19.000 -0.130 0.000 0.814 273 A HN 0.477 nan 8.150 nan 0.000 0.444 274 L N -0.771 120.325 121.223 -0.211 0.000 2.083 274 L HA -0.114 4.228 4.340 0.003 0.000 0.209 274 L C 2.821 179.571 176.870 -0.200 0.000 1.083 274 L CA 0.974 55.707 54.840 -0.178 0.000 0.752 274 L CB -0.730 41.232 42.059 -0.163 0.000 0.899 274 L HN 0.494 nan 8.230 nan 0.000 0.433 275 G N -0.441 108.186 108.800 -0.289 0.000 2.421 275 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 275 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 275 G C 1.594 176.431 174.900 -0.104 0.000 1.171 275 G CA 0.933 45.915 45.100 -0.196 0.000 0.775 275 G HN 0.177 nan 8.290 nan 0.000 0.543 276 V N 1.596 121.420 119.914 -0.149 0.000 2.295 276 V HA -0.077 4.045 4.120 0.003 0.000 0.246 276 V C 3.175 179.174 176.094 -0.158 0.000 1.049 276 V CA 2.070 64.297 62.300 -0.121 0.000 1.024 276 V CB -1.111 30.591 31.823 -0.202 0.000 0.648 276 V HN 0.446 nan 8.190 nan 0.000 0.447 277 G N -0.321 108.380 108.800 -0.164 0.000 2.476 277 G HA2 -0.276 3.686 3.960 0.003 0.000 0.218 277 G HA3 -0.276 3.686 3.960 0.003 0.000 0.218 277 G C 1.776 176.636 174.900 -0.067 0.000 1.164 277 G CA 1.210 46.242 45.100 -0.114 0.000 0.768 277 G HN 0.626 nan 8.290 nan 0.000 0.560 278 A N 0.821 123.603 122.820 -0.063 0.000 1.902 278 A HA 0.143 4.464 4.320 0.003 0.000 0.217 278 A C 2.723 180.295 177.584 -0.019 0.000 1.181 278 A CA 2.153 54.169 52.037 -0.036 0.000 0.623 278 A CB -1.102 17.875 19.000 -0.040 0.000 0.818 278 A HN 0.572 nan 8.150 nan 0.000 0.443 279 G N -0.451 108.339 108.800 -0.016 0.000 2.446 279 G HA2 -0.030 3.932 3.960 0.003 0.000 0.217 279 G HA3 -0.030 3.932 3.960 0.003 0.000 0.217 279 G C 1.776 176.684 174.900 0.013 0.000 1.168 279 G CA 1.569 46.674 45.100 0.008 0.000 0.771 279 G HN 0.826 nan 8.290 nan 0.000 0.551 280 A N 0.194 123.016 122.820 0.002 0.000 1.902 280 A HA 0.070 4.392 4.320 0.003 0.000 0.217 280 A C 2.382 179.973 177.584 0.012 0.000 1.181 280 A CA 1.657 53.706 52.037 0.021 0.000 0.623 280 A CB -0.431 18.581 19.000 0.020 0.000 0.818 280 A HN 0.394 nan 8.150 nan 0.000 0.443 281 L N -0.399 120.825 121.223 0.002 0.000 2.056 281 L HA -0.055 4.287 4.340 0.003 0.000 0.207 281 L C 2.757 179.629 176.870 0.004 0.000 1.078 281 L CA 2.019 56.861 54.840 0.003 0.000 0.749 281 L CB -0.567 41.492 42.059 0.001 0.000 0.901 281 L HN 0.344 nan 8.230 nan 0.000 0.433 282 A N -0.745 122.078 122.820 0.004 0.000 1.933 282 A HA -0.065 4.257 4.320 0.003 0.000 0.218 282 A C 2.267 179.856 177.584 0.008 0.000 1.175 282 A CA 1.502 53.542 52.037 0.006 0.000 0.628 282 A CB -0.964 18.040 19.000 0.006 0.000 0.814 282 A HN 0.501 nan 8.150 nan 0.000 0.444 283 A N -1.473 121.354 122.820 0.011 0.000 2.238 283 A HA 0.406 4.728 4.320 0.003 0.000 0.208 283 A C 1.738 179.327 177.584 0.008 0.000 1.177 283 A CA 1.099 53.144 52.037 0.013 0.000 0.804 283 A CB -1.090 17.923 19.000 0.021 0.000 0.823 283 A HN 1.864 nan 8.150 nan 0.000 0.482 284 G N -0.095 108.707 108.800 0.004 0.000 2.283 284 G HA2 -0.255 3.706 3.960 0.003 0.000 0.280 284 G HA3 -0.255 3.706 3.960 0.003 0.000 0.280 284 G C -0.214 174.680 174.900 -0.009 0.000 1.029 284 G CA 0.580 45.678 45.100 -0.004 0.000 0.840 284 G HN 0.677 nan 8.290 nan 0.000 0.505 285 E N -0.448 119.751 120.200 -0.000 0.000 2.204 285 E HA 0.417 4.769 4.350 0.003 0.000 0.276 285 E C 0.618 177.210 176.600 -0.015 0.000 0.974 285 E CA -0.993 55.407 56.400 0.001 0.000 0.815 285 E CB 1.270 30.989 29.700 0.033 0.000 1.119 285 E HN 0.199 nan 8.360 nan 0.000 0.393 286 R N 1.531 122.000 120.500 -0.053 0.000 2.491 286 R HA 0.424 4.765 4.340 0.003 0.000 0.283 286 R C -1.144 175.155 176.300 -0.001 0.000 1.072 286 R CA 0.146 56.170 56.100 -0.127 0.000 1.048 286 R CB 0.784 30.949 30.300 -0.225 0.000 0.983 286 R HN 0.598 nan 8.270 nan 0.000 0.450 287 A N 3.658 126.518 122.820 0.068 0.000 2.515 287 A HA 0.400 4.722 4.320 0.003 0.000 0.298 287 A C -1.527 176.226 177.584 0.282 0.000 1.059 287 A CA -0.760 51.396 52.037 0.198 0.000 0.698 287 A CB 1.749 20.849 19.000 0.167 0.000 1.289 287 A HN 0.726 nan 8.150 nan 0.000 0.404 288 D N 2.212 122.810 120.400 0.330 0.000 2.421 288 D HA 0.380 5.022 4.640 0.003 0.000 0.254 288 D C -1.183 175.355 176.300 0.397 0.000 1.238 288 D CA 0.181 54.420 54.000 0.398 0.000 0.919 288 D CB 1.335 42.352 40.800 0.362 0.000 1.152 288 D HN 0.445 nan 8.370 nan 0.000 0.552 289 I N 2.027 122.830 120.570 0.387 0.000 2.328 289 I HA 0.375 4.547 4.170 0.003 0.000 0.287 289 I C 0.331 176.657 176.117 0.348 0.000 1.012 289 I CA -0.580 60.899 61.300 0.297 0.000 1.195 289 I CB 1.626 39.684 38.000 0.097 0.000 1.350 289 I HN 0.230 nan 8.210 nan 0.000 0.464 290 A N 7.761 130.788 122.820 0.345 0.000 2.301 290 A HA 0.849 5.171 4.320 0.003 0.000 0.312 290 A C -0.682 177.032 177.584 0.216 0.000 1.182 290 A CA -0.403 51.843 52.037 0.349 0.000 0.826 290 A CB 0.752 19.980 19.000 0.380 0.000 1.134 290 A HN 0.664 nan 8.150 nan 0.000 0.501 291 L N 0.836 122.149 121.223 0.150 0.000 2.401 291 L HA 0.812 5.153 4.340 0.003 0.000 0.266 291 L C -0.729 176.156 176.870 0.025 0.000 0.991 291 L CA -0.860 53.968 54.840 -0.020 0.000 0.818 291 L CB 1.441 43.487 42.059 -0.021 0.000 1.321 291 L HN 0.277 nan 8.230 nan 0.000 0.413 292 V N 2.730 122.606 119.914 -0.064 0.000 2.530 292 V HA 0.345 4.466 4.120 0.003 0.000 0.282 292 V C 0.134 176.241 176.094 0.021 0.000 1.048 292 V CA -0.438 61.878 62.300 0.027 0.000 0.997 292 V CB 1.475 33.308 31.823 0.017 0.000 0.987 292 V HN 0.611 nan 8.190 nan 0.000 0.477 293 V N 5.556 125.501 119.914 0.051 0.000 2.288 293 V HA 0.298 4.420 4.120 0.003 0.000 0.266 293 V C 1.095 177.221 176.094 0.053 0.000 1.048 293 V CA 0.372 62.694 62.300 0.036 0.000 0.842 293 V CB 0.677 32.524 31.823 0.040 0.000 1.064 293 V HN 1.051 nan 8.190 nan 0.000 0.472 294 A N 4.078 126.928 122.820 0.050 0.000 1.968 294 A HA 0.085 4.407 4.320 0.003 0.000 0.217 294 A C 0.811 178.450 177.584 0.092 0.000 1.169 294 A CA 1.430 53.513 52.037 0.076 0.000 0.638 294 A CB -0.087 18.959 19.000 0.077 0.000 0.812 294 A HN 0.847 nan 8.150 nan 0.000 0.446 295 D N -3.283 117.169 120.400 0.087 0.000 2.639 295 D HA 0.549 5.191 4.640 0.003 0.000 0.271 295 D C -0.470 175.861 176.300 0.053 0.000 1.254 295 D CA 0.042 54.109 54.000 0.112 0.000 0.810 295 D CB 0.861 41.773 40.800 0.186 0.000 1.351 295 D HN 0.212 nan 8.370 nan 0.000 0.427 296 A N -0.599 122.242 122.820 0.035 0.000 2.246 296 A HA 0.636 4.957 4.320 0.003 0.000 0.291 296 A C 1.451 178.811 177.584 -0.374 0.000 1.103 296 A CA -0.015 51.899 52.037 -0.206 0.000 0.844 296 A CB 0.015 18.933 19.000 -0.137 0.000 1.136 296 A HN 0.770 nan 8.150 nan 0.000 0.500 297 G N -1.662 106.370 108.800 -1.281 0.000 2.598 297 G HA2 -0.108 3.853 3.960 0.003 0.000 0.215 297 G HA3 -0.108 3.853 3.960 0.003 0.000 0.215 297 G C 1.008 175.463 174.900 -0.742 0.000 1.131 297 G CA 0.573 44.826 45.100 -1.412 0.000 0.785 297 G HN 0.778 nan 8.290 nan 0.000 0.539 298 W N 0.975 122.032 121.300 -0.405 0.000 2.338 298 W HA 0.005 4.667 4.660 0.004 0.000 0.304 298 W C 2.357 178.823 176.519 -0.088 0.000 1.212 298 W CA 0.886 58.187 57.345 -0.074 0.000 1.264 298 W CB 0.084 29.534 29.460 -0.018 0.000 1.142 298 W HN 0.094 nan 8.180 nan 0.000 0.512 299 K N -0.568 119.852 120.400 0.033 0.000 2.551 299 K HA -0.052 4.270 4.320 0.003 0.000 0.192 299 K C 0.007 176.293 176.600 -0.522 0.000 1.027 299 K CA 0.559 56.688 56.287 -0.265 0.000 1.059 299 K CB -0.225 32.020 32.500 -0.424 0.000 0.831 299 K HN 0.328 nan 8.250 nan 0.000 0.508 300 Y N -0.876 119.500 120.300 0.126 0.000 2.527 300 Y HA 0.174 4.726 4.550 0.003 0.000 0.247 300 Y C 1.410 177.464 175.900 0.258 0.000 1.138 300 Y CA -0.362 57.867 58.100 0.215 0.000 1.228 300 Y CB 0.185 38.843 38.460 0.329 0.000 1.252 300 Y HN -0.087 nan 8.280 nan 0.000 0.531 301 L N -0.078 121.291 121.223 0.244 0.000 2.083 301 L HA -0.222 4.119 4.340 0.003 0.000 0.209 301 L C 2.505 179.501 176.870 0.211 0.000 1.083 301 L CA 1.855 56.830 54.840 0.226 0.000 0.752 301 L CB -0.482 41.683 42.059 0.177 0.000 0.899 301 L HN 0.330 nan 8.230 nan 0.000 0.433 302 S N -1.237 114.558 115.700 0.158 0.000 2.442 302 S HA -0.181 4.291 4.470 0.003 0.000 0.236 302 S C 1.978 176.655 174.600 0.128 0.000 1.007 302 S CA 1.344 59.615 58.200 0.119 0.000 0.965 302 S CB -0.910 62.339 63.200 0.082 0.000 0.773 302 S HN 0.601 nan 8.310 nan 0.000 0.504 303 T N -2.334 112.324 114.554 0.174 0.000 3.007 303 T HA 0.316 4.667 4.350 0.003 0.000 0.270 303 T C 1.822 176.592 174.700 0.118 0.000 1.107 303 T CA 1.267 63.459 62.100 0.153 0.000 1.118 303 T CB -0.867 68.121 68.868 0.199 0.000 0.889 303 T HN 1.292 nan 8.240 nan 0.000 0.506 304 G N 0.585 109.471 108.800 0.143 0.000 2.217 304 G HA2 -0.207 3.755 3.960 0.003 0.000 0.246 304 G HA3 -0.207 3.755 3.960 0.003 0.000 0.246 304 G C 1.197 176.143 174.900 0.076 0.000 0.990 304 G CA 0.325 45.487 45.100 0.104 0.000 0.627 304 G HN 1.175 nan 8.290 nan 0.000 0.522 305 A N -0.547 122.301 122.820 0.046 0.000 2.121 305 A HA 0.324 4.645 4.320 0.003 0.000 0.218 305 A C 1.703 179.143 177.584 -0.241 0.000 1.154 305 A CA 1.875 53.819 52.037 -0.155 0.000 0.679 305 A CB -0.393 18.422 19.000 -0.308 0.000 0.795 305 A HN 0.782 nan 8.150 nan 0.000 0.458 306 Y N -0.923 119.388 120.300 0.019 0.000 2.461 306 Y HA 0.519 5.070 4.550 0.003 0.000 0.277 306 Y C 1.084 176.993 175.900 0.015 0.000 1.182 306 Y CA 0.250 58.364 58.100 0.022 0.000 1.276 306 Y CB 0.010 38.517 38.460 0.079 0.000 1.087 306 Y HN 0.358 nan 8.280 nan 0.000 0.519 307 A N -0.775 122.114 122.820 0.114 0.000 2.485 307 A HA 0.820 5.141 4.320 0.003 0.000 0.292 307 A C 0.500 178.104 177.584 0.034 0.000 1.147 307 A CA -0.247 51.834 52.037 0.075 0.000 0.750 307 A CB 0.582 19.628 19.000 0.077 0.000 1.331 307 A HN 0.447 nan 8.150 nan 0.000 0.419 308 G N -1.267 107.549 108.800 0.027 0.000 2.698 308 G HA2 0.400 4.362 3.960 0.003 0.000 0.233 308 G HA3 0.400 4.362 3.960 0.003 0.000 0.233 308 G C 0.417 175.318 174.900 0.002 0.000 1.352 308 G CA 0.192 45.299 45.100 0.012 0.000 0.879 308 G HN 2.373 nan 8.290 nan 0.000 0.567 309 S N -1.076 114.621 115.700 -0.006 0.000 2.580 309 S HA 0.666 5.138 4.470 0.003 0.000 0.274 309 S C 1.547 176.130 174.600 -0.028 0.000 1.329 309 S CA 0.497 58.690 58.200 -0.012 0.000 1.036 309 S CB 0.889 64.082 63.200 -0.011 0.000 0.919 309 S HN 2.004 nan 8.310 nan 0.000 0.515 310 L N 2.739 123.942 121.223 -0.033 0.000 2.051 310 L HA -0.035 4.307 4.340 0.003 0.000 0.214 310 L C 1.217 178.051 176.870 -0.060 0.000 1.076 310 L CA 2.622 57.428 54.840 -0.057 0.000 0.758 310 L CB -1.095 40.934 42.059 -0.050 0.000 0.890 310 L HN 0.842 nan 8.230 nan 0.000 0.433 311 D N -1.869 118.508 120.400 -0.040 0.000 2.339 311 D HA 0.422 5.063 4.640 0.003 0.000 0.245 311 D C 0.983 177.265 176.300 -0.029 0.000 1.115 311 D CA 1.012 54.992 54.000 -0.034 0.000 0.917 311 D CB 0.190 40.977 40.800 -0.021 0.000 1.192 311 D HN 0.728 nan 8.370 nan 0.000 0.428 312 D N -1.551 118.834 120.400 -0.025 0.000 2.078 312 D HA -0.076 4.566 4.640 0.003 0.000 0.169 312 D C 1.736 178.019 176.300 -0.028 0.000 1.364 312 D CA 2.332 56.321 54.000 -0.018 0.000 1.286 312 D CB -1.758 39.035 40.800 -0.011 0.000 1.274 312 D HN 1.637 nan 8.370 nan 0.000 0.522 313 A N 0.161 122.948 122.820 -0.055 0.000 1.898 313 A HA 0.161 4.482 4.320 0.003 0.000 0.216 313 A C 2.123 179.652 177.584 -0.090 0.000 1.181 313 A CA 2.597 54.581 52.037 -0.089 0.000 0.620 313 A CB -0.471 18.442 19.000 -0.147 0.000 0.819 313 A HN 0.837 nan 8.150 nan 0.000 0.442 314 E N -0.508 119.644 120.200 -0.081 0.000 2.049 314 E HA -0.210 4.142 4.350 0.003 0.000 0.198 314 E C 1.948 178.548 176.600 -0.001 0.000 1.007 314 E CA 1.892 58.262 56.400 -0.049 0.000 0.809 314 E CB -0.240 29.437 29.700 -0.039 0.000 0.749 314 E HN 0.508 nan 8.360 nan 0.000 0.450 315 T N 0.585 115.140 114.554 0.001 0.000 2.746 315 T HA -0.101 4.251 4.350 0.003 0.000 0.267 315 T C 1.820 176.535 174.700 0.026 0.000 1.039 315 T CA 1.291 63.402 62.100 0.019 0.000 1.142 315 T CB -0.317 68.559 68.868 0.013 0.000 0.866 315 T HN 0.373 nan 8.240 nan 0.000 0.444 316 A N 1.101 123.929 122.820 0.013 0.000 1.940 316 A HA -0.013 4.309 4.320 0.003 0.000 0.219 316 A C 2.097 179.709 177.584 0.047 0.000 1.176 316 A CA 1.306 53.358 52.037 0.024 0.000 0.631 316 A CB -0.680 18.329 19.000 0.014 0.000 0.814 316 A HN 0.522 nan 8.150 nan 0.000 0.446 317 L N -0.937 120.312 121.223 0.043 0.000 2.592 317 L HA 0.027 4.369 4.340 0.003 0.000 0.227 317 L C 2.179 179.165 176.870 0.195 0.000 1.127 317 L CA 0.619 55.528 54.840 0.116 0.000 0.884 317 L CB -0.136 41.936 42.059 0.022 0.000 1.065 317 L HN 0.444 nan 8.230 nan 0.000 0.457 318 E N 1.609 121.890 120.200 0.136 0.000 2.097 318 E HA -0.200 4.152 4.350 0.003 0.000 0.196 318 E C 1.958 178.638 176.600 0.133 0.000 1.000 318 E CA 1.764 58.251 56.400 0.146 0.000 0.804 318 E CB -0.271 29.486 29.700 0.096 0.000 0.740 318 E HN 0.282 nan 8.360 nan 0.000 0.454 319 G N -0.360 108.496 108.800 0.093 0.000 3.088 319 G HA2 0.019 3.981 3.960 0.003 0.000 0.212 319 G HA3 0.019 3.981 3.960 0.003 0.000 0.212 319 G C 0.017 174.934 174.900 0.029 0.000 1.173 319 G CA -0.278 44.853 45.100 0.052 0.000 0.779 319 G HN 0.047 nan 8.290 nan 0.000 0.540 320 Q N -0.144 119.704 119.800 0.080 0.000 2.348 320 Q HA 0.493 4.835 4.340 0.003 0.000 0.271 320 Q C -0.389 175.584 176.000 -0.046 0.000 1.067 320 Q CA -0.633 55.207 55.803 0.062 0.000 0.839 320 Q CB 2.348 31.188 28.738 0.170 0.000 1.354 320 Q HN 0.094 nan 8.270 nan 0.000 0.447 321 L N 1.490 122.599 121.223 -0.189 0.000 2.375 321 L HA 0.405 4.746 4.340 0.003 0.000 0.271 321 L C 0.545 177.474 176.870 0.097 0.000 1.107 321 L CA -0.349 54.218 54.840 -0.455 0.000 0.806 321 L CB 0.598 42.412 42.059 -0.408 0.000 1.146 321 L HN 0.727 nan 8.230 nan 0.000 0.447 322 W N 1.293 122.726 121.300 0.222 0.000 1.948 322 W HA 0.692 5.354 4.660 0.003 0.000 0.300 322 W C -0.452 176.248 176.519 0.302 0.000 0.890 322 W CA -0.359 57.178 57.345 0.320 0.000 1.799 322 W CB -0.231 29.361 29.460 0.220 0.000 1.073 322 W HN 0.494 nan 8.180 nan 0.000 0.499 323 A N 0.000 123.013 122.820 0.321 0.000 2.254 323 A HA 0.000 4.322 4.320 0.003 0.000 0.244 323 A CA 0.000 52.187 52.037 0.250 0.000 0.836 323 A CB 0.000 19.081 19.000 0.135 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486