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 1xro_1_A DATA FIRST_RESID 4 DATA SEQUENCE EcIENYAKVN GIYIYYKLcK APEEKAKLMT MHGGPGMSHD YLLSLRDMTK DATA SEQUENCE EGITVLFYDQ FGCGRSEEPD QSKFTIDYGV EEAEALRSKL FGNEKVFLMG DATA SEQUENCE SSYGGALALA YAVKYQDHLK GLIVSGGLSS VPLTVKEMNR LIDELPAKYR DATA SEQUENCE DAIKKYGSSG SYENPEYQEA VNYFYHQHLL RSEDWPPEVL KSLEYAERRN DATA SEQUENCE VYRIMNGPNQ FTITGTIKDW DITDKISAIK IPTLITVGEY DEVTPNVARV DATA SEQUENCE IHEKIAGSEL HVFRDCSHLT MWEDREGYNK LLSDFILKHL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.631 176.600 0.052 0.000 1.382 4 E CA 0.000 56.426 56.400 0.044 0.000 0.976 4 E CB 0.000 29.724 29.700 0.040 0.000 0.812 5 c N 1.384 120.024 118.600 0.067 0.000 2.500 5 c HA 0.562 1.638 4.570 -5.824 0.000 0.367 5 c C 0.482 174.598 174.090 0.044 0.000 1.283 5 c CA -0.583 55.792 56.329 0.077 0.000 2.456 5 c CB -0.903 41.680 42.510 0.122 0.000 2.457 5 c HN 0.558 nan 8.230 nan 0.000 0.632 6 I N -0.396 120.194 120.570 0.034 0.000 2.385 6 I HA 0.617 1.292 4.170 -5.824 0.000 0.294 6 I C -0.407 175.637 176.117 -0.121 0.000 0.988 6 I CA 0.041 61.332 61.300 -0.016 0.000 1.265 6 I CB 0.644 38.651 38.000 0.013 0.000 1.388 6 I HN 0.635 nan 8.210 nan 0.000 0.480 7 E N 4.578 124.671 120.200 -0.179 0.000 2.222 7 E HA 0.572 1.427 4.350 -5.824 0.000 0.267 7 E C -1.121 175.214 176.600 -0.442 0.000 0.884 7 E CA -0.862 55.329 56.400 -0.348 0.000 0.764 7 E CB 2.031 31.687 29.700 -0.072 0.000 1.169 7 E HN 0.744 nan 8.360 nan 0.000 0.413 8 N N 0.699 118.915 118.700 -0.807 0.000 3.261 8 N HA 0.235 1.480 4.740 -5.824 0.000 0.248 8 N C -2.102 173.089 175.510 -0.532 0.000 1.498 8 N CA -0.503 52.208 53.050 -0.565 0.000 0.884 8 N CB 0.858 39.113 38.487 -0.387 0.000 1.428 8 N HN 0.416 nan 8.380 nan 0.000 0.517 9 Y N 0.169 120.454 120.300 -0.025 0.000 2.360 9 Y HA 0.710 1.766 4.550 -5.823 0.000 0.337 9 Y C -0.120 175.925 175.900 0.240 0.000 1.039 9 Y CA -0.999 57.209 58.100 0.179 0.000 1.109 9 Y CB 1.977 40.638 38.460 0.335 0.000 1.201 9 Y HN 0.573 nan 8.280 nan 0.000 0.458 10 A N 4.677 127.770 122.820 0.455 0.000 2.318 10 A HA 0.411 1.237 4.320 -5.824 0.000 0.317 10 A C -0.791 176.788 177.584 -0.007 0.000 1.159 10 A CA -0.992 51.155 52.037 0.184 0.000 0.799 10 A CB 0.820 19.852 19.000 0.053 0.000 1.194 10 A HN 0.589 nan 8.150 nan 0.000 0.479 11 K N 2.601 122.908 120.400 -0.154 0.000 2.228 11 K HA 0.302 1.128 4.320 -5.824 0.000 0.284 11 K C -0.903 175.598 176.600 -0.165 0.000 1.088 11 K CA 0.227 56.341 56.287 -0.287 0.000 0.941 11 K CB 0.178 32.481 32.500 -0.329 0.000 1.158 11 K HN 0.464 nan 8.250 nan 0.000 0.438 12 V N 3.888 123.736 119.914 -0.110 0.000 2.384 12 V HA 0.105 0.731 4.120 -5.824 0.000 0.287 12 V C 0.303 176.385 176.094 -0.020 0.000 1.020 12 V CA -0.866 61.388 62.300 -0.077 0.000 0.850 12 V CB 1.160 32.938 31.823 -0.075 0.000 0.987 12 V HN 0.788 nan 8.190 nan 0.000 0.436 13 N N 3.804 122.491 118.700 -0.021 0.000 2.693 13 N HA -0.221 1.024 4.740 -5.824 0.000 0.249 13 N C 1.123 176.669 175.510 0.060 0.000 1.119 13 N CA 1.888 54.965 53.050 0.045 0.000 0.717 13 N CB -1.055 37.511 38.487 0.131 0.000 1.071 13 N HN 1.463 nan 8.380 nan 0.000 0.555 14 G N -1.695 107.104 108.800 -0.001 0.000 2.213 14 G HA2 -0.285 0.181 3.960 -5.824 0.000 0.236 14 G HA3 -0.285 0.181 3.960 -5.824 0.000 0.236 14 G C 0.192 175.091 174.900 -0.001 0.000 0.991 14 G CA 0.290 45.386 45.100 -0.006 0.000 0.629 14 G HN 0.797 nan 8.290 nan 0.000 0.517 15 I N -2.775 117.811 120.570 0.027 0.000 2.797 15 I HA 0.782 1.458 4.170 -5.824 0.000 0.307 15 I C -0.177 175.946 176.117 0.010 0.000 1.033 15 I CA -1.994 59.358 61.300 0.088 0.000 1.071 15 I CB 1.280 39.391 38.000 0.184 0.000 1.255 15 I HN -0.106 nan 8.210 nan 0.000 0.445 16 Y N 4.099 124.384 120.300 -0.026 0.000 2.436 16 Y HA 0.481 1.536 4.550 -5.824 0.000 0.343 16 Y C -0.271 175.674 175.900 0.075 0.000 1.008 16 Y CA -0.095 57.938 58.100 -0.112 0.000 1.241 16 Y CB 0.698 38.832 38.460 -0.543 0.000 1.153 16 Y HN 0.348 nan 8.280 nan 0.000 0.521 17 I N 4.507 125.282 120.570 0.341 0.000 2.354 17 I HA 0.145 0.821 4.170 -5.824 0.000 0.292 17 I C -0.532 175.955 176.117 0.617 0.000 0.989 17 I CA -1.024 60.542 61.300 0.443 0.000 1.188 17 I CB 0.653 38.838 38.000 0.308 0.000 1.342 17 I HN 0.432 nan 8.210 nan 0.000 0.457 18 Y N 8.688 129.274 120.300 0.476 0.000 2.359 18 Y HA 0.463 1.518 4.550 -5.825 0.000 0.330 18 Y C -0.900 175.123 175.900 0.204 0.000 1.143 18 Y CA -0.290 57.927 58.100 0.194 0.000 1.318 18 Y CB 0.389 38.854 38.460 0.010 0.000 1.234 18 Y HN 0.538 nan 8.280 nan 0.000 0.522 19 Y N 3.015 122.814 120.300 -0.835 0.000 2.581 19 Y HA 0.633 1.688 4.550 -5.825 0.000 0.345 19 Y C -1.696 173.698 175.900 -0.844 0.000 1.036 19 Y CA -1.762 55.975 58.100 -0.605 0.000 1.042 19 Y CB 1.536 39.849 38.460 -0.245 0.000 1.289 19 Y HN 0.567 nan 8.280 nan 0.000 0.471 20 K N 3.206 123.419 120.400 -0.313 0.000 2.579 20 K HA 0.516 1.342 4.320 -5.824 0.000 0.250 20 K C -2.383 174.323 176.600 0.178 0.000 0.952 20 K CA -0.797 55.392 56.287 -0.164 0.000 0.857 20 K CB 1.457 33.908 32.500 -0.083 0.000 1.123 20 K HN 0.811 nan 8.250 nan 0.000 0.433 21 L N 5.894 127.227 121.223 0.183 0.000 2.276 21 L HA 0.412 1.258 4.340 -5.824 0.000 0.286 21 L C -1.351 175.617 176.870 0.162 0.000 1.024 21 L CA -0.264 54.703 54.840 0.211 0.000 0.826 21 L CB 0.756 42.969 42.059 0.257 0.000 1.211 21 L HN 0.691 nan 8.230 nan 0.000 0.422 22 c N 5.161 123.859 118.600 0.162 0.000 2.176 22 c HA 0.384 1.460 4.570 -5.824 0.000 0.329 22 c C 0.567 174.706 174.090 0.081 0.000 1.113 22 c CA -1.086 55.327 56.329 0.140 0.000 1.562 22 c CB -0.797 41.841 42.510 0.212 0.000 2.040 22 c HN 0.695 nan 8.230 nan 0.000 0.460 23 K N 1.958 122.399 120.400 0.068 0.000 2.326 23 K HA 0.500 1.326 4.320 -5.824 0.000 0.275 23 K C 0.325 176.940 176.600 0.025 0.000 1.018 23 K CA 0.101 56.411 56.287 0.039 0.000 0.962 23 K CB 0.880 33.406 32.500 0.043 0.000 0.953 23 K HN 0.761 nan 8.250 nan 0.000 0.475 24 A N 4.706 127.529 122.820 0.003 0.000 2.309 24 A HA 0.319 1.144 4.320 -5.824 0.000 0.298 24 A C -1.832 175.750 177.584 -0.003 0.000 1.165 24 A CA -1.633 50.403 52.037 -0.002 0.000 0.821 24 A CB 0.493 19.481 19.000 -0.020 0.000 1.102 24 A HN 0.492 nan 8.150 nan 0.000 0.500 25 P HA -0.198 nan 4.420 nan 0.000 0.210 25 P C 0.439 177.735 177.300 -0.006 0.000 1.151 25 P CA 1.169 64.268 63.100 -0.000 0.000 0.949 25 P CB 0.269 31.968 31.700 -0.001 0.000 0.786 26 E N 0.686 120.879 120.200 -0.011 0.000 2.282 26 E HA 0.053 0.909 4.350 -5.824 0.000 0.247 26 E C -0.596 175.991 176.600 -0.022 0.000 1.113 26 E CA -0.181 56.210 56.400 -0.015 0.000 1.095 26 E CB -0.817 28.873 29.700 -0.016 0.000 1.328 26 E HN 0.321 nan 8.360 nan 0.000 0.463 27 E N 1.739 121.926 120.200 -0.023 0.000 2.820 27 E HA -0.135 0.720 4.350 -5.824 0.000 0.251 27 E C 0.850 177.430 176.600 -0.034 0.000 0.944 27 E CA 0.492 56.872 56.400 -0.033 0.000 0.955 27 E CB 0.812 30.490 29.700 -0.036 0.000 0.904 27 E HN 0.104 nan 8.360 nan 0.000 0.513 28 K N 1.092 121.469 120.400 -0.039 0.000 2.399 28 K HA 0.270 1.096 4.320 -5.824 0.000 0.196 28 K C -0.062 176.530 176.600 -0.013 0.000 1.117 28 K CA 0.278 56.547 56.287 -0.031 0.000 0.965 28 K CB 1.265 33.739 32.500 -0.044 0.000 0.983 28 K HN 0.512 nan 8.250 nan 0.000 0.531 29 A N 0.591 123.397 122.820 -0.024 0.000 2.544 29 A HA 0.529 1.355 4.320 -5.824 0.000 0.291 29 A C -1.639 175.922 177.584 -0.037 0.000 1.055 29 A CA -0.765 51.286 52.037 0.025 0.000 0.651 29 A CB 1.013 20.119 19.000 0.176 0.000 1.296 29 A HN -0.025 nan 8.150 nan 0.000 0.431 30 K N 0.077 120.447 120.400 -0.049 0.000 2.221 30 K HA 0.635 1.461 4.320 -5.824 0.000 0.258 30 K C -1.542 175.027 176.600 -0.053 0.000 0.944 30 K CA -0.643 55.537 56.287 -0.179 0.000 0.823 30 K CB 2.257 34.447 32.500 -0.518 0.000 1.113 30 K HN 0.518 nan 8.250 nan 0.000 0.431 31 L N 3.949 125.122 121.223 -0.085 0.000 2.325 31 L HA 0.466 1.312 4.340 -5.824 0.000 0.281 31 L C -0.864 175.956 176.870 -0.083 0.000 1.004 31 L CA -0.377 54.444 54.840 -0.032 0.000 0.823 31 L CB 1.451 43.462 42.059 -0.079 0.000 1.236 31 L HN 0.713 nan 8.230 nan 0.000 0.415 32 M N 4.366 123.947 119.600 -0.031 0.000 2.318 32 M HA 0.614 1.600 4.480 -5.824 0.000 0.347 32 M C -0.520 175.763 176.300 -0.027 0.000 1.175 32 M CA -0.186 55.103 55.300 -0.018 0.000 1.075 32 M CB 1.450 34.048 32.600 -0.004 0.000 1.614 32 M HN 0.816 nan 8.290 nan 0.000 0.456 33 T N 2.388 116.940 114.554 -0.004 0.000 2.893 33 T HA 0.672 1.528 4.350 -5.824 0.000 0.291 33 T C -0.673 174.065 174.700 0.065 0.000 1.028 33 T CA -0.984 61.119 62.100 0.005 0.000 0.995 33 T CB 1.443 70.277 68.868 -0.057 0.000 1.051 33 T HN 0.755 nan 8.240 nan 0.000 0.470 34 M N 4.504 124.099 119.600 -0.008 0.000 2.085 34 M HA 0.317 1.302 4.480 -5.824 0.000 0.309 34 M C 0.207 176.444 176.300 -0.105 0.000 0.947 34 M CA -0.831 54.395 55.300 -0.124 0.000 0.918 34 M CB 1.360 33.906 32.600 -0.090 0.000 1.504 34 M HN 0.827 nan 8.290 nan 0.000 0.420 35 H N 1.196 120.232 119.070 -0.058 0.000 2.671 35 H HA 0.587 1.648 4.556 -5.826 0.000 0.372 35 H C 0.025 175.484 175.328 0.218 0.000 1.227 35 H CA -0.355 55.714 56.048 0.033 0.000 1.426 35 H CB 0.738 30.525 29.762 0.041 0.000 1.480 35 H HN 0.720 nan 8.280 nan 0.000 0.611 36 G N -1.078 108.079 108.800 0.594 0.000 2.630 36 G HA2 0.484 0.950 3.960 -5.824 0.000 0.223 36 G HA3 0.484 0.950 3.960 -5.824 0.000 0.223 36 G C 0.399 175.547 174.900 0.413 0.000 1.434 36 G CA -0.147 45.252 45.100 0.498 0.000 1.057 36 G HN 1.060 nan 8.290 nan 0.000 0.570 37 G N -0.645 108.320 108.800 0.275 0.000 1.676 37 G HA2 -0.041 0.424 3.960 -5.824 0.000 0.199 37 G HA3 -0.041 0.424 3.960 -5.824 0.000 0.199 37 G C -2.587 172.377 174.900 0.107 0.000 1.990 37 G CA 0.169 45.392 45.100 0.205 0.000 1.393 37 G HN 0.839 nan 8.290 nan 0.000 0.449 38 P HA 0.453 nan 4.420 nan 0.000 0.278 38 P C 0.647 177.850 177.300 -0.160 0.000 1.238 38 P CA 1.665 64.374 63.100 -0.652 0.000 0.794 38 P CB 1.141 31.849 31.700 -1.653 0.000 0.955 39 G N 0.757 109.488 108.800 -0.115 0.000 2.148 39 G HA2 -0.172 0.294 3.960 -5.824 0.000 0.157 39 G HA3 -0.172 0.294 3.960 -5.824 0.000 0.157 39 G C 0.249 175.129 174.900 -0.032 0.000 1.012 39 G CA -0.010 45.062 45.100 -0.047 0.000 0.677 39 G HN 0.396 nan 8.290 nan 0.000 0.506 40 M N 0.155 119.749 119.600 -0.009 0.000 2.313 40 M HA 0.652 1.638 4.480 -5.824 0.000 0.212 40 M C 1.296 177.386 176.300 -0.351 0.000 1.217 40 M CA 0.695 55.922 55.300 -0.121 0.000 1.875 40 M CB 0.410 32.981 32.600 -0.048 0.000 1.110 40 M HN 0.743 nan 8.290 nan 0.000 0.905 41 S N -1.587 113.809 115.700 -0.506 0.000 2.611 41 S HA 0.233 1.208 4.470 -5.824 0.000 0.268 41 S C 0.144 174.449 174.600 -0.492 0.000 1.156 41 S CA -0.759 57.019 58.200 -0.704 0.000 0.817 41 S CB 0.470 63.470 63.200 -0.334 0.000 1.122 41 S HN 0.781 nan 8.310 nan 0.000 0.466 42 H N 0.585 119.460 119.070 -0.324 0.000 2.491 42 H HA -0.029 1.032 4.556 -5.824 0.000 0.290 42 H C 0.826 176.079 175.328 -0.124 0.000 1.050 42 H CA 1.591 57.601 56.048 -0.064 0.000 1.309 42 H CB -0.765 29.073 29.762 0.126 0.000 1.392 42 H HN 0.713 nan 8.280 nan 0.000 0.554 43 D N 1.538 121.417 120.400 -0.869 0.000 2.157 43 D HA -0.249 0.897 4.640 -5.824 0.000 0.191 43 D C 1.887 178.057 176.300 -0.217 0.000 1.004 43 D CA 2.173 55.790 54.000 -0.637 0.000 0.854 43 D CB -0.524 40.099 40.800 -0.295 0.000 0.936 43 D HN 0.703 nan 8.370 nan 0.000 0.446 44 Y N 0.268 120.487 120.300 -0.134 0.000 2.616 44 Y HA 0.130 1.182 4.550 -5.830 0.000 0.296 44 Y C 1.757 177.817 175.900 0.266 0.000 1.154 44 Y CA 0.273 58.419 58.100 0.077 0.000 1.325 44 Y CB -0.540 37.912 38.460 -0.013 0.000 1.007 44 Y HN -0.072 nan 8.280 nan 0.000 0.542 45 L N 0.331 121.326 121.223 -0.380 0.000 2.607 45 L HA 0.139 0.985 4.340 -5.824 0.000 0.228 45 L C 1.613 178.397 176.870 -0.143 0.000 1.123 45 L CA -0.041 54.637 54.840 -0.270 0.000 0.890 45 L CB -0.072 41.893 42.059 -0.158 0.000 1.103 45 L HN 0.317 nan 8.230 nan 0.000 0.468 46 L N -0.029 121.038 121.223 -0.259 0.000 2.261 46 L HA -0.190 0.656 4.340 -5.824 0.000 0.216 46 L C 2.730 179.492 176.870 -0.182 0.000 1.114 46 L CA 1.332 55.947 54.840 -0.375 0.000 0.777 46 L CB -0.463 41.450 42.059 -0.244 0.000 0.910 46 L HN 0.439 nan 8.230 nan 0.000 0.440 47 S N -0.140 115.323 115.700 -0.394 0.000 2.419 47 S HA -0.154 0.822 4.470 -5.824 0.000 0.233 47 S C 1.718 176.156 174.600 -0.269 0.000 1.016 47 S CA 0.731 58.552 58.200 -0.632 0.000 0.974 47 S CB -0.444 61.804 63.200 -1.586 0.000 0.786 47 S HN 0.290 nan 8.310 nan 0.000 0.492 48 L N 1.430 122.602 121.223 -0.084 0.000 2.549 48 L HA 0.199 1.045 4.340 -5.824 0.000 0.229 48 L C 2.577 179.541 176.870 0.156 0.000 1.158 48 L CA 0.855 55.744 54.840 0.081 0.000 0.842 48 L CB -0.649 41.509 42.059 0.165 0.000 0.952 48 L HN 0.271 nan 8.230 nan 0.000 0.452 49 R N -0.332 120.297 120.500 0.215 0.000 2.152 49 R HA -0.162 0.684 4.340 -5.824 0.000 0.232 49 R C 1.474 177.825 176.300 0.084 0.000 1.117 49 R CA 1.190 57.416 56.100 0.211 0.000 0.981 49 R CB -0.384 30.023 30.300 0.178 0.000 0.870 49 R HN 0.377 nan 8.270 nan 0.000 0.451 50 D N 0.610 121.029 120.400 0.032 0.000 2.228 50 D HA -0.198 0.948 4.640 -5.824 0.000 0.203 50 D C 1.610 177.911 176.300 0.001 0.000 0.988 50 D CA 1.261 55.265 54.000 0.006 0.000 0.864 50 D CB -0.110 40.679 40.800 -0.018 0.000 0.928 50 D HN 0.276 nan 8.370 nan 0.000 0.469 51 M N 0.275 119.874 119.600 -0.002 0.000 2.549 51 M HA -0.085 0.901 4.480 -5.824 0.000 0.260 51 M C 1.945 178.228 176.300 -0.027 0.000 1.076 51 M CA 1.105 56.388 55.300 -0.028 0.000 1.090 51 M CB -0.379 32.191 32.600 -0.051 0.000 1.418 51 M HN 0.092 nan 8.290 nan 0.000 0.486 52 T N -1.621 112.931 114.554 -0.003 0.000 2.881 52 T HA -0.120 0.736 4.350 -5.824 0.000 0.270 52 T C 1.543 176.238 174.700 -0.008 0.000 1.068 52 T CA 0.967 63.066 62.100 -0.002 0.000 1.131 52 T CB -0.289 68.594 68.868 0.026 0.000 0.871 52 T HN 0.416 nan 8.240 nan 0.000 0.479 53 K N 0.740 121.136 120.400 -0.007 0.000 2.439 53 K HA 0.056 0.882 4.320 -5.824 0.000 0.197 53 K C 1.519 178.107 176.600 -0.021 0.000 1.041 53 K CA 0.638 56.919 56.287 -0.009 0.000 0.970 53 K CB 0.166 32.663 32.500 -0.005 0.000 0.773 53 K HN 0.329 nan 8.250 nan 0.000 0.479 54 E N -0.210 119.970 120.200 -0.032 0.000 2.444 54 E HA 0.076 0.932 4.350 -5.824 0.000 0.191 54 E C 0.782 177.350 176.600 -0.053 0.000 1.041 54 E CA 0.148 56.521 56.400 -0.045 0.000 0.883 54 E CB 0.785 30.450 29.700 -0.059 0.000 1.024 54 E HN 0.407 nan 8.360 nan 0.000 0.470 55 G N 1.615 110.389 108.800 -0.043 0.000 2.136 55 G HA2 -0.283 0.183 3.960 -5.824 0.000 0.242 55 G HA3 -0.283 0.183 3.960 -5.824 0.000 0.242 55 G C 0.246 175.111 174.900 -0.059 0.000 0.989 55 G CA 0.069 45.142 45.100 -0.045 0.000 0.682 55 G HN 0.297 nan 8.290 nan 0.000 0.522 56 I N 1.773 122.302 120.570 -0.067 0.000 2.330 56 I HA 0.298 0.974 4.170 -5.824 0.000 0.289 56 I C 0.438 176.511 176.117 -0.072 0.000 1.001 56 I CA -0.584 60.664 61.300 -0.088 0.000 1.193 56 I CB 1.651 39.578 38.000 -0.121 0.000 1.345 56 I HN -0.027 nan 8.210 nan 0.000 0.461 57 T N 6.098 120.605 114.554 -0.079 0.000 2.794 57 T HA 0.317 1.173 4.350 -5.824 0.000 0.296 57 T C 0.017 174.654 174.700 -0.105 0.000 0.949 57 T CA -0.259 61.799 62.100 -0.071 0.000 1.101 57 T CB 0.982 69.802 68.868 -0.079 0.000 0.905 57 T HN 0.194 nan 8.240 nan 0.000 0.516 58 V N 5.153 125.002 119.914 -0.109 0.000 2.459 58 V HA 0.487 1.113 4.120 -5.824 0.000 0.295 58 V C -0.304 175.615 176.094 -0.292 0.000 1.029 58 V CA -0.958 61.187 62.300 -0.259 0.000 0.874 58 V CB 1.510 33.111 31.823 -0.370 0.000 0.985 58 V HN 0.652 nan 8.190 nan 0.000 0.438 59 L N 5.745 126.795 121.223 -0.290 0.000 2.296 59 L HA 0.727 1.573 4.340 -5.824 0.000 0.286 59 L C -1.126 175.605 176.870 -0.232 0.000 1.023 59 L CA 0.237 55.014 54.840 -0.104 0.000 0.812 59 L CB 0.901 43.035 42.059 0.125 0.000 1.223 59 L HN 0.428 nan 8.230 nan 0.000 0.421 60 F N 5.337 125.383 119.950 0.160 0.000 2.507 60 F HA 0.719 1.748 4.527 -5.830 0.000 0.327 60 F C -0.548 175.358 175.800 0.177 0.000 1.068 60 F CA -0.307 57.790 58.000 0.161 0.000 0.965 60 F CB 1.713 40.796 39.000 0.139 0.000 1.192 60 F HN 0.543 nan 8.300 nan 0.000 0.476 61 Y N -1.221 119.219 120.300 0.233 0.000 2.565 61 Y HA 0.512 1.568 4.550 -5.824 0.000 0.330 61 Y C -2.032 174.062 175.900 0.324 0.000 1.150 61 Y CA -1.749 56.441 58.100 0.151 0.000 1.055 61 Y CB 0.812 39.338 38.460 0.110 0.000 1.337 61 Y HN 0.406 nan 8.280 nan 0.000 0.457 62 D N 3.504 124.090 120.400 0.309 0.000 2.280 62 D HA 0.238 1.384 4.640 -5.824 0.000 0.243 62 D C -0.423 176.043 176.300 0.276 0.000 1.129 62 D CA -0.051 54.098 54.000 0.248 0.000 0.848 62 D CB 1.559 42.477 40.800 0.197 0.000 1.107 62 D HN 0.676 nan 8.370 nan 0.000 0.471 63 Q N 0.857 120.792 119.800 0.224 0.000 2.584 63 Q HA 0.200 1.046 4.340 -5.824 0.000 0.218 63 Q C 0.235 176.290 176.000 0.091 0.000 1.079 63 Q CA -0.563 55.304 55.803 0.106 0.000 1.008 63 Q CB 0.346 28.959 28.738 -0.208 0.000 1.267 63 Q HN 0.490 nan 8.270 nan 0.000 0.586 64 F N -0.797 119.272 119.950 0.198 0.000 2.629 64 F HA 0.219 1.253 4.527 -5.822 0.000 0.369 64 F C 1.319 177.126 175.800 0.012 0.000 1.125 64 F CA 0.104 58.203 58.000 0.165 0.000 1.330 64 F CB -0.344 38.828 39.000 0.288 0.000 1.071 64 F HN 0.710 nan 8.300 nan 0.000 0.595 65 G N 1.599 110.487 108.800 0.147 0.000 2.180 65 G HA2 -0.314 0.151 3.960 -5.824 0.000 0.263 65 G HA3 -0.314 0.151 3.960 -5.824 0.000 0.263 65 G C -0.124 174.726 174.900 -0.083 0.000 0.989 65 G CA 0.161 45.270 45.100 0.015 0.000 0.692 65 G HN 1.001 nan 8.290 nan 0.000 0.526 66 C N -0.547 118.695 119.300 -0.096 0.000 2.435 66 C HA 0.869 1.835 4.460 -5.824 0.000 0.333 66 C C 1.866 176.703 174.990 -0.255 0.000 1.202 66 C CA 0.198 59.121 59.018 -0.158 0.000 1.830 66 C CB 0.872 28.543 27.740 -0.114 0.000 2.326 66 C HN 1.830 nan 8.230 nan 0.000 0.507 67 G N 2.841 111.294 108.800 -0.578 0.000 2.690 67 G HA2 -0.329 0.136 3.960 -5.824 0.000 0.334 67 G HA3 -0.329 0.136 3.960 -5.824 0.000 0.334 67 G C 0.795 175.316 174.900 -0.632 0.000 1.250 67 G CA 1.164 45.526 45.100 -1.230 0.000 0.994 67 G HN 0.805 nan 8.290 nan 0.000 0.549 68 R N 0.815 121.083 120.500 -0.386 0.000 2.317 68 R HA 0.410 1.256 4.340 -5.824 0.000 0.208 68 R C 0.953 177.355 176.300 0.170 0.000 0.914 68 R CA 0.551 56.582 56.100 -0.116 0.000 1.060 68 R CB 0.322 30.411 30.300 -0.352 0.000 1.015 68 R HN 0.282 nan 8.270 nan 0.000 0.498 69 S N 0.991 116.795 115.700 0.174 0.000 2.610 69 S HA 0.119 1.095 4.470 -5.824 0.000 0.273 69 S C 0.074 174.796 174.600 0.204 0.000 1.274 69 S CA -0.625 57.755 58.200 0.300 0.000 1.023 69 S CB 1.370 64.757 63.200 0.312 0.000 0.962 69 S HN 0.129 nan 8.310 nan 0.000 0.523 70 E N 1.298 121.623 120.200 0.210 0.000 2.404 70 E HA 0.055 0.910 4.350 -5.824 0.000 0.261 70 E C -0.060 176.671 176.600 0.217 0.000 1.074 70 E CA -0.012 56.492 56.400 0.173 0.000 0.917 70 E CB 0.520 30.320 29.700 0.165 0.000 0.965 70 E HN 0.526 nan 8.360 nan 0.000 0.433 71 E N 3.656 123.981 120.200 0.208 0.000 2.134 71 E HA 0.212 1.068 4.350 -5.824 0.000 0.278 71 E C -2.138 174.632 176.600 0.282 0.000 0.959 71 E CA -2.080 54.490 56.400 0.283 0.000 0.783 71 E CB 0.866 30.742 29.700 0.293 0.000 1.095 71 E HN 0.253 nan 8.360 nan 0.000 0.399 72 P HA 0.121 nan 4.420 nan 0.000 0.289 72 P C -0.586 176.809 177.300 0.157 0.000 1.299 72 P CA -0.423 62.771 63.100 0.157 0.000 0.766 72 P CB 0.563 32.245 31.700 -0.030 0.000 1.226 73 D N -1.005 119.394 120.400 -0.002 0.000 2.449 73 D HA -0.061 1.085 4.640 -5.824 0.000 0.236 73 D C 1.510 177.715 176.300 -0.158 0.000 1.149 73 D CA 0.351 54.309 54.000 -0.070 0.000 0.878 73 D CB 0.512 41.254 40.800 -0.096 0.000 1.198 73 D HN 0.208 nan 8.370 nan 0.000 0.446 74 Q N 0.933 120.518 119.800 -0.358 0.000 2.234 74 Q HA -0.191 0.655 4.340 -5.824 0.000 0.206 74 Q C 1.959 177.708 176.000 -0.418 0.000 0.980 74 Q CA 1.408 56.748 55.803 -0.773 0.000 0.869 74 Q CB -0.107 28.273 28.738 -0.597 0.000 0.912 74 Q HN 0.647 nan 8.270 nan 0.000 0.436 75 S N 0.408 115.977 115.700 -0.220 0.000 2.469 75 S HA -0.093 0.883 4.470 -5.824 0.000 0.238 75 S C 1.447 175.985 174.600 -0.104 0.000 0.998 75 S CA 0.777 58.901 58.200 -0.126 0.000 0.957 75 S CB 0.000 63.140 63.200 -0.100 0.000 0.764 75 S HN 0.245 nan 8.310 nan 0.000 0.514 76 K N 0.351 120.656 120.400 -0.157 0.000 2.417 76 K HA 0.241 1.067 4.320 -5.824 0.000 0.196 76 K C -0.521 175.973 176.600 -0.177 0.000 1.023 76 K CA -0.190 55.886 56.287 -0.351 0.000 1.122 76 K CB -0.064 31.900 32.500 -0.892 0.000 0.850 76 K HN 0.488 nan 8.250 nan 0.000 0.521 77 F N 2.776 122.638 119.950 -0.147 0.000 2.678 77 F HA -0.010 1.024 4.527 -5.822 0.000 0.358 77 F C 0.814 176.722 175.800 0.181 0.000 1.256 77 F CA -0.289 57.804 58.000 0.155 0.000 1.278 77 F CB -0.038 39.078 39.000 0.193 0.000 1.681 77 F HN -0.042 nan 8.300 nan 0.000 0.661 78 T N -2.443 112.315 114.554 0.339 0.000 2.883 78 T HA 0.421 1.277 4.350 -5.824 0.000 0.301 78 T C 0.803 175.709 174.700 0.343 0.000 1.158 78 T CA -0.780 61.492 62.100 0.286 0.000 1.007 78 T CB 1.499 70.486 68.868 0.199 0.000 1.186 78 T HN 0.209 nan 8.240 nan 0.000 0.499 79 I N 0.618 121.321 120.570 0.222 0.000 2.315 79 I HA -0.097 0.579 4.170 -5.824 0.000 0.248 79 I C 1.913 178.147 176.117 0.194 0.000 1.117 79 I CA 1.171 62.564 61.300 0.154 0.000 1.404 79 I CB -0.272 37.603 38.000 -0.209 0.000 1.071 79 I HN 0.677 nan 8.210 nan 0.000 0.419 80 D N 0.264 120.787 120.400 0.205 0.000 2.123 80 D HA -0.250 0.896 4.640 -5.824 0.000 0.196 80 D C 1.921 178.340 176.300 0.198 0.000 0.992 80 D CA 1.437 55.555 54.000 0.197 0.000 0.833 80 D CB -0.363 40.547 40.800 0.182 0.000 0.954 80 D HN 0.366 nan 8.370 nan 0.000 0.455 81 Y N 1.294 121.637 120.300 0.072 0.000 2.200 81 Y HA -0.065 0.991 4.550 -5.823 0.000 0.290 81 Y C 2.336 178.286 175.900 0.083 0.000 1.137 81 Y CA 1.914 60.010 58.100 -0.007 0.000 1.163 81 Y CB -0.562 37.770 38.460 -0.213 0.000 0.988 81 Y HN -0.039 nan 8.280 nan 0.000 0.518 82 G N -0.436 108.499 108.800 0.225 0.000 2.450 82 G HA2 -0.242 0.224 3.960 -5.824 0.000 0.220 82 G HA3 -0.242 0.224 3.960 -5.824 0.000 0.220 82 G C 1.686 176.687 174.900 0.169 0.000 1.130 82 G CA 1.407 46.704 45.100 0.329 0.000 0.760 82 G HN 0.380 nan 8.290 nan 0.000 0.557 83 V N 0.777 120.798 119.914 0.179 0.000 2.307 83 V HA -0.109 0.517 4.120 -5.824 0.000 0.245 83 V C 2.756 178.989 176.094 0.232 0.000 1.045 83 V CA 1.918 64.382 62.300 0.274 0.000 1.024 83 V CB -0.301 31.680 31.823 0.263 0.000 0.651 83 V HN 0.302 nan 8.190 nan 0.000 0.449 84 E N -0.048 120.207 120.200 0.093 0.000 2.204 84 E HA -0.236 0.620 4.350 -5.824 0.000 0.195 84 E C 2.104 178.624 176.600 -0.133 0.000 0.990 84 E CA 1.174 57.582 56.400 0.013 0.000 0.821 84 E CB -0.157 29.537 29.700 -0.010 0.000 0.750 84 E HN 0.782 nan 8.360 nan 0.000 0.477 85 E N 0.777 120.830 120.200 -0.245 0.000 2.072 85 E HA -0.103 0.753 4.350 -5.824 0.000 0.190 85 E C 2.020 178.525 176.600 -0.158 0.000 0.982 85 E CA 0.909 57.158 56.400 -0.252 0.000 0.803 85 E CB 0.006 29.556 29.700 -0.250 0.000 0.755 85 E HN 0.151 nan 8.360 nan 0.000 0.453 86 A N 1.128 123.914 122.820 -0.058 0.000 1.902 86 A HA -0.242 0.584 4.320 -5.824 0.000 0.217 86 A C 2.078 179.574 177.584 -0.147 0.000 1.181 86 A CA 1.903 53.858 52.037 -0.136 0.000 0.623 86 A CB -0.644 18.340 19.000 -0.027 0.000 0.818 86 A HN 0.359 nan 8.150 nan 0.000 0.443 87 E N 0.436 120.645 120.200 0.016 0.000 2.072 87 E HA -0.042 0.814 4.350 -5.824 0.000 0.191 87 E C 1.972 178.415 176.600 -0.262 0.000 0.985 87 E CA 1.710 58.034 56.400 -0.127 0.000 0.801 87 E CB -0.576 28.841 29.700 -0.471 0.000 0.750 87 E HN 0.434 nan 8.360 nan 0.000 0.452 88 A N 0.443 123.125 122.820 -0.231 0.000 1.933 88 A HA -0.119 0.707 4.320 -5.824 0.000 0.218 88 A C 2.206 179.625 177.584 -0.276 0.000 1.175 88 A CA 1.542 53.442 52.037 -0.228 0.000 0.628 88 A CB -0.741 18.151 19.000 -0.179 0.000 0.814 88 A HN 0.391 nan 8.150 nan 0.000 0.444 89 L N -0.311 120.717 121.223 -0.325 0.000 2.072 89 L HA -0.041 0.805 4.340 -5.824 0.000 0.205 89 L C 2.426 178.993 176.870 -0.504 0.000 1.079 89 L CA 2.140 56.718 54.840 -0.438 0.000 0.752 89 L CB -0.580 41.141 42.059 -0.562 0.000 0.906 89 L HN 0.457 nan 8.230 nan 0.000 0.436 90 R N -1.090 119.168 120.500 -0.405 0.000 2.073 90 R HA -0.178 0.668 4.340 -5.824 0.000 0.234 90 R C 2.455 178.566 176.300 -0.315 0.000 1.134 90 R CA 1.727 57.638 56.100 -0.315 0.000 0.952 90 R CB -0.541 29.664 30.300 -0.157 0.000 0.850 90 R HN 0.500 nan 8.270 nan 0.000 0.433 91 S N 0.414 115.934 115.700 -0.300 0.000 2.382 91 S HA -0.133 0.842 4.470 -5.824 0.000 0.228 91 S C 1.966 176.414 174.600 -0.253 0.000 1.027 91 S CA 1.285 59.330 58.200 -0.258 0.000 0.991 91 S CB -0.188 62.855 63.200 -0.263 0.000 0.823 91 S HN 0.279 nan 8.310 nan 0.000 0.469 92 K N 0.578 120.793 120.400 -0.307 0.000 2.155 92 K HA 0.076 0.902 4.320 -5.824 0.000 0.203 92 K C 1.924 178.299 176.600 -0.374 0.000 1.052 92 K CA 0.982 57.092 56.287 -0.295 0.000 0.948 92 K CB -0.244 32.083 32.500 -0.288 0.000 0.728 92 K HN 0.474 nan 8.250 nan 0.000 0.448 93 L N -0.911 119.955 121.223 -0.595 0.000 2.316 93 L HA 0.061 0.907 4.340 -5.824 0.000 0.207 93 L C 1.107 177.579 176.870 -0.663 0.000 1.070 93 L CA 0.362 54.709 54.840 -0.822 0.000 0.820 93 L CB 0.041 41.242 42.059 -1.430 0.000 0.992 93 L HN -0.026 nan 8.230 nan 0.000 0.466 94 F N -0.729 119.117 119.950 -0.173 0.000 2.706 94 F HA 0.459 1.492 4.527 -5.823 0.000 0.313 94 F C 1.634 177.367 175.800 -0.112 0.000 1.096 94 F CA -0.102 57.820 58.000 -0.129 0.000 1.219 94 F CB -0.492 38.432 39.000 -0.126 0.000 1.051 94 F HN 0.065 nan 8.300 nan 0.000 0.568 95 G N 1.763 110.552 108.800 -0.018 0.000 2.620 95 G HA2 -0.390 0.076 3.960 -5.824 0.000 0.315 95 G HA3 -0.390 0.076 3.960 -5.824 0.000 0.315 95 G C 1.158 176.039 174.900 -0.031 0.000 1.179 95 G CA 0.762 45.839 45.100 -0.039 0.000 0.971 95 G HN 0.307 nan 8.290 nan 0.000 0.544 96 N N 2.145 120.847 118.700 0.002 0.000 2.280 96 N HA 0.083 1.328 4.740 -5.824 0.000 0.192 96 N C 0.802 176.338 175.510 0.043 0.000 1.109 96 N CA 0.617 53.681 53.050 0.024 0.000 0.855 96 N CB 0.557 39.062 38.487 0.029 0.000 0.974 96 N HN 0.760 nan 8.380 nan 0.000 0.482 97 E N 1.869 122.091 120.200 0.037 0.000 2.376 97 E HA 0.008 0.864 4.350 -5.824 0.000 0.266 97 E C -0.474 176.127 176.600 0.002 0.000 1.009 97 E CA 0.095 56.500 56.400 0.008 0.000 0.902 97 E CB 0.669 30.358 29.700 -0.017 0.000 0.972 97 E HN -0.026 nan 8.360 nan 0.000 0.439 98 K N 2.789 123.174 120.400 -0.025 0.000 2.218 98 K HA 0.268 1.094 4.320 -5.824 0.000 0.276 98 K C -0.283 176.239 176.600 -0.132 0.000 1.022 98 K CA -0.553 55.709 56.287 -0.042 0.000 0.946 98 K CB 1.395 33.854 32.500 -0.069 0.000 1.000 98 K HN 0.431 nan 8.250 nan 0.000 0.468 99 V N -0.669 119.163 119.914 -0.136 0.000 3.158 99 V HA 0.581 1.206 4.120 -5.824 0.000 0.311 99 V C -0.897 175.066 176.094 -0.217 0.000 1.181 99 V CA -1.196 61.000 62.300 -0.174 0.000 1.054 99 V CB 1.078 32.809 31.823 -0.153 0.000 1.085 99 V HN 0.502 nan 8.190 nan 0.000 0.446 100 F N 1.217 121.131 119.950 -0.060 0.000 2.379 100 F HA 0.761 1.797 4.527 -5.818 0.000 0.332 100 F C -0.109 175.675 175.800 -0.027 0.000 1.096 100 F CA -0.402 57.591 58.000 -0.013 0.000 1.105 100 F CB 1.705 40.702 39.000 -0.006 0.000 1.189 100 F HN 0.468 nan 8.300 nan 0.000 0.515 101 L N 5.382 126.708 121.223 0.172 0.000 2.356 101 L HA 0.552 1.397 4.340 -5.824 0.000 0.277 101 L C -0.970 175.949 176.870 0.081 0.000 0.996 101 L CA -0.572 54.304 54.840 0.060 0.000 0.822 101 L CB 1.339 43.384 42.059 -0.022 0.000 1.256 101 L HN 0.587 nan 8.230 nan 0.000 0.413 102 M N 4.247 123.872 119.600 0.041 0.000 2.383 102 M HA 0.789 1.775 4.480 -5.824 0.000 0.325 102 M C -0.841 175.470 176.300 0.019 0.000 1.092 102 M CA -0.378 54.944 55.300 0.036 0.000 0.961 102 M CB 1.529 34.145 32.600 0.026 0.000 1.672 102 M HN 0.715 nan 8.290 nan 0.000 0.438 103 G N 1.660 110.474 108.800 0.024 0.000 2.638 103 G HA2 0.536 1.002 3.960 -5.824 0.000 0.302 103 G HA3 0.536 1.002 3.960 -5.824 0.000 0.302 103 G C -1.884 173.035 174.900 0.032 0.000 1.365 103 G CA -0.439 44.669 45.100 0.012 0.000 0.987 103 G HN 0.714 nan 8.290 nan 0.000 0.495 104 S N 1.066 116.793 115.700 0.045 0.000 2.456 104 S HA 0.634 1.610 4.470 -5.824 0.000 0.316 104 S C 1.106 175.794 174.600 0.146 0.000 1.089 104 S CA 0.908 59.149 58.200 0.068 0.000 1.101 104 S CB 0.479 63.727 63.200 0.081 0.000 0.995 104 S HN 2.438 nan 8.310 nan 0.000 0.468 105 S N 4.762 120.552 115.700 0.149 0.000 4.138 105 S HA -0.409 0.567 4.470 -5.824 0.000 0.574 105 S C 0.906 175.637 174.600 0.218 0.000 1.895 105 S CA 1.528 59.901 58.200 0.289 0.000 4.239 105 S CB -1.993 61.503 63.200 0.494 0.000 0.264 105 S HN 1.676 nan 8.310 nan 0.000 0.489 106 Y N 3.551 123.933 120.300 0.136 0.000 2.256 106 Y HA 0.123 1.179 4.550 -5.825 0.000 0.288 106 Y C 2.614 178.514 175.900 0.001 0.000 1.155 106 Y CA 2.203 60.327 58.100 0.041 0.000 1.203 106 Y CB -1.118 37.352 38.460 0.016 0.000 0.980 106 Y HN 0.745 nan 8.280 nan 0.000 0.530 107 G N -0.334 108.461 108.800 -0.009 0.000 2.432 107 G HA2 -0.215 0.251 3.960 -5.824 0.000 0.219 107 G HA3 -0.215 0.251 3.960 -5.824 0.000 0.219 107 G C 1.814 176.636 174.900 -0.130 0.000 1.135 107 G CA 0.668 45.690 45.100 -0.130 0.000 0.767 107 G HN 0.611 nan 8.290 nan 0.000 0.550 108 G N 0.915 109.691 108.800 -0.039 0.000 2.403 108 G HA2 0.117 0.582 3.960 -5.824 0.000 0.216 108 G HA3 0.117 0.582 3.960 -5.824 0.000 0.216 108 G C 1.999 176.900 174.900 0.000 0.000 1.154 108 G CA 1.354 46.460 45.100 0.011 0.000 0.784 108 G HN 0.575 nan 8.290 nan 0.000 0.538 109 A N 0.498 123.274 122.820 -0.074 0.000 1.898 109 A HA 0.085 0.911 4.320 -5.824 0.000 0.216 109 A C 2.324 179.804 177.584 -0.174 0.000 1.181 109 A CA 1.568 53.576 52.037 -0.048 0.000 0.620 109 A CB -0.443 18.404 19.000 -0.254 0.000 0.819 109 A HN 0.403 nan 8.150 nan 0.000 0.442 110 L N -0.237 120.718 121.223 -0.446 0.000 2.083 110 L HA -0.057 0.789 4.340 -5.824 0.000 0.209 110 L C 2.646 179.503 176.870 -0.022 0.000 1.083 110 L CA 2.069 56.719 54.840 -0.317 0.000 0.752 110 L CB -0.690 41.102 42.059 -0.445 0.000 0.899 110 L HN 0.344 nan 8.230 nan 0.000 0.433 111 A N -0.711 122.101 122.820 -0.012 0.000 1.902 111 A HA -0.146 0.680 4.320 -5.824 0.000 0.217 111 A C 2.247 179.937 177.584 0.176 0.000 1.181 111 A CA 1.857 53.944 52.037 0.082 0.000 0.623 111 A CB -0.799 18.228 19.000 0.045 0.000 0.818 111 A HN 0.485 nan 8.150 nan 0.000 0.443 112 L N -0.836 120.481 121.223 0.158 0.000 2.056 112 L HA -0.169 0.676 4.340 -5.824 0.000 0.207 112 L C 3.088 180.087 176.870 0.215 0.000 1.078 112 L CA 1.037 55.989 54.840 0.186 0.000 0.749 112 L CB -0.502 41.680 42.059 0.204 0.000 0.901 112 L HN 0.427 nan 8.230 nan 0.000 0.433 113 A N -0.823 122.156 122.820 0.265 0.000 1.933 113 A HA -0.280 0.546 4.320 -5.824 0.000 0.218 113 A C 2.185 179.890 177.584 0.201 0.000 1.175 113 A CA 1.491 53.690 52.037 0.269 0.000 0.628 113 A CB -0.845 18.347 19.000 0.319 0.000 0.814 113 A HN 0.480 nan 8.150 nan 0.000 0.444 114 Y N 0.536 120.912 120.300 0.126 0.000 2.114 114 Y HA -0.092 0.964 4.550 -5.823 0.000 0.284 114 Y C 2.669 178.659 175.900 0.151 0.000 1.143 114 Y CA 1.528 59.729 58.100 0.168 0.000 1.135 114 Y CB -0.465 38.091 38.460 0.160 0.000 0.980 114 Y HN 0.309 nan 8.280 nan 0.000 0.499 115 A N -0.414 122.592 122.820 0.311 0.000 1.908 115 A HA -0.202 0.624 4.320 -5.824 0.000 0.218 115 A C 2.288 179.891 177.584 0.033 0.000 1.181 115 A CA 2.088 54.240 52.037 0.192 0.000 0.627 115 A CB -1.420 17.693 19.000 0.187 0.000 0.818 115 A HN 0.372 nan 8.150 nan 0.000 0.445 116 V N -0.208 119.718 119.914 0.020 0.000 2.469 116 V HA -0.251 0.375 4.120 -5.824 0.000 0.251 116 V C 2.452 178.465 176.094 -0.135 0.000 1.064 116 V CA 2.492 64.770 62.300 -0.036 0.000 1.066 116 V CB -0.510 31.308 31.823 -0.008 0.000 0.667 116 V HN 0.716 nan 8.190 nan 0.000 0.461 117 K N -1.867 118.380 120.400 -0.256 0.000 2.365 117 K HA 0.057 0.883 4.320 -5.824 0.000 0.195 117 K C 0.755 176.950 176.600 -0.676 0.000 1.079 117 K CA 0.288 56.267 56.287 -0.513 0.000 0.979 117 K CB 0.513 32.581 32.500 -0.720 0.000 0.929 117 K HN 0.468 nan 8.250 nan 0.000 0.523 118 Y N 1.393 121.498 120.300 -0.324 0.000 2.715 118 Y HA 0.143 1.198 4.550 -5.825 0.000 0.255 118 Y C 1.037 176.848 175.900 -0.149 0.000 1.139 118 Y CA -0.661 57.246 58.100 -0.322 0.000 1.151 118 Y CB 0.505 38.569 38.460 -0.660 0.000 1.201 118 Y HN 0.119 nan 8.280 nan 0.000 0.556 119 Q N -0.625 119.185 119.800 0.017 0.000 2.364 119 Q HA -0.220 0.626 4.340 -5.824 0.000 0.209 119 Q C 1.007 177.015 176.000 0.014 0.000 0.977 119 Q CA 1.969 57.810 55.803 0.064 0.000 0.885 119 Q CB -0.179 28.576 28.738 0.028 0.000 0.941 119 Q HN 0.358 nan 8.270 nan 0.000 0.464 120 D N 0.434 120.790 120.400 -0.073 0.000 2.310 120 D HA -0.167 0.978 4.640 -5.824 0.000 0.212 120 D C 1.154 177.343 176.300 -0.186 0.000 0.965 120 D CA 0.844 54.747 54.000 -0.162 0.000 0.879 120 D CB 0.115 40.763 40.800 -0.253 0.000 0.921 120 D HN 0.379 nan 8.370 nan 0.000 0.510 121 H N -0.967 118.145 119.070 0.070 0.000 2.551 121 H HA 0.277 1.338 4.556 -5.824 0.000 0.271 121 H C 0.048 175.404 175.328 0.046 0.000 0.984 121 H CA 0.093 56.180 56.048 0.065 0.000 1.164 121 H CB 0.460 30.288 29.762 0.109 0.000 1.437 121 H HN 0.196 nan 8.280 nan 0.000 0.550 122 L N 0.091 121.385 121.223 0.118 0.000 2.333 122 L HA 0.332 1.178 4.340 -5.824 0.000 0.269 122 L C 1.085 177.857 176.870 -0.163 0.000 1.010 122 L CA -0.569 54.269 54.840 -0.003 0.000 0.818 122 L CB 2.336 44.447 42.059 0.087 0.000 1.306 122 L HN -0.194 nan 8.230 nan 0.000 0.430 123 K N 0.476 120.620 120.400 -0.427 0.000 2.348 123 K HA 0.331 1.156 4.320 -5.824 0.000 0.194 123 K C 0.423 176.697 176.600 -0.544 0.000 1.052 123 K CA 0.112 56.040 56.287 -0.598 0.000 1.004 123 K CB 1.094 32.977 32.500 -1.027 0.000 0.873 123 K HN 0.807 nan 8.250 nan 0.000 0.523 124 G N 0.792 109.338 108.800 -0.422 0.000 2.576 124 G HA2 0.498 0.964 3.960 -5.824 0.000 0.290 124 G HA3 0.498 0.964 3.960 -5.824 0.000 0.290 124 G C -2.435 172.640 174.900 0.292 0.000 1.442 124 G CA -0.654 44.528 45.100 0.135 0.000 0.792 124 G HN -0.029 nan 8.290 nan 0.000 0.491 125 L N -0.258 121.181 121.223 0.361 0.000 2.431 125 L HA 0.884 1.730 4.340 -5.824 0.000 0.266 125 L C -1.579 175.363 176.870 0.120 0.000 0.978 125 L CA -0.738 54.234 54.840 0.220 0.000 0.822 125 L CB 1.977 44.124 42.059 0.146 0.000 1.310 125 L HN 0.449 nan 8.230 nan 0.000 0.409 126 I N 5.183 125.792 120.570 0.066 0.000 2.447 126 I HA 0.553 1.229 4.170 -5.824 0.000 0.287 126 I C -0.927 175.187 176.117 -0.005 0.000 1.023 126 I CA -0.443 60.825 61.300 -0.054 0.000 1.083 126 I CB 2.138 40.102 38.000 -0.060 0.000 1.245 126 I HN 0.237 nan 8.210 nan 0.000 0.434 127 V N 4.726 124.633 119.914 -0.011 0.000 2.407 127 V HA 0.531 1.157 4.120 -5.824 0.000 0.291 127 V C -0.315 175.810 176.094 0.051 0.000 1.018 127 V CA -0.451 61.871 62.300 0.036 0.000 0.842 127 V CB 1.664 33.520 31.823 0.056 0.000 0.996 127 V HN 0.735 nan 8.190 nan 0.000 0.426 128 S N 3.102 118.841 115.700 0.065 0.000 2.566 128 S HA 0.612 1.587 4.470 -5.824 0.000 0.324 128 S C 0.874 175.492 174.600 0.029 0.000 1.081 128 S CA 0.092 58.336 58.200 0.072 0.000 1.105 128 S CB 1.304 64.570 63.200 0.111 0.000 0.981 128 S HN 1.505 nan 8.310 nan 0.000 0.464 129 G N 2.769 111.613 108.800 0.072 0.000 2.225 129 G HA2 -0.188 0.278 3.960 -5.824 0.000 0.267 129 G HA3 -0.188 0.278 3.960 -5.824 0.000 0.267 129 G C 0.431 175.457 174.900 0.210 0.000 1.024 129 G CA 0.032 45.218 45.100 0.143 0.000 0.784 129 G HN 1.013 nan 8.290 nan 0.000 0.507 130 G N -0.989 107.903 108.800 0.153 0.000 2.543 130 G HA2 0.940 1.406 3.960 -5.824 0.000 0.290 130 G HA3 0.940 1.406 3.960 -5.824 0.000 0.290 130 G C -0.144 174.862 174.900 0.176 0.000 1.310 130 G CA -0.316 44.879 45.100 0.157 0.000 1.025 130 G HN 1.584 nan 8.290 nan 0.000 0.502 131 L N -3.489 117.849 121.223 0.191 0.000 2.582 131 L HA 0.632 1.478 4.340 -5.824 0.000 0.257 131 L C 0.483 177.523 176.870 0.283 0.000 0.974 131 L CA -0.505 54.464 54.840 0.215 0.000 0.851 131 L CB 1.945 44.145 42.059 0.234 0.000 1.424 131 L HN 0.509 nan 8.230 nan 0.000 0.412 132 S N -1.001 114.826 115.700 0.211 0.000 2.512 132 S HA 0.273 1.249 4.470 -5.824 0.000 0.216 132 S C 0.580 175.192 174.600 0.019 0.000 1.006 132 S CA 0.366 58.647 58.200 0.136 0.000 0.915 132 S CB 0.205 63.424 63.200 0.032 0.000 0.824 132 S HN 0.802 nan 8.310 nan 0.000 0.497 133 S N 0.281 116.059 115.700 0.130 0.000 2.672 133 S HA 0.526 1.502 4.470 -5.824 0.000 0.291 133 S C 0.576 175.297 174.600 0.201 0.000 1.145 133 S CA -0.618 57.640 58.200 0.097 0.000 1.013 133 S CB 1.535 64.755 63.200 0.033 0.000 1.017 133 S HN 0.045 nan 8.310 nan 0.000 0.487 134 V N 6.728 126.807 119.914 0.275 0.000 2.307 134 V HA 0.012 0.638 4.120 -5.824 0.000 0.245 134 V C -1.017 175.175 176.094 0.163 0.000 1.045 134 V CA 1.426 63.877 62.300 0.252 0.000 1.024 134 V CB -1.301 30.700 31.823 0.296 0.000 0.651 134 V HN 0.629 nan 8.190 nan 0.000 0.449 135 P HA -0.178 nan 4.420 nan 0.000 0.215 135 P C 1.940 179.293 177.300 0.088 0.000 1.157 135 P CA 1.309 64.466 63.100 0.095 0.000 0.874 135 P CB -0.076 31.666 31.700 0.071 0.000 0.790 136 L N -0.802 120.472 121.223 0.085 0.000 2.017 136 L HA -0.147 0.698 4.340 -5.824 0.000 0.208 136 L C 2.024 178.951 176.870 0.095 0.000 1.073 136 L CA 2.262 57.150 54.840 0.079 0.000 0.745 136 L CB -1.711 40.392 42.059 0.072 0.000 0.894 136 L HN -0.049 nan 8.230 nan 0.000 0.432 137 T N -0.960 113.665 114.554 0.118 0.000 2.720 137 T HA -0.186 0.670 4.350 -5.824 0.000 0.268 137 T C 1.970 176.744 174.700 0.123 0.000 1.037 137 T CA 1.724 63.901 62.100 0.129 0.000 1.144 137 T CB -0.462 68.498 68.868 0.154 0.000 0.864 137 T HN 0.226 nan 8.240 nan 0.000 0.444 138 V N 2.156 122.141 119.914 0.118 0.000 2.295 138 V HA -0.175 0.451 4.120 -5.824 0.000 0.246 138 V C 2.652 178.806 176.094 0.100 0.000 1.049 138 V CA 1.607 63.974 62.300 0.112 0.000 1.024 138 V CB -0.598 31.287 31.823 0.103 0.000 0.648 138 V HN 0.434 nan 8.190 nan 0.000 0.447 139 K N 0.112 120.564 120.400 0.087 0.000 2.032 139 K HA -0.252 0.574 4.320 -5.824 0.000 0.209 139 K C 2.061 178.707 176.600 0.076 0.000 1.048 139 K CA 1.951 58.283 56.287 0.075 0.000 0.927 139 K CB -0.308 32.231 32.500 0.064 0.000 0.712 139 K HN 0.421 nan 8.250 nan 0.000 0.441 140 E N 0.605 120.854 120.200 0.081 0.000 2.077 140 E HA -0.130 0.726 4.350 -5.824 0.000 0.193 140 E C 2.169 178.821 176.600 0.088 0.000 0.989 140 E CA 1.168 57.615 56.400 0.078 0.000 0.800 140 E CB -0.217 29.531 29.700 0.080 0.000 0.746 140 E HN 0.445 nan 8.360 nan 0.000 0.452 141 M N 0.325 119.994 119.600 0.115 0.000 2.159 141 M HA -0.161 0.825 4.480 -5.824 0.000 0.263 141 M C 1.837 178.201 176.300 0.107 0.000 1.063 141 M CA 1.178 56.570 55.300 0.153 0.000 1.110 141 M CB -0.476 32.239 32.600 0.192 0.000 1.374 141 M HN 0.123 nan 8.290 nan 0.000 0.411 142 N N -0.120 118.631 118.700 0.085 0.000 2.166 142 N HA -0.180 1.065 4.740 -5.824 0.000 0.186 142 N C 1.805 177.351 175.510 0.061 0.000 1.019 142 N CA 0.810 53.897 53.050 0.062 0.000 0.856 142 N CB -0.156 38.371 38.487 0.067 0.000 0.993 142 N HN 0.313 nan 8.380 nan 0.000 0.426 143 R N 1.500 122.040 120.500 0.067 0.000 2.081 143 R HA -0.080 0.765 4.340 -5.824 0.000 0.235 143 R C 2.044 178.390 176.300 0.078 0.000 1.131 143 R CA 1.025 57.164 56.100 0.065 0.000 0.960 143 R CB -0.215 30.120 30.300 0.058 0.000 0.856 143 R HN 0.200 nan 8.270 nan 0.000 0.436 144 L N 0.562 121.834 121.223 0.081 0.000 2.083 144 L HA -0.185 0.661 4.340 -5.824 0.000 0.209 144 L C 2.379 179.365 176.870 0.194 0.000 1.083 144 L CA 0.695 55.590 54.840 0.091 0.000 0.752 144 L CB -0.407 41.613 42.059 -0.065 0.000 0.899 144 L HN 0.266 nan 8.230 nan 0.000 0.433 145 I N -0.001 120.656 120.570 0.144 0.000 2.286 145 I HA -0.257 0.418 4.170 -5.824 0.000 0.248 145 I C 1.952 178.120 176.117 0.086 0.000 1.115 145 I CA 1.497 62.837 61.300 0.067 0.000 1.392 145 I CB -1.009 36.933 38.000 -0.096 0.000 1.065 145 I HN 0.302 nan 8.210 nan 0.000 0.418 146 D N 0.694 121.140 120.400 0.078 0.000 2.348 146 D HA -0.123 1.023 4.640 -5.824 0.000 0.216 146 D C 1.764 178.117 176.300 0.088 0.000 0.970 146 D CA 0.665 54.707 54.000 0.070 0.000 0.889 146 D CB 0.043 40.877 40.800 0.058 0.000 0.912 146 D HN 0.517 nan 8.370 nan 0.000 0.524 147 E N -0.183 120.091 120.200 0.124 0.000 2.474 147 E HA 0.029 0.885 4.350 -5.824 0.000 0.194 147 E C 0.364 177.070 176.600 0.176 0.000 1.041 147 E CA -0.295 56.190 56.400 0.142 0.000 0.874 147 E CB 0.546 30.344 29.700 0.163 0.000 0.914 147 E HN 0.091 nan 8.360 nan 0.000 0.498 148 L N 1.553 122.896 121.223 0.199 0.000 2.472 148 L HA 0.149 0.995 4.340 -5.824 0.000 0.260 148 L C -2.063 174.866 176.870 0.099 0.000 1.209 148 L CA -1.624 53.353 54.840 0.228 0.000 0.817 148 L CB -0.273 41.950 42.059 0.273 0.000 1.106 148 L HN -0.189 nan 8.230 nan 0.000 0.479 149 P HA 0.041 nan 4.420 nan 0.000 0.269 149 P C -0.085 177.142 177.300 -0.121 0.000 1.209 149 P CA 0.173 63.198 63.100 -0.124 0.000 0.776 149 P CB 0.613 32.105 31.700 -0.347 0.000 0.876 150 A N 3.791 126.550 122.820 -0.103 0.000 1.896 150 A HA -0.330 0.496 4.320 -5.824 0.000 0.220 150 A C 2.113 179.638 177.584 -0.098 0.000 1.206 150 A CA 2.599 54.591 52.037 -0.074 0.000 0.647 150 A CB -1.284 17.675 19.000 -0.067 0.000 0.828 150 A HN 0.545 nan 8.150 nan 0.000 0.455 151 K N -0.710 119.567 120.400 -0.205 0.000 2.015 151 K HA -0.220 0.606 4.320 -5.824 0.000 0.216 151 K C 1.749 178.289 176.600 -0.100 0.000 1.052 151 K CA 2.525 58.673 56.287 -0.232 0.000 0.937 151 K CB -0.842 31.371 32.500 -0.479 0.000 0.719 151 K HN 0.674 nan 8.250 nan 0.000 0.446 152 Y N -0.382 119.869 120.300 -0.082 0.000 2.314 152 Y HA -0.066 0.990 4.550 -5.823 0.000 0.293 152 Y C 2.620 178.499 175.900 -0.035 0.000 1.129 152 Y CA 0.805 58.861 58.100 -0.072 0.000 1.201 152 Y CB -0.088 38.281 38.460 -0.151 0.000 0.999 152 Y HN 0.128 nan 8.280 nan 0.000 0.541 153 R N 0.808 121.373 120.500 0.109 0.000 2.075 153 R HA -0.158 0.688 4.340 -5.824 0.000 0.232 153 R C 1.252 177.593 176.300 0.068 0.000 1.126 153 R CA 1.949 58.090 56.100 0.068 0.000 0.963 153 R CB -0.130 30.198 30.300 0.045 0.000 0.858 153 R HN 0.306 nan 8.270 nan 0.000 0.435 154 D N 0.230 120.666 120.400 0.061 0.000 2.194 154 D HA -0.065 1.081 4.640 -5.824 0.000 0.204 154 D C 1.694 178.059 176.300 0.109 0.000 0.964 154 D CA 1.149 55.182 54.000 0.055 0.000 0.846 154 D CB -0.103 40.710 40.800 0.022 0.000 0.962 154 D HN 0.351 nan 8.370 nan 0.000 0.490 155 A N 1.381 124.314 122.820 0.189 0.000 1.898 155 A HA -0.129 0.696 4.320 -5.824 0.000 0.216 155 A C 2.174 180.033 177.584 0.458 0.000 1.181 155 A CA 0.780 53.036 52.037 0.366 0.000 0.620 155 A CB -0.410 18.808 19.000 0.364 0.000 0.819 155 A HN 0.081 nan 8.150 nan 0.000 0.442 156 I N 0.067 120.824 120.570 0.310 0.000 2.252 156 I HA -0.204 0.472 4.170 -5.824 0.000 0.245 156 I C 2.242 178.570 176.117 0.351 0.000 1.102 156 I CA 1.617 63.154 61.300 0.395 0.000 1.385 156 I CB -1.226 36.836 38.000 0.104 0.000 1.064 156 I HN 0.379 nan 8.210 nan 0.000 0.414 157 K N 0.688 121.198 120.400 0.183 0.000 2.007 157 K HA -0.180 0.646 4.320 -5.824 0.000 0.206 157 K C 2.150 178.778 176.600 0.047 0.000 1.047 157 K CA 1.161 57.511 56.287 0.106 0.000 0.937 157 K CB -0.141 32.393 32.500 0.057 0.000 0.718 157 K HN 0.158 nan 8.250 nan 0.000 0.438 158 K N 0.529 120.929 120.400 -0.001 0.000 1.978 158 K HA -0.185 0.641 4.320 -5.824 0.000 0.214 158 K C 2.090 178.546 176.600 -0.240 0.000 1.049 158 K CA 1.766 57.953 56.287 -0.167 0.000 0.939 158 K CB -0.195 32.123 32.500 -0.304 0.000 0.721 158 K HN 0.119 nan 8.250 nan 0.000 0.441 159 Y N -0.264 120.027 120.300 -0.015 0.000 2.314 159 Y HA 0.006 1.062 4.550 -5.824 0.000 0.293 159 Y C 2.367 178.017 175.900 -0.417 0.000 1.129 159 Y CA 0.911 58.902 58.100 -0.181 0.000 1.201 159 Y CB -0.361 38.013 38.460 -0.143 0.000 0.999 159 Y HN 0.296 nan 8.280 nan 0.000 0.541 160 G N -1.038 107.690 108.800 -0.119 0.000 2.432 160 G HA2 -0.212 0.254 3.960 -5.824 0.000 0.219 160 G HA3 -0.212 0.254 3.960 -5.824 0.000 0.219 160 G C 1.759 176.569 174.900 -0.149 0.000 1.135 160 G CA 1.222 46.211 45.100 -0.184 0.000 0.767 160 G HN 0.326 nan 8.290 nan 0.000 0.550 161 S N 0.525 116.176 115.700 -0.081 0.000 2.461 161 S HA -0.039 0.937 4.470 -5.824 0.000 0.228 161 S C 2.446 176.983 174.600 -0.104 0.000 1.005 161 S CA 1.161 59.325 58.200 -0.060 0.000 0.942 161 S CB 0.021 63.199 63.200 -0.037 0.000 0.776 161 S HN 0.579 nan 8.310 nan 0.000 0.514 162 S N 0.362 115.963 115.700 -0.164 0.000 2.556 162 S HA 0.392 1.368 4.470 -5.824 0.000 0.216 162 S C 1.333 175.808 174.600 -0.209 0.000 0.970 162 S CA 0.372 58.483 58.200 -0.149 0.000 0.912 162 S CB 0.041 63.161 63.200 -0.133 0.000 0.790 162 S HN 0.630 nan 8.310 nan 0.000 0.504 163 G N 1.126 109.692 108.800 -0.390 0.000 2.221 163 G HA2 -0.238 0.227 3.960 -5.824 0.000 0.265 163 G HA3 -0.238 0.227 3.960 -5.824 0.000 0.265 163 G C 0.090 174.605 174.900 -0.642 0.000 1.041 163 G CA 0.214 44.955 45.100 -0.598 0.000 0.807 163 G HN 0.612 nan 8.290 nan 0.000 0.502 164 S N 0.111 115.429 115.700 -0.637 0.000 3.208 164 S HA 0.410 1.386 4.470 -5.824 0.000 0.195 164 S C 1.096 175.372 174.600 -0.539 0.000 1.394 164 S CA -0.501 57.479 58.200 -0.366 0.000 1.127 164 S CB -0.135 63.040 63.200 -0.042 0.000 1.282 164 S HN 0.437 nan 8.310 nan 0.000 0.513 165 Y N 1.430 121.532 120.300 -0.330 0.000 2.574 165 Y HA -0.070 0.986 4.550 -5.823 0.000 0.294 165 Y C 2.471 178.359 175.900 -0.021 0.000 1.142 165 Y CA 0.395 58.286 58.100 -0.348 0.000 1.314 165 Y CB -0.074 38.301 38.460 -0.140 0.000 0.991 165 Y HN 0.473 nan 8.280 nan 0.000 0.555 166 E N 0.786 121.016 120.200 0.050 0.000 2.385 166 E HA -0.079 0.777 4.350 -5.824 0.000 0.194 166 E C -0.041 176.549 176.600 -0.017 0.000 1.013 166 E CA 0.084 56.510 56.400 0.044 0.000 0.866 166 E CB -0.697 29.017 29.700 0.024 0.000 0.832 166 E HN 0.375 nan 8.360 nan 0.000 0.500 167 N N 3.449 122.082 118.700 -0.111 0.000 2.353 167 N HA -0.056 1.190 4.740 -5.824 0.000 0.248 167 N C -1.376 174.040 175.510 -0.157 0.000 1.240 167 N CA -0.551 52.349 53.050 -0.250 0.000 0.862 167 N CB 0.998 39.055 38.487 -0.717 0.000 1.086 167 N HN -0.142 nan 8.380 nan 0.000 0.453 168 P HA -0.161 nan 4.420 nan 0.000 0.217 168 P C 0.197 177.457 177.300 -0.068 0.000 1.150 168 P CA 1.528 64.582 63.100 -0.078 0.000 0.832 168 P CB 0.195 31.859 31.700 -0.059 0.000 0.787 169 E N -1.181 118.944 120.200 -0.125 0.000 2.106 169 E HA -0.195 0.661 4.350 -5.824 0.000 0.192 169 E C 2.221 178.841 176.600 0.032 0.000 0.984 169 E CA 0.859 57.246 56.400 -0.022 0.000 0.806 169 E CB -0.617 29.094 29.700 0.018 0.000 0.750 169 E HN 0.265 nan 8.360 nan 0.000 0.458 170 Y N 2.012 122.201 120.300 -0.186 0.000 2.163 170 Y HA -0.207 0.850 4.550 -5.822 0.000 0.288 170 Y C 2.360 178.256 175.900 -0.006 0.000 1.136 170 Y CA 1.489 59.569 58.100 -0.034 0.000 1.147 170 Y CB 0.044 38.463 38.460 -0.068 0.000 0.987 170 Y HN -0.075 nan 8.280 nan 0.000 0.509 171 Q N 0.389 120.210 119.800 0.035 0.000 2.135 171 Q HA -0.277 0.569 4.340 -5.824 0.000 0.204 171 Q C 2.186 178.105 176.000 -0.135 0.000 0.981 171 Q CA 2.019 57.795 55.803 -0.045 0.000 0.856 171 Q CB -0.412 28.324 28.738 -0.003 0.000 0.902 171 Q HN 0.688 nan 8.270 nan 0.000 0.425 172 E N 0.154 120.288 120.200 -0.109 0.000 2.077 172 E HA -0.145 0.710 4.350 -5.824 0.000 0.193 172 E C 1.878 178.252 176.600 -0.376 0.000 0.989 172 E CA 0.945 57.254 56.400 -0.150 0.000 0.800 172 E CB 0.029 29.721 29.700 -0.014 0.000 0.746 172 E HN 0.316 nan 8.360 nan 0.000 0.452 173 A N 0.358 122.964 122.820 -0.356 0.000 1.930 173 A HA -0.113 0.713 4.320 -5.824 0.000 0.217 173 A C 2.362 179.762 177.584 -0.307 0.000 1.175 173 A CA 1.259 53.021 52.037 -0.458 0.000 0.627 173 A CB -0.509 18.401 19.000 -0.150 0.000 0.815 173 A HN 0.218 nan 8.150 nan 0.000 0.443 174 V N 0.854 120.580 119.914 -0.314 0.000 2.343 174 V HA -0.246 0.379 4.120 -5.824 0.000 0.247 174 V C 2.445 178.343 176.094 -0.326 0.000 1.051 174 V CA 2.049 64.190 62.300 -0.265 0.000 1.036 174 V CB -0.912 30.666 31.823 -0.408 0.000 0.654 174 V HN 0.599 nan 8.190 nan 0.000 0.451 175 N N -0.617 117.942 118.700 -0.235 0.000 2.069 175 N HA -0.225 1.020 4.740 -5.824 0.000 0.191 175 N C 1.892 177.477 175.510 0.125 0.000 1.031 175 N CA 1.956 54.972 53.050 -0.057 0.000 0.852 175 N CB -0.286 38.178 38.487 -0.038 0.000 1.018 175 N HN 0.623 nan 8.380 nan 0.000 0.423 176 Y N 0.413 120.624 120.300 -0.149 0.000 2.165 176 Y HA -0.227 0.832 4.550 -5.819 0.000 0.286 176 Y C 2.303 178.249 175.900 0.076 0.000 1.155 176 Y CA 1.553 59.586 58.100 -0.112 0.000 1.164 176 Y CB -0.659 37.516 38.460 -0.475 0.000 0.978 176 Y HN 0.020 nan 8.280 nan 0.000 0.513 177 F N -0.788 119.219 119.950 0.095 0.000 2.134 177 F HA -0.281 0.755 4.527 -5.818 0.000 0.299 177 F C 1.858 177.851 175.800 0.321 0.000 1.097 177 F CA 1.575 59.697 58.000 0.203 0.000 1.264 177 F CB -0.728 38.352 39.000 0.133 0.000 1.001 177 F HN 0.054 nan 8.300 nan 0.000 0.479 178 Y N 0.092 120.600 120.300 0.347 0.000 2.181 178 Y HA -0.221 0.837 4.550 -5.821 0.000 0.288 178 Y C 2.808 178.718 175.900 0.015 0.000 1.146 178 Y CA 1.466 59.692 58.100 0.210 0.000 1.164 178 Y CB -1.568 37.044 38.460 0.254 0.000 0.982 178 Y HN 0.233 nan 8.280 nan 0.000 0.515 179 H N -0.706 118.502 119.070 0.229 0.000 2.563 179 H HA -0.061 1.000 4.556 -5.824 0.000 0.272 179 H C 1.399 176.615 175.328 -0.186 0.000 1.005 179 H CA 0.968 57.066 56.048 0.083 0.000 1.171 179 H CB 0.385 30.133 29.762 -0.023 0.000 1.351 179 H HN 0.356 nan 8.280 nan 0.000 0.602 180 Q N -0.994 118.638 119.800 -0.280 0.000 2.423 180 Q HA 0.063 0.909 4.340 -5.824 0.000 0.231 180 Q C 0.934 176.482 176.000 -0.754 0.000 0.894 180 Q CA 0.793 56.218 55.803 -0.629 0.000 0.938 180 Q CB 0.640 28.846 28.738 -0.885 0.000 1.079 180 Q HN 0.575 nan 8.270 nan 0.000 0.552 181 H N -2.114 116.794 119.070 -0.269 0.000 3.360 181 H HA 0.221 1.281 4.556 -5.827 0.000 0.262 181 H C 0.740 176.009 175.328 -0.098 0.000 1.149 181 H CA -0.050 55.864 56.048 -0.223 0.000 1.181 181 H CB 1.062 30.508 29.762 -0.526 0.000 1.564 181 H HN 0.045 nan 8.280 nan 0.000 0.565 182 L N -0.311 120.909 121.223 -0.005 0.000 2.276 182 L HA 0.390 1.236 4.340 -5.824 0.000 0.194 182 L C -0.211 176.550 176.870 -0.182 0.000 1.099 182 L CA 1.287 56.073 54.840 -0.090 0.000 0.800 182 L CB 0.718 42.620 42.059 -0.262 0.000 0.994 182 L HN 0.159 nan 8.230 nan 0.000 0.475 183 L N 1.215 122.282 121.223 -0.260 0.000 2.573 183 L HA 0.382 1.228 4.340 -5.824 0.000 0.260 183 L C -0.648 176.169 176.870 -0.089 0.000 0.997 183 L CA -0.506 54.112 54.840 -0.370 0.000 0.890 183 L CB 1.031 42.434 42.059 -1.092 0.000 1.179 183 L HN 0.141 nan 8.230 nan 0.000 0.439 184 R N 1.720 122.188 120.500 -0.053 0.000 2.583 184 R HA 0.041 0.887 4.340 -5.824 0.000 0.274 184 R C 0.683 177.045 176.300 0.103 0.000 0.998 184 R CA 0.150 56.238 56.100 -0.019 0.000 1.081 184 R CB 0.261 30.498 30.300 -0.104 0.000 0.940 184 R HN 0.687 nan 8.270 nan 0.000 0.413 185 S N 1.844 117.624 115.700 0.133 0.000 4.080 185 S HA -0.170 0.806 4.470 -5.824 0.000 0.487 185 S C 0.214 174.892 174.600 0.131 0.000 0.925 185 S CA 0.386 58.676 58.200 0.151 0.000 1.594 185 S CB -0.282 62.914 63.200 -0.007 0.000 0.960 185 S HN 0.715 nan 8.310 nan 0.000 0.565 186 E N 0.795 121.136 120.200 0.234 0.000 2.109 186 E HA 0.464 1.320 4.350 -5.824 0.000 0.168 186 E C -1.878 174.858 176.600 0.226 0.000 1.133 186 E CA -0.665 55.839 56.400 0.173 0.000 0.857 186 E CB 0.866 30.648 29.700 0.137 0.000 2.101 186 E HN 0.352 nan 8.360 nan 0.000 0.480 187 D N 0.784 121.305 120.400 0.201 0.000 2.438 187 D HA 0.227 1.372 4.640 -5.824 0.000 0.257 187 D C -1.052 175.378 176.300 0.216 0.000 1.148 187 D CA -0.335 53.773 54.000 0.180 0.000 0.902 187 D CB -0.041 40.808 40.800 0.081 0.000 1.062 187 D HN 0.192 nan 8.370 nan 0.000 0.518 188 W N 4.371 125.617 121.300 -0.089 0.000 2.476 188 W HA 0.091 1.264 4.660 -5.811 0.000 0.338 188 W C -1.548 174.822 176.519 -0.249 0.000 1.328 188 W CA -1.201 56.032 57.345 -0.186 0.000 1.300 188 W CB -0.773 28.591 29.460 -0.161 0.000 1.252 188 W HN 0.218 nan 8.180 nan 0.000 0.568 189 P HA 0.157 nan 4.420 nan 0.000 0.276 189 P C -2.066 175.045 177.300 -0.315 0.000 1.244 189 P CA -1.378 61.511 63.100 -0.352 0.000 0.801 189 P CB 1.330 32.592 31.700 -0.730 0.000 1.006 190 P HA -0.195 nan 4.420 nan 0.000 0.216 190 P C 1.258 178.438 177.300 -0.200 0.000 1.150 190 P CA 1.625 64.626 63.100 -0.165 0.000 0.843 190 P CB 0.041 31.671 31.700 -0.116 0.000 0.787 191 E N -0.925 119.115 120.200 -0.267 0.000 2.118 191 E HA -0.130 0.726 4.350 -5.824 0.000 0.195 191 E C 1.969 178.440 176.600 -0.215 0.000 0.992 191 E CA 0.984 57.256 56.400 -0.214 0.000 0.804 191 E CB -1.145 28.477 29.700 -0.130 0.000 0.741 191 E HN 0.073 nan 8.360 nan 0.000 0.458 192 V N 0.502 120.185 119.914 -0.384 0.000 2.323 192 V HA -0.189 0.437 4.120 -5.824 0.000 0.244 192 V C 2.168 178.148 176.094 -0.190 0.000 1.041 192 V CA 1.314 63.414 62.300 -0.333 0.000 1.025 192 V CB -0.432 31.044 31.823 -0.579 0.000 0.656 192 V HN 0.241 nan 8.190 nan 0.000 0.451 193 L N 0.048 121.196 121.223 -0.125 0.000 2.046 193 L HA -0.212 0.634 4.340 -5.824 0.000 0.208 193 L C 2.587 179.388 176.870 -0.116 0.000 1.077 193 L CA 1.761 56.566 54.840 -0.059 0.000 0.747 193 L CB -0.675 41.356 42.059 -0.046 0.000 0.896 193 L HN 0.301 nan 8.230 nan 0.000 0.432 194 K N 0.267 120.583 120.400 -0.141 0.000 2.057 194 K HA -0.131 0.695 4.320 -5.824 0.000 0.207 194 K C 2.178 178.711 176.600 -0.112 0.000 1.049 194 K CA 1.789 57.968 56.287 -0.180 0.000 0.931 194 K CB -0.275 32.133 32.500 -0.154 0.000 0.714 194 K HN 0.044 nan 8.250 nan 0.000 0.440 195 S N 0.358 116.029 115.700 -0.047 0.000 2.368 195 S HA -0.014 0.962 4.470 -5.824 0.000 0.224 195 S C 1.736 176.276 174.600 -0.099 0.000 1.029 195 S CA 1.220 59.419 58.200 -0.002 0.000 0.988 195 S CB -0.259 62.945 63.200 0.008 0.000 0.838 195 S HN 0.260 nan 8.310 nan 0.000 0.462 196 L N 0.994 122.121 121.223 -0.160 0.000 2.046 196 L HA -0.117 0.728 4.340 -5.824 0.000 0.208 196 L C 2.638 179.413 176.870 -0.159 0.000 1.077 196 L CA 1.357 56.084 54.840 -0.190 0.000 0.747 196 L CB -0.439 41.552 42.059 -0.113 0.000 0.896 196 L HN 0.363 nan 8.230 nan 0.000 0.432 197 E N -0.553 119.565 120.200 -0.137 0.000 2.072 197 E HA -0.242 0.614 4.350 -5.824 0.000 0.191 197 E C 2.213 178.744 176.600 -0.114 0.000 0.985 197 E CA 1.141 57.453 56.400 -0.147 0.000 0.801 197 E CB -0.068 29.509 29.700 -0.205 0.000 0.750 197 E HN 0.329 nan 8.360 nan 0.000 0.452 198 Y N 0.311 120.532 120.300 -0.131 0.000 2.207 198 Y HA -0.196 0.859 4.550 -5.825 0.000 0.287 198 Y C 2.196 178.018 175.900 -0.131 0.000 1.156 198 Y CA 1.199 59.227 58.100 -0.120 0.000 1.182 198 Y CB -0.695 37.685 38.460 -0.133 0.000 0.979 198 Y HN 0.182 nan 8.280 nan 0.000 0.521 199 A N -0.436 122.361 122.820 -0.039 0.000 1.898 199 A HA -0.208 0.618 4.320 -5.824 0.000 0.216 199 A C 2.196 179.716 177.584 -0.107 0.000 1.181 199 A CA 1.681 53.612 52.037 -0.175 0.000 0.620 199 A CB -0.656 18.005 19.000 -0.565 0.000 0.819 199 A HN 0.491 nan 8.150 nan 0.000 0.442 200 E N -0.645 119.488 120.200 -0.113 0.000 2.274 200 E HA -0.128 0.728 4.350 -5.824 0.000 0.194 200 E C 2.135 178.741 176.600 0.010 0.000 0.996 200 E CA 0.598 56.975 56.400 -0.038 0.000 0.840 200 E CB 0.014 29.683 29.700 -0.051 0.000 0.772 200 E HN 0.588 nan 8.360 nan 0.000 0.491 201 R N -0.269 120.242 120.500 0.019 0.000 2.112 201 R HA 0.088 0.934 4.340 -5.824 0.000 0.216 201 R C 1.008 177.353 176.300 0.075 0.000 1.080 201 R CA 0.097 56.223 56.100 0.043 0.000 0.996 201 R CB 0.214 30.538 30.300 0.039 0.000 0.902 201 R HN -0.080 nan 8.270 nan 0.000 0.449 202 R N 0.756 121.312 120.500 0.092 0.000 2.697 202 R HA 0.130 0.976 4.340 -5.824 0.000 0.262 202 R C 0.809 177.178 176.300 0.115 0.000 1.255 202 R CA -0.089 56.070 56.100 0.099 0.000 1.136 202 R CB -0.003 30.340 30.300 0.072 0.000 1.169 202 R HN 0.156 nan 8.270 nan 0.000 0.594 203 N N -0.486 118.306 118.700 0.154 0.000 2.250 203 N HA 0.008 1.254 4.740 -5.824 0.000 0.190 203 N C 1.559 177.234 175.510 0.276 0.000 1.116 203 N CA 0.166 53.342 53.050 0.210 0.000 0.881 203 N CB 0.306 38.943 38.487 0.249 0.000 1.006 203 N HN 0.067 nan 8.380 nan 0.000 0.491 204 V N 1.047 121.054 119.914 0.156 0.000 2.295 204 V HA -0.256 0.370 4.120 -5.824 0.000 0.246 204 V C 2.083 178.199 176.094 0.037 0.000 1.049 204 V CA 1.505 63.799 62.300 -0.011 0.000 1.024 204 V CB -0.671 30.945 31.823 -0.345 0.000 0.648 204 V HN 0.206 nan 8.190 nan 0.000 0.447 205 Y N 1.082 121.334 120.300 -0.079 0.000 2.128 205 Y HA -0.275 0.780 4.550 -5.825 0.000 0.284 205 Y C 2.821 178.691 175.900 -0.051 0.000 1.154 205 Y CA 2.373 60.419 58.100 -0.091 0.000 1.149 205 Y CB -0.276 38.135 38.460 -0.082 0.000 0.976 205 Y HN 0.084 nan 8.280 nan 0.000 0.505 206 R N -0.259 120.278 120.500 0.063 0.000 2.092 206 R HA -0.139 0.707 4.340 -5.824 0.000 0.231 206 R C 1.832 178.112 176.300 -0.033 0.000 1.119 206 R CA 1.724 57.815 56.100 -0.015 0.000 0.970 206 R CB -0.215 30.116 30.300 0.052 0.000 0.864 206 R HN 0.340 nan 8.270 nan 0.000 0.440 207 I N 0.292 120.896 120.570 0.057 0.000 2.339 207 I HA -0.153 0.523 4.170 -5.824 0.000 0.245 207 I C 2.303 178.456 176.117 0.060 0.000 1.096 207 I CA 1.301 62.654 61.300 0.088 0.000 1.408 207 I CB -0.830 37.299 38.000 0.215 0.000 1.092 207 I HN 0.288 nan 8.210 nan 0.000 0.423 208 M N -0.242 119.389 119.600 0.052 0.000 2.216 208 M HA -0.122 0.864 4.480 -5.824 0.000 0.264 208 M C 2.061 178.273 176.300 -0.145 0.000 1.080 208 M CA 1.351 56.640 55.300 -0.019 0.000 1.153 208 M CB -0.298 32.260 32.600 -0.070 0.000 1.356 208 M HN 0.288 nan 8.290 nan 0.000 0.432 209 N N -0.187 118.327 118.700 -0.310 0.000 2.358 209 N HA 0.119 1.365 4.740 -5.824 0.000 0.209 209 N C 0.653 175.910 175.510 -0.421 0.000 1.033 209 N CA 1.542 54.326 53.050 -0.443 0.000 1.021 209 N CB 0.875 38.855 38.487 -0.845 0.000 1.244 209 N HN 0.331 nan 8.380 nan 0.000 0.523 210 G N -0.289 108.136 108.800 -0.625 0.000 2.368 210 G HA2 0.074 0.539 3.960 -5.824 0.000 0.269 210 G HA3 0.074 0.539 3.960 -5.824 0.000 0.269 210 G C -2.393 172.249 174.900 -0.431 0.000 1.291 210 G CA 0.014 44.865 45.100 -0.416 0.000 0.903 210 G HN 0.215 nan 8.290 nan 0.000 0.483 211 P HA 0.027 nan 4.420 nan 0.000 0.214 211 P C 0.475 177.720 177.300 -0.092 0.000 1.162 211 P CA 1.979 64.844 63.100 -0.391 0.000 0.874 211 P CB -0.071 30.992 31.700 -1.060 0.000 0.784 212 N N -2.747 115.852 118.700 -0.169 0.000 3.343 212 N HA 0.119 1.365 4.740 -5.824 0.000 0.330 212 N C 1.062 176.549 175.510 -0.039 0.000 1.560 212 N CA -0.713 52.311 53.050 -0.044 0.000 0.752 212 N CB -0.144 38.132 38.487 -0.352 0.000 1.863 212 N HN -0.329 nan 8.380 nan 0.000 0.636 213 Q N -0.538 119.288 119.800 0.044 0.000 2.046 213 Q HA 0.016 0.862 4.340 -5.824 0.000 0.200 213 Q C 1.036 177.050 176.000 0.024 0.000 0.975 213 Q CA 1.583 57.436 55.803 0.084 0.000 0.836 213 Q CB -0.517 28.320 28.738 0.166 0.000 0.896 213 Q HN 0.816 nan 8.270 nan 0.000 0.428 214 F N -0.678 119.295 119.950 0.039 0.000 2.664 214 F HA 0.367 1.399 4.527 -5.826 0.000 0.301 214 F C -0.101 175.678 175.800 -0.035 0.000 1.126 214 F CA -0.264 57.682 58.000 -0.090 0.000 1.373 214 F CB -0.013 38.701 39.000 -0.477 0.000 1.042 214 F HN -0.328 nan 8.300 nan 0.000 0.535 215 T N 2.994 117.459 114.554 -0.148 0.000 3.226 215 T HA 0.413 1.269 4.350 -5.824 0.000 0.378 215 T C -0.107 174.545 174.700 -0.080 0.000 1.380 215 T CA -0.229 61.845 62.100 -0.044 0.000 1.396 215 T CB 0.218 69.031 68.868 -0.090 0.000 1.044 215 T HN 0.169 nan 8.240 nan 0.000 0.586 216 I N 3.301 123.862 120.570 -0.016 0.000 2.224 216 I HA 0.177 0.853 4.170 -5.824 0.000 0.293 216 I C 1.306 177.418 176.117 -0.008 0.000 1.155 216 I CA -0.354 60.925 61.300 -0.034 0.000 1.297 216 I CB 0.017 38.030 38.000 0.021 0.000 1.487 216 I HN 0.507 nan 8.210 nan 0.000 0.564 217 T N -0.454 114.077 114.554 -0.038 0.000 3.134 217 T HA 0.261 1.117 4.350 -5.824 0.000 0.260 217 T C 0.983 175.673 174.700 -0.018 0.000 1.027 217 T CA -0.349 61.748 62.100 -0.005 0.000 0.913 217 T CB 0.382 69.255 68.868 0.008 0.000 1.046 217 T HN 0.481 nan 8.240 nan 0.000 0.553 218 G N 1.929 110.701 108.800 -0.048 0.000 2.486 218 G HA2 0.311 0.777 3.960 -5.824 0.000 0.272 218 G HA3 0.311 0.777 3.960 -5.824 0.000 0.272 218 G C 1.208 176.117 174.900 0.016 0.000 1.426 218 G CA 0.287 45.363 45.100 -0.040 0.000 1.058 218 G HN 0.368 nan 8.290 nan 0.000 0.531 219 T N -1.436 113.139 114.554 0.035 0.000 3.118 219 T HA -0.029 0.827 4.350 -5.824 0.000 0.260 219 T C 1.731 176.494 174.700 0.106 0.000 1.139 219 T CA 0.970 63.114 62.100 0.073 0.000 1.085 219 T CB -0.057 68.865 68.868 0.091 0.000 0.934 219 T HN 0.488 nan 8.240 nan 0.000 0.518 220 I N 0.080 120.708 120.570 0.097 0.000 3.904 220 I HA 0.313 0.989 4.170 -5.824 0.000 0.333 220 I C 1.697 177.935 176.117 0.202 0.000 1.361 220 I CA -0.318 61.077 61.300 0.158 0.000 1.116 220 I CB -0.675 37.383 38.000 0.097 0.000 1.028 220 I HN 0.243 nan 8.210 nan 0.000 0.398 221 K N 0.989 121.472 120.400 0.139 0.000 2.113 221 K HA -0.175 0.651 4.320 -5.824 0.000 0.208 221 K C 0.663 177.357 176.600 0.156 0.000 1.047 221 K CA 1.956 58.320 56.287 0.129 0.000 0.928 221 K CB -0.325 32.227 32.500 0.087 0.000 0.716 221 K HN 0.322 nan 8.250 nan 0.000 0.446 222 D N -0.442 120.060 120.400 0.170 0.000 2.349 222 D HA -0.007 1.139 4.640 -5.824 0.000 0.214 222 D C -0.261 176.152 176.300 0.189 0.000 1.063 222 D CA -0.183 53.906 54.000 0.148 0.000 0.847 222 D CB -0.034 40.831 40.800 0.107 0.000 0.933 222 D HN 0.234 nan 8.370 nan 0.000 0.513 223 W N 2.828 124.172 121.300 0.073 0.000 2.295 223 W HA 0.070 1.234 4.660 -5.827 0.000 0.335 223 W C -0.131 176.429 176.519 0.068 0.000 1.351 223 W CA 0.682 58.074 57.345 0.078 0.000 1.273 223 W CB 0.426 29.949 29.460 0.105 0.000 1.214 223 W HN -0.240 nan 8.180 nan 0.000 0.563 224 D N 6.621 126.625 120.400 -0.660 0.000 2.548 224 D HA 0.074 1.220 4.640 -5.824 0.000 0.214 224 D C -0.372 175.479 176.300 -0.748 0.000 1.345 224 D CA -0.464 53.167 54.000 -0.614 0.000 0.945 224 D CB 0.374 41.040 40.800 -0.223 0.000 1.499 224 D HN 0.522 nan 8.370 nan 0.000 0.579 225 I N 0.798 120.845 120.570 -0.872 0.000 3.707 225 I HA 0.266 0.942 4.170 -5.824 0.000 0.330 225 I C 0.852 176.807 176.117 -0.271 0.000 1.572 225 I CA -0.481 60.503 61.300 -0.527 0.000 1.104 225 I CB 0.632 38.334 38.000 -0.496 0.000 1.240 225 I HN 0.013 nan 8.210 nan 0.000 0.475 226 T N 1.684 116.108 114.554 -0.218 0.000 2.803 226 T HA -0.181 0.675 4.350 -5.824 0.000 0.269 226 T C 1.562 176.213 174.700 -0.082 0.000 1.052 226 T CA 2.258 64.294 62.100 -0.108 0.000 1.136 226 T CB -0.365 68.457 68.868 -0.075 0.000 0.864 226 T HN 0.704 nan 8.240 nan 0.000 0.467 227 D N 0.994 121.337 120.400 -0.096 0.000 2.347 227 D HA -0.063 1.083 4.640 -5.824 0.000 0.215 227 D C 1.559 177.821 176.300 -0.064 0.000 0.976 227 D CA 0.648 54.606 54.000 -0.070 0.000 0.884 227 D CB -0.029 40.730 40.800 -0.069 0.000 0.915 227 D HN 0.358 nan 8.370 nan 0.000 0.526 228 K N 0.484 120.838 120.400 -0.075 0.000 2.287 228 K HA 0.164 0.989 4.320 -5.824 0.000 0.199 228 K C 2.481 179.061 176.600 -0.034 0.000 1.061 228 K CA 0.328 56.581 56.287 -0.056 0.000 0.976 228 K CB 0.125 32.586 32.500 -0.064 0.000 0.898 228 K HN 0.157 nan 8.250 nan 0.000 0.492 229 I N 0.495 121.049 120.570 -0.027 0.000 2.502 229 I HA -0.240 0.436 4.170 -5.824 0.000 0.258 229 I C 1.722 177.841 176.117 0.003 0.000 1.172 229 I CA 1.433 62.735 61.300 0.004 0.000 1.430 229 I CB -0.693 37.319 38.000 0.020 0.000 1.086 229 I HN -0.058 nan 8.210 nan 0.000 0.440 230 S N 1.775 117.468 115.700 -0.010 0.000 2.500 230 S HA 0.088 1.063 4.470 -5.824 0.000 0.239 230 S C 2.040 176.634 174.600 -0.010 0.000 0.989 230 S CA 0.704 58.898 58.200 -0.011 0.000 0.951 230 S CB -0.453 62.735 63.200 -0.020 0.000 0.759 230 S HN 0.651 nan 8.310 nan 0.000 0.523 231 A N 1.204 124.016 122.820 -0.013 0.000 2.167 231 A HA 0.336 1.162 4.320 -5.824 0.000 0.214 231 A C 0.898 178.477 177.584 -0.009 0.000 1.151 231 A CA -0.007 52.020 52.037 -0.017 0.000 0.735 231 A CB -0.539 18.445 19.000 -0.027 0.000 0.802 231 A HN 0.561 nan 8.150 nan 0.000 0.467 232 I N 0.561 121.134 120.570 0.004 0.000 2.581 232 I HA 0.044 0.720 4.170 -5.824 0.000 0.285 232 I C 0.127 176.254 176.117 0.017 0.000 1.129 232 I CA 0.222 61.532 61.300 0.018 0.000 1.397 232 I CB 0.694 38.718 38.000 0.040 0.000 1.399 232 I HN -0.025 nan 8.210 nan 0.000 0.537 233 K N 7.863 128.270 120.400 0.011 0.000 3.205 233 K HA 0.441 1.267 4.320 -5.824 0.000 0.202 233 K C -0.611 175.995 176.600 0.011 0.000 1.160 233 K CA -0.102 56.191 56.287 0.010 0.000 0.995 233 K CB 0.109 32.609 32.500 -0.001 0.000 1.041 233 K HN 0.538 nan 8.250 nan 0.000 0.507 234 I N -4.032 116.552 120.570 0.023 0.000 2.934 234 I HA 0.686 1.362 4.170 -5.824 0.000 0.306 234 I C -2.567 173.571 176.117 0.035 0.000 1.110 234 I CA -3.205 58.104 61.300 0.015 0.000 1.019 234 I CB 2.105 40.112 38.000 0.013 0.000 1.227 234 I HN -0.146 nan 8.210 nan 0.000 0.434 235 P HA 0.123 nan 4.420 nan 0.000 0.261 235 P C -0.959 176.503 177.300 0.270 0.000 1.183 235 P CA 0.466 63.555 63.100 -0.019 0.000 0.761 235 P CB 0.416 31.793 31.700 -0.539 0.000 0.785 236 T N 3.904 118.600 114.554 0.237 0.000 2.881 236 T HA 0.492 1.348 4.350 -5.824 0.000 0.290 236 T C -0.925 173.656 174.700 -0.198 0.000 1.000 236 T CA -0.434 61.717 62.100 0.085 0.000 0.978 236 T CB 0.917 69.827 68.868 0.070 0.000 0.997 236 T HN 0.115 nan 8.240 nan 0.000 0.443 237 L N 4.859 125.724 121.223 -0.597 0.000 2.305 237 L HA 0.666 1.512 4.340 -5.824 0.000 0.284 237 L C -1.405 175.296 176.870 -0.280 0.000 1.013 237 L CA -0.627 53.804 54.840 -0.682 0.000 0.819 237 L CB 0.655 41.888 42.059 -1.376 0.000 1.227 237 L HN 0.500 nan 8.230 nan 0.000 0.417 238 I N 4.360 124.859 120.570 -0.117 0.000 2.406 238 I HA 0.467 1.143 4.170 -5.824 0.000 0.290 238 I C 0.211 176.354 176.117 0.044 0.000 0.999 238 I CA -0.266 61.019 61.300 -0.025 0.000 1.124 238 I CB 1.575 39.575 38.000 -0.000 0.000 1.289 238 I HN 0.724 nan 8.210 nan 0.000 0.441 239 T N 3.360 117.972 114.554 0.096 0.000 2.908 239 T HA 0.859 1.715 4.350 -5.824 0.000 0.290 239 T C -0.735 174.088 174.700 0.205 0.000 1.034 239 T CA -0.850 61.386 62.100 0.227 0.000 1.010 239 T CB 2.433 71.493 68.868 0.319 0.000 1.068 239 T HN 0.422 nan 8.240 nan 0.000 0.481 240 V N 0.655 120.733 119.914 0.273 0.000 3.098 240 V HA 0.751 1.377 4.120 -5.824 0.000 0.294 240 V C 0.051 176.299 176.094 0.257 0.000 1.351 240 V CA -0.142 62.282 62.300 0.205 0.000 0.999 240 V CB 1.954 33.869 31.823 0.153 0.000 1.104 240 V HN 1.462 nan 8.190 nan 0.000 0.438 241 G N 2.141 111.062 108.800 0.202 0.000 2.444 241 G HA2 0.396 0.862 3.960 -5.824 0.000 0.268 241 G HA3 0.396 0.862 3.960 -5.824 0.000 0.268 241 G C 0.437 175.440 174.900 0.171 0.000 1.203 241 G CA 0.490 45.721 45.100 0.219 0.000 0.835 241 G HN 1.076 nan 8.290 nan 0.000 0.543 242 E N 0.624 120.911 120.200 0.145 0.000 2.097 242 E HA -0.201 0.655 4.350 -5.824 0.000 0.196 242 E C 0.554 177.051 176.600 -0.172 0.000 1.000 242 E CA 1.373 57.741 56.400 -0.054 0.000 0.804 242 E CB -0.108 29.506 29.700 -0.143 0.000 0.740 242 E HN 0.675 nan 8.360 nan 0.000 0.454 243 Y N 0.625 120.992 120.300 0.112 0.000 2.607 243 Y HA 0.191 1.239 4.550 -5.837 0.000 0.266 243 Y C 0.157 176.178 175.900 0.201 0.000 1.178 243 Y CA -0.701 57.486 58.100 0.145 0.000 1.226 243 Y CB 0.375 38.861 38.460 0.043 0.000 1.144 243 Y HN -0.086 nan 8.280 nan 0.000 0.528 244 D N 2.275 122.829 120.400 0.258 0.000 2.525 244 D HA -0.113 1.033 4.640 -5.824 0.000 0.235 244 D C 1.205 177.611 176.300 0.178 0.000 1.137 244 D CA 0.482 54.623 54.000 0.234 0.000 0.868 244 D CB 0.953 41.885 40.800 0.220 0.000 1.180 244 D HN 0.649 nan 8.370 nan 0.000 0.465 245 E N 1.482 121.763 120.200 0.136 0.000 2.204 245 E HA -0.114 0.742 4.350 -5.824 0.000 0.195 245 E C 0.416 177.072 176.600 0.093 0.000 0.990 245 E CA 0.555 56.999 56.400 0.072 0.000 0.821 245 E CB 0.120 29.892 29.700 0.120 0.000 0.750 245 E HN 0.102 nan 8.360 nan 0.000 0.477 246 V N 3.633 123.618 119.914 0.118 0.000 2.240 246 V HA 0.084 0.710 4.120 -5.824 0.000 0.265 246 V C 0.370 176.554 176.094 0.150 0.000 1.073 246 V CA -0.279 62.110 62.300 0.148 0.000 0.857 246 V CB 0.071 32.021 31.823 0.212 0.000 1.114 246 V HN 0.337 nan 8.190 nan 0.000 0.469 247 T N 3.029 117.650 114.554 0.112 0.000 2.906 247 T HA 0.012 0.868 4.350 -5.824 0.000 0.329 247 T C -1.365 173.391 174.700 0.093 0.000 1.091 247 T CA -0.371 61.784 62.100 0.092 0.000 1.127 247 T CB 0.465 69.373 68.868 0.067 0.000 1.035 247 T HN 0.373 nan 8.240 nan 0.000 0.547 248 P HA -0.068 nan 4.420 nan 0.000 0.221 248 P C 1.527 178.867 177.300 0.066 0.000 1.145 248 P CA 0.934 64.075 63.100 0.068 0.000 0.795 248 P CB -0.073 31.652 31.700 0.042 0.000 0.775 249 N N -0.524 118.212 118.700 0.061 0.000 2.120 249 N HA -0.118 1.128 4.740 -5.824 0.000 0.188 249 N C 1.445 176.998 175.510 0.072 0.000 1.024 249 N CA 0.997 54.083 53.050 0.060 0.000 0.852 249 N CB -0.131 38.387 38.487 0.053 0.000 1.003 249 N HN -0.082 nan 8.380 nan 0.000 0.424 250 V N 1.376 121.341 119.914 0.084 0.000 2.358 250 V HA -0.179 0.447 4.120 -5.824 0.000 0.246 250 V C 2.422 178.577 176.094 0.102 0.000 1.047 250 V CA 1.823 64.180 62.300 0.096 0.000 1.035 250 V CB -0.786 31.105 31.823 0.114 0.000 0.658 250 V HN 0.369 nan 8.190 nan 0.000 0.452 251 A N 0.238 123.120 122.820 0.104 0.000 1.898 251 A HA -0.241 0.585 4.320 -5.824 0.000 0.216 251 A C 2.404 180.056 177.584 0.113 0.000 1.181 251 A CA 1.926 54.026 52.037 0.105 0.000 0.620 251 A CB -0.584 18.474 19.000 0.095 0.000 0.819 251 A HN 0.501 nan 8.150 nan 0.000 0.442 252 R N -0.165 120.398 120.500 0.106 0.000 2.096 252 R HA -0.143 0.703 4.340 -5.824 0.000 0.240 252 R C 1.829 178.199 176.300 0.117 0.000 1.139 252 R CA 2.041 58.220 56.100 0.131 0.000 0.952 252 R CB -0.566 29.791 30.300 0.095 0.000 0.854 252 R HN 0.272 nan 8.270 nan 0.000 0.436 253 V N 1.263 121.227 119.914 0.084 0.000 2.392 253 V HA -0.267 0.359 4.120 -5.824 0.000 0.249 253 V C 2.312 178.443 176.094 0.061 0.000 1.059 253 V CA 1.945 64.280 62.300 0.058 0.000 1.051 253 V CB -0.348 31.506 31.823 0.051 0.000 0.658 253 V HN 0.357 nan 8.190 nan 0.000 0.455 254 I N -0.862 119.762 120.570 0.090 0.000 2.233 254 I HA -0.228 0.448 4.170 -5.824 0.000 0.243 254 I C 2.523 178.710 176.117 0.117 0.000 1.093 254 I CA 1.788 63.144 61.300 0.093 0.000 1.380 254 I CB -0.706 37.358 38.000 0.107 0.000 1.067 254 I HN 0.399 nan 8.210 nan 0.000 0.413 255 H N 1.635 120.722 119.070 0.027 0.000 2.352 255 H HA -0.203 0.866 4.556 -5.811 0.000 0.299 255 H C 1.982 177.318 175.328 0.013 0.000 1.097 255 H CA 1.915 57.974 56.048 0.018 0.000 1.311 255 H CB 0.208 29.978 29.762 0.013 0.000 1.377 255 H HN 0.418 nan 8.280 nan 0.000 0.504 256 E N 0.142 120.293 120.200 -0.083 0.000 2.110 256 E HA -0.135 0.721 4.350 -5.824 0.000 0.193 256 E C 2.233 178.773 176.600 -0.099 0.000 0.988 256 E CA 0.678 56.987 56.400 -0.153 0.000 0.804 256 E CB 0.177 29.838 29.700 -0.066 0.000 0.745 256 E HN 0.350 nan 8.360 nan 0.000 0.458 257 K N 0.366 120.742 120.400 -0.040 0.000 2.243 257 K HA 0.075 0.901 4.320 -5.824 0.000 0.201 257 K C 0.844 177.434 176.600 -0.016 0.000 1.051 257 K CA 0.444 56.716 56.287 -0.025 0.000 0.970 257 K CB 0.317 32.812 32.500 -0.009 0.000 0.755 257 K HN 0.184 nan 8.250 nan 0.000 0.465 258 I N 2.263 122.832 120.570 -0.001 0.000 2.287 258 I HA 0.134 0.809 4.170 -5.824 0.000 0.290 258 I C 0.044 176.167 176.117 0.010 0.000 1.069 258 I CA -0.718 60.594 61.300 0.021 0.000 1.237 258 I CB 1.085 39.120 38.000 0.059 0.000 1.418 258 I HN -0.114 nan 8.210 nan 0.000 0.481 259 A N 4.674 127.494 122.820 0.000 0.000 2.546 259 A HA 0.423 1.249 4.320 -5.824 0.000 0.243 259 A C 1.400 179.004 177.584 0.034 0.000 1.063 259 A CA 0.743 52.779 52.037 -0.001 0.000 0.757 259 A CB -0.128 18.871 19.000 -0.002 0.000 0.991 259 A HN 1.193 nan 8.150 nan 0.000 0.503 260 G N 1.585 110.412 108.800 0.045 0.000 2.184 260 G HA2 -0.221 0.245 3.960 -5.824 0.000 0.264 260 G HA3 -0.221 0.245 3.960 -5.824 0.000 0.264 260 G C 0.662 175.643 174.900 0.134 0.000 0.975 260 G CA 1.030 46.182 45.100 0.087 0.000 0.642 260 G HN 2.208 nan 8.290 nan 0.000 0.536 261 S N -0.082 115.706 115.700 0.148 0.000 2.585 261 S HA 0.568 1.544 4.470 -5.824 0.000 0.273 261 S C -0.008 174.736 174.600 0.240 0.000 1.339 261 S CA 0.055 58.367 58.200 0.188 0.000 1.028 261 S CB 1.615 64.939 63.200 0.208 0.000 0.906 261 S HN 0.502 nan 8.310 nan 0.000 0.528 262 E N 0.506 120.767 120.200 0.102 0.000 2.191 262 E HA 0.559 1.415 4.350 -5.824 0.000 0.274 262 E C -1.211 175.270 176.600 -0.199 0.000 0.948 262 E CA -0.900 55.496 56.400 -0.008 0.000 0.802 262 E CB 1.678 31.455 29.700 0.127 0.000 1.137 262 E HN 0.491 nan 8.360 nan 0.000 0.397 263 L N 2.954 123.879 121.223 -0.498 0.000 2.356 263 L HA 0.337 1.183 4.340 -5.824 0.000 0.277 263 L C -1.432 175.177 176.870 -0.435 0.000 0.996 263 L CA -0.378 54.182 54.840 -0.466 0.000 0.822 263 L CB 1.095 42.686 42.059 -0.780 0.000 1.256 263 L HN 0.553 nan 8.230 nan 0.000 0.413 264 H N 4.715 123.701 119.070 -0.141 0.000 2.609 264 H HA 0.513 1.571 4.556 -5.831 0.000 0.344 264 H C -1.171 174.130 175.328 -0.046 0.000 1.040 264 H CA -0.719 55.246 56.048 -0.139 0.000 1.216 264 H CB 2.275 31.927 29.762 -0.183 0.000 1.529 264 H HN 0.373 nan 8.280 nan 0.000 0.519 265 V N 5.169 125.077 119.914 -0.009 0.000 2.328 265 V HA 0.132 0.758 4.120 -5.824 0.000 0.278 265 V C -0.209 175.907 176.094 0.038 0.000 1.021 265 V CA -0.605 61.738 62.300 0.071 0.000 0.838 265 V CB 0.256 32.089 31.823 0.016 0.000 0.999 265 V HN 0.496 nan 8.190 nan 0.000 0.447 266 F N 5.229 125.225 119.950 0.077 0.000 2.471 266 F HA 0.401 4.974 4.527 0.077 0.000 0.365 266 F C 1.190 177.040 175.800 0.084 0.000 1.095 266 F CA -0.292 57.759 58.000 0.085 0.000 1.174 266 F CB 0.407 39.468 39.000 0.101 0.000 1.105 266 F HN 0.344 nan 8.300 nan 0.000 0.535 267 R N 2.928 123.533 120.500 0.176 0.000 2.594 267 R HA 0.065 0.911 4.340 -5.824 0.000 0.272 267 R C 0.417 176.857 176.300 0.234 0.000 1.074 267 R CA -0.047 56.149 56.100 0.161 0.000 1.105 267 R CB 0.177 30.533 30.300 0.094 0.000 1.008 267 R HN 0.745 nan 8.270 nan 0.000 0.472 268 D N -1.067 119.521 120.400 0.314 0.000 3.079 268 D HA -0.182 0.963 4.640 -5.824 0.000 0.214 268 D C -0.284 176.153 176.300 0.229 0.000 1.145 268 D CA 0.986 55.159 54.000 0.288 0.000 0.958 268 D CB -1.528 39.370 40.800 0.164 0.000 1.117 268 D HN 0.439 nan 8.370 nan 0.000 0.416 269 C N -0.305 119.174 119.300 0.298 0.000 2.630 269 C HA 0.781 1.746 4.460 -5.824 0.000 0.346 269 C C 1.376 176.512 174.990 0.244 0.000 1.245 269 C CA 0.211 59.352 59.018 0.206 0.000 1.804 269 C CB 2.033 29.883 27.740 0.184 0.000 2.279 269 C HN 0.481 nan 8.230 nan 0.000 0.498 270 S N -0.131 115.652 115.700 0.138 0.000 4.107 270 S HA 0.241 1.217 4.470 -5.824 0.000 0.196 270 S C 1.000 175.689 174.600 0.147 0.000 1.125 270 S CA 0.200 58.501 58.200 0.168 0.000 1.614 270 S CB -0.225 63.039 63.200 0.108 0.000 1.234 270 S HN 0.810 nan 8.310 nan 0.000 0.799 271 H N 0.971 120.041 119.070 -0.001 0.000 2.306 271 H HA 0.413 1.478 4.556 -5.818 0.000 0.307 271 H C 0.706 175.992 175.328 -0.070 0.000 1.061 271 H CA 1.430 57.466 56.048 -0.019 0.000 1.359 271 H CB -0.449 29.294 29.762 -0.033 0.000 1.407 271 H HN 0.336 nan 8.280 nan 0.000 0.517 272 L N 2.590 123.758 121.223 -0.092 0.000 2.533 272 L HA 0.070 0.916 4.340 -5.824 0.000 0.239 272 L C 1.479 178.239 176.870 -0.184 0.000 1.376 272 L CA 0.410 55.169 54.840 -0.134 0.000 1.240 272 L CB -0.358 41.663 42.059 -0.063 0.000 1.487 272 L HN 0.480 nan 8.230 nan 0.000 0.419 273 T N -2.169 112.189 114.554 -0.327 0.000 2.849 273 T HA -0.227 0.628 4.350 -5.824 0.000 0.270 273 T C 1.811 176.140 174.700 -0.617 0.000 1.066 273 T CA 0.937 62.773 62.100 -0.439 0.000 1.130 273 T CB -0.098 68.409 68.868 -0.602 0.000 0.864 273 T HN 0.545 nan 8.240 nan 0.000 0.481 274 M N -1.853 117.192 119.600 -0.924 0.000 2.632 274 M HA 0.179 1.165 4.480 -5.824 0.000 0.256 274 M C 0.951 176.773 176.300 -0.798 0.000 1.080 274 M CA 0.739 55.380 55.300 -1.098 0.000 1.084 274 M CB -1.471 30.358 32.600 -1.284 0.000 1.439 274 M HN 0.506 nan 8.290 nan 0.000 0.509 275 W N 0.997 122.118 121.300 -0.300 0.000 2.968 275 W HA 0.214 1.386 4.660 -5.812 0.000 0.253 275 W C 2.043 178.475 176.519 -0.146 0.000 1.150 275 W CA -0.146 57.083 57.345 -0.193 0.000 1.463 275 W CB 0.288 29.623 29.460 -0.208 0.000 0.906 275 W HN 0.213 nan 8.180 nan 0.000 0.650 276 E N 0.043 120.263 120.200 0.034 0.000 2.107 276 E HA -0.160 0.696 4.350 -5.824 0.000 0.191 276 E C 0.182 176.799 176.600 0.029 0.000 0.982 276 E CA 1.175 57.589 56.400 0.023 0.000 0.809 276 E CB 0.048 29.745 29.700 -0.005 0.000 0.756 276 E HN -0.083 nan 8.360 nan 0.000 0.459 277 D N -0.653 119.739 120.400 -0.014 0.000 2.656 277 D HA 0.106 1.252 4.640 -5.824 0.000 0.303 277 D C 0.528 176.835 176.300 0.013 0.000 1.199 277 D CA -0.216 53.813 54.000 0.049 0.000 0.797 277 D CB 0.134 41.033 40.800 0.164 0.000 1.170 277 D HN -0.123 nan 8.370 nan 0.000 0.509 278 R N 0.607 121.087 120.500 -0.034 0.000 2.094 278 R HA -0.211 0.635 4.340 -5.824 0.000 0.239 278 R C 1.010 177.312 176.300 0.004 0.000 1.137 278 R CA 1.971 58.020 56.100 -0.085 0.000 0.943 278 R CB 0.319 30.549 30.300 -0.117 0.000 0.850 278 R HN 0.168 nan 8.270 nan 0.000 0.433 279 E N -0.740 119.477 120.200 0.028 0.000 2.051 279 E HA -0.096 0.760 4.350 -5.824 0.000 0.192 279 E C 1.902 178.546 176.600 0.073 0.000 0.991 279 E CA 1.463 57.887 56.400 0.039 0.000 0.799 279 E CB -0.552 29.170 29.700 0.037 0.000 0.748 279 E HN 0.587 nan 8.360 nan 0.000 0.449 280 G N -0.264 108.613 108.800 0.127 0.000 2.418 280 G HA2 -0.318 0.147 3.960 -5.824 0.000 0.217 280 G HA3 -0.318 0.147 3.960 -5.824 0.000 0.217 280 G C 1.532 176.598 174.900 0.277 0.000 1.158 280 G CA 0.944 46.166 45.100 0.202 0.000 0.771 280 G HN 0.292 nan 8.290 nan 0.000 0.545 281 Y N 1.574 121.933 120.300 0.099 0.000 2.133 281 Y HA -0.102 0.899 4.550 -5.915 0.000 0.287 281 Y C 2.674 178.550 175.900 -0.040 0.000 1.134 281 Y CA 2.194 60.273 58.100 -0.034 0.000 1.133 281 Y CB -0.428 37.850 38.460 -0.303 0.000 0.987 281 Y HN 0.276 nan 8.280 nan 0.000 0.502 282 N N -0.145 118.586 118.700 0.051 0.000 2.166 282 N HA -0.199 1.046 4.740 -5.824 0.000 0.186 282 N C 1.899 177.358 175.510 -0.085 0.000 1.019 282 N CA 1.116 54.143 53.050 -0.038 0.000 0.856 282 N CB -0.186 38.302 38.487 0.002 0.000 0.993 282 N HN 0.296 nan 8.380 nan 0.000 0.426 283 K N 1.033 121.407 120.400 -0.043 0.000 2.026 283 K HA -0.138 0.688 4.320 -5.824 0.000 0.208 283 K C 2.064 178.615 176.600 -0.081 0.000 1.048 283 K CA 0.879 57.138 56.287 -0.046 0.000 0.929 283 K CB -0.149 32.343 32.500 -0.014 0.000 0.713 283 K HN 0.060 nan 8.250 nan 0.000 0.439 284 L N 1.438 122.600 121.223 -0.102 0.000 2.017 284 L HA -0.171 0.675 4.340 -5.824 0.000 0.208 284 L C 2.064 178.824 176.870 -0.183 0.000 1.073 284 L CA 1.464 56.206 54.840 -0.164 0.000 0.745 284 L CB -0.517 41.432 42.059 -0.183 0.000 0.894 284 L HN 0.150 nan 8.230 nan 0.000 0.432 285 L N -0.472 120.588 121.223 -0.270 0.000 2.017 285 L HA -0.192 0.654 4.340 -5.824 0.000 0.208 285 L C 2.825 179.631 176.870 -0.107 0.000 1.073 285 L CA 2.008 56.715 54.840 -0.222 0.000 0.745 285 L CB -1.074 40.778 42.059 -0.345 0.000 0.894 285 L HN 0.561 nan 8.230 nan 0.000 0.432 286 S N -1.583 114.040 115.700 -0.128 0.000 2.382 286 S HA -0.219 0.757 4.470 -5.824 0.000 0.228 286 S C 1.856 176.393 174.600 -0.106 0.000 1.027 286 S CA 1.112 59.238 58.200 -0.124 0.000 0.991 286 S CB -0.579 62.560 63.200 -0.101 0.000 0.823 286 S HN 0.473 nan 8.310 nan 0.000 0.469 287 D N 1.078 121.436 120.400 -0.070 0.000 2.097 287 D HA -0.136 1.010 4.640 -5.824 0.000 0.195 287 D C 1.642 177.930 176.300 -0.020 0.000 0.989 287 D CA 1.186 55.156 54.000 -0.049 0.000 0.827 287 D CB -0.541 40.237 40.800 -0.037 0.000 0.966 287 D HN 0.391 nan 8.370 nan 0.000 0.456 288 F N 1.003 120.884 119.950 -0.114 0.000 2.102 288 F HA -0.154 0.883 4.527 -5.816 0.000 0.298 288 F C 2.132 177.922 175.800 -0.018 0.000 1.105 288 F CA 1.180 59.166 58.000 -0.023 0.000 1.239 288 F CB -0.282 38.686 39.000 -0.054 0.000 0.991 288 F HN -0.058 nan 8.300 nan 0.000 0.474 289 I N 0.729 121.120 120.570 -0.297 0.000 2.142 289 I HA -0.289 0.387 4.170 -5.824 0.000 0.240 289 I C 2.483 178.315 176.117 -0.475 0.000 1.078 289 I CA 1.442 62.321 61.300 -0.701 0.000 1.343 289 I CB -1.618 35.950 38.000 -0.719 0.000 1.046 289 I HN 0.249 nan 8.210 nan 0.000 0.405 290 L N 0.076 121.125 121.223 -0.291 0.000 2.362 290 L HA -0.149 0.697 4.340 -5.824 0.000 0.219 290 L C 2.095 178.852 176.870 -0.188 0.000 1.134 290 L CA 0.960 55.683 54.840 -0.194 0.000 0.807 290 L CB -0.449 41.524 42.059 -0.143 0.000 0.927 290 L HN 0.236 nan 8.230 nan 0.000 0.447 291 K N -1.243 118.998 120.400 -0.266 0.000 2.404 291 K HA 0.081 0.907 4.320 -5.824 0.000 0.194 291 K C 0.253 176.512 176.600 -0.567 0.000 1.023 291 K CA 0.230 56.293 56.287 -0.373 0.000 1.094 291 K CB 0.375 32.628 32.500 -0.411 0.000 0.841 291 K HN 0.325 nan 8.250 nan 0.000 0.523 292 H N 0.380 119.344 119.070 -0.177 0.000 2.591 292 H HA 0.145 1.204 4.556 -5.828 0.000 0.241 292 H C -0.389 174.995 175.328 0.093 0.000 1.292 292 H CA -0.491 55.509 56.048 -0.079 0.000 1.022 292 H CB 0.246 29.901 29.762 -0.178 0.000 1.875 292 H HN -0.050 nan 8.280 nan 0.000 0.570 293 L N 0.000 121.283 121.223 0.101 0.000 2.949 293 L HA 0.000 0.846 4.340 -5.824 0.000 0.249 293 L CA 0.000 54.907 54.840 0.112 0.000 0.813 293 L CB 0.000 42.082 42.059 0.038 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502