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 1mtz_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 VYRIMNGPNE 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 0.000 176.638 176.600 0.063 0.000 1.382 4 E CA 0.000 56.432 56.400 0.054 0.000 0.976 4 E CB 0.000 29.729 29.700 0.048 0.000 0.812 5 c N 0.327 118.974 118.600 0.078 0.000 2.396 5 c HA 0.805 10.941 4.570 9.276 0.000 0.359 5 c C 0.963 175.093 174.090 0.066 0.000 1.307 5 c CA -0.286 56.098 56.329 0.091 0.000 2.392 5 c CB 0.256 42.847 42.510 0.135 0.000 2.245 5 c HN 0.853 nan 8.230 nan 0.000 0.615 6 I N 1.331 121.937 120.570 0.060 0.000 2.342 6 I HA 0.327 10.063 4.170 9.276 0.000 0.291 6 I C -0.348 175.732 176.117 -0.062 0.000 1.010 6 I CA 0.231 61.541 61.300 0.017 0.000 1.308 6 I CB 0.370 38.391 38.000 0.035 0.000 1.400 6 I HN 0.722 nan 8.210 nan 0.000 0.488 7 E N 5.904 126.041 120.200 -0.106 0.000 2.199 7 E HA 0.421 10.337 4.350 9.276 0.000 0.269 7 E C -1.249 175.155 176.600 -0.328 0.000 0.899 7 E CA -0.832 55.426 56.400 -0.237 0.000 0.772 7 E CB 1.929 31.642 29.700 0.022 0.000 1.155 7 E HN 0.554 nan 8.360 nan 0.000 0.408 8 N N 1.134 119.426 118.700 -0.681 0.000 2.732 8 N HA 0.289 10.595 4.740 9.276 0.000 0.259 8 N C -2.090 173.242 175.510 -0.297 0.000 1.402 8 N CA -0.622 52.128 53.050 -0.499 0.000 0.829 8 N CB 1.300 39.411 38.487 -0.626 0.000 1.495 8 N HN 0.547 nan 8.380 nan 0.000 0.511 9 Y N 0.708 120.938 120.300 -0.116 0.000 2.609 9 Y HA 0.689 10.804 4.550 9.276 0.000 0.350 9 Y C -0.939 175.104 175.900 0.239 0.000 1.050 9 Y CA -0.642 57.526 58.100 0.114 0.000 1.290 9 Y CB 0.472 39.025 38.460 0.155 0.000 1.094 9 Y HN 0.687 nan 8.280 nan 0.000 0.583 10 A N 4.551 127.474 122.820 0.171 0.000 2.294 10 A HA 0.492 10.378 4.320 9.276 0.000 0.330 10 A C -0.997 176.461 177.584 -0.211 0.000 1.133 10 A CA -1.009 51.072 52.037 0.073 0.000 0.836 10 A CB 1.053 20.139 19.000 0.142 0.000 1.190 10 A HN 0.644 nan 8.150 nan 0.000 0.492 11 K N 1.484 121.641 120.400 -0.404 0.000 2.284 11 K HA 0.471 10.357 4.320 9.276 0.000 0.287 11 K C -1.440 174.949 176.600 -0.350 0.000 1.081 11 K CA -0.129 55.739 56.287 -0.698 0.000 0.910 11 K CB 0.300 32.325 32.500 -0.792 0.000 1.088 11 K HN 0.384 nan 8.250 nan 0.000 0.478 12 V N 5.181 124.928 119.914 -0.278 0.000 2.350 12 V HA 0.128 9.814 4.120 9.276 0.000 0.285 12 V C -0.234 175.773 176.094 -0.145 0.000 1.014 12 V CA -0.911 61.273 62.300 -0.193 0.000 0.831 12 V CB 0.827 32.548 31.823 -0.170 0.000 1.000 12 V HN 0.978 nan 8.190 nan 0.000 0.433 13 N N 4.089 122.707 118.700 -0.137 0.000 2.740 13 N HA -0.198 10.108 4.740 9.276 0.000 0.248 13 N C 1.105 176.606 175.510 -0.015 0.000 1.062 13 N CA 1.796 54.794 53.050 -0.087 0.000 0.704 13 N CB -1.017 37.384 38.487 -0.144 0.000 0.968 13 N HN 1.431 nan 8.380 nan 0.000 0.547 14 G N -1.695 107.068 108.800 -0.061 0.000 2.241 14 G HA2 -0.283 9.243 3.960 9.276 0.000 0.244 14 G HA3 -0.283 9.243 3.960 9.276 0.000 0.244 14 G C 0.225 175.099 174.900 -0.043 0.000 0.998 14 G CA 0.374 45.455 45.100 -0.032 0.000 0.621 14 G HN 0.931 nan 8.290 nan 0.000 0.519 15 I N -3.243 117.290 120.570 -0.062 0.000 2.934 15 I HA 0.783 10.519 4.170 9.276 0.000 0.306 15 I C -0.394 175.593 176.117 -0.216 0.000 1.110 15 I CA -2.057 59.226 61.300 -0.029 0.000 1.019 15 I CB 1.456 39.542 38.000 0.143 0.000 1.227 15 I HN -0.103 nan 8.210 nan 0.000 0.434 16 Y N 4.331 124.565 120.300 -0.109 0.000 2.393 16 Y HA 0.455 10.571 4.550 9.276 0.000 0.338 16 Y C 0.077 175.826 175.900 -0.251 0.000 1.029 16 Y CA -0.313 57.556 58.100 -0.385 0.000 1.239 16 Y CB 0.739 38.660 38.460 -0.897 0.000 1.170 16 Y HN 0.243 nan 8.280 nan 0.000 0.515 17 I N 4.588 125.121 120.570 -0.062 0.000 2.404 17 I HA 0.102 9.837 4.170 9.276 0.000 0.293 17 I C -0.490 175.813 176.117 0.310 0.000 0.992 17 I CA -1.380 60.028 61.300 0.180 0.000 1.149 17 I CB 1.179 39.282 38.000 0.172 0.000 1.315 17 I HN 0.520 nan 8.210 nan 0.000 0.446 18 Y N 8.771 129.275 120.300 0.339 0.000 2.316 18 Y HA 0.436 10.551 4.550 9.275 0.000 0.331 18 Y C -0.908 175.157 175.900 0.275 0.000 1.083 18 Y CA -0.263 58.022 58.100 0.309 0.000 1.206 18 Y CB 0.633 39.233 38.460 0.234 0.000 1.195 18 Y HN 0.472 nan 8.280 nan 0.000 0.497 19 Y N 2.755 122.601 120.300 -0.757 0.000 2.581 19 Y HA 0.671 10.787 4.550 9.275 0.000 0.345 19 Y C -1.743 173.693 175.900 -0.774 0.000 1.036 19 Y CA -1.795 55.965 58.100 -0.568 0.000 1.042 19 Y CB 1.488 39.820 38.460 -0.214 0.000 1.289 19 Y HN 0.565 nan 8.280 nan 0.000 0.471 20 K N 2.611 122.882 120.400 -0.214 0.000 2.545 20 K HA 0.589 10.475 4.320 9.276 0.000 0.252 20 K C -2.415 174.322 176.600 0.229 0.000 0.948 20 K CA -0.816 55.428 56.287 -0.072 0.000 0.827 20 K CB 1.567 34.055 32.500 -0.020 0.000 1.128 20 K HN 0.801 nan 8.250 nan 0.000 0.429 21 L N 6.123 127.471 121.223 0.208 0.000 2.295 21 L HA 0.450 10.355 4.340 9.276 0.000 0.281 21 L C -1.477 175.506 176.870 0.188 0.000 1.018 21 L CA -0.302 54.671 54.840 0.222 0.000 0.841 21 L CB 0.835 43.026 42.059 0.221 0.000 1.218 21 L HN 0.753 nan 8.230 nan 0.000 0.424 22 c N 5.050 123.774 118.600 0.208 0.000 2.168 22 c HA 0.389 10.525 4.570 9.276 0.000 0.333 22 c C 0.620 174.782 174.090 0.120 0.000 1.106 22 c CA -0.988 55.447 56.329 0.178 0.000 1.574 22 c CB -0.935 41.727 42.510 0.253 0.000 2.055 22 c HN 0.702 nan 8.230 nan 0.000 0.473 23 K N 1.867 122.327 120.400 0.102 0.000 2.237 23 K HA 0.558 10.444 4.320 9.276 0.000 0.270 23 K C 0.316 176.949 176.600 0.055 0.000 1.015 23 K CA 0.025 56.358 56.287 0.077 0.000 0.949 23 K CB 0.935 33.481 32.500 0.077 0.000 0.976 23 K HN 0.746 nan 8.250 nan 0.000 0.472 24 A N 3.643 126.485 122.820 0.036 0.000 2.303 24 A HA 0.345 10.230 4.320 9.276 0.000 0.317 24 A C -1.857 175.739 177.584 0.020 0.000 1.149 24 A CA -1.576 50.474 52.037 0.023 0.000 0.822 24 A CB 0.485 19.488 19.000 0.005 0.000 1.131 24 A HN 0.502 nan 8.150 nan 0.000 0.493 25 P HA -0.146 nan 4.420 nan 0.000 0.216 25 P C 0.230 177.536 177.300 0.010 0.000 1.153 25 P CA 1.447 64.555 63.100 0.015 0.000 0.858 25 P CB 0.314 32.021 31.700 0.012 0.000 0.789 26 E N 0.266 120.469 120.200 0.004 0.000 2.141 26 E HA 0.099 10.015 4.350 9.276 0.000 0.259 26 E C -0.681 175.916 176.600 -0.006 0.000 0.883 26 E CA -0.358 56.041 56.400 -0.001 0.000 0.744 26 E CB 0.458 30.154 29.700 -0.006 0.000 1.150 26 E HN 0.124 nan 8.360 nan 0.000 0.420 27 E N 4.712 124.910 120.200 -0.003 0.000 1.802 27 E HA 0.036 9.952 4.350 9.276 0.000 0.265 27 E C 0.252 176.841 176.600 -0.018 0.000 1.168 27 E CA -0.037 56.356 56.400 -0.011 0.000 1.033 27 E CB 0.622 30.320 29.700 -0.004 0.000 1.095 27 E HN 0.433 nan 8.360 nan 0.000 0.436 28 K N 0.925 121.311 120.400 -0.022 0.000 2.228 28 K HA 0.043 9.929 4.320 9.276 0.000 0.202 28 K C 0.645 177.242 176.600 -0.004 0.000 1.051 28 K CA 0.545 56.821 56.287 -0.019 0.000 0.960 28 K CB 0.345 32.827 32.500 -0.030 0.000 0.743 28 K HN 0.299 nan 8.250 nan 0.000 0.458 29 A N 0.667 123.477 122.820 -0.016 0.000 2.610 29 A HA 0.510 10.396 4.320 9.276 0.000 0.291 29 A C -1.586 175.967 177.584 -0.052 0.000 1.086 29 A CA -1.006 51.045 52.037 0.023 0.000 0.677 29 A CB 1.300 20.362 19.000 0.104 0.000 1.278 29 A HN -0.163 nan 8.150 nan 0.000 0.414 30 K N 0.559 120.907 120.400 -0.088 0.000 2.292 30 K HA 0.635 10.521 4.320 9.276 0.000 0.257 30 K C -1.708 174.810 176.600 -0.136 0.000 0.940 30 K CA -0.486 55.627 56.287 -0.290 0.000 0.811 30 K CB 1.882 33.906 32.500 -0.794 0.000 1.120 30 K HN 0.603 nan 8.250 nan 0.000 0.428 31 L N 3.472 124.614 121.223 -0.135 0.000 2.343 31 L HA 0.503 10.409 4.340 9.276 0.000 0.278 31 L C -0.707 176.099 176.870 -0.105 0.000 0.996 31 L CA -0.457 54.346 54.840 -0.062 0.000 0.831 31 L CB 1.486 43.493 42.059 -0.086 0.000 1.232 31 L HN 0.724 nan 8.230 nan 0.000 0.413 32 M N 4.344 123.906 119.600 -0.064 0.000 2.318 32 M HA 0.621 10.666 4.480 9.276 0.000 0.347 32 M C -0.443 175.829 176.300 -0.047 0.000 1.175 32 M CA -0.124 55.153 55.300 -0.039 0.000 1.075 32 M CB 1.396 33.972 32.600 -0.041 0.000 1.614 32 M HN 0.811 nan 8.290 nan 0.000 0.456 33 T N 2.538 117.076 114.554 -0.027 0.000 2.887 33 T HA 0.687 10.603 4.350 9.276 0.000 0.288 33 T C -0.655 174.046 174.700 0.003 0.000 1.021 33 T CA -0.996 61.084 62.100 -0.034 0.000 1.000 33 T CB 1.391 70.195 68.868 -0.107 0.000 1.034 33 T HN 0.749 nan 8.240 nan 0.000 0.467 34 M N 4.459 124.021 119.600 -0.064 0.000 2.093 34 M HA 0.320 10.366 4.480 9.276 0.000 0.297 34 M C 0.304 176.512 176.300 -0.153 0.000 0.938 34 M CA -0.841 54.342 55.300 -0.196 0.000 0.920 34 M CB 1.405 33.916 32.600 -0.148 0.000 1.517 34 M HN 0.836 nan 8.290 nan 0.000 0.427 35 H N 1.148 120.168 119.070 -0.083 0.000 2.745 35 H HA 0.550 10.670 4.556 9.274 0.000 0.373 35 H C 0.055 175.507 175.328 0.207 0.000 1.226 35 H CA -0.331 55.741 56.048 0.040 0.000 1.435 35 H CB 0.712 30.505 29.762 0.052 0.000 1.461 35 H HN 0.723 nan 8.280 nan 0.000 0.616 36 G N -1.212 107.968 108.800 0.634 0.000 2.695 36 G HA2 0.492 10.017 3.960 9.276 0.000 0.213 36 G HA3 0.492 10.017 3.960 9.276 0.000 0.213 36 G C 0.356 175.523 174.900 0.445 0.000 1.406 36 G CA -0.159 45.245 45.100 0.507 0.000 1.049 36 G HN 1.068 nan 8.290 nan 0.000 0.573 37 G N -0.916 108.042 108.800 0.264 0.000 1.920 37 G HA2 -0.045 9.481 3.960 9.276 0.000 0.210 37 G HA3 -0.045 9.481 3.960 9.276 0.000 0.210 37 G C -2.759 172.139 174.900 -0.004 0.000 1.302 37 G CA -0.030 45.172 45.100 0.170 0.000 1.333 37 G HN 0.779 nan 8.290 nan 0.000 0.452 38 P HA 0.429 nan 4.420 nan 0.000 0.268 38 P C 0.683 177.872 177.300 -0.185 0.000 1.205 38 P CA 2.087 64.785 63.100 -0.671 0.000 0.771 38 P CB 0.821 31.777 31.700 -1.240 0.000 0.858 39 G N 0.717 109.451 108.800 -0.110 0.000 2.154 39 G HA2 -0.177 9.349 3.960 9.276 0.000 0.186 39 G HA3 -0.177 9.349 3.960 9.276 0.000 0.186 39 G C 0.355 175.227 174.900 -0.048 0.000 1.000 39 G CA -0.335 44.744 45.100 -0.035 0.000 0.664 39 G HN 0.303 nan 8.290 nan 0.000 0.513 40 M N 0.378 119.933 119.600 -0.075 0.000 2.293 40 M HA 0.646 10.692 4.480 9.276 0.000 0.210 40 M C 1.351 177.351 176.300 -0.500 0.000 0.932 40 M CA 0.923 56.099 55.300 -0.206 0.000 1.838 40 M CB -0.244 32.314 32.600 -0.071 0.000 1.099 40 M HN 0.895 nan 8.290 nan 0.000 0.890 41 S N -1.384 113.934 115.700 -0.637 0.000 2.636 41 S HA 0.283 10.319 4.470 9.276 0.000 0.268 41 S C 0.263 174.643 174.600 -0.368 0.000 1.159 41 S CA -0.611 57.194 58.200 -0.658 0.000 0.815 41 S CB 0.662 63.688 63.200 -0.291 0.000 1.130 41 S HN 0.759 nan 8.310 nan 0.000 0.471 42 H N 0.199 119.207 119.070 -0.103 0.000 2.495 42 H HA 0.045 10.167 4.556 9.276 0.000 0.287 42 H C 0.620 175.919 175.328 -0.049 0.000 1.033 42 H CA 1.718 57.801 56.048 0.059 0.000 1.307 42 H CB -0.825 29.067 29.762 0.217 0.000 1.401 42 H HN 0.672 nan 8.280 nan 0.000 0.555 43 D N 1.509 121.401 120.400 -0.846 0.000 2.154 43 D HA -0.267 9.938 4.640 9.276 0.000 0.190 43 D C 1.935 178.128 176.300 -0.179 0.000 1.003 43 D CA 2.357 55.996 54.000 -0.602 0.000 0.849 43 D CB -0.776 39.851 40.800 -0.288 0.000 0.942 43 D HN 0.715 nan 8.370 nan 0.000 0.446 44 Y N 0.019 120.261 120.300 -0.096 0.000 2.651 44 Y HA 0.067 10.179 4.550 9.269 0.000 0.296 44 Y C 1.261 177.343 175.900 0.303 0.000 1.150 44 Y CA 0.504 58.663 58.100 0.100 0.000 1.348 44 Y CB -0.491 37.967 38.460 -0.004 0.000 0.983 44 Y HN 0.032 nan 8.280 nan 0.000 0.555 45 L N 0.200 121.227 121.223 -0.327 0.000 2.607 45 L HA 0.127 10.033 4.340 9.276 0.000 0.228 45 L C 1.728 178.582 176.870 -0.027 0.000 1.123 45 L CA -0.074 54.639 54.840 -0.213 0.000 0.890 45 L CB -0.080 41.886 42.059 -0.155 0.000 1.103 45 L HN 0.312 nan 8.230 nan 0.000 0.468 46 L N 0.029 121.165 121.223 -0.146 0.000 2.261 46 L HA -0.209 9.697 4.340 9.276 0.000 0.216 46 L C 2.688 179.482 176.870 -0.128 0.000 1.114 46 L CA 1.462 56.135 54.840 -0.278 0.000 0.777 46 L CB -0.536 41.414 42.059 -0.181 0.000 0.910 46 L HN 0.435 nan 8.230 nan 0.000 0.440 47 S N -0.390 115.097 115.700 -0.356 0.000 2.469 47 S HA -0.133 9.903 4.470 9.276 0.000 0.238 47 S C 1.689 176.144 174.600 -0.242 0.000 0.998 47 S CA 0.655 58.509 58.200 -0.577 0.000 0.957 47 S CB -0.393 61.918 63.200 -1.482 0.000 0.764 47 S HN 0.278 nan 8.310 nan 0.000 0.514 48 L N 1.422 122.615 121.223 -0.049 0.000 2.465 48 L HA 0.254 10.160 4.340 9.276 0.000 0.224 48 L C 2.567 179.536 176.870 0.165 0.000 1.145 48 L CA 0.831 55.724 54.840 0.089 0.000 0.834 48 L CB -0.734 41.416 42.059 0.152 0.000 0.944 48 L HN 0.314 nan 8.230 nan 0.000 0.451 49 R N -0.073 120.577 120.500 0.249 0.000 2.159 49 R HA -0.181 9.725 4.340 9.276 0.000 0.237 49 R C 1.423 177.784 176.300 0.102 0.000 1.131 49 R CA 1.232 57.477 56.100 0.241 0.000 0.982 49 R CB -0.092 30.332 30.300 0.207 0.000 0.868 49 R HN 0.340 nan 8.270 nan 0.000 0.453 50 D N 0.435 120.863 120.400 0.046 0.000 2.228 50 D HA -0.217 9.989 4.640 9.276 0.000 0.203 50 D C 1.566 177.872 176.300 0.010 0.000 0.988 50 D CA 1.271 55.282 54.000 0.017 0.000 0.864 50 D CB -0.122 40.672 40.800 -0.009 0.000 0.928 50 D HN 0.367 nan 8.370 nan 0.000 0.469 51 M N 0.375 119.979 119.600 0.006 0.000 2.632 51 M HA -0.092 9.953 4.480 9.276 0.000 0.256 51 M C 1.867 178.156 176.300 -0.018 0.000 1.080 51 M CA 1.026 56.313 55.300 -0.021 0.000 1.084 51 M CB -0.319 32.252 32.600 -0.047 0.000 1.439 51 M HN 0.087 nan 8.290 nan 0.000 0.509 52 T N -1.824 112.735 114.554 0.009 0.000 2.915 52 T HA -0.104 9.812 4.350 9.276 0.000 0.269 52 T C 1.556 176.257 174.700 0.003 0.000 1.071 52 T CA 0.861 62.968 62.100 0.012 0.000 1.132 52 T CB -0.280 68.612 68.868 0.041 0.000 0.878 52 T HN 0.413 nan 8.240 nan 0.000 0.479 53 K N 0.947 121.349 120.400 0.003 0.000 2.362 53 K HA 0.005 9.891 4.320 9.276 0.000 0.200 53 K C 1.453 178.045 176.600 -0.014 0.000 1.046 53 K CA 0.800 57.087 56.287 -0.001 0.000 0.952 53 K CB 0.086 32.586 32.500 0.001 0.000 0.753 53 K HN 0.381 nan 8.250 nan 0.000 0.466 54 E N -0.293 119.892 120.200 -0.025 0.000 2.465 54 E HA 0.083 9.999 4.350 9.276 0.000 0.195 54 E C 0.737 177.310 176.600 -0.045 0.000 1.028 54 E CA 0.151 56.528 56.400 -0.039 0.000 0.899 54 E CB 0.820 30.487 29.700 -0.055 0.000 1.032 54 E HN 0.399 nan 8.360 nan 0.000 0.468 55 G N 1.655 110.435 108.800 -0.033 0.000 2.136 55 G HA2 -0.272 9.254 3.960 9.276 0.000 0.242 55 G HA3 -0.272 9.254 3.960 9.276 0.000 0.242 55 G C 0.188 175.061 174.900 -0.045 0.000 0.989 55 G CA -0.036 45.044 45.100 -0.033 0.000 0.682 55 G HN 0.292 nan 8.290 nan 0.000 0.522 56 I N 1.884 122.422 120.570 -0.052 0.000 2.354 56 I HA 0.269 10.005 4.170 9.276 0.000 0.286 56 I C 0.471 176.557 176.117 -0.051 0.000 1.007 56 I CA -0.626 60.631 61.300 -0.071 0.000 1.167 56 I CB 1.582 39.517 38.000 -0.108 0.000 1.320 56 I HN -0.021 nan 8.210 nan 0.000 0.458 57 T N 5.981 120.505 114.554 -0.050 0.000 2.834 57 T HA 0.249 10.165 4.350 9.276 0.000 0.298 57 T C 0.081 174.744 174.700 -0.061 0.000 0.966 57 T CA -0.154 61.930 62.100 -0.026 0.000 1.141 57 T CB 0.812 69.673 68.868 -0.011 0.000 0.905 57 T HN 0.192 nan 8.240 nan 0.000 0.535 58 V N 5.388 125.270 119.914 -0.053 0.000 2.384 58 V HA 0.428 10.114 4.120 9.276 0.000 0.287 58 V C -0.228 175.731 176.094 -0.224 0.000 1.020 58 V CA -0.936 61.244 62.300 -0.201 0.000 0.850 58 V CB 1.466 33.118 31.823 -0.284 0.000 0.987 58 V HN 0.638 nan 8.190 nan 0.000 0.436 59 L N 6.133 127.219 121.223 -0.228 0.000 2.282 59 L HA 0.699 10.605 4.340 9.276 0.000 0.288 59 L C -1.054 175.686 176.870 -0.217 0.000 1.033 59 L CA 0.301 55.099 54.840 -0.069 0.000 0.807 59 L CB 0.734 42.876 42.059 0.137 0.000 1.209 59 L HN 0.433 nan 8.230 nan 0.000 0.423 60 F N 5.485 125.535 119.950 0.166 0.000 2.522 60 F HA 0.688 10.778 4.527 9.270 0.000 0.324 60 F C -0.547 175.371 175.800 0.197 0.000 1.077 60 F CA -0.366 57.734 58.000 0.167 0.000 0.944 60 F CB 1.677 40.759 39.000 0.137 0.000 1.175 60 F HN 0.522 nan 8.300 nan 0.000 0.468 61 Y N -1.183 119.268 120.300 0.251 0.000 2.592 61 Y HA 0.564 10.680 4.550 9.276 0.000 0.334 61 Y C -2.013 174.091 175.900 0.341 0.000 1.136 61 Y CA -1.758 56.454 58.100 0.187 0.000 1.042 61 Y CB 0.933 39.464 38.460 0.118 0.000 1.325 61 Y HN 0.390 nan 8.280 nan 0.000 0.457 62 D N 3.155 123.782 120.400 0.377 0.000 2.317 62 D HA 0.251 10.457 4.640 9.276 0.000 0.234 62 D C -0.505 175.971 176.300 0.294 0.000 1.112 62 D CA -0.130 54.060 54.000 0.318 0.000 0.840 62 D CB 1.562 42.516 40.800 0.258 0.000 1.078 62 D HN 0.663 nan 8.370 nan 0.000 0.486 63 Q N 0.896 120.814 119.800 0.196 0.000 2.535 63 Q HA 0.193 10.099 4.340 9.276 0.000 0.228 63 Q C 0.237 176.298 176.000 0.101 0.000 1.062 63 Q CA -0.532 55.324 55.803 0.088 0.000 0.967 63 Q CB 0.327 28.919 28.738 -0.244 0.000 1.273 63 Q HN 0.487 nan 8.270 nan 0.000 0.554 64 F N -0.749 119.340 119.950 0.231 0.000 2.635 64 F HA 0.178 10.272 4.527 9.278 0.000 0.379 64 F C 1.346 177.184 175.800 0.063 0.000 1.094 64 F CA 0.143 58.259 58.000 0.194 0.000 1.300 64 F CB -0.416 38.760 39.000 0.293 0.000 1.035 64 F HN 0.724 nan 8.300 nan 0.000 0.581 65 G N 1.601 110.543 108.800 0.237 0.000 2.186 65 G HA2 -0.322 9.204 3.960 9.276 0.000 0.266 65 G HA3 -0.322 9.204 3.960 9.276 0.000 0.266 65 G C -0.067 174.820 174.900 -0.022 0.000 0.982 65 G CA 0.153 45.313 45.100 0.100 0.000 0.670 65 G HN 1.008 nan 8.290 nan 0.000 0.533 66 C N -0.418 118.854 119.300 -0.047 0.000 2.454 66 C HA 0.863 10.888 4.460 9.276 0.000 0.336 66 C C 1.926 176.796 174.990 -0.201 0.000 1.189 66 C CA 0.205 59.152 59.018 -0.118 0.000 1.877 66 C CB 0.841 28.520 27.740 -0.100 0.000 2.348 66 C HN 1.813 nan 8.230 nan 0.000 0.508 67 G N 2.616 111.135 108.800 -0.468 0.000 2.690 67 G HA2 -0.330 9.196 3.960 9.276 0.000 0.334 67 G HA3 -0.330 9.196 3.960 9.276 0.000 0.334 67 G C 0.868 175.357 174.900 -0.686 0.000 1.250 67 G CA 1.142 45.559 45.100 -1.137 0.000 0.994 67 G HN 0.821 nan 8.290 nan 0.000 0.549 68 R N 0.834 121.066 120.500 -0.448 0.000 2.297 68 R HA 0.354 10.260 4.340 9.276 0.000 0.197 68 R C 1.051 177.431 176.300 0.133 0.000 0.943 68 R CA 0.535 56.524 56.100 -0.184 0.000 1.038 68 R CB 0.171 30.221 30.300 -0.417 0.000 0.957 68 R HN 0.281 nan 8.270 nan 0.000 0.484 69 S N 1.305 117.118 115.700 0.187 0.000 2.617 69 S HA 0.052 10.088 4.470 9.276 0.000 0.269 69 S C 0.093 174.863 174.600 0.284 0.000 1.292 69 S CA -0.750 57.648 58.200 0.332 0.000 1.010 69 S CB 1.162 64.545 63.200 0.304 0.000 0.944 69 S HN 0.275 nan 8.310 nan 0.000 0.536 70 E N 1.101 121.494 120.200 0.322 0.000 2.349 70 E HA 0.215 10.131 4.350 9.276 0.000 0.262 70 E C -0.421 176.339 176.600 0.268 0.000 1.088 70 E CA -0.616 55.952 56.400 0.280 0.000 0.899 70 E CB 0.640 30.515 29.700 0.292 0.000 1.044 70 E HN 0.599 nan 8.360 nan 0.000 0.420 71 E N 2.997 123.347 120.200 0.250 0.000 2.227 71 E HA 0.258 10.174 4.350 9.276 0.000 0.282 71 E C -2.011 174.758 176.600 0.283 0.000 1.015 71 E CA -2.305 54.276 56.400 0.301 0.000 0.823 71 E CB 1.023 30.902 29.700 0.298 0.000 1.081 71 E HN 0.465 nan 8.360 nan 0.000 0.396 72 P HA 0.175 nan 4.420 nan 0.000 0.297 72 P C -0.811 176.551 177.300 0.104 0.000 1.307 72 P CA -0.526 62.664 63.100 0.149 0.000 0.773 72 P CB 0.628 32.328 31.700 -0.001 0.000 1.265 73 D N -0.858 119.509 120.400 -0.055 0.000 2.443 73 D HA -0.039 10.167 4.640 9.276 0.000 0.239 73 D C 1.407 177.503 176.300 -0.340 0.000 1.136 73 D CA 0.371 54.281 54.000 -0.151 0.000 0.879 73 D CB 0.515 41.230 40.800 -0.141 0.000 1.195 73 D HN 0.190 nan 8.370 nan 0.000 0.443 74 Q N 1.074 120.515 119.800 -0.597 0.000 2.297 74 Q HA -0.169 9.737 4.340 9.276 0.000 0.208 74 Q C 1.805 177.461 176.000 -0.572 0.000 0.981 74 Q CA 1.244 56.358 55.803 -1.147 0.000 0.876 74 Q CB -0.086 28.133 28.738 -0.864 0.000 0.921 74 Q HN 0.641 nan 8.270 nan 0.000 0.446 75 S N 0.204 115.710 115.700 -0.324 0.000 2.474 75 S HA -0.092 9.943 4.470 9.276 0.000 0.235 75 S C 1.374 175.867 174.600 -0.177 0.000 0.997 75 S CA 0.749 58.836 58.200 -0.188 0.000 0.949 75 S CB 0.041 63.158 63.200 -0.138 0.000 0.766 75 S HN 0.248 nan 8.310 nan 0.000 0.517 76 K N 0.273 120.505 120.400 -0.279 0.000 2.387 76 K HA 0.292 10.178 4.320 9.276 0.000 0.198 76 K C -0.416 175.981 176.600 -0.338 0.000 1.022 76 K CA -0.217 55.765 56.287 -0.508 0.000 1.128 76 K CB -0.001 31.816 32.500 -1.138 0.000 0.853 76 K HN 0.454 nan 8.250 nan 0.000 0.523 77 F N 2.773 122.569 119.950 -0.256 0.000 2.662 77 F HA -0.008 10.086 4.527 9.278 0.000 0.365 77 F C 0.776 176.647 175.800 0.118 0.000 1.222 77 F CA -0.328 57.696 58.000 0.040 0.000 1.315 77 F CB -0.178 38.894 39.000 0.120 0.000 1.711 77 F HN -0.015 nan 8.300 nan 0.000 0.651 78 T N -3.026 111.693 114.554 0.275 0.000 2.896 78 T HA 0.428 10.343 4.350 9.276 0.000 0.297 78 T C 0.832 175.744 174.700 0.354 0.000 1.108 78 T CA -0.764 61.501 62.100 0.275 0.000 1.004 78 T CB 1.657 70.645 68.868 0.201 0.000 1.159 78 T HN 0.198 nan 8.240 nan 0.000 0.499 79 I N 0.606 121.329 120.570 0.254 0.000 2.394 79 I HA -0.078 9.658 4.170 9.276 0.000 0.251 79 I C 1.804 178.066 176.117 0.242 0.000 1.136 79 I CA 1.045 62.468 61.300 0.206 0.000 1.425 79 I CB -0.220 37.730 38.000 -0.083 0.000 1.079 79 I HN 0.675 nan 8.210 nan 0.000 0.425 80 D N 0.179 120.725 120.400 0.244 0.000 2.144 80 D HA -0.233 9.973 4.640 9.276 0.000 0.199 80 D C 1.909 178.335 176.300 0.210 0.000 0.984 80 D CA 1.356 55.483 54.000 0.212 0.000 0.834 80 D CB -0.271 40.642 40.800 0.187 0.000 0.955 80 D HN 0.373 nan 8.370 nan 0.000 0.465 81 Y N 1.268 121.622 120.300 0.090 0.000 2.263 81 Y HA -0.028 10.087 4.550 9.276 0.000 0.292 81 Y C 2.313 178.275 175.900 0.104 0.000 1.130 81 Y CA 1.783 59.891 58.100 0.013 0.000 1.179 81 Y CB -0.371 37.985 38.460 -0.174 0.000 0.998 81 Y HN -0.050 nan 8.280 nan 0.000 0.532 82 G N -0.457 108.557 108.800 0.357 0.000 2.422 82 G HA2 -0.236 9.290 3.960 9.276 0.000 0.218 82 G HA3 -0.236 9.290 3.960 9.276 0.000 0.218 82 G C 1.685 176.726 174.900 0.236 0.000 1.146 82 G CA 1.329 46.702 45.100 0.454 0.000 0.769 82 G HN 0.356 nan 8.290 nan 0.000 0.547 83 V N 0.814 120.861 119.914 0.221 0.000 2.295 83 V HA -0.134 9.552 4.120 9.276 0.000 0.246 83 V C 2.821 179.060 176.094 0.241 0.000 1.049 83 V CA 2.018 64.489 62.300 0.286 0.000 1.024 83 V CB -0.312 31.669 31.823 0.264 0.000 0.648 83 V HN 0.296 nan 8.190 nan 0.000 0.447 84 E N -0.123 120.136 120.200 0.098 0.000 2.153 84 E HA -0.237 9.679 4.350 9.276 0.000 0.194 84 E C 2.136 178.661 176.600 -0.126 0.000 0.988 84 E CA 1.293 57.697 56.400 0.007 0.000 0.811 84 E CB -0.228 29.432 29.700 -0.067 0.000 0.746 84 E HN 0.777 nan 8.360 nan 0.000 0.466 85 E N 0.771 120.846 120.200 -0.208 0.000 2.051 85 E HA -0.171 9.745 4.350 9.276 0.000 0.192 85 E C 2.010 178.515 176.600 -0.157 0.000 0.991 85 E CA 1.163 57.441 56.400 -0.203 0.000 0.799 85 E CB -0.034 29.603 29.700 -0.105 0.000 0.748 85 E HN 0.167 nan 8.360 nan 0.000 0.449 86 A N 1.019 123.804 122.820 -0.058 0.000 1.883 86 A HA -0.250 9.636 4.320 9.276 0.000 0.217 86 A C 2.086 179.575 177.584 -0.159 0.000 1.186 86 A CA 1.940 53.887 52.037 -0.149 0.000 0.624 86 A CB -0.700 18.288 19.000 -0.020 0.000 0.822 86 A HN 0.376 nan 8.150 nan 0.000 0.444 87 E N 0.415 120.612 120.200 -0.005 0.000 2.110 87 E HA -0.045 9.870 4.350 9.276 0.000 0.193 87 E C 1.918 178.350 176.600 -0.281 0.000 0.988 87 E CA 1.639 57.944 56.400 -0.159 0.000 0.804 87 E CB -0.511 28.867 29.700 -0.537 0.000 0.745 87 E HN 0.453 nan 8.360 nan 0.000 0.458 88 A N 0.396 123.067 122.820 -0.249 0.000 1.898 88 A HA -0.089 9.797 4.320 9.276 0.000 0.216 88 A C 2.182 179.585 177.584 -0.301 0.000 1.181 88 A CA 1.434 53.320 52.037 -0.252 0.000 0.620 88 A CB -0.743 18.127 19.000 -0.216 0.000 0.819 88 A HN 0.385 nan 8.150 nan 0.000 0.442 89 L N -0.117 120.893 121.223 -0.354 0.000 2.056 89 L HA -0.081 9.825 4.340 9.276 0.000 0.207 89 L C 2.435 179.015 176.870 -0.483 0.000 1.078 89 L CA 2.221 56.780 54.840 -0.469 0.000 0.749 89 L CB -0.637 41.051 42.059 -0.617 0.000 0.901 89 L HN 0.467 nan 8.230 nan 0.000 0.433 90 R N -1.030 119.250 120.500 -0.367 0.000 2.080 90 R HA -0.195 9.711 4.340 9.276 0.000 0.236 90 R C 2.474 178.627 176.300 -0.245 0.000 1.137 90 R CA 1.850 57.815 56.100 -0.226 0.000 0.943 90 R CB -0.630 29.593 30.300 -0.128 0.000 0.846 90 R HN 0.517 nan 8.270 nan 0.000 0.431 91 S N 0.525 116.059 115.700 -0.277 0.000 2.370 91 S HA -0.171 9.865 4.470 9.276 0.000 0.226 91 S C 2.013 176.464 174.600 -0.249 0.000 1.033 91 S CA 1.524 59.575 58.200 -0.248 0.000 1.011 91 S CB -0.279 62.765 63.200 -0.259 0.000 0.852 91 S HN 0.313 nan 8.310 nan 0.000 0.457 92 K N 0.671 120.889 120.400 -0.303 0.000 2.057 92 K HA -0.035 9.851 4.320 9.276 0.000 0.207 92 K C 2.041 178.414 176.600 -0.378 0.000 1.049 92 K CA 1.516 57.621 56.287 -0.303 0.000 0.931 92 K CB -0.398 31.911 32.500 -0.319 0.000 0.714 92 K HN 0.508 nan 8.250 nan 0.000 0.440 93 L N -0.989 119.876 121.223 -0.596 0.000 2.298 93 L HA 0.038 9.944 4.340 9.276 0.000 0.209 93 L C 1.265 177.680 176.870 -0.759 0.000 1.084 93 L CA 0.349 54.691 54.840 -0.830 0.000 0.816 93 L CB 0.008 41.249 42.059 -1.363 0.000 0.967 93 L HN -0.005 nan 8.230 nan 0.000 0.460 94 F N -0.716 119.131 119.950 -0.170 0.000 2.706 94 F HA 0.447 10.540 4.527 9.277 0.000 0.313 94 F C 1.647 177.378 175.800 -0.114 0.000 1.096 94 F CA -0.010 57.913 58.000 -0.128 0.000 1.219 94 F CB -0.344 38.578 39.000 -0.129 0.000 1.051 94 F HN 0.065 nan 8.300 nan 0.000 0.568 95 G N 1.709 110.499 108.800 -0.016 0.000 2.602 95 G HA2 -0.375 9.151 3.960 9.276 0.000 0.310 95 G HA3 -0.375 9.151 3.960 9.276 0.000 0.310 95 G C 0.966 175.846 174.900 -0.034 0.000 1.183 95 G CA 0.695 45.773 45.100 -0.038 0.000 0.979 95 G HN 0.283 nan 8.290 nan 0.000 0.545 96 N N 2.005 120.704 118.700 -0.002 0.000 2.203 96 N HA 0.132 10.438 4.740 9.276 0.000 0.207 96 N C 0.642 176.175 175.510 0.038 0.000 1.130 96 N CA 0.580 53.642 53.050 0.019 0.000 0.861 96 N CB 0.741 39.245 38.487 0.029 0.000 1.005 96 N HN 0.759 nan 8.380 nan 0.000 0.507 97 E N 1.693 121.910 120.200 0.028 0.000 2.392 97 E HA 0.021 9.936 4.350 9.276 0.000 0.264 97 E C -0.297 176.292 176.600 -0.019 0.000 1.024 97 E CA -0.035 56.365 56.400 0.000 0.000 0.903 97 E CB 0.779 30.471 29.700 -0.013 0.000 0.963 97 E HN -0.060 nan 8.360 nan 0.000 0.432 98 K N 2.633 123.004 120.400 -0.048 0.000 2.270 98 K HA 0.203 10.089 4.320 9.276 0.000 0.276 98 K C -0.064 176.425 176.600 -0.186 0.000 1.023 98 K CA -0.348 55.891 56.287 -0.081 0.000 0.955 98 K CB 1.327 33.760 32.500 -0.112 0.000 0.975 98 K HN 0.425 nan 8.250 nan 0.000 0.471 99 V N -0.365 119.425 119.914 -0.207 0.000 3.156 99 V HA 0.611 10.297 4.120 9.276 0.000 0.311 99 V C -0.829 175.070 176.094 -0.324 0.000 1.208 99 V CA -1.116 61.023 62.300 -0.268 0.000 1.063 99 V CB 1.124 32.777 31.823 -0.283 0.000 1.098 99 V HN 0.510 nan 8.190 nan 0.000 0.452 100 F N 0.940 120.823 119.950 -0.112 0.000 2.432 100 F HA 0.826 10.923 4.527 9.284 0.000 0.329 100 F C -0.213 175.551 175.800 -0.059 0.000 1.076 100 F CA -0.585 57.388 58.000 -0.044 0.000 1.018 100 F CB 1.853 40.836 39.000 -0.028 0.000 1.201 100 F HN 0.516 nan 8.300 nan 0.000 0.489 101 L N 4.798 126.116 121.223 0.159 0.000 2.409 101 L HA 0.573 10.479 4.340 9.276 0.000 0.272 101 L C -1.191 175.723 176.870 0.072 0.000 0.980 101 L CA -0.590 54.274 54.840 0.039 0.000 0.826 101 L CB 1.561 43.588 42.059 -0.054 0.000 1.268 101 L HN 0.608 nan 8.230 nan 0.000 0.407 102 M N 4.082 123.699 119.600 0.029 0.000 2.465 102 M HA 0.807 10.853 4.480 9.276 0.000 0.316 102 M C -0.898 175.405 176.300 0.005 0.000 1.121 102 M CA -0.325 54.992 55.300 0.027 0.000 0.934 102 M CB 1.631 34.243 32.600 0.020 0.000 1.692 102 M HN 0.745 nan 8.290 nan 0.000 0.444 103 G N 1.634 110.444 108.800 0.016 0.000 2.620 103 G HA2 0.577 10.102 3.960 9.276 0.000 0.301 103 G HA3 0.577 10.102 3.960 9.276 0.000 0.301 103 G C -1.886 173.036 174.900 0.036 0.000 1.347 103 G CA -0.455 44.647 45.100 0.004 0.000 0.971 103 G HN 0.737 nan 8.290 nan 0.000 0.488 104 S N 1.099 116.837 115.700 0.063 0.000 2.502 104 S HA 0.681 10.717 4.470 9.276 0.000 0.304 104 S C 0.683 175.413 174.600 0.217 0.000 1.097 104 S CA 0.823 59.094 58.200 0.118 0.000 1.045 104 S CB 1.279 64.572 63.200 0.155 0.000 1.019 104 S HN 2.260 nan 8.310 nan 0.000 0.481 105 S N 3.591 119.454 115.700 0.272 0.000 4.114 105 S HA -0.361 9.675 4.470 9.276 0.000 0.618 105 S C 0.920 175.649 174.600 0.215 0.000 1.937 105 S CA 1.708 60.113 58.200 0.342 0.000 4.228 105 S CB -2.062 61.396 63.200 0.430 0.000 0.216 105 S HN 1.728 nan 8.310 nan 0.000 0.528 106 Y N 2.237 122.594 120.300 0.095 0.000 2.256 106 Y HA 0.048 10.164 4.550 9.276 0.000 0.288 106 Y C 2.362 178.253 175.900 -0.015 0.000 1.155 106 Y CA 2.502 60.603 58.100 0.003 0.000 1.203 106 Y CB -1.113 37.328 38.460 -0.031 0.000 0.980 106 Y HN 0.560 nan 8.280 nan 0.000 0.530 107 G N -0.300 108.455 108.800 -0.075 0.000 2.448 107 G HA2 -0.231 9.294 3.960 9.276 0.000 0.219 107 G HA3 -0.231 9.294 3.960 9.276 0.000 0.219 107 G C 1.783 176.589 174.900 -0.156 0.000 1.127 107 G CA 0.700 45.683 45.100 -0.195 0.000 0.766 107 G HN 0.617 nan 8.290 nan 0.000 0.552 108 G N 0.849 109.620 108.800 -0.048 0.000 2.403 108 G HA2 0.130 9.656 3.960 9.276 0.000 0.216 108 G HA3 0.130 9.656 3.960 9.276 0.000 0.216 108 G C 1.988 176.892 174.900 0.007 0.000 1.154 108 G CA 1.322 46.428 45.100 0.011 0.000 0.784 108 G HN 0.572 nan 8.290 nan 0.000 0.538 109 A N 0.446 123.232 122.820 -0.058 0.000 1.898 109 A HA 0.116 10.002 4.320 9.276 0.000 0.216 109 A C 2.315 179.832 177.584 -0.111 0.000 1.181 109 A CA 1.530 53.568 52.037 0.002 0.000 0.620 109 A CB -0.402 18.474 19.000 -0.207 0.000 0.819 109 A HN 0.403 nan 8.150 nan 0.000 0.442 110 L N -0.203 120.784 121.223 -0.393 0.000 2.046 110 L HA -0.038 9.868 4.340 9.276 0.000 0.208 110 L C 2.640 179.506 176.870 -0.006 0.000 1.077 110 L CA 2.125 56.791 54.840 -0.289 0.000 0.747 110 L CB -0.723 41.051 42.059 -0.475 0.000 0.896 110 L HN 0.331 nan 8.230 nan 0.000 0.432 111 A N -0.638 122.179 122.820 -0.006 0.000 1.933 111 A HA -0.152 9.734 4.320 9.276 0.000 0.218 111 A C 2.258 179.952 177.584 0.183 0.000 1.175 111 A CA 1.878 53.970 52.037 0.092 0.000 0.628 111 A CB -0.834 18.191 19.000 0.042 0.000 0.814 111 A HN 0.497 nan 8.150 nan 0.000 0.444 112 L N -0.830 120.488 121.223 0.158 0.000 2.017 112 L HA -0.199 9.707 4.340 9.276 0.000 0.208 112 L C 3.117 180.108 176.870 0.202 0.000 1.073 112 L CA 1.117 56.065 54.840 0.179 0.000 0.745 112 L CB -0.546 41.630 42.059 0.195 0.000 0.894 112 L HN 0.436 nan 8.230 nan 0.000 0.432 113 A N -0.798 122.173 122.820 0.251 0.000 1.902 113 A HA -0.290 9.595 4.320 9.276 0.000 0.217 113 A C 2.190 179.884 177.584 0.183 0.000 1.181 113 A CA 1.594 53.778 52.037 0.246 0.000 0.623 113 A CB -0.906 18.284 19.000 0.316 0.000 0.818 113 A HN 0.490 nan 8.150 nan 0.000 0.443 114 Y N 0.594 120.967 120.300 0.122 0.000 2.145 114 Y HA -0.127 9.989 4.550 9.278 0.000 0.286 114 Y C 2.649 178.636 175.900 0.145 0.000 1.145 114 Y CA 1.594 59.791 58.100 0.161 0.000 1.148 114 Y CB -0.470 38.081 38.460 0.151 0.000 0.981 114 Y HN 0.308 nan 8.280 nan 0.000 0.507 115 A N -0.523 122.457 122.820 0.267 0.000 1.940 115 A HA -0.176 9.710 4.320 9.276 0.000 0.219 115 A C 2.315 179.902 177.584 0.006 0.000 1.176 115 A CA 1.951 54.082 52.037 0.157 0.000 0.631 115 A CB -1.374 17.731 19.000 0.174 0.000 0.814 115 A HN 0.375 nan 8.150 nan 0.000 0.446 116 V N -0.075 119.839 119.914 -0.000 0.000 2.332 116 V HA -0.267 9.419 4.120 9.276 0.000 0.248 116 V C 2.523 178.529 176.094 -0.147 0.000 1.055 116 V CA 2.521 64.791 62.300 -0.050 0.000 1.038 116 V CB -0.496 31.315 31.823 -0.020 0.000 0.651 116 V HN 0.705 nan 8.190 nan 0.000 0.450 117 K N -1.823 118.418 120.400 -0.264 0.000 2.276 117 K HA 0.011 9.897 4.320 9.276 0.000 0.198 117 K C 1.073 177.278 176.600 -0.658 0.000 1.052 117 K CA 0.556 56.541 56.287 -0.503 0.000 0.984 117 K CB 0.332 32.411 32.500 -0.701 0.000 0.836 117 K HN 0.483 nan 8.250 nan 0.000 0.490 118 Y N 1.319 121.405 120.300 -0.357 0.000 2.706 118 Y HA 0.128 10.243 4.550 9.275 0.000 0.255 118 Y C 1.245 177.019 175.900 -0.211 0.000 1.163 118 Y CA -0.598 57.280 58.100 -0.371 0.000 1.174 118 Y CB 0.415 38.444 38.460 -0.717 0.000 1.200 118 Y HN 0.140 nan 8.280 nan 0.000 0.544 119 Q N -0.766 119.020 119.800 -0.025 0.000 2.368 119 Q HA -0.199 9.707 4.340 9.276 0.000 0.210 119 Q C 0.428 176.422 176.000 -0.011 0.000 0.982 119 Q CA 1.852 57.675 55.803 0.034 0.000 0.884 119 Q CB -0.106 28.637 28.738 0.008 0.000 0.933 119 Q HN 0.226 nan 8.270 nan 0.000 0.460 120 D N 0.537 120.875 120.400 -0.102 0.000 2.310 120 D HA -0.110 10.096 4.640 9.276 0.000 0.212 120 D C 1.075 177.267 176.300 -0.180 0.000 0.965 120 D CA 0.816 54.712 54.000 -0.174 0.000 0.879 120 D CB -0.026 40.619 40.800 -0.258 0.000 0.921 120 D HN 0.468 nan 8.370 nan 0.000 0.510 121 H N -0.593 118.507 119.070 0.050 0.000 2.539 121 H HA 0.242 10.363 4.556 9.276 0.000 0.269 121 H C 0.400 175.737 175.328 0.016 0.000 0.980 121 H CA 0.112 56.186 56.048 0.043 0.000 1.152 121 H CB 0.796 30.614 29.762 0.093 0.000 1.407 121 H HN 0.094 nan 8.280 nan 0.000 0.564 122 L N 0.398 121.672 121.223 0.084 0.000 2.346 122 L HA 0.312 10.218 4.340 9.276 0.000 0.274 122 L C 1.057 177.807 176.870 -0.199 0.000 1.007 122 L CA -0.544 54.273 54.840 -0.038 0.000 0.818 122 L CB 2.507 44.606 42.059 0.067 0.000 1.284 122 L HN -0.169 nan 8.230 nan 0.000 0.424 123 K N 1.209 121.320 120.400 -0.483 0.000 2.356 123 K HA 0.285 10.171 4.320 9.276 0.000 0.195 123 K C 0.521 176.798 176.600 -0.539 0.000 1.037 123 K CA 0.139 56.052 56.287 -0.624 0.000 1.014 123 K CB 0.796 32.648 32.500 -1.080 0.000 0.815 123 K HN 0.825 nan 8.250 nan 0.000 0.507 124 G N 0.869 109.428 108.800 -0.401 0.000 2.519 124 G HA2 0.407 9.932 3.960 9.276 0.000 0.292 124 G HA3 0.407 9.932 3.960 9.276 0.000 0.292 124 G C -2.492 172.586 174.900 0.297 0.000 1.507 124 G CA -0.802 44.365 45.100 0.111 0.000 0.806 124 G HN -0.020 nan 8.290 nan 0.000 0.523 125 L N 0.440 121.872 121.223 0.350 0.000 2.365 125 L HA 0.895 10.801 4.340 9.276 0.000 0.273 125 L C -1.007 175.947 176.870 0.139 0.000 1.000 125 L CA -0.917 54.057 54.840 0.224 0.000 0.819 125 L CB 1.661 43.809 42.059 0.147 0.000 1.284 125 L HN 0.486 nan 8.230 nan 0.000 0.418 126 I N 5.267 125.886 120.570 0.081 0.000 2.466 126 I HA 0.523 10.259 4.170 9.276 0.000 0.289 126 I C -1.073 175.043 176.117 -0.002 0.000 1.026 126 I CA -0.755 60.518 61.300 -0.045 0.000 1.078 126 I CB 2.102 40.076 38.000 -0.044 0.000 1.249 126 I HN 0.245 nan 8.210 nan 0.000 0.429 127 V N 4.610 124.517 119.914 -0.011 0.000 2.444 127 V HA 0.433 10.118 4.120 9.276 0.000 0.294 127 V C -0.296 175.824 176.094 0.044 0.000 1.022 127 V CA -0.400 61.920 62.300 0.033 0.000 0.850 127 V CB 1.789 33.643 31.823 0.052 0.000 0.992 127 V HN 0.738 nan 8.190 nan 0.000 0.426 128 S N 3.071 118.806 115.700 0.058 0.000 2.640 128 S HA 0.612 10.648 4.470 9.276 0.000 0.320 128 S C 0.781 175.397 174.600 0.026 0.000 1.097 128 S CA 0.084 58.317 58.200 0.055 0.000 1.092 128 S CB 1.296 64.543 63.200 0.080 0.000 0.988 128 S HN 1.524 nan 8.310 nan 0.000 0.470 129 G N 2.844 111.685 108.800 0.068 0.000 2.273 129 G HA2 -0.169 9.357 3.960 9.276 0.000 0.280 129 G HA3 -0.169 9.357 3.960 9.276 0.000 0.280 129 G C 0.382 175.418 174.900 0.228 0.000 1.047 129 G CA -0.009 45.191 45.100 0.165 0.000 0.869 129 G HN 0.997 nan 8.290 nan 0.000 0.502 130 G N -1.068 107.826 108.800 0.156 0.000 2.535 130 G HA2 0.958 10.484 3.960 9.276 0.000 0.303 130 G HA3 0.958 10.484 3.960 9.276 0.000 0.303 130 G C -0.198 174.799 174.900 0.161 0.000 1.237 130 G CA -0.371 44.820 45.100 0.152 0.000 0.986 130 G HN 1.587 nan 8.290 nan 0.000 0.494 131 L N -2.753 118.578 121.223 0.180 0.000 2.506 131 L HA 0.662 10.568 4.340 9.276 0.000 0.257 131 L C 0.519 177.556 176.870 0.279 0.000 0.964 131 L CA -0.513 54.450 54.840 0.205 0.000 0.836 131 L CB 2.012 44.201 42.059 0.217 0.000 1.384 131 L HN 0.497 nan 8.230 nan 0.000 0.410 132 S N -0.779 115.049 115.700 0.213 0.000 2.512 132 S HA 0.272 10.308 4.470 9.276 0.000 0.216 132 S C 0.598 175.227 174.600 0.048 0.000 1.006 132 S CA 0.380 58.674 58.200 0.156 0.000 0.915 132 S CB 0.145 63.373 63.200 0.047 0.000 0.824 132 S HN 0.836 nan 8.310 nan 0.000 0.497 133 S N 0.378 116.163 115.700 0.142 0.000 2.733 133 S HA 0.513 10.549 4.470 9.276 0.000 0.294 133 S C 0.589 175.312 174.600 0.205 0.000 1.149 133 S CA -0.618 57.646 58.200 0.107 0.000 1.034 133 S CB 1.490 64.711 63.200 0.036 0.000 1.015 133 S HN 0.054 nan 8.310 nan 0.000 0.486 134 V N 6.678 126.762 119.914 0.284 0.000 2.358 134 V HA 0.011 9.697 4.120 9.276 0.000 0.246 134 V C -1.007 175.180 176.094 0.156 0.000 1.047 134 V CA 1.397 63.845 62.300 0.246 0.000 1.035 134 V CB -1.329 30.666 31.823 0.286 0.000 0.658 134 V HN 0.620 nan 8.190 nan 0.000 0.452 135 P HA -0.170 nan 4.420 nan 0.000 0.215 135 P C 1.958 179.309 177.300 0.085 0.000 1.157 135 P CA 1.249 64.404 63.100 0.092 0.000 0.868 135 P CB -0.069 31.672 31.700 0.068 0.000 0.788 136 L N -0.800 120.472 121.223 0.082 0.000 2.046 136 L HA -0.145 9.761 4.340 9.276 0.000 0.208 136 L C 2.003 178.927 176.870 0.089 0.000 1.077 136 L CA 2.228 57.113 54.840 0.076 0.000 0.747 136 L CB -1.686 40.414 42.059 0.069 0.000 0.896 136 L HN -0.045 nan 8.230 nan 0.000 0.432 137 T N -1.156 113.463 114.554 0.109 0.000 2.720 137 T HA -0.174 9.742 4.350 9.276 0.000 0.268 137 T C 1.971 176.737 174.700 0.109 0.000 1.037 137 T CA 1.662 63.830 62.100 0.113 0.000 1.144 137 T CB -0.411 68.536 68.868 0.131 0.000 0.864 137 T HN 0.214 nan 8.240 nan 0.000 0.444 138 V N 1.360 121.337 119.914 0.106 0.000 2.358 138 V HA -0.151 9.535 4.120 9.276 0.000 0.246 138 V C 2.527 178.681 176.094 0.099 0.000 1.047 138 V CA 1.567 63.931 62.300 0.105 0.000 1.035 138 V CB -0.499 31.382 31.823 0.097 0.000 0.658 138 V HN 0.435 nan 8.190 nan 0.000 0.452 139 K N -0.237 120.215 120.400 0.086 0.000 2.032 139 K HA -0.219 9.667 4.320 9.276 0.000 0.209 139 K C 2.214 178.859 176.600 0.076 0.000 1.048 139 K CA 1.663 57.995 56.287 0.075 0.000 0.927 139 K CB -0.097 32.441 32.500 0.063 0.000 0.712 139 K HN 0.408 nan 8.250 nan 0.000 0.441 140 E N 0.383 120.630 120.200 0.077 0.000 2.077 140 E HA -0.181 9.735 4.350 9.276 0.000 0.193 140 E C 2.042 178.691 176.600 0.082 0.000 0.989 140 E CA 1.269 57.711 56.400 0.071 0.000 0.800 140 E CB -0.135 29.606 29.700 0.068 0.000 0.746 140 E HN 0.456 nan 8.360 nan 0.000 0.452 141 M N 0.403 120.072 119.600 0.116 0.000 2.229 141 M HA -0.133 9.913 4.480 9.276 0.000 0.264 141 M C 1.824 178.215 176.300 0.152 0.000 1.063 141 M CA 1.039 56.443 55.300 0.173 0.000 1.114 141 M CB -0.401 32.333 32.600 0.223 0.000 1.387 141 M HN 0.111 nan 8.290 nan 0.000 0.420 142 N N -0.040 118.731 118.700 0.117 0.000 2.166 142 N HA -0.188 10.118 4.740 9.276 0.000 0.186 142 N C 1.814 177.376 175.510 0.087 0.000 1.019 142 N CA 0.816 53.925 53.050 0.098 0.000 0.856 142 N CB -0.134 38.407 38.487 0.089 0.000 0.993 142 N HN 0.321 nan 8.380 nan 0.000 0.426 143 R N 1.297 121.843 120.500 0.078 0.000 2.115 143 R HA -0.012 9.894 4.340 9.276 0.000 0.226 143 R C 1.981 178.322 176.300 0.068 0.000 1.100 143 R CA 0.663 56.803 56.100 0.066 0.000 0.980 143 R CB -0.060 30.272 30.300 0.053 0.000 0.875 143 R HN 0.212 nan 8.270 nan 0.000 0.445 144 L N 0.418 121.679 121.223 0.062 0.000 2.093 144 L HA -0.158 9.747 4.340 9.276 0.000 0.208 144 L C 2.371 179.328 176.870 0.145 0.000 1.085 144 L CA 1.121 55.973 54.840 0.020 0.000 0.755 144 L CB -0.327 41.637 42.059 -0.158 0.000 0.904 144 L HN 0.241 nan 8.230 nan 0.000 0.435 145 I N -0.134 120.543 120.570 0.179 0.000 2.226 145 I HA -0.302 9.434 4.170 9.276 0.000 0.245 145 I C 2.117 178.308 176.117 0.124 0.000 1.100 145 I CA 1.270 62.657 61.300 0.146 0.000 1.374 145 I CB -0.390 37.624 38.000 0.024 0.000 1.057 145 I HN 0.283 nan 8.210 nan 0.000 0.413 146 D N 0.820 121.280 120.400 0.099 0.000 2.178 146 D HA -0.173 10.033 4.640 9.276 0.000 0.201 146 D C 1.778 178.135 176.300 0.096 0.000 0.980 146 D CA 1.200 55.251 54.000 0.086 0.000 0.842 146 D CB -0.208 40.634 40.800 0.070 0.000 0.948 146 D HN 0.515 nan 8.370 nan 0.000 0.472 147 E N -0.017 120.250 120.200 0.112 0.000 2.502 147 E HA -0.006 9.910 4.350 9.276 0.000 0.194 147 E C 0.363 177.057 176.600 0.157 0.000 1.062 147 E CA -0.315 56.158 56.400 0.122 0.000 0.867 147 E CB 0.335 30.110 29.700 0.125 0.000 0.888 147 E HN 0.090 nan 8.360 nan 0.000 0.510 148 L N 2.463 123.795 121.223 0.181 0.000 2.439 148 L HA 0.125 10.031 4.340 9.276 0.000 0.269 148 L C -2.040 174.929 176.870 0.166 0.000 1.179 148 L CA -2.112 52.866 54.840 0.230 0.000 0.828 148 L CB 0.150 42.373 42.059 0.274 0.000 1.106 148 L HN -0.124 nan 8.230 nan 0.000 0.467 149 P HA -0.034 nan 4.420 nan 0.000 0.264 149 P C 0.189 177.507 177.300 0.029 0.000 1.193 149 P CA 0.196 63.344 63.100 0.079 0.000 0.763 149 P CB 0.580 32.316 31.700 0.059 0.000 0.810 150 A N 5.163 127.983 122.820 0.001 0.000 1.935 150 A HA -0.325 9.561 4.320 9.276 0.000 0.224 150 A C 2.214 179.751 177.584 -0.079 0.000 1.324 150 A CA 2.698 54.721 52.037 -0.024 0.000 0.686 150 A CB -1.497 17.484 19.000 -0.032 0.000 0.837 150 A HN 0.656 nan 8.150 nan 0.000 0.481 151 K N -1.560 118.725 120.400 -0.191 0.000 2.015 151 K HA -0.244 9.642 4.320 9.276 0.000 0.216 151 K C 1.918 178.306 176.600 -0.353 0.000 1.052 151 K CA 2.375 58.450 56.287 -0.354 0.000 0.937 151 K CB -0.421 31.696 32.500 -0.638 0.000 0.719 151 K HN 0.639 nan 8.250 nan 0.000 0.446 152 Y N 0.107 120.345 120.300 -0.104 0.000 2.286 152 Y HA -0.050 10.068 4.550 9.279 0.000 0.293 152 Y C 2.640 178.545 175.900 0.009 0.000 1.124 152 Y CA 1.190 59.253 58.100 -0.061 0.000 1.178 152 Y CB -0.230 38.144 38.460 -0.143 0.000 1.010 152 Y HN 0.134 nan 8.280 nan 0.000 0.536 153 R N 0.902 121.488 120.500 0.142 0.000 2.083 153 R HA -0.194 9.712 4.340 9.276 0.000 0.237 153 R C 1.246 177.595 176.300 0.082 0.000 1.137 153 R CA 2.320 58.486 56.100 0.108 0.000 0.951 153 R CB -0.339 30.014 30.300 0.088 0.000 0.851 153 R HN 0.249 nan 8.270 nan 0.000 0.434 154 D N 0.255 120.683 120.400 0.047 0.000 2.144 154 D HA -0.108 10.098 4.640 9.276 0.000 0.199 154 D C 1.734 178.073 176.300 0.064 0.000 0.984 154 D CA 1.574 55.591 54.000 0.029 0.000 0.834 154 D CB -0.192 40.602 40.800 -0.010 0.000 0.955 154 D HN 0.419 nan 8.370 nan 0.000 0.465 155 A N 0.372 123.272 122.820 0.133 0.000 1.898 155 A HA -0.109 9.777 4.320 9.276 0.000 0.216 155 A C 2.300 180.146 177.584 0.437 0.000 1.181 155 A CA 0.839 53.066 52.037 0.316 0.000 0.620 155 A CB -0.670 18.525 19.000 0.325 0.000 0.819 155 A HN 0.189 nan 8.150 nan 0.000 0.442 156 I N -0.511 120.248 120.570 0.314 0.000 2.226 156 I HA -0.273 9.463 4.170 9.276 0.000 0.245 156 I C 2.455 178.781 176.117 0.349 0.000 1.100 156 I CA 1.593 63.122 61.300 0.381 0.000 1.374 156 I CB -0.278 37.781 38.000 0.097 0.000 1.057 156 I HN 0.314 nan 8.210 nan 0.000 0.413 157 K N 0.659 121.170 120.400 0.184 0.000 2.057 157 K HA -0.202 9.684 4.320 9.276 0.000 0.206 157 K C 2.162 178.799 176.600 0.061 0.000 1.050 157 K CA 1.177 57.534 56.287 0.117 0.000 0.935 157 K CB -0.140 32.398 32.500 0.064 0.000 0.715 157 K HN 0.217 nan 8.250 nan 0.000 0.439 158 K N 0.709 121.101 120.400 -0.013 0.000 1.967 158 K HA -0.159 9.727 4.320 9.276 0.000 0.212 158 K C 2.065 178.538 176.600 -0.212 0.000 1.044 158 K CA 1.597 57.769 56.287 -0.192 0.000 0.942 158 K CB -0.263 31.977 32.500 -0.434 0.000 0.726 158 K HN 0.103 nan 8.250 nan 0.000 0.440 159 Y N 0.275 120.596 120.300 0.035 0.000 2.333 159 Y HA -0.079 10.036 4.550 9.276 0.000 0.290 159 Y C 2.414 178.149 175.900 -0.275 0.000 1.144 159 Y CA 0.926 58.961 58.100 -0.108 0.000 1.228 159 Y CB -0.458 37.966 38.460 -0.061 0.000 0.985 159 Y HN 0.357 nan 8.280 nan 0.000 0.542 160 G N -1.105 107.733 108.800 0.064 0.000 2.408 160 G HA2 -0.215 9.311 3.960 9.276 0.000 0.217 160 G HA3 -0.215 9.311 3.960 9.276 0.000 0.217 160 G C 1.819 176.719 174.900 0.001 0.000 1.150 160 G CA 1.083 46.225 45.100 0.070 0.000 0.776 160 G HN 0.318 nan 8.290 nan 0.000 0.542 161 S N 0.578 116.279 115.700 0.001 0.000 2.447 161 S HA -0.074 9.962 4.470 9.276 0.000 0.233 161 S C 2.465 177.028 174.600 -0.061 0.000 1.006 161 S CA 1.417 59.609 58.200 -0.014 0.000 0.957 161 S CB -0.080 63.110 63.200 -0.016 0.000 0.773 161 S HN 0.599 nan 8.310 nan 0.000 0.507 162 S N -0.143 115.488 115.700 -0.116 0.000 2.540 162 S HA 0.417 10.452 4.470 9.276 0.000 0.218 162 S C 1.274 175.739 174.600 -0.224 0.000 0.977 162 S CA 0.386 58.509 58.200 -0.128 0.000 0.918 162 S CB 0.265 63.404 63.200 -0.101 0.000 0.806 162 S HN 0.619 nan 8.310 nan 0.000 0.496 163 G N 1.411 109.974 108.800 -0.395 0.000 2.221 163 G HA2 -0.245 9.281 3.960 9.276 0.000 0.265 163 G HA3 -0.245 9.281 3.960 9.276 0.000 0.265 163 G C 0.055 174.382 174.900 -0.956 0.000 1.041 163 G CA 0.206 44.820 45.100 -0.810 0.000 0.807 163 G HN 0.627 nan 8.290 nan 0.000 0.502 164 S N 0.186 115.454 115.700 -0.719 0.000 3.965 164 S HA 0.382 10.418 4.470 9.276 0.000 0.195 164 S C 1.069 175.326 174.600 -0.573 0.000 1.449 164 S CA -0.466 57.466 58.200 -0.447 0.000 0.965 164 S CB -0.193 62.934 63.200 -0.123 0.000 1.459 164 S HN 0.453 nan 8.310 nan 0.000 0.476 165 Y N 1.343 121.462 120.300 -0.301 0.000 2.680 165 Y HA -0.067 10.049 4.550 9.277 0.000 0.303 165 Y C 2.444 178.322 175.900 -0.037 0.000 1.166 165 Y CA 0.201 58.122 58.100 -0.300 0.000 1.344 165 Y CB -0.040 38.353 38.460 -0.112 0.000 1.002 165 Y HN 0.502 nan 8.280 nan 0.000 0.537 166 E N 0.740 120.954 120.200 0.022 0.000 2.400 166 E HA -0.065 9.851 4.350 9.276 0.000 0.195 166 E C -0.168 176.420 176.600 -0.021 0.000 1.012 166 E CA 0.002 56.420 56.400 0.030 0.000 0.875 166 E CB -0.670 29.033 29.700 0.006 0.000 0.859 166 E HN 0.392 nan 8.360 nan 0.000 0.498 167 N N 3.649 122.283 118.700 -0.110 0.000 2.412 167 N HA -0.041 10.265 4.740 9.276 0.000 0.258 167 N C -1.302 174.122 175.510 -0.144 0.000 1.236 167 N CA -0.649 52.253 53.050 -0.247 0.000 0.882 167 N CB 1.076 39.150 38.487 -0.689 0.000 1.066 167 N HN -0.165 nan 8.380 nan 0.000 0.465 168 P HA -0.191 nan 4.420 nan 0.000 0.215 168 P C 0.237 177.509 177.300 -0.047 0.000 1.153 168 P CA 1.583 64.645 63.100 -0.063 0.000 0.853 168 P CB 0.196 31.862 31.700 -0.056 0.000 0.788 169 E N -1.208 118.926 120.200 -0.110 0.000 2.106 169 E HA -0.201 9.715 4.350 9.276 0.000 0.192 169 E C 2.254 178.895 176.600 0.069 0.000 0.984 169 E CA 0.855 57.245 56.400 -0.017 0.000 0.806 169 E CB -0.660 29.053 29.700 0.021 0.000 0.750 169 E HN 0.263 nan 8.360 nan 0.000 0.458 170 Y N 2.046 122.267 120.300 -0.131 0.000 2.114 170 Y HA -0.254 9.863 4.550 9.278 0.000 0.284 170 Y C 2.375 178.341 175.900 0.109 0.000 1.143 170 Y CA 1.617 59.754 58.100 0.060 0.000 1.135 170 Y CB -0.021 38.450 38.460 0.018 0.000 0.980 170 Y HN -0.064 nan 8.280 nan 0.000 0.499 171 Q N 0.426 120.300 119.800 0.123 0.000 2.112 171 Q HA -0.282 9.624 4.340 9.276 0.000 0.206 171 Q C 2.228 178.221 176.000 -0.012 0.000 0.987 171 Q CA 2.088 57.912 55.803 0.035 0.000 0.858 171 Q CB -0.501 28.266 28.738 0.049 0.000 0.905 171 Q HN 0.729 nan 8.270 nan 0.000 0.420 172 E N 0.087 120.310 120.200 0.040 0.000 2.106 172 E HA -0.139 9.777 4.350 9.276 0.000 0.192 172 E C 1.855 178.549 176.600 0.156 0.000 0.984 172 E CA 0.933 57.389 56.400 0.092 0.000 0.806 172 E CB 0.028 29.809 29.700 0.135 0.000 0.750 172 E HN 0.290 nan 8.360 nan 0.000 0.458 173 A N 0.584 123.510 122.820 0.177 0.000 1.898 173 A HA -0.107 9.779 4.320 9.276 0.000 0.216 173 A C 2.407 180.066 177.584 0.124 0.000 1.181 173 A CA 1.328 53.511 52.037 0.243 0.000 0.620 173 A CB -0.670 18.439 19.000 0.182 0.000 0.819 173 A HN 0.219 nan 8.150 nan 0.000 0.442 174 V N 1.406 121.310 119.914 -0.016 0.000 2.287 174 V HA -0.307 9.379 4.120 9.276 0.000 0.248 174 V C 2.545 178.613 176.094 -0.042 0.000 1.053 174 V CA 2.235 64.550 62.300 0.025 0.000 1.027 174 V CB -0.996 30.679 31.823 -0.247 0.000 0.646 174 V HN 0.771 nan 8.190 nan 0.000 0.447 175 N N -0.751 117.906 118.700 -0.071 0.000 2.166 175 N HA -0.247 10.059 4.740 9.276 0.000 0.186 175 N C 2.012 177.631 175.510 0.181 0.000 1.019 175 N CA 1.945 54.999 53.050 0.006 0.000 0.856 175 N CB -0.172 38.309 38.487 -0.010 0.000 0.993 175 N HN 0.612 nan 8.380 nan 0.000 0.426 176 Y N 0.690 120.953 120.300 -0.062 0.000 2.145 176 Y HA -0.206 9.912 4.550 9.281 0.000 0.286 176 Y C 2.290 178.200 175.900 0.016 0.000 1.145 176 Y CA 1.711 59.679 58.100 -0.221 0.000 1.148 176 Y CB -0.904 37.039 38.460 -0.861 0.000 0.981 176 Y HN 0.025 nan 8.280 nan 0.000 0.507 177 F N -0.300 119.714 119.950 0.107 0.000 2.091 177 F HA -0.337 9.757 4.527 9.279 0.000 0.299 177 F C 1.894 177.868 175.800 0.289 0.000 1.103 177 F CA 1.887 60.011 58.000 0.207 0.000 1.228 177 F CB -0.983 38.209 39.000 0.320 0.000 0.984 177 F HN 0.108 nan 8.300 nan 0.000 0.477 178 Y N -0.054 120.521 120.300 0.458 0.000 2.181 178 Y HA -0.229 9.889 4.550 9.280 0.000 0.288 178 Y C 2.873 178.869 175.900 0.161 0.000 1.146 178 Y CA 1.666 59.974 58.100 0.345 0.000 1.164 178 Y CB -1.457 37.255 38.460 0.419 0.000 0.982 178 Y HN 0.247 nan 8.280 nan 0.000 0.515 179 H N -1.053 118.166 119.070 0.248 0.000 2.546 179 H HA -0.086 10.036 4.556 9.277 0.000 0.277 179 H C 1.710 176.892 175.328 -0.244 0.000 1.004 179 H CA 1.217 57.300 56.048 0.059 0.000 1.231 179 H CB 0.354 30.000 29.762 -0.193 0.000 1.382 179 H HN 0.374 nan 8.280 nan 0.000 0.580 180 Q N -0.644 118.927 119.800 -0.382 0.000 2.304 180 Q HA -0.004 9.902 4.340 9.276 0.000 0.204 180 Q C 1.120 176.616 176.000 -0.841 0.000 0.936 180 Q CA 0.800 56.137 55.803 -0.777 0.000 0.878 180 Q CB 0.677 28.729 28.738 -1.143 0.000 0.983 180 Q HN 0.449 nan 8.270 nan 0.000 0.516 181 H N -1.493 117.409 119.070 -0.280 0.000 3.058 181 H HA 0.201 10.320 4.556 9.273 0.000 0.266 181 H C 0.712 175.995 175.328 -0.075 0.000 1.135 181 H CA 0.083 56.005 56.048 -0.209 0.000 1.174 181 H CB 1.145 30.616 29.762 -0.485 0.000 1.581 181 H HN 0.179 nan 8.280 nan 0.000 0.553 182 L N -0.228 120.992 121.223 -0.006 0.000 2.435 182 L HA 0.380 10.286 4.340 9.276 0.000 0.195 182 L C 0.022 176.823 176.870 -0.116 0.000 1.072 182 L CA 0.984 55.770 54.840 -0.090 0.000 0.833 182 L CB 0.984 42.862 42.059 -0.303 0.000 1.081 182 L HN 0.021 nan 8.230 nan 0.000 0.485 183 L N 1.120 122.266 121.223 -0.128 0.000 2.555 183 L HA 0.433 10.338 4.340 9.276 0.000 0.264 183 L C -0.957 175.968 176.870 0.093 0.000 0.972 183 L CA -0.428 54.345 54.840 -0.111 0.000 0.876 183 L CB 1.257 43.020 42.059 -0.493 0.000 1.216 183 L HN 0.140 nan 8.230 nan 0.000 0.415 184 R N 1.888 122.419 120.500 0.051 0.000 2.573 184 R HA 0.423 10.329 4.340 9.276 0.000 0.272 184 R C 0.732 177.071 176.300 0.065 0.000 1.009 184 R CA -0.490 55.627 56.100 0.029 0.000 1.059 184 R CB 1.312 31.575 30.300 -0.061 0.000 1.112 184 R HN 0.668 nan 8.270 nan 0.000 0.517 185 S N 1.139 116.859 115.700 0.033 0.000 3.311 185 S HA -0.190 9.846 4.470 9.276 0.000 0.373 185 S C -0.345 174.300 174.600 0.076 0.000 0.945 185 S CA 1.108 59.328 58.200 0.033 0.000 1.238 185 S CB -1.225 61.979 63.200 0.006 0.000 0.893 185 S HN 0.529 nan 8.310 nan 0.000 0.478 186 E N 0.357 120.639 120.200 0.137 0.000 2.366 186 E HA 0.248 10.164 4.350 9.276 0.000 0.278 186 E C -1.212 175.517 176.600 0.216 0.000 0.923 186 E CA -0.856 55.637 56.400 0.154 0.000 0.761 186 E CB 1.226 31.019 29.700 0.154 0.000 1.231 186 E HN 0.078 nan 8.360 nan 0.000 0.443 187 D N 1.342 121.829 120.400 0.145 0.000 2.343 187 D HA 0.078 10.284 4.640 9.276 0.000 0.255 187 D C -0.240 176.188 176.300 0.213 0.000 1.187 187 D CA 0.020 54.095 54.000 0.125 0.000 0.875 187 D CB 0.391 41.223 40.800 0.054 0.000 1.136 187 D HN 0.104 nan 8.370 nan 0.000 0.469 188 W N 4.972 126.215 121.300 -0.094 0.000 2.489 188 W HA 0.147 10.375 4.660 9.280 0.000 0.327 188 W C -1.507 174.863 176.519 -0.248 0.000 1.436 188 W CA -1.886 55.342 57.345 -0.196 0.000 1.315 188 W CB -0.852 28.502 29.460 -0.177 0.000 1.373 188 W HN 0.221 nan 8.180 nan 0.000 0.557 189 P HA 0.132 nan 4.420 nan 0.000 0.274 189 P C -2.031 175.090 177.300 -0.299 0.000 1.237 189 P CA -1.182 61.715 63.100 -0.339 0.000 0.793 189 P CB 1.162 32.427 31.700 -0.724 0.000 0.977 190 P HA -0.176 nan 4.420 nan 0.000 0.216 190 P C 1.285 178.466 177.300 -0.198 0.000 1.150 190 P CA 1.611 64.615 63.100 -0.160 0.000 0.843 190 P CB 0.009 31.642 31.700 -0.111 0.000 0.787 191 E N -0.886 119.161 120.200 -0.256 0.000 2.118 191 E HA -0.123 9.793 4.350 9.276 0.000 0.195 191 E C 1.947 178.418 176.600 -0.215 0.000 0.992 191 E CA 0.962 57.242 56.400 -0.200 0.000 0.804 191 E CB -1.024 28.615 29.700 -0.101 0.000 0.741 191 E HN 0.063 nan 8.360 nan 0.000 0.458 192 V N 0.575 120.259 119.914 -0.385 0.000 2.379 192 V HA -0.179 9.507 4.120 9.276 0.000 0.245 192 V C 2.132 178.064 176.094 -0.269 0.000 1.044 192 V CA 1.224 63.298 62.300 -0.376 0.000 1.036 192 V CB -0.384 31.052 31.823 -0.645 0.000 0.664 192 V HN 0.262 nan 8.190 nan 0.000 0.453 193 L N -0.158 120.949 121.223 -0.193 0.000 2.083 193 L HA -0.197 9.709 4.340 9.276 0.000 0.209 193 L C 2.586 179.370 176.870 -0.143 0.000 1.083 193 L CA 1.530 56.309 54.840 -0.100 0.000 0.752 193 L CB -0.593 41.434 42.059 -0.054 0.000 0.899 193 L HN 0.288 nan 8.230 nan 0.000 0.433 194 K N 0.276 120.577 120.400 -0.166 0.000 2.026 194 K HA -0.106 9.780 4.320 9.276 0.000 0.208 194 K C 2.226 178.733 176.600 -0.154 0.000 1.048 194 K CA 1.678 57.837 56.287 -0.213 0.000 0.929 194 K CB -0.270 32.125 32.500 -0.175 0.000 0.713 194 K HN 0.033 nan 8.250 nan 0.000 0.439 195 S N 0.578 116.241 115.700 -0.062 0.000 2.382 195 S HA -0.064 9.971 4.470 9.276 0.000 0.228 195 S C 1.778 176.312 174.600 -0.109 0.000 1.027 195 S CA 1.216 59.415 58.200 -0.002 0.000 0.991 195 S CB -0.285 62.930 63.200 0.025 0.000 0.823 195 S HN 0.237 nan 8.310 nan 0.000 0.469 196 L N 1.041 122.159 121.223 -0.176 0.000 2.083 196 L HA -0.124 9.782 4.340 9.276 0.000 0.209 196 L C 2.693 179.463 176.870 -0.168 0.000 1.083 196 L CA 1.311 56.033 54.840 -0.196 0.000 0.752 196 L CB -0.420 41.561 42.059 -0.129 0.000 0.899 196 L HN 0.386 nan 8.230 nan 0.000 0.433 197 E N -0.546 119.559 120.200 -0.160 0.000 2.072 197 E HA -0.227 9.689 4.350 9.276 0.000 0.191 197 E C 2.210 178.726 176.600 -0.140 0.000 0.985 197 E CA 1.106 57.401 56.400 -0.176 0.000 0.801 197 E CB -0.022 29.526 29.700 -0.254 0.000 0.750 197 E HN 0.369 nan 8.360 nan 0.000 0.452 198 Y N 0.382 120.600 120.300 -0.137 0.000 2.274 198 Y HA -0.171 9.944 4.550 9.275 0.000 0.290 198 Y C 2.223 178.038 175.900 -0.141 0.000 1.145 198 Y CA 1.057 59.081 58.100 -0.125 0.000 1.203 198 Y CB -0.721 37.657 38.460 -0.137 0.000 0.984 198 Y HN 0.152 nan 8.280 nan 0.000 0.533 199 A N -0.154 122.630 122.820 -0.059 0.000 1.883 199 A HA -0.268 9.618 4.320 9.276 0.000 0.217 199 A C 2.214 179.720 177.584 -0.130 0.000 1.186 199 A CA 1.996 53.902 52.037 -0.218 0.000 0.624 199 A CB -0.754 17.874 19.000 -0.619 0.000 0.822 199 A HN 0.505 nan 8.150 nan 0.000 0.444 200 E N -0.687 119.439 120.200 -0.123 0.000 2.152 200 E HA -0.140 9.776 4.350 9.276 0.000 0.192 200 E C 2.254 178.858 176.600 0.007 0.000 0.983 200 E CA 0.688 57.061 56.400 -0.044 0.000 0.818 200 E CB -0.017 29.649 29.700 -0.056 0.000 0.758 200 E HN 0.586 nan 8.360 nan 0.000 0.467 201 R N 0.007 120.514 120.500 0.013 0.000 2.075 201 R HA 0.032 9.938 4.340 9.276 0.000 0.226 201 R C 1.048 177.390 176.300 0.071 0.000 1.114 201 R CA 0.434 56.559 56.100 0.041 0.000 0.972 201 R CB 0.054 30.381 30.300 0.045 0.000 0.869 201 R HN -0.035 nan 8.270 nan 0.000 0.437 202 R N 0.602 121.153 120.500 0.085 0.000 2.584 202 R HA 0.148 10.054 4.340 9.276 0.000 0.253 202 R C 0.959 177.316 176.300 0.094 0.000 1.251 202 R CA -0.252 55.900 56.100 0.087 0.000 1.129 202 R CB -0.036 30.301 30.300 0.062 0.000 1.239 202 R HN 0.137 nan 8.270 nan 0.000 0.595 203 N N -0.425 118.344 118.700 0.115 0.000 2.294 203 N HA -0.003 10.303 4.740 9.276 0.000 0.186 203 N C 1.629 177.228 175.510 0.149 0.000 1.107 203 N CA 0.254 53.397 53.050 0.154 0.000 0.884 203 N CB 0.282 38.902 38.487 0.222 0.000 1.030 203 N HN 0.063 nan 8.380 nan 0.000 0.482 204 V N 1.236 121.164 119.914 0.023 0.000 2.332 204 V HA -0.265 9.421 4.120 9.276 0.000 0.248 204 V C 2.093 178.146 176.094 -0.069 0.000 1.055 204 V CA 1.547 63.750 62.300 -0.161 0.000 1.038 204 V CB -0.688 30.900 31.823 -0.391 0.000 0.651 204 V HN 0.232 nan 8.190 nan 0.000 0.450 205 Y N 1.153 121.376 120.300 -0.128 0.000 2.097 205 Y HA -0.280 9.835 4.550 9.275 0.000 0.282 205 Y C 2.837 178.687 175.900 -0.084 0.000 1.152 205 Y CA 2.395 60.420 58.100 -0.125 0.000 1.136 205 Y CB -0.324 38.076 38.460 -0.101 0.000 0.975 205 Y HN 0.099 nan 8.280 nan 0.000 0.498 206 R N 0.074 120.605 120.500 0.052 0.000 2.091 206 R HA -0.174 9.732 4.340 9.276 0.000 0.238 206 R C 2.055 178.330 176.300 -0.042 0.000 1.136 206 R CA 2.288 58.382 56.100 -0.010 0.000 0.959 206 R CB -0.486 29.852 30.300 0.063 0.000 0.856 206 R HN 0.494 nan 8.270 nan 0.000 0.437 207 I N -0.195 120.395 120.570 0.033 0.000 2.296 207 I HA -0.179 9.557 4.170 9.276 0.000 0.242 207 I C 2.395 178.535 176.117 0.038 0.000 1.087 207 I CA 1.019 62.370 61.300 0.084 0.000 1.393 207 I CB -0.071 38.087 38.000 0.264 0.000 1.093 207 I HN 0.210 nan 8.210 nan 0.000 0.421 208 M N -0.218 119.376 119.600 -0.011 0.000 2.287 208 M HA -0.104 9.942 4.480 9.276 0.000 0.266 208 M C 2.033 178.218 176.300 -0.192 0.000 1.079 208 M CA 1.284 56.536 55.300 -0.079 0.000 1.146 208 M CB -0.317 32.183 32.600 -0.167 0.000 1.374 208 M HN 0.313 nan 8.290 nan 0.000 0.435 209 N N -0.035 118.464 118.700 -0.335 0.000 2.418 209 N HA 0.121 10.427 4.740 9.276 0.000 0.199 209 N C 0.646 175.915 175.510 -0.402 0.000 1.044 209 N CA 1.568 54.349 53.050 -0.448 0.000 0.943 209 N CB 1.071 39.064 38.487 -0.823 0.000 1.154 209 N HN 0.324 nan 8.380 nan 0.000 0.467 210 G N -0.329 108.161 108.800 -0.516 0.000 2.340 210 G HA2 -0.019 9.507 3.960 9.276 0.000 0.282 210 G HA3 -0.019 9.507 3.960 9.276 0.000 0.282 210 G C -2.365 172.294 174.900 -0.401 0.000 1.312 210 G CA -0.241 44.641 45.100 -0.364 0.000 0.942 210 G HN 0.117 nan 8.290 nan 0.000 0.495 211 P HA -0.040 nan 4.420 nan 0.000 0.216 211 P C 0.603 177.797 177.300 -0.177 0.000 1.157 211 P CA 2.295 65.158 63.100 -0.395 0.000 0.880 211 P CB -0.072 31.071 31.700 -0.928 0.000 0.791 212 N N -4.914 113.633 118.700 -0.256 0.000 3.106 212 N HA 0.117 10.423 4.740 9.276 0.000 0.253 212 N C 0.365 175.752 175.510 -0.205 0.000 1.506 212 N CA -0.700 52.280 53.050 -0.116 0.000 0.876 212 N CB -0.004 38.250 38.487 -0.388 0.000 1.452 212 N HN -0.376 nan 8.380 nan 0.000 0.542 213 E N -0.086 120.078 120.200 -0.060 0.000 2.097 213 E HA -0.147 9.769 4.350 9.276 0.000 0.196 213 E C 1.015 177.537 176.600 -0.130 0.000 1.000 213 E CA 1.758 58.100 56.400 -0.097 0.000 0.804 213 E CB -0.470 29.145 29.700 -0.141 0.000 0.740 213 E HN 0.724 nan 8.360 nan 0.000 0.454 214 F N -0.477 119.389 119.950 -0.139 0.000 2.732 214 F HA 0.322 10.413 4.527 9.274 0.000 0.303 214 F C 0.270 176.028 175.800 -0.071 0.000 1.110 214 F CA -0.154 57.736 58.000 -0.183 0.000 1.355 214 F CB -0.062 38.639 39.000 -0.499 0.000 1.081 214 F HN -0.342 nan 8.300 nan 0.000 0.565 215 T N 3.283 117.721 114.554 -0.194 0.000 3.241 215 T HA 0.423 10.339 4.350 9.276 0.000 0.387 215 T C -0.108 174.509 174.700 -0.139 0.000 1.451 215 T CA -0.224 61.824 62.100 -0.087 0.000 1.363 215 T CB 0.229 68.995 68.868 -0.169 0.000 1.074 215 T HN 0.139 nan 8.240 nan 0.000 0.598 216 I N 3.391 123.923 120.570 -0.062 0.000 2.241 216 I HA 0.168 9.904 4.170 9.276 0.000 0.294 216 I C 1.653 177.742 176.117 -0.046 0.000 1.145 216 I CA -0.353 60.896 61.300 -0.084 0.000 1.261 216 I CB 0.345 38.326 38.000 -0.032 0.000 1.475 216 I HN 0.536 nan 8.210 nan 0.000 0.533 217 T N 0.155 114.662 114.554 -0.078 0.000 3.069 217 T HA 0.182 10.098 4.350 9.276 0.000 0.252 217 T C 1.029 175.708 174.700 -0.034 0.000 1.053 217 T CA -0.118 61.963 62.100 -0.033 0.000 0.964 217 T CB 0.258 69.109 68.868 -0.029 0.000 1.005 217 T HN 0.483 nan 8.240 nan 0.000 0.532 218 G N 1.625 110.382 108.800 -0.072 0.000 2.631 218 G HA2 0.320 9.845 3.960 9.276 0.000 0.271 218 G HA3 0.320 9.845 3.960 9.276 0.000 0.271 218 G C 1.190 176.091 174.900 0.001 0.000 1.302 218 G CA 0.205 45.274 45.100 -0.053 0.000 1.002 218 G HN 0.354 nan 8.290 nan 0.000 0.519 219 T N -1.712 112.858 114.554 0.026 0.000 3.025 219 T HA -0.144 9.772 4.350 9.276 0.000 0.270 219 T C 1.991 176.745 174.700 0.090 0.000 1.126 219 T CA 1.402 63.542 62.100 0.066 0.000 1.105 219 T CB -0.391 68.534 68.868 0.094 0.000 0.884 219 T HN 0.616 nan 8.240 nan 0.000 0.522 220 I N -0.955 119.651 120.570 0.062 0.000 3.883 220 I HA 0.260 9.996 4.170 9.276 0.000 0.326 220 I C 2.080 178.296 176.117 0.166 0.000 1.283 220 I CA -0.397 60.971 61.300 0.114 0.000 1.161 220 I CB -0.327 37.691 38.000 0.030 0.000 1.012 220 I HN 0.106 nan 8.210 nan 0.000 0.421 221 K N 0.848 121.314 120.400 0.109 0.000 2.173 221 K HA -0.193 9.693 4.320 9.276 0.000 0.207 221 K C 0.494 177.179 176.600 0.142 0.000 1.046 221 K CA 2.047 58.399 56.287 0.107 0.000 0.929 221 K CB -0.411 32.132 32.500 0.070 0.000 0.720 221 K HN 0.328 nan 8.250 nan 0.000 0.453 222 D N -0.634 119.863 120.400 0.162 0.000 2.369 222 D HA 0.028 10.234 4.640 9.276 0.000 0.211 222 D C -0.446 175.967 176.300 0.189 0.000 1.077 222 D CA -0.202 53.885 54.000 0.145 0.000 0.842 222 D CB -0.159 40.705 40.800 0.106 0.000 0.947 222 D HN 0.264 nan 8.370 nan 0.000 0.509 223 W N 2.414 123.755 121.300 0.069 0.000 2.264 223 W HA 0.194 10.418 4.660 9.274 0.000 0.331 223 W C -0.259 176.301 176.519 0.069 0.000 1.364 223 W CA 0.545 57.937 57.345 0.078 0.000 1.253 223 W CB 0.477 30.002 29.460 0.108 0.000 1.215 223 W HN -0.241 nan 8.180 nan 0.000 0.561 224 D N 6.366 126.361 120.400 -0.675 0.000 2.548 224 D HA 0.082 10.288 4.640 9.276 0.000 0.214 224 D C -0.332 175.508 176.300 -0.766 0.000 1.345 224 D CA -0.467 53.156 54.000 -0.629 0.000 0.945 224 D CB 0.280 40.940 40.800 -0.234 0.000 1.499 224 D HN 0.474 nan 8.370 nan 0.000 0.579 225 I N 0.711 120.751 120.570 -0.882 0.000 3.762 225 I HA 0.264 10.000 4.170 9.276 0.000 0.333 225 I C 0.902 176.861 176.117 -0.265 0.000 1.566 225 I CA -0.494 60.490 61.300 -0.527 0.000 1.129 225 I CB 0.585 38.297 38.000 -0.481 0.000 1.218 225 I HN 0.035 nan 8.210 nan 0.000 0.456 226 T N 1.848 116.273 114.554 -0.215 0.000 2.759 226 T HA -0.184 9.731 4.350 9.276 0.000 0.269 226 T C 1.456 176.106 174.700 -0.083 0.000 1.042 226 T CA 2.379 64.415 62.100 -0.107 0.000 1.140 226 T CB -0.376 68.447 68.868 -0.075 0.000 0.864 226 T HN 0.719 nan 8.240 nan 0.000 0.455 227 D N 0.853 121.195 120.400 -0.097 0.000 2.363 227 D HA -0.035 10.171 4.640 9.276 0.000 0.226 227 D C 1.405 177.666 176.300 -0.066 0.000 1.020 227 D CA 0.595 54.553 54.000 -0.071 0.000 0.892 227 D CB -0.153 40.605 40.800 -0.069 0.000 0.900 227 D HN 0.339 nan 8.370 nan 0.000 0.531 228 K N -0.086 120.269 120.400 -0.075 0.000 2.435 228 K HA 0.224 10.110 4.320 9.276 0.000 0.199 228 K C 2.045 178.623 176.600 -0.037 0.000 1.153 228 K CA 0.174 56.426 56.287 -0.058 0.000 0.974 228 K CB 0.512 32.973 32.500 -0.066 0.000 0.997 228 K HN 0.193 nan 8.250 nan 0.000 0.547 229 I N -1.291 119.260 120.570 -0.030 0.000 2.916 229 I HA -0.062 9.673 4.170 9.276 0.000 0.267 229 I C 1.524 177.639 176.117 -0.003 0.000 1.263 229 I CA 0.863 62.161 61.300 -0.003 0.000 1.471 229 I CB -0.195 37.815 38.000 0.017 0.000 1.089 229 I HN -0.157 nan 8.210 nan 0.000 0.468 230 S N 1.644 117.334 115.700 -0.016 0.000 2.442 230 S HA -0.034 10.002 4.470 9.276 0.000 0.236 230 S C 2.212 176.803 174.600 -0.015 0.000 1.007 230 S CA 1.208 59.398 58.200 -0.017 0.000 0.965 230 S CB -0.280 62.906 63.200 -0.024 0.000 0.773 230 S HN 0.724 nan 8.310 nan 0.000 0.504 231 A N 0.910 123.719 122.820 -0.019 0.000 2.121 231 A HA 0.132 10.018 4.320 9.276 0.000 0.218 231 A C 0.859 178.434 177.584 -0.015 0.000 1.154 231 A CA 0.422 52.445 52.037 -0.022 0.000 0.679 231 A CB -0.489 18.491 19.000 -0.032 0.000 0.795 231 A HN 0.474 nan 8.150 nan 0.000 0.458 232 I N 0.041 120.611 120.570 -0.001 0.000 2.517 232 I HA 0.074 9.810 4.170 9.276 0.000 0.285 232 I C 0.683 176.806 176.117 0.010 0.000 1.106 232 I CA 0.122 61.429 61.300 0.012 0.000 1.402 232 I CB 0.944 38.965 38.000 0.035 0.000 1.399 232 I HN -0.012 nan 8.210 nan 0.000 0.535 233 K N 6.285 126.688 120.400 0.005 0.000 2.469 233 K HA 0.350 10.236 4.320 9.276 0.000 0.204 233 K C -0.042 176.562 176.600 0.007 0.000 1.047 233 K CA -0.141 56.149 56.287 0.004 0.000 1.072 233 K CB 0.171 32.667 32.500 -0.007 0.000 0.863 233 K HN 0.572 nan 8.250 nan 0.000 0.530 234 I N -2.451 118.126 120.570 0.013 0.000 2.797 234 I HA 0.542 10.277 4.170 9.276 0.000 0.310 234 I C -2.206 173.925 176.117 0.023 0.000 0.990 234 I CA -2.879 58.423 61.300 0.003 0.000 1.228 234 I CB 0.704 38.704 38.000 0.000 0.000 1.406 234 I HN -0.218 nan 8.210 nan 0.000 0.534 235 P HA 0.080 nan 4.420 nan 0.000 0.262 235 P C -1.013 176.432 177.300 0.242 0.000 1.182 235 P CA 0.457 63.547 63.100 -0.016 0.000 0.761 235 P CB 0.405 31.781 31.700 -0.540 0.000 0.795 236 T N 3.848 118.531 114.554 0.215 0.000 2.928 236 T HA 0.468 10.384 4.350 9.276 0.000 0.296 236 T C -0.958 173.650 174.700 -0.153 0.000 1.000 236 T CA -0.420 61.731 62.100 0.085 0.000 0.989 236 T CB 0.822 69.731 68.868 0.070 0.000 1.005 236 T HN 0.116 nan 8.240 nan 0.000 0.442 237 L N 4.785 125.695 121.223 -0.522 0.000 2.313 237 L HA 0.735 10.641 4.340 9.276 0.000 0.283 237 L C -1.383 175.340 176.870 -0.244 0.000 1.013 237 L CA -0.499 53.993 54.840 -0.580 0.000 0.816 237 L CB 0.634 41.955 42.059 -1.230 0.000 1.236 237 L HN 0.638 nan 8.230 nan 0.000 0.419 238 I N 4.447 124.958 120.570 -0.098 0.000 2.406 238 I HA 0.511 10.247 4.170 9.276 0.000 0.290 238 I C -0.114 176.031 176.117 0.047 0.000 0.999 238 I CA -0.373 60.914 61.300 -0.022 0.000 1.124 238 I CB 2.045 40.041 38.000 -0.007 0.000 1.289 238 I HN 0.727 nan 8.210 nan 0.000 0.441 239 T N 3.132 117.740 114.554 0.090 0.000 2.908 239 T HA 0.843 10.759 4.350 9.276 0.000 0.290 239 T C -0.844 173.953 174.700 0.162 0.000 1.034 239 T CA -0.884 61.337 62.100 0.203 0.000 1.010 239 T CB 2.271 71.290 68.868 0.252 0.000 1.068 239 T HN 0.423 nan 8.240 nan 0.000 0.481 240 V N 0.502 120.547 119.914 0.219 0.000 3.098 240 V HA 0.761 10.447 4.120 9.276 0.000 0.294 240 V C -0.022 176.190 176.094 0.196 0.000 1.351 240 V CA -0.128 62.266 62.300 0.155 0.000 0.999 240 V CB 1.946 33.843 31.823 0.122 0.000 1.104 240 V HN 1.466 nan 8.190 nan 0.000 0.438 241 G N 2.140 111.026 108.800 0.144 0.000 2.448 241 G HA2 0.418 9.944 3.960 9.276 0.000 0.285 241 G HA3 0.418 9.944 3.960 9.276 0.000 0.285 241 G C 0.444 175.408 174.900 0.107 0.000 1.176 241 G CA 0.474 45.672 45.100 0.162 0.000 0.852 241 G HN 1.108 nan 8.290 nan 0.000 0.530 242 E N 0.473 120.702 120.200 0.049 0.000 2.070 242 E HA -0.221 9.695 4.350 9.276 0.000 0.197 242 E C 0.534 176.977 176.600 -0.262 0.000 1.004 242 E CA 1.396 57.691 56.400 -0.176 0.000 0.805 242 E CB -0.153 29.334 29.700 -0.355 0.000 0.744 242 E HN 0.624 nan 8.360 nan 0.000 0.451 243 Y N 1.037 121.407 120.300 0.117 0.000 2.625 243 Y HA 0.204 10.315 4.550 9.269 0.000 0.285 243 Y C 0.135 176.153 175.900 0.196 0.000 1.168 243 Y CA -0.518 57.681 58.100 0.166 0.000 1.250 243 Y CB 0.133 38.670 38.460 0.129 0.000 1.130 243 Y HN -0.054 nan 8.280 nan 0.000 0.526 244 D N 2.031 122.564 120.400 0.221 0.000 2.488 244 D HA -0.104 10.101 4.640 9.276 0.000 0.238 244 D C 1.257 177.645 176.300 0.147 0.000 1.138 244 D CA 0.402 54.526 54.000 0.208 0.000 0.873 244 D CB 0.971 41.885 40.800 0.190 0.000 1.183 244 D HN 0.648 nan 8.370 nan 0.000 0.458 245 E N 1.461 121.742 120.200 0.136 0.000 2.204 245 E HA -0.099 9.816 4.350 9.276 0.000 0.194 245 E C 0.318 176.972 176.600 0.090 0.000 0.989 245 E CA 0.528 56.986 56.400 0.097 0.000 0.824 245 E CB 0.145 29.941 29.700 0.160 0.000 0.756 245 E HN 0.099 nan 8.360 nan 0.000 0.477 246 V N 3.572 123.546 119.914 0.100 0.000 2.270 246 V HA 0.099 9.784 4.120 9.276 0.000 0.263 246 V C 0.430 176.598 176.094 0.123 0.000 1.066 246 V CA -0.278 62.093 62.300 0.119 0.000 0.857 246 V CB 0.205 32.123 31.823 0.158 0.000 1.099 246 V HN 0.329 nan 8.190 nan 0.000 0.476 247 T N 3.429 118.035 114.554 0.086 0.000 2.855 247 T HA 0.092 10.008 4.350 9.276 0.000 0.322 247 T C -0.765 173.975 174.700 0.066 0.000 1.088 247 T CA -0.717 61.421 62.100 0.064 0.000 1.104 247 T CB 0.831 69.721 68.868 0.037 0.000 0.996 247 T HN 0.468 nan 8.240 nan 0.000 0.549 248 P HA -0.161 nan 4.420 nan 0.000 0.219 248 P C 1.358 178.685 177.300 0.046 0.000 1.146 248 P CA 1.193 64.319 63.100 0.045 0.000 0.808 248 P CB -0.111 31.601 31.700 0.020 0.000 0.779 249 N N 0.180 118.906 118.700 0.043 0.000 2.166 249 N HA -0.097 10.209 4.740 9.276 0.000 0.186 249 N C 1.644 177.189 175.510 0.059 0.000 1.019 249 N CA 0.999 54.076 53.050 0.046 0.000 0.856 249 N CB -0.090 38.421 38.487 0.040 0.000 0.993 249 N HN -0.082 nan 8.380 nan 0.000 0.426 250 V N 1.537 121.492 119.914 0.069 0.000 2.343 250 V HA -0.172 9.514 4.120 9.276 0.000 0.247 250 V C 2.587 178.734 176.094 0.088 0.000 1.051 250 V CA 1.849 64.198 62.300 0.082 0.000 1.036 250 V CB -0.927 30.956 31.823 0.099 0.000 0.654 250 V HN 0.407 nan 8.190 nan 0.000 0.451 251 A N 0.103 122.975 122.820 0.086 0.000 1.930 251 A HA -0.232 9.653 4.320 9.276 0.000 0.217 251 A C 2.418 180.059 177.584 0.094 0.000 1.175 251 A CA 1.854 53.944 52.037 0.087 0.000 0.627 251 A CB -0.581 18.463 19.000 0.074 0.000 0.815 251 A HN 0.493 nan 8.150 nan 0.000 0.443 252 R N -0.187 120.365 120.500 0.087 0.000 2.091 252 R HA -0.120 9.786 4.340 9.276 0.000 0.238 252 R C 1.825 178.191 176.300 0.109 0.000 1.136 252 R CA 1.895 58.062 56.100 0.112 0.000 0.959 252 R CB -0.459 29.889 30.300 0.080 0.000 0.856 252 R HN 0.291 nan 8.270 nan 0.000 0.437 253 V N 1.317 121.278 119.914 0.077 0.000 2.407 253 V HA -0.255 9.430 4.120 9.276 0.000 0.248 253 V C 2.343 178.472 176.094 0.059 0.000 1.055 253 V CA 1.873 64.205 62.300 0.055 0.000 1.049 253 V CB -0.321 31.530 31.823 0.046 0.000 0.662 253 V HN 0.335 nan 8.190 nan 0.000 0.455 254 I N -0.653 119.967 120.570 0.084 0.000 2.202 254 I HA -0.285 9.451 4.170 9.276 0.000 0.242 254 I C 2.530 178.711 176.117 0.107 0.000 1.091 254 I CA 2.032 63.384 61.300 0.087 0.000 1.368 254 I CB -0.726 37.334 38.000 0.100 0.000 1.058 254 I HN 0.425 nan 8.210 nan 0.000 0.410 255 H N 1.403 120.483 119.070 0.016 0.000 2.353 255 H HA -0.212 9.916 4.556 9.288 0.000 0.298 255 H C 1.998 177.327 175.328 0.002 0.000 1.103 255 H CA 1.956 58.007 56.048 0.005 0.000 1.293 255 H CB 0.191 29.951 29.762 -0.004 0.000 1.372 255 H HN 0.424 nan 8.280 nan 0.000 0.501 256 E N -0.029 120.108 120.200 -0.104 0.000 2.150 256 E HA -0.128 9.788 4.350 9.276 0.000 0.193 256 E C 2.160 178.696 176.600 -0.106 0.000 0.985 256 E CA 0.731 57.028 56.400 -0.172 0.000 0.814 256 E CB 0.211 29.862 29.700 -0.081 0.000 0.752 256 E HN 0.246 nan 8.360 nan 0.000 0.466 257 K N 0.327 120.698 120.400 -0.048 0.000 2.167 257 K HA 0.095 9.981 4.320 9.276 0.000 0.203 257 K C 0.479 177.063 176.600 -0.026 0.000 1.052 257 K CA 0.484 56.752 56.287 -0.031 0.000 0.956 257 K CB 0.346 32.839 32.500 -0.012 0.000 0.735 257 K HN 0.037 nan 8.250 nan 0.000 0.451 258 I N 1.824 122.386 120.570 -0.014 0.000 2.291 258 I HA 0.182 9.918 4.170 9.276 0.000 0.290 258 I C -0.194 175.917 176.117 -0.010 0.000 1.050 258 I CA -0.952 60.352 61.300 0.005 0.000 1.245 258 I CB 0.992 39.018 38.000 0.044 0.000 1.405 258 I HN -0.012 nan 8.210 nan 0.000 0.478 259 A N 4.749 127.560 122.820 -0.016 0.000 2.540 259 A HA 0.383 10.268 4.320 9.276 0.000 0.239 259 A C 1.447 179.040 177.584 0.015 0.000 1.061 259 A CA 0.726 52.752 52.037 -0.018 0.000 0.758 259 A CB -0.192 18.800 19.000 -0.012 0.000 0.991 259 A HN 1.208 nan 8.150 nan 0.000 0.502 260 G N 1.576 110.389 108.800 0.021 0.000 2.189 260 G HA2 -0.234 9.292 3.960 9.276 0.000 0.267 260 G HA3 -0.234 9.292 3.960 9.276 0.000 0.267 260 G C 0.670 175.637 174.900 0.111 0.000 0.975 260 G CA 1.141 46.280 45.100 0.065 0.000 0.644 260 G HN 2.205 nan 8.290 nan 0.000 0.537 261 S N -0.294 115.480 115.700 0.123 0.000 2.584 261 S HA 0.537 10.573 4.470 9.276 0.000 0.270 261 S C -0.032 174.706 174.600 0.230 0.000 1.346 261 S CA 0.186 58.492 58.200 0.177 0.000 1.018 261 S CB 1.540 64.866 63.200 0.210 0.000 0.899 261 S HN 0.533 nan 8.310 nan 0.000 0.542 262 E N 0.395 120.649 120.200 0.091 0.000 2.199 262 E HA 0.573 10.489 4.350 9.276 0.000 0.269 262 E C -1.261 175.194 176.600 -0.242 0.000 0.899 262 E CA -0.845 55.527 56.400 -0.047 0.000 0.772 262 E CB 1.783 31.518 29.700 0.058 0.000 1.155 262 E HN 0.490 nan 8.360 nan 0.000 0.408 263 L N 3.013 123.891 121.223 -0.575 0.000 2.341 263 L HA 0.386 10.292 4.340 9.276 0.000 0.278 263 L C -1.429 175.104 176.870 -0.561 0.000 1.005 263 L CA -0.366 54.151 54.840 -0.538 0.000 0.818 263 L CB 1.080 42.648 42.059 -0.819 0.000 1.259 263 L HN 0.566 nan 8.230 nan 0.000 0.418 264 H N 4.721 123.723 119.070 -0.113 0.000 2.658 264 H HA 0.456 10.592 4.556 9.300 0.000 0.337 264 H C -1.186 174.151 175.328 0.015 0.000 1.009 264 H CA -0.612 55.383 56.048 -0.090 0.000 1.231 264 H CB 2.170 31.871 29.762 -0.102 0.000 1.508 264 H HN 0.380 nan 8.280 nan 0.000 0.517 265 V N 5.236 125.176 119.914 0.044 0.000 2.333 265 V HA 0.117 9.803 4.120 9.276 0.000 0.274 265 V C -0.127 176.021 176.094 0.090 0.000 1.028 265 V CA -0.531 61.830 62.300 0.102 0.000 0.851 265 V CB 0.161 31.997 31.823 0.021 0.000 1.000 265 V HN 0.481 nan 8.190 nan 0.000 0.456 266 F N 5.780 125.761 119.950 0.052 0.000 2.462 266 F HA 0.394 4.950 4.527 0.047 0.000 0.360 266 F C 1.170 176.997 175.800 0.046 0.000 1.134 266 F CA -0.513 57.522 58.000 0.059 0.000 1.148 266 F CB 0.237 39.284 39.000 0.080 0.000 1.147 266 F HN 0.381 nan 8.300 nan 0.000 0.550 267 R N 2.706 123.282 120.500 0.128 0.000 2.734 267 R HA 0.019 9.925 4.340 9.276 0.000 0.266 267 R C 0.665 177.073 176.300 0.180 0.000 1.044 267 R CA 0.043 56.202 56.100 0.098 0.000 1.128 267 R CB -0.035 30.297 30.300 0.053 0.000 1.010 267 R HN 0.727 nan 8.270 nan 0.000 0.461 268 D N -1.707 118.834 120.400 0.235 0.000 2.880 268 D HA -0.190 10.016 4.640 9.276 0.000 0.198 268 D C -0.130 176.361 176.300 0.318 0.000 1.059 268 D CA 1.237 55.436 54.000 0.332 0.000 1.019 268 D CB -1.420 39.501 40.800 0.202 0.000 1.112 268 D HN 0.500 nan 8.370 nan 0.000 0.424 269 C N 0.241 119.718 119.300 0.296 0.000 2.345 269 C HA 0.762 10.788 4.460 9.276 0.000 0.370 269 C C 1.521 176.661 174.990 0.250 0.000 1.209 269 C CA 0.155 59.309 59.018 0.228 0.000 2.133 269 C CB 1.727 29.578 27.740 0.185 0.000 2.293 269 C HN 0.522 nan 8.230 nan 0.000 0.544 270 S N -0.290 115.506 115.700 0.160 0.000 4.302 270 S HA 0.254 10.290 4.470 9.276 0.000 0.218 270 S C 0.982 175.658 174.600 0.126 0.000 1.068 270 S CA 0.127 58.434 58.200 0.179 0.000 1.744 270 S CB -0.247 63.041 63.200 0.145 0.000 0.931 270 S HN 0.821 nan 8.310 nan 0.000 0.734 271 H N 0.622 119.699 119.070 0.011 0.000 2.307 271 H HA 0.329 10.457 4.556 9.287 0.000 0.303 271 H C 0.700 175.989 175.328 -0.065 0.000 1.073 271 H CA 1.591 57.625 56.048 -0.023 0.000 1.338 271 H CB -0.407 29.329 29.762 -0.043 0.000 1.389 271 H HN 0.338 nan 8.280 nan 0.000 0.503 272 L N 2.444 123.618 121.223 -0.082 0.000 2.583 272 L HA 0.071 9.976 4.340 9.276 0.000 0.239 272 L C 1.484 178.259 176.870 -0.159 0.000 1.347 272 L CA 0.398 55.176 54.840 -0.103 0.000 1.246 272 L CB -0.294 41.789 42.059 0.040 0.000 1.496 272 L HN 0.483 nan 8.230 nan 0.000 0.413 273 T N -2.280 112.074 114.554 -0.332 0.000 2.849 273 T HA -0.225 9.691 4.350 9.276 0.000 0.270 273 T C 1.807 176.162 174.700 -0.574 0.000 1.066 273 T CA 0.901 62.747 62.100 -0.423 0.000 1.130 273 T CB -0.104 68.396 68.868 -0.613 0.000 0.864 273 T HN 0.533 nan 8.240 nan 0.000 0.481 274 M N -1.923 117.165 119.600 -0.854 0.000 2.630 274 M HA 0.202 10.248 4.480 9.276 0.000 0.254 274 M C 0.967 176.830 176.300 -0.728 0.000 1.092 274 M CA 0.669 55.388 55.300 -0.968 0.000 1.087 274 M CB -1.475 30.446 32.600 -1.131 0.000 1.453 274 M HN 0.492 nan 8.290 nan 0.000 0.509 275 W N 1.077 122.240 121.300 -0.229 0.000 2.904 275 W HA 0.207 10.441 4.660 9.290 0.000 0.265 275 W C 1.942 178.413 176.519 -0.079 0.000 1.138 275 W CA -0.152 57.118 57.345 -0.125 0.000 1.455 275 W CB 0.380 29.765 29.460 -0.125 0.000 0.924 275 W HN 0.232 nan 8.180 nan 0.000 0.619 276 E N -0.174 120.085 120.200 0.099 0.000 2.158 276 E HA -0.121 9.795 4.350 9.276 0.000 0.191 276 E C 0.216 176.858 176.600 0.071 0.000 0.982 276 E CA 0.966 57.416 56.400 0.084 0.000 0.823 276 E CB 0.149 29.885 29.700 0.059 0.000 0.766 276 E HN -0.104 nan 8.360 nan 0.000 0.468 277 D N -0.500 119.916 120.400 0.026 0.000 2.849 277 D HA 0.101 10.306 4.640 9.276 0.000 0.314 277 D C 0.519 176.843 176.300 0.039 0.000 1.210 277 D CA -0.186 53.860 54.000 0.075 0.000 0.756 277 D CB 0.045 40.952 40.800 0.179 0.000 1.222 277 D HN -0.115 nan 8.370 nan 0.000 0.521 278 R N 0.461 120.952 120.500 -0.014 0.000 2.094 278 R HA -0.217 9.689 4.340 9.276 0.000 0.239 278 R C 1.070 177.377 176.300 0.012 0.000 1.137 278 R CA 2.037 58.093 56.100 -0.073 0.000 0.943 278 R CB 0.340 30.576 30.300 -0.108 0.000 0.850 278 R HN 0.109 nan 8.270 nan 0.000 0.433 279 E N -0.811 119.409 120.200 0.034 0.000 2.051 279 E HA -0.093 9.823 4.350 9.276 0.000 0.192 279 E C 1.883 178.524 176.600 0.068 0.000 0.991 279 E CA 1.487 57.911 56.400 0.040 0.000 0.799 279 E CB -0.514 29.208 29.700 0.037 0.000 0.748 279 E HN 0.591 nan 8.360 nan 0.000 0.449 280 G N -0.259 108.611 108.800 0.117 0.000 2.418 280 G HA2 -0.321 9.205 3.960 9.276 0.000 0.217 280 G HA3 -0.321 9.205 3.960 9.276 0.000 0.217 280 G C 1.532 176.563 174.900 0.218 0.000 1.158 280 G CA 0.952 46.152 45.100 0.167 0.000 0.771 280 G HN 0.290 nan 8.290 nan 0.000 0.545 281 Y N 1.693 122.043 120.300 0.083 0.000 2.097 281 Y HA -0.168 9.889 4.550 9.178 0.000 0.282 281 Y C 2.683 178.556 175.900 -0.045 0.000 1.152 281 Y CA 2.342 60.422 58.100 -0.034 0.000 1.136 281 Y CB -0.502 37.806 38.460 -0.253 0.000 0.975 281 Y HN 0.283 nan 8.280 nan 0.000 0.498 282 N N -0.241 118.496 118.700 0.062 0.000 2.223 282 N HA -0.196 10.110 4.740 9.276 0.000 0.185 282 N C 1.818 177.275 175.510 -0.088 0.000 1.016 282 N CA 1.142 54.171 53.050 -0.035 0.000 0.863 282 N CB -0.183 38.309 38.487 0.010 0.000 0.983 282 N HN 0.312 nan 8.380 nan 0.000 0.429 283 K N 0.738 121.108 120.400 -0.050 0.000 2.057 283 K HA -0.086 9.800 4.320 9.276 0.000 0.206 283 K C 1.943 178.490 176.600 -0.087 0.000 1.050 283 K CA 0.656 56.911 56.287 -0.053 0.000 0.935 283 K CB -0.032 32.455 32.500 -0.023 0.000 0.715 283 K HN 0.048 nan 8.250 nan 0.000 0.439 284 L N 0.953 122.108 121.223 -0.114 0.000 2.027 284 L HA -0.121 9.784 4.340 9.276 0.000 0.206 284 L C 1.815 178.584 176.870 -0.168 0.000 1.074 284 L CA 1.468 56.212 54.840 -0.160 0.000 0.745 284 L CB -0.382 41.571 42.059 -0.176 0.000 0.898 284 L HN 0.132 nan 8.230 nan 0.000 0.433 285 L N -0.567 120.501 121.223 -0.259 0.000 2.056 285 L HA -0.137 9.768 4.340 9.276 0.000 0.207 285 L C 2.790 179.597 176.870 -0.106 0.000 1.078 285 L CA 1.849 56.566 54.840 -0.205 0.000 0.749 285 L CB -1.028 40.831 42.059 -0.333 0.000 0.901 285 L HN 0.535 nan 8.230 nan 0.000 0.433 286 S N -1.555 114.067 115.700 -0.129 0.000 2.402 286 S HA -0.206 9.830 4.470 9.276 0.000 0.229 286 S C 1.794 176.327 174.600 -0.112 0.000 1.021 286 S CA 1.124 59.246 58.200 -0.130 0.000 0.974 286 S CB -0.605 62.532 63.200 -0.105 0.000 0.800 286 S HN 0.486 nan 8.310 nan 0.000 0.484 287 D N 0.808 121.166 120.400 -0.070 0.000 2.117 287 D HA -0.128 10.078 4.640 9.276 0.000 0.197 287 D C 1.638 177.928 176.300 -0.016 0.000 0.987 287 D CA 1.142 55.112 54.000 -0.050 0.000 0.829 287 D CB -0.416 40.363 40.800 -0.035 0.000 0.961 287 D HN 0.382 nan 8.370 nan 0.000 0.460 288 F N 0.758 120.643 119.950 -0.109 0.000 2.134 288 F HA -0.069 10.028 4.527 9.283 0.000 0.299 288 F C 1.936 177.720 175.800 -0.025 0.000 1.097 288 F CA 1.322 59.313 58.000 -0.015 0.000 1.264 288 F CB -0.324 38.658 39.000 -0.030 0.000 1.001 288 F HN 0.018 nan 8.300 nan 0.000 0.479 289 I N 0.098 120.461 120.570 -0.346 0.000 2.202 289 I HA -0.304 9.431 4.170 9.276 0.000 0.242 289 I C 2.213 178.049 176.117 -0.468 0.000 1.091 289 I CA 1.253 62.066 61.300 -0.811 0.000 1.368 289 I CB -0.539 36.916 38.000 -0.908 0.000 1.058 289 I HN 0.130 nan 8.210 nan 0.000 0.410 290 L N 0.349 121.400 121.223 -0.286 0.000 2.456 290 L HA -0.153 9.753 4.340 9.276 0.000 0.224 290 L C 1.965 178.727 176.870 -0.179 0.000 1.148 290 L CA 1.065 55.795 54.840 -0.183 0.000 0.825 290 L CB -0.444 41.533 42.059 -0.136 0.000 0.937 290 L HN 0.195 nan 8.230 nan 0.000 0.450 291 K N -1.329 118.915 120.400 -0.261 0.000 2.374 291 K HA 0.097 9.983 4.320 9.276 0.000 0.196 291 K C 0.416 176.644 176.600 -0.620 0.000 1.023 291 K CA 0.234 56.284 56.287 -0.395 0.000 1.103 291 K CB 0.399 32.633 32.500 -0.444 0.000 0.848 291 K HN 0.319 nan 8.250 nan 0.000 0.528 292 H N 0.000 118.995 119.070 -0.125 0.000 2.637 292 H HA 0.129 10.248 4.556 9.272 0.000 0.245 292 H C -0.228 175.158 175.328 0.097 0.000 1.190 292 H CA -0.530 55.493 56.048 -0.041 0.000 0.934 292 H CB 0.390 30.081 29.762 -0.120 0.000 1.950 292 H HN -0.028 nan 8.280 nan 0.000 0.614 293 L N 0.000 121.294 121.223 0.118 0.000 2.949 293 L HA 0.000 9.906 4.340 9.276 0.000 0.249 293 L CA 0.000 54.909 54.840 0.115 0.000 0.813 293 L CB 0.000 42.084 42.059 0.041 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502