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 1xrq_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 DQVTPNVARV 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 0.000 176.635 176.600 0.058 0.000 1.382 4 E CA 0.000 56.429 56.400 0.048 0.000 0.976 4 E CB 0.000 29.726 29.700 0.043 0.000 0.812 5 c N 0.854 119.497 118.600 0.071 0.000 2.536 5 c HA 0.712 5.003 4.570 -0.465 0.000 0.396 5 c C 1.053 175.178 174.090 0.058 0.000 1.279 5 c CA -0.288 56.093 56.329 0.086 0.000 2.148 5 c CB -0.529 42.056 42.510 0.125 0.000 2.584 5 c HN 0.774 nan 8.230 nan 0.000 0.579 6 I N 2.621 123.220 120.570 0.048 0.000 2.496 6 I HA 0.234 4.125 4.170 -0.465 0.000 0.285 6 I C 0.091 176.162 176.117 -0.077 0.000 1.080 6 I CA 0.496 61.800 61.300 0.005 0.000 1.404 6 I CB 0.289 38.301 38.000 0.020 0.000 1.403 6 I HN 0.727 nan 8.210 nan 0.000 0.539 7 E N 5.655 125.794 120.200 -0.101 0.000 2.235 7 E HA 0.474 4.545 4.350 -0.465 0.000 0.265 7 E C -1.194 175.230 176.600 -0.292 0.000 0.940 7 E CA -0.935 55.344 56.400 -0.201 0.000 0.819 7 E CB 1.919 31.651 29.700 0.053 0.000 1.206 7 E HN 0.620 nan 8.360 nan 0.000 0.409 8 N N 0.467 118.867 118.700 -0.501 0.000 3.043 8 N HA 0.127 4.588 4.740 -0.465 0.000 0.243 8 N C -2.230 173.215 175.510 -0.109 0.000 1.347 8 N CA -0.551 52.298 53.050 -0.334 0.000 0.896 8 N CB 0.911 39.112 38.487 -0.477 0.000 1.501 8 N HN 0.521 nan 8.380 nan 0.000 0.504 9 Y N 1.476 121.797 120.300 0.036 0.000 2.787 9 Y HA 0.755 5.025 4.550 -0.466 0.000 0.352 9 Y C -0.770 175.314 175.900 0.305 0.000 1.027 9 Y CA -0.484 57.744 58.100 0.213 0.000 1.219 9 Y CB 0.274 38.854 38.460 0.201 0.000 1.110 9 Y HN 0.710 nan 8.280 nan 0.000 0.614 10 A N 4.326 127.271 122.820 0.207 0.000 2.281 10 A HA 0.497 4.538 4.320 -0.465 0.000 0.329 10 A C -0.874 176.593 177.584 -0.195 0.000 1.122 10 A CA -1.043 51.060 52.037 0.110 0.000 0.850 10 A CB 0.898 19.996 19.000 0.162 0.000 1.207 10 A HN 0.618 nan 8.150 nan 0.000 0.495 11 K N 0.952 121.098 120.400 -0.424 0.000 2.312 11 K HA 0.480 4.520 4.320 -0.465 0.000 0.287 11 K C -1.460 174.921 176.600 -0.365 0.000 1.062 11 K CA -0.062 55.812 56.287 -0.689 0.000 0.934 11 K CB 0.411 32.435 32.500 -0.793 0.000 1.027 11 K HN 0.383 nan 8.250 nan 0.000 0.478 12 V N 5.207 124.939 119.914 -0.303 0.000 2.409 12 V HA 0.116 3.956 4.120 -0.465 0.000 0.290 12 V C 0.003 175.991 176.094 -0.178 0.000 1.017 12 V CA -0.852 61.303 62.300 -0.241 0.000 0.841 12 V CB 0.883 32.550 31.823 -0.261 0.000 1.003 12 V HN 1.061 nan 8.190 nan 0.000 0.426 13 N N 3.700 122.307 118.700 -0.155 0.000 2.714 13 N HA -0.198 4.262 4.740 -0.465 0.000 0.250 13 N C 0.820 176.319 175.510 -0.019 0.000 1.117 13 N CA 2.210 55.206 53.050 -0.091 0.000 0.719 13 N CB -0.891 37.526 38.487 -0.117 0.000 1.081 13 N HN 1.450 nan 8.380 nan 0.000 0.557 14 G N -1.419 107.347 108.800 -0.057 0.000 3.038 14 G HA2 -0.177 3.503 3.960 -0.465 0.000 0.197 14 G HA3 -0.177 3.503 3.960 -0.465 0.000 0.197 14 G C 0.264 175.146 174.900 -0.031 0.000 1.925 14 G CA -0.051 45.042 45.100 -0.011 0.000 1.405 14 G HN 0.890 nan 8.290 nan 0.000 0.524 15 I N -1.104 119.482 120.570 0.026 0.000 3.078 15 I HA 0.774 4.665 4.170 -0.465 0.000 0.318 15 I C -0.044 176.017 176.117 -0.094 0.000 1.016 15 I CA -1.434 59.906 61.300 0.066 0.000 1.130 15 I CB 0.885 39.002 38.000 0.194 0.000 1.397 15 I HN 0.122 nan 8.210 nan 0.000 0.570 16 Y N 2.932 123.191 120.300 -0.069 0.000 2.365 16 Y HA 0.471 4.741 4.550 -0.466 0.000 0.340 16 Y C 0.079 175.759 175.900 -0.367 0.000 1.016 16 Y CA -0.407 57.502 58.100 -0.318 0.000 1.196 16 Y CB 0.794 38.907 38.460 -0.579 0.000 1.167 16 Y HN 0.234 nan 8.280 nan 0.000 0.509 17 I N 4.460 124.918 120.570 -0.187 0.000 2.433 17 I HA 0.127 4.018 4.170 -0.465 0.000 0.292 17 I C -0.549 175.628 176.117 0.100 0.000 1.001 17 I CA -1.397 59.901 61.300 -0.003 0.000 1.119 17 I CB 1.326 39.358 38.000 0.053 0.000 1.289 17 I HN 0.527 nan 8.210 nan 0.000 0.438 18 Y N 8.471 128.842 120.300 0.118 0.000 2.304 18 Y HA 0.504 4.774 4.550 -0.467 0.000 0.328 18 Y C -1.059 174.981 175.900 0.234 0.000 1.123 18 Y CA -0.357 57.852 58.100 0.181 0.000 1.218 18 Y CB 0.833 39.408 38.460 0.192 0.000 1.207 18 Y HN 0.457 nan 8.280 nan 0.000 0.495 19 Y N 2.269 122.061 120.300 -0.846 0.000 2.562 19 Y HA 0.635 4.905 4.550 -0.467 0.000 0.345 19 Y C -1.740 173.689 175.900 -0.784 0.000 1.045 19 Y CA -1.953 55.751 58.100 -0.661 0.000 1.028 19 Y CB 1.408 39.709 38.460 -0.265 0.000 1.297 19 Y HN 0.570 nan 8.280 nan 0.000 0.463 20 K N 2.686 122.912 120.400 -0.290 0.000 2.559 20 K HA 0.573 4.614 4.320 -0.465 0.000 0.249 20 K C -2.185 174.540 176.600 0.208 0.000 0.958 20 K CA -0.733 55.495 56.287 -0.099 0.000 0.901 20 K CB 1.133 33.641 32.500 0.014 0.000 1.124 20 K HN 0.783 nan 8.250 nan 0.000 0.437 21 L N 6.352 127.677 121.223 0.169 0.000 2.283 21 L HA 0.382 4.443 4.340 -0.465 0.000 0.281 21 L C -1.289 175.689 176.870 0.180 0.000 1.033 21 L CA -0.325 54.647 54.840 0.218 0.000 0.848 21 L CB 0.469 42.673 42.059 0.242 0.000 1.226 21 L HN 0.725 nan 8.230 nan 0.000 0.429 22 c N 4.877 123.602 118.600 0.208 0.000 2.218 22 c HA 0.285 4.576 4.570 -0.465 0.000 0.353 22 c C 0.702 174.859 174.090 0.112 0.000 1.070 22 c CA -1.144 55.284 56.329 0.166 0.000 1.497 22 c CB -1.333 41.309 42.510 0.220 0.000 1.951 22 c HN 0.618 nan 8.230 nan 0.000 0.493 23 K N 2.059 122.516 120.400 0.094 0.000 2.448 23 K HA 0.344 4.385 4.320 -0.465 0.000 0.278 23 K C 0.434 177.062 176.600 0.047 0.000 1.009 23 K CA 0.279 56.607 56.287 0.068 0.000 0.995 23 K CB 0.717 33.257 32.500 0.066 0.000 0.917 23 K HN 0.744 nan 8.250 nan 0.000 0.481 24 A N 5.202 128.037 122.820 0.026 0.000 2.328 24 A HA 0.279 4.320 4.320 -0.465 0.000 0.284 24 A C -1.638 175.954 177.584 0.012 0.000 1.160 24 A CA -1.526 50.519 52.037 0.014 0.000 0.818 24 A CB 0.405 19.402 19.000 -0.006 0.000 1.087 24 A HN 0.464 nan 8.150 nan 0.000 0.504 25 P HA -0.229 nan 4.420 nan 0.000 0.210 25 P C 0.488 177.792 177.300 0.005 0.000 1.151 25 P CA 1.776 64.882 63.100 0.010 0.000 0.949 25 P CB 0.270 31.975 31.700 0.008 0.000 0.786 26 E N -0.399 119.800 120.200 -0.001 0.000 2.884 26 E HA 0.096 4.166 4.350 -0.465 0.000 0.221 26 E C -0.388 176.205 176.600 -0.011 0.000 1.137 26 E CA -0.411 55.986 56.400 -0.005 0.000 1.160 26 E CB -0.367 29.329 29.700 -0.007 0.000 1.385 26 E HN 0.273 nan 8.360 nan 0.000 0.442 27 E N 1.001 121.195 120.200 -0.011 0.000 2.413 27 E HA -0.020 4.050 4.350 -0.465 0.000 0.263 27 E C 0.052 176.640 176.600 -0.021 0.000 1.015 27 E CA 0.032 56.421 56.400 -0.020 0.000 0.916 27 E CB 1.121 30.807 29.700 -0.023 0.000 0.947 27 E HN 0.089 nan 8.360 nan 0.000 0.440 28 K N 1.608 121.992 120.400 -0.025 0.000 2.399 28 K HA 0.350 4.391 4.320 -0.465 0.000 0.196 28 K C -0.417 176.185 176.600 0.002 0.000 1.103 28 K CA 0.623 56.900 56.287 -0.017 0.000 0.986 28 K CB 1.446 33.931 32.500 -0.025 0.000 0.952 28 K HN 0.580 nan 8.250 nan 0.000 0.541 29 A N 0.433 123.251 122.820 -0.003 0.000 2.612 29 A HA 0.605 4.645 4.320 -0.465 0.000 0.293 29 A C -1.627 175.947 177.584 -0.017 0.000 1.075 29 A CA -0.874 51.191 52.037 0.046 0.000 0.680 29 A CB 1.197 20.323 19.000 0.209 0.000 1.279 29 A HN 0.004 nan 8.150 nan 0.000 0.411 30 K N 0.527 120.897 120.400 -0.051 0.000 2.274 30 K HA 0.575 4.616 4.320 -0.465 0.000 0.262 30 K C -1.473 175.078 176.600 -0.082 0.000 0.961 30 K CA -0.561 55.616 56.287 -0.184 0.000 0.833 30 K CB 2.119 34.303 32.500 -0.527 0.000 1.102 30 K HN 0.505 nan 8.250 nan 0.000 0.436 31 L N 3.903 125.079 121.223 -0.079 0.000 2.313 31 L HA 0.481 4.542 4.340 -0.465 0.000 0.283 31 L C -0.829 175.991 176.870 -0.084 0.000 1.013 31 L CA -0.364 54.457 54.840 -0.032 0.000 0.816 31 L CB 1.416 43.433 42.059 -0.070 0.000 1.236 31 L HN 0.691 nan 8.230 nan 0.000 0.419 32 M N 4.280 123.853 119.600 -0.044 0.000 2.318 32 M HA 0.570 4.771 4.480 -0.465 0.000 0.347 32 M C -0.546 175.725 176.300 -0.048 0.000 1.175 32 M CA -0.254 55.025 55.300 -0.036 0.000 1.075 32 M CB 1.457 34.034 32.600 -0.038 0.000 1.614 32 M HN 0.828 nan 8.290 nan 0.000 0.456 33 T N 2.426 116.961 114.554 -0.032 0.000 2.887 33 T HA 0.714 4.785 4.350 -0.465 0.000 0.288 33 T C -0.642 174.056 174.700 -0.003 0.000 1.021 33 T CA -1.015 61.056 62.100 -0.049 0.000 1.000 33 T CB 1.438 70.218 68.868 -0.147 0.000 1.034 33 T HN 0.735 nan 8.240 nan 0.000 0.467 34 M N 4.359 123.915 119.600 -0.073 0.000 2.093 34 M HA 0.319 4.519 4.480 -0.465 0.000 0.297 34 M C 0.155 176.355 176.300 -0.167 0.000 0.938 34 M CA -0.894 54.291 55.300 -0.192 0.000 0.920 34 M CB 1.384 33.892 32.600 -0.155 0.000 1.517 34 M HN 0.820 nan 8.290 nan 0.000 0.427 35 H N 1.223 120.245 119.070 -0.080 0.000 2.745 35 H HA 0.499 4.774 4.556 -0.467 0.000 0.373 35 H C 0.166 175.635 175.328 0.235 0.000 1.226 35 H CA -0.151 55.931 56.048 0.058 0.000 1.435 35 H CB 0.502 30.327 29.762 0.104 0.000 1.461 35 H HN 0.738 nan 8.280 nan 0.000 0.616 36 G N -1.000 108.129 108.800 0.548 0.000 2.582 36 G HA2 0.455 4.136 3.960 -0.465 0.000 0.232 36 G HA3 0.455 4.136 3.960 -0.465 0.000 0.232 36 G C 0.471 175.588 174.900 0.362 0.000 1.458 36 G CA 0.029 45.402 45.100 0.456 0.000 1.062 36 G HN 1.093 nan 8.290 nan 0.000 0.566 37 G N -0.594 108.340 108.800 0.223 0.000 2.222 37 G HA2 -0.067 3.614 3.960 -0.465 0.000 0.218 37 G HA3 -0.067 3.614 3.960 -0.465 0.000 0.218 37 G C -2.551 172.351 174.900 0.004 0.000 1.450 37 G CA 0.111 45.280 45.100 0.115 0.000 1.361 37 G HN 0.864 nan 8.290 nan 0.000 0.474 38 P HA 0.444 nan 4.420 nan 0.000 0.275 38 P C 0.573 177.736 177.300 -0.227 0.000 1.228 38 P CA 1.737 64.341 63.100 -0.826 0.000 0.786 38 P CB 1.071 31.839 31.700 -1.552 0.000 0.927 39 G N 0.970 109.665 108.800 -0.176 0.000 2.155 39 G HA2 -0.136 3.545 3.960 -0.465 0.000 0.135 39 G HA3 -0.136 3.545 3.960 -0.465 0.000 0.135 39 G C 0.079 174.934 174.900 -0.075 0.000 1.023 39 G CA -0.160 44.886 45.100 -0.089 0.000 0.688 39 G HN 0.402 nan 8.290 nan 0.000 0.499 40 M N -0.249 119.321 119.600 -0.050 0.000 2.318 40 M HA 0.724 4.924 4.480 -0.465 0.000 0.214 40 M C 1.072 177.134 176.300 -0.396 0.000 0.726 40 M CA 0.336 55.553 55.300 -0.139 0.000 1.873 40 M CB 0.869 33.433 32.600 -0.060 0.000 1.118 40 M HN 0.737 nan 8.290 nan 0.000 0.908 41 S N -1.342 114.059 115.700 -0.498 0.000 2.636 41 S HA 0.269 4.460 4.470 -0.465 0.000 0.268 41 S C 0.135 174.529 174.600 -0.344 0.000 1.159 41 S CA -0.705 57.104 58.200 -0.652 0.000 0.815 41 S CB 0.568 63.611 63.200 -0.263 0.000 1.130 41 S HN 0.768 nan 8.310 nan 0.000 0.471 42 H N 0.429 119.366 119.070 -0.222 0.000 2.495 42 H HA 0.010 4.287 4.556 -0.465 0.000 0.287 42 H C 0.858 176.175 175.328 -0.018 0.000 1.033 42 H CA 1.518 57.578 56.048 0.020 0.000 1.307 42 H CB -0.896 28.979 29.762 0.190 0.000 1.401 42 H HN 0.703 nan 8.280 nan 0.000 0.555 43 D N 1.467 121.412 120.400 -0.758 0.000 2.191 43 D HA -0.253 4.108 4.640 -0.465 0.000 0.190 43 D C 1.645 177.879 176.300 -0.110 0.000 1.007 43 D CA 2.157 55.843 54.000 -0.524 0.000 0.865 43 D CB -0.465 40.224 40.800 -0.184 0.000 0.929 43 D HN 0.714 nan 8.370 nan 0.000 0.447 44 Y N -0.113 120.162 120.300 -0.041 0.000 2.502 44 Y HA 0.269 4.536 4.550 -0.470 0.000 0.295 44 Y C 1.551 177.651 175.900 0.334 0.000 1.193 44 Y CA 0.065 58.274 58.100 0.180 0.000 1.295 44 Y CB -0.423 38.073 38.460 0.060 0.000 1.059 44 Y HN -0.080 nan 8.280 nan 0.000 0.514 45 L N 0.136 121.217 121.223 -0.237 0.000 2.766 45 L HA 0.187 4.248 4.340 -0.465 0.000 0.242 45 L C 1.519 178.429 176.870 0.067 0.000 1.136 45 L CA -0.057 54.683 54.840 -0.166 0.000 0.933 45 L CB 0.106 42.109 42.059 -0.093 0.000 1.241 45 L HN 0.287 nan 8.230 nan 0.000 0.522 46 L N 0.201 121.344 121.223 -0.133 0.000 2.349 46 L HA -0.188 3.872 4.340 -0.465 0.000 0.220 46 L C 2.657 179.432 176.870 -0.159 0.000 1.130 46 L CA 1.340 56.009 54.840 -0.286 0.000 0.791 46 L CB -0.425 41.476 42.059 -0.263 0.000 0.918 46 L HN 0.434 nan 8.230 nan 0.000 0.444 47 S N -0.312 115.129 115.700 -0.432 0.000 2.423 47 S HA -0.134 4.057 4.470 -0.465 0.000 0.231 47 S C 1.712 176.180 174.600 -0.220 0.000 1.014 47 S CA 0.605 58.451 58.200 -0.591 0.000 0.965 47 S CB -0.424 61.985 63.200 -1.318 0.000 0.785 47 S HN 0.268 nan 8.310 nan 0.000 0.495 48 L N 1.684 122.872 121.223 -0.059 0.000 2.549 48 L HA 0.191 4.252 4.340 -0.465 0.000 0.229 48 L C 2.570 179.504 176.870 0.107 0.000 1.158 48 L CA 0.949 55.820 54.840 0.051 0.000 0.842 48 L CB -0.903 41.195 42.059 0.065 0.000 0.952 48 L HN 0.335 nan 8.230 nan 0.000 0.452 49 R N 0.029 120.651 120.500 0.202 0.000 2.120 49 R HA -0.180 3.881 4.340 -0.465 0.000 0.234 49 R C 1.504 177.853 176.300 0.081 0.000 1.123 49 R CA 1.354 57.581 56.100 0.212 0.000 0.975 49 R CB -0.103 30.310 30.300 0.188 0.000 0.866 49 R HN 0.342 nan 8.270 nan 0.000 0.446 50 D N 0.506 120.922 120.400 0.028 0.000 2.228 50 D HA -0.221 4.139 4.640 -0.465 0.000 0.203 50 D C 1.589 177.887 176.300 -0.003 0.000 0.988 50 D CA 1.315 55.317 54.000 0.005 0.000 0.864 50 D CB -0.163 40.627 40.800 -0.017 0.000 0.928 50 D HN 0.373 nan 8.370 nan 0.000 0.469 51 M N 0.391 119.985 119.600 -0.011 0.000 2.629 51 M HA -0.080 4.121 4.480 -0.465 0.000 0.257 51 M C 1.740 178.022 176.300 -0.030 0.000 1.071 51 M CA 1.032 56.310 55.300 -0.037 0.000 1.077 51 M CB -0.393 32.167 32.600 -0.067 0.000 1.423 51 M HN 0.083 nan 8.290 nan 0.000 0.508 52 T N -2.465 112.088 114.554 -0.001 0.000 3.055 52 T HA -0.029 4.041 4.350 -0.465 0.000 0.265 52 T C 1.552 176.250 174.700 -0.002 0.000 1.111 52 T CA 0.620 62.723 62.100 0.004 0.000 1.118 52 T CB -0.153 68.735 68.868 0.034 0.000 0.909 52 T HN 0.389 nan 8.240 nan 0.000 0.501 53 K N 0.808 121.205 120.400 -0.004 0.000 2.432 53 K HA 0.059 4.100 4.320 -0.465 0.000 0.196 53 K C 1.133 177.722 176.600 -0.018 0.000 1.038 53 K CA 0.606 56.889 56.287 -0.007 0.000 0.986 53 K CB 0.198 32.696 32.500 -0.004 0.000 0.782 53 K HN 0.303 nan 8.250 nan 0.000 0.485 54 E N -0.135 120.047 120.200 -0.030 0.000 2.496 54 E HA 0.100 4.170 4.350 -0.465 0.000 0.200 54 E C 0.476 177.048 176.600 -0.047 0.000 1.016 54 E CA -0.058 56.316 56.400 -0.043 0.000 0.962 54 E CB 0.634 30.298 29.700 -0.059 0.000 1.071 54 E HN 0.349 nan 8.360 nan 0.000 0.457 55 G N 1.721 110.500 108.800 -0.034 0.000 2.221 55 G HA2 -0.283 3.398 3.960 -0.465 0.000 0.265 55 G HA3 -0.283 3.398 3.960 -0.465 0.000 0.265 55 G C 0.127 175.000 174.900 -0.045 0.000 1.041 55 G CA 0.151 45.232 45.100 -0.033 0.000 0.807 55 G HN 0.309 nan 8.290 nan 0.000 0.502 56 I N 1.132 121.672 120.570 -0.051 0.000 2.410 56 I HA 0.273 4.164 4.170 -0.465 0.000 0.286 56 I C 0.389 176.475 176.117 -0.051 0.000 1.009 56 I CA -0.717 60.542 61.300 -0.068 0.000 1.111 56 I CB 1.831 39.768 38.000 -0.104 0.000 1.262 56 I HN 0.004 nan 8.210 nan 0.000 0.443 57 T N 5.808 120.331 114.554 -0.052 0.000 2.814 57 T HA 0.313 4.384 4.350 -0.465 0.000 0.297 57 T C 0.062 174.721 174.700 -0.068 0.000 0.956 57 T CA -0.285 61.794 62.100 -0.036 0.000 1.123 57 T CB 1.090 69.938 68.868 -0.034 0.000 0.902 57 T HN 0.204 nan 8.240 nan 0.000 0.528 58 V N 5.037 124.914 119.914 -0.063 0.000 2.384 58 V HA 0.393 4.234 4.120 -0.465 0.000 0.287 58 V C -0.219 175.750 176.094 -0.209 0.000 1.020 58 V CA -0.976 61.196 62.300 -0.213 0.000 0.850 58 V CB 1.375 32.987 31.823 -0.351 0.000 0.987 58 V HN 0.681 nan 8.190 nan 0.000 0.436 59 L N 6.331 127.440 121.223 -0.190 0.000 2.255 59 L HA 0.639 4.699 4.340 -0.465 0.000 0.289 59 L C -0.923 175.893 176.870 -0.091 0.000 1.046 59 L CA 0.368 55.202 54.840 -0.011 0.000 0.816 59 L CB 0.188 42.334 42.059 0.144 0.000 1.197 59 L HN 0.408 nan 8.230 nan 0.000 0.427 60 F N 5.805 125.851 119.950 0.160 0.000 2.425 60 F HA 0.666 4.911 4.527 -0.471 0.000 0.331 60 F C -0.337 175.553 175.800 0.150 0.000 1.085 60 F CA -0.087 58.012 58.000 0.165 0.000 1.028 60 F CB 1.426 40.553 39.000 0.211 0.000 1.177 60 F HN 0.561 nan 8.300 nan 0.000 0.487 61 Y N -0.841 119.577 120.300 0.198 0.000 2.573 61 Y HA 0.452 4.723 4.550 -0.465 0.000 0.328 61 Y C -2.181 173.862 175.900 0.239 0.000 1.170 61 Y CA -1.742 56.406 58.100 0.080 0.000 1.078 61 Y CB 0.730 39.217 38.460 0.045 0.000 1.341 61 Y HN 0.418 nan 8.280 nan 0.000 0.459 62 D N 3.857 124.370 120.400 0.189 0.000 2.280 62 D HA 0.246 4.606 4.640 -0.465 0.000 0.243 62 D C -0.459 175.962 176.300 0.202 0.000 1.129 62 D CA -0.139 53.944 54.000 0.140 0.000 0.848 62 D CB 1.605 42.460 40.800 0.091 0.000 1.107 62 D HN 0.661 nan 8.370 nan 0.000 0.471 63 Q N 0.837 120.737 119.800 0.165 0.000 2.535 63 Q HA 0.214 4.275 4.340 -0.465 0.000 0.228 63 Q C 0.208 176.218 176.000 0.015 0.000 1.062 63 Q CA -0.639 55.204 55.803 0.068 0.000 0.967 63 Q CB 0.302 28.903 28.738 -0.228 0.000 1.273 63 Q HN 0.502 nan 8.270 nan 0.000 0.554 64 F N -0.673 119.354 119.950 0.129 0.000 2.604 64 F HA 0.169 4.417 4.527 -0.464 0.000 0.390 64 F C 1.305 177.115 175.800 0.018 0.000 1.053 64 F CA 0.213 58.284 58.000 0.119 0.000 1.256 64 F CB -0.481 38.660 39.000 0.234 0.000 0.996 64 F HN 0.742 nan 8.300 nan 0.000 0.564 65 G N 1.791 110.691 108.800 0.165 0.000 2.186 65 G HA2 -0.318 3.363 3.960 -0.465 0.000 0.266 65 G HA3 -0.318 3.363 3.960 -0.465 0.000 0.266 65 G C -0.045 174.813 174.900 -0.071 0.000 0.982 65 G CA 0.111 45.240 45.100 0.048 0.000 0.670 65 G HN 1.013 nan 8.290 nan 0.000 0.533 66 C N -0.561 118.678 119.300 -0.103 0.000 2.399 66 C HA 0.860 5.041 4.460 -0.465 0.000 0.348 66 C C 2.047 176.897 174.990 -0.234 0.000 1.183 66 C CA 0.236 59.158 59.018 -0.160 0.000 2.023 66 C CB 0.854 28.517 27.740 -0.128 0.000 2.361 66 C HN 1.780 nan 8.230 nan 0.000 0.521 67 G N 2.449 110.940 108.800 -0.514 0.000 2.699 67 G HA2 -0.336 3.345 3.960 -0.465 0.000 0.351 67 G HA3 -0.336 3.345 3.960 -0.465 0.000 0.351 67 G C 0.744 175.218 174.900 -0.709 0.000 1.191 67 G CA 1.289 45.685 45.100 -1.173 0.000 0.953 67 G HN 0.823 nan 8.290 nan 0.000 0.557 68 R N 0.646 120.926 120.500 -0.367 0.000 2.393 68 R HA 0.451 4.512 4.340 -0.465 0.000 0.244 68 R C 0.563 176.994 176.300 0.218 0.000 0.920 68 R CA 0.396 56.444 56.100 -0.087 0.000 1.076 68 R CB 0.629 30.774 30.300 -0.259 0.000 1.119 68 R HN 0.278 nan 8.270 nan 0.000 0.524 69 S N 0.939 116.747 115.700 0.179 0.000 2.646 69 S HA 0.101 4.292 4.470 -0.465 0.000 0.276 69 S C -0.027 174.719 174.600 0.244 0.000 1.222 69 S CA -0.759 57.592 58.200 0.251 0.000 1.014 69 S CB 1.722 65.040 63.200 0.196 0.000 0.991 69 S HN 0.184 nan 8.310 nan 0.000 0.533 70 E N 0.983 121.337 120.200 0.257 0.000 2.404 70 E HA 0.021 4.092 4.350 -0.465 0.000 0.261 70 E C -0.232 176.529 176.600 0.268 0.000 1.074 70 E CA -0.048 56.518 56.400 0.276 0.000 0.917 70 E CB 0.504 30.382 29.700 0.297 0.000 0.965 70 E HN 0.590 nan 8.360 nan 0.000 0.433 71 E N 4.583 124.945 120.200 0.270 0.000 2.174 71 E HA 0.282 4.352 4.350 -0.465 0.000 0.282 71 E C -2.167 174.649 176.600 0.360 0.000 0.992 71 E CA -2.109 54.493 56.400 0.335 0.000 0.803 71 E CB 1.086 30.982 29.700 0.326 0.000 1.090 71 E HN 0.328 nan 8.360 nan 0.000 0.396 72 P HA 0.125 nan 4.420 nan 0.000 0.297 72 P C -0.730 176.707 177.300 0.228 0.000 1.307 72 P CA -0.514 62.761 63.100 0.290 0.000 0.773 72 P CB 0.546 32.371 31.700 0.208 0.000 1.265 73 D N -0.468 119.941 120.400 0.014 0.000 2.450 73 D HA -0.072 4.289 4.640 -0.465 0.000 0.247 73 D C 1.324 177.466 176.300 -0.262 0.000 1.162 73 D CA 0.446 54.385 54.000 -0.103 0.000 0.879 73 D CB 0.465 41.191 40.800 -0.124 0.000 1.163 73 D HN 0.294 nan 8.370 nan 0.000 0.472 74 Q N 2.420 121.908 119.800 -0.519 0.000 2.458 74 Q HA -0.239 3.821 4.340 -0.465 0.000 0.215 74 Q C 1.401 177.060 176.000 -0.567 0.000 0.989 74 Q CA 1.624 56.784 55.803 -1.071 0.000 0.895 74 Q CB 0.007 28.283 28.738 -0.770 0.000 0.934 74 Q HN 0.578 nan 8.270 nan 0.000 0.475 75 S N -0.672 114.844 115.700 -0.307 0.000 2.461 75 S HA -0.031 4.160 4.470 -0.465 0.000 0.228 75 S C 1.270 175.772 174.600 -0.162 0.000 1.005 75 S CA 0.456 58.547 58.200 -0.181 0.000 0.942 75 S CB 0.079 63.193 63.200 -0.143 0.000 0.776 75 S HN 0.352 nan 8.310 nan 0.000 0.514 76 K N 0.614 120.870 120.400 -0.240 0.000 2.417 76 K HA 0.213 4.254 4.320 -0.465 0.000 0.196 76 K C -0.327 176.136 176.600 -0.228 0.000 1.023 76 K CA -0.118 55.898 56.287 -0.451 0.000 1.122 76 K CB -0.215 31.677 32.500 -1.012 0.000 0.850 76 K HN 0.490 nan 8.250 nan 0.000 0.521 77 F N 3.119 122.953 119.950 -0.194 0.000 2.651 77 F HA -0.022 4.226 4.527 -0.464 0.000 0.369 77 F C 0.945 176.822 175.800 0.129 0.000 1.187 77 F CA -0.363 57.685 58.000 0.082 0.000 1.335 77 F CB -0.254 38.854 39.000 0.179 0.000 1.707 77 F HN -0.014 nan 8.300 nan 0.000 0.637 78 T N -3.424 111.266 114.554 0.228 0.000 2.916 78 T HA 0.445 4.516 4.350 -0.465 0.000 0.292 78 T C 1.052 175.917 174.700 0.275 0.000 1.055 78 T CA -0.781 61.450 62.100 0.219 0.000 1.009 78 T CB 1.868 70.824 68.868 0.146 0.000 1.118 78 T HN 0.184 nan 8.240 nan 0.000 0.497 79 I N 0.560 121.230 120.570 0.166 0.000 2.252 79 I HA -0.122 3.769 4.170 -0.465 0.000 0.245 79 I C 1.946 178.157 176.117 0.156 0.000 1.102 79 I CA 1.244 62.606 61.300 0.103 0.000 1.385 79 I CB -0.289 37.543 38.000 -0.280 0.000 1.064 79 I HN 0.699 nan 8.210 nan 0.000 0.414 80 D N 0.179 120.680 120.400 0.169 0.000 2.221 80 D HA -0.248 4.113 4.640 -0.465 0.000 0.204 80 D C 1.867 178.286 176.300 0.199 0.000 0.982 80 D CA 1.388 55.498 54.000 0.184 0.000 0.857 80 D CB -0.257 40.646 40.800 0.172 0.000 0.934 80 D HN 0.391 nan 8.370 nan 0.000 0.475 81 Y N 1.403 121.733 120.300 0.050 0.000 2.263 81 Y HA 0.026 4.297 4.550 -0.465 0.000 0.292 81 Y C 2.359 178.292 175.900 0.055 0.000 1.130 81 Y CA 1.509 59.588 58.100 -0.034 0.000 1.179 81 Y CB -0.484 37.823 38.460 -0.256 0.000 0.998 81 Y HN -0.067 nan 8.280 nan 0.000 0.532 82 G N -0.350 108.541 108.800 0.151 0.000 2.418 82 G HA2 -0.227 3.454 3.960 -0.465 0.000 0.217 82 G HA3 -0.227 3.454 3.960 -0.465 0.000 0.217 82 G C 1.718 176.680 174.900 0.104 0.000 1.158 82 G CA 1.470 46.715 45.100 0.241 0.000 0.771 82 G HN 0.340 nan 8.290 nan 0.000 0.545 83 V N 0.921 120.928 119.914 0.156 0.000 2.287 83 V HA -0.174 3.667 4.120 -0.465 0.000 0.248 83 V C 2.825 179.051 176.094 0.219 0.000 1.053 83 V CA 2.107 64.570 62.300 0.273 0.000 1.027 83 V CB -0.414 31.598 31.823 0.315 0.000 0.646 83 V HN 0.294 nan 8.190 nan 0.000 0.447 84 E N -0.078 120.184 120.200 0.103 0.000 2.077 84 E HA -0.239 3.831 4.350 -0.465 0.000 0.193 84 E C 2.182 178.693 176.600 -0.149 0.000 0.989 84 E CA 1.406 57.814 56.400 0.013 0.000 0.800 84 E CB -0.260 29.454 29.700 0.023 0.000 0.746 84 E HN 0.764 nan 8.360 nan 0.000 0.452 85 E N 0.640 120.679 120.200 -0.270 0.000 2.038 85 E HA -0.194 3.876 4.350 -0.465 0.000 0.195 85 E C 2.024 178.472 176.600 -0.254 0.000 1.000 85 E CA 1.182 57.404 56.400 -0.296 0.000 0.803 85 E CB -0.048 29.478 29.700 -0.290 0.000 0.750 85 E HN 0.175 nan 8.360 nan 0.000 0.448 86 A N 1.135 123.851 122.820 -0.174 0.000 1.873 86 A HA -0.296 3.745 4.320 -0.465 0.000 0.218 86 A C 2.098 179.497 177.584 -0.308 0.000 1.193 86 A CA 2.138 54.013 52.037 -0.270 0.000 0.629 86 A CB -0.849 18.041 19.000 -0.182 0.000 0.826 86 A HN 0.383 nan 8.150 nan 0.000 0.447 87 E N 0.315 120.416 120.200 -0.165 0.000 2.058 87 E HA -0.098 3.972 4.350 -0.465 0.000 0.194 87 E C 2.007 178.392 176.600 -0.359 0.000 0.997 87 E CA 1.898 58.126 56.400 -0.287 0.000 0.801 87 E CB -0.635 28.660 29.700 -0.675 0.000 0.746 87 E HN 0.472 nan 8.360 nan 0.000 0.450 88 A N 0.605 123.238 122.820 -0.311 0.000 1.892 88 A HA -0.181 3.860 4.320 -0.465 0.000 0.218 88 A C 2.278 179.650 177.584 -0.353 0.000 1.188 88 A CA 1.812 53.673 52.037 -0.293 0.000 0.631 88 A CB -0.985 17.867 19.000 -0.247 0.000 0.822 88 A HN 0.409 nan 8.150 nan 0.000 0.447 89 L N -0.216 120.753 121.223 -0.423 0.000 2.017 89 L HA -0.115 3.946 4.340 -0.465 0.000 0.208 89 L C 2.475 179.012 176.870 -0.556 0.000 1.073 89 L CA 2.411 56.923 54.840 -0.547 0.000 0.745 89 L CB -0.643 40.992 42.059 -0.706 0.000 0.894 89 L HN 0.479 nan 8.230 nan 0.000 0.432 90 R N -1.113 119.123 120.500 -0.440 0.000 2.083 90 R HA -0.192 3.869 4.340 -0.465 0.000 0.237 90 R C 2.449 178.570 176.300 -0.298 0.000 1.137 90 R CA 1.862 57.788 56.100 -0.289 0.000 0.951 90 R CB -0.553 29.637 30.300 -0.184 0.000 0.851 90 R HN 0.503 nan 8.270 nan 0.000 0.434 91 S N 0.297 115.806 115.700 -0.318 0.000 2.368 91 S HA -0.140 4.051 4.470 -0.465 0.000 0.224 91 S C 1.889 176.320 174.600 -0.282 0.000 1.029 91 S CA 1.477 59.518 58.200 -0.266 0.000 0.988 91 S CB -0.155 62.885 63.200 -0.268 0.000 0.838 91 S HN 0.411 nan 8.310 nan 0.000 0.462 92 K N 0.210 120.402 120.400 -0.346 0.000 2.209 92 K HA -0.014 4.027 4.320 -0.465 0.000 0.204 92 K C 1.718 178.067 176.600 -0.419 0.000 1.048 92 K CA 1.294 57.376 56.287 -0.343 0.000 0.940 92 K CB -0.085 32.194 32.500 -0.368 0.000 0.729 92 K HN 0.420 nan 8.250 nan 0.000 0.451 93 L N -1.137 119.699 121.223 -0.644 0.000 2.425 93 L HA 0.124 4.185 4.340 -0.465 0.000 0.215 93 L C 0.798 177.184 176.870 -0.806 0.000 1.065 93 L CA 0.080 54.385 54.840 -0.891 0.000 0.842 93 L CB 0.244 41.412 42.059 -1.485 0.000 1.033 93 L HN 0.054 nan 8.230 nan 0.000 0.474 94 F N -0.530 119.325 119.950 -0.158 0.000 2.729 94 F HA 0.473 4.722 4.527 -0.465 0.000 0.315 94 F C 1.690 177.429 175.800 -0.102 0.000 1.102 94 F CA -0.125 57.806 58.000 -0.114 0.000 1.204 94 F CB -0.386 38.547 39.000 -0.111 0.000 1.052 94 F HN 0.054 nan 8.300 nan 0.000 0.551 95 G N 1.922 110.705 108.800 -0.028 0.000 3.284 95 G HA2 -0.406 3.275 3.960 -0.465 0.000 0.351 95 G HA3 -0.406 3.275 3.960 -0.465 0.000 0.351 95 G C 0.989 175.876 174.900 -0.021 0.000 1.232 95 G CA 1.137 46.213 45.100 -0.039 0.000 1.001 95 G HN 0.350 nan 8.290 nan 0.000 0.639 96 N N 1.656 120.373 118.700 0.027 0.000 2.299 96 N HA 0.188 4.649 4.740 -0.465 0.000 0.246 96 N C -0.106 175.450 175.510 0.076 0.000 1.254 96 N CA 0.266 53.353 53.050 0.061 0.000 0.879 96 N CB 1.287 39.808 38.487 0.057 0.000 1.214 96 N HN 0.770 nan 8.380 nan 0.000 0.510 97 E N 1.552 121.792 120.200 0.066 0.000 2.313 97 E HA 0.139 4.209 4.350 -0.465 0.000 0.276 97 E C -0.513 176.091 176.600 0.007 0.000 1.031 97 E CA -0.327 56.086 56.400 0.022 0.000 0.857 97 E CB 0.988 30.685 29.700 -0.006 0.000 1.040 97 E HN -0.046 nan 8.360 nan 0.000 0.408 98 K N 2.811 123.191 120.400 -0.033 0.000 2.276 98 K HA 0.217 4.257 4.320 -0.465 0.000 0.283 98 K C -0.184 176.310 176.600 -0.177 0.000 1.044 98 K CA -0.446 55.801 56.287 -0.066 0.000 0.944 98 K CB 1.182 33.619 32.500 -0.104 0.000 1.012 98 K HN 0.379 nan 8.250 nan 0.000 0.472 99 V N -0.368 119.436 119.914 -0.183 0.000 3.158 99 V HA 0.581 4.422 4.120 -0.465 0.000 0.311 99 V C -0.824 175.093 176.094 -0.295 0.000 1.181 99 V CA -1.231 60.921 62.300 -0.248 0.000 1.054 99 V CB 1.035 32.733 31.823 -0.209 0.000 1.085 99 V HN 0.468 nan 8.190 nan 0.000 0.446 100 F N 1.435 121.342 119.950 -0.072 0.000 2.394 100 F HA 0.717 4.970 4.527 -0.457 0.000 0.340 100 F C -0.112 175.670 175.800 -0.031 0.000 1.105 100 F CA -0.382 57.603 58.000 -0.025 0.000 1.124 100 F CB 1.605 40.591 39.000 -0.024 0.000 1.145 100 F HN 0.411 nan 8.300 nan 0.000 0.505 101 L N 5.934 127.252 121.223 0.159 0.000 2.313 101 L HA 0.560 4.621 4.340 -0.465 0.000 0.283 101 L C -0.813 176.102 176.870 0.074 0.000 1.013 101 L CA -0.572 54.303 54.840 0.058 0.000 0.816 101 L CB 1.227 43.291 42.059 0.008 0.000 1.236 101 L HN 0.593 nan 8.230 nan 0.000 0.419 102 M N 4.676 124.290 119.600 0.023 0.000 2.253 102 M HA 0.716 4.917 4.480 -0.465 0.000 0.314 102 M C -0.815 175.476 176.300 -0.016 0.000 1.019 102 M CA -0.361 54.945 55.300 0.010 0.000 0.932 102 M CB 1.253 33.850 32.600 -0.006 0.000 1.606 102 M HN 0.699 nan 8.290 nan 0.000 0.430 103 G N 1.852 110.646 108.800 -0.010 0.000 2.519 103 G HA2 0.610 4.290 3.960 -0.465 0.000 0.307 103 G HA3 0.610 4.290 3.960 -0.465 0.000 0.307 103 G C -1.791 173.106 174.900 -0.005 0.000 1.266 103 G CA -0.479 44.605 45.100 -0.026 0.000 0.970 103 G HN 0.694 nan 8.290 nan 0.000 0.481 104 S N 0.805 116.514 115.700 0.015 0.000 2.605 104 S HA 0.643 4.833 4.470 -0.465 0.000 0.308 104 S C 0.605 175.290 174.600 0.142 0.000 1.113 104 S CA 0.657 58.884 58.200 0.046 0.000 1.049 104 S CB 1.029 64.259 63.200 0.050 0.000 1.001 104 S HN 1.806 nan 8.310 nan 0.000 0.480 105 S N 3.532 119.320 115.700 0.147 0.000 4.114 105 S HA -0.349 3.841 4.470 -0.465 0.000 0.618 105 S C 0.893 175.624 174.600 0.218 0.000 1.937 105 S CA 1.663 60.043 58.200 0.300 0.000 4.228 105 S CB -1.960 61.547 63.200 0.513 0.000 0.216 105 S HN 1.450 nan 8.310 nan 0.000 0.528 106 Y N 2.363 122.739 120.300 0.126 0.000 2.207 106 Y HA -0.008 4.262 4.550 -0.466 0.000 0.287 106 Y C 2.302 178.203 175.900 0.002 0.000 1.156 106 Y CA 2.650 60.777 58.100 0.044 0.000 1.182 106 Y CB -1.144 37.325 38.460 0.015 0.000 0.979 106 Y HN 0.515 nan 8.280 nan 0.000 0.521 107 G N -0.144 108.649 108.800 -0.012 0.000 2.469 107 G HA2 -0.300 3.381 3.960 -0.465 0.000 0.219 107 G HA3 -0.300 3.381 3.960 -0.465 0.000 0.219 107 G C 1.847 176.648 174.900 -0.165 0.000 1.150 107 G CA 0.905 45.911 45.100 -0.157 0.000 0.763 107 G HN 0.645 nan 8.290 nan 0.000 0.561 108 G N 1.180 109.949 108.800 -0.052 0.000 2.480 108 G HA2 0.008 3.688 3.960 -0.465 0.000 0.216 108 G HA3 0.008 3.688 3.960 -0.465 0.000 0.216 108 G C 2.121 177.014 174.900 -0.012 0.000 1.200 108 G CA 1.745 46.840 45.100 -0.008 0.000 0.782 108 G HN 0.695 nan 8.290 nan 0.000 0.554 109 A N 0.498 123.306 122.820 -0.020 0.000 1.892 109 A HA -0.077 3.964 4.320 -0.465 0.000 0.218 109 A C 2.407 179.945 177.584 -0.076 0.000 1.188 109 A CA 1.990 54.064 52.037 0.062 0.000 0.631 109 A CB -0.591 18.448 19.000 0.066 0.000 0.822 109 A HN 0.552 nan 8.150 nan 0.000 0.447 110 L N -0.325 120.652 121.223 -0.410 0.000 2.042 110 L HA -0.101 3.960 4.340 -0.465 0.000 0.210 110 L C 2.652 179.487 176.870 -0.058 0.000 1.076 110 L CA 2.280 56.897 54.840 -0.372 0.000 0.749 110 L CB -0.846 40.862 42.059 -0.585 0.000 0.893 110 L HN 0.366 nan 8.230 nan 0.000 0.432 111 A N -0.382 122.418 122.820 -0.034 0.000 1.877 111 A HA -0.181 3.860 4.320 -0.465 0.000 0.216 111 A C 2.256 179.948 177.584 0.178 0.000 1.186 111 A CA 2.013 54.094 52.037 0.074 0.000 0.620 111 A CB -0.943 18.078 19.000 0.036 0.000 0.822 111 A HN 0.504 nan 8.150 nan 0.000 0.443 112 L N -0.695 120.619 121.223 0.151 0.000 1.990 112 L HA -0.289 3.772 4.340 -0.465 0.000 0.213 112 L C 3.143 180.136 176.870 0.203 0.000 1.072 112 L CA 1.432 56.376 54.840 0.174 0.000 0.755 112 L CB -0.788 41.380 42.059 0.182 0.000 0.889 112 L HN 0.459 nan 8.230 nan 0.000 0.432 113 A N -0.796 122.181 122.820 0.262 0.000 1.948 113 A HA -0.314 3.727 4.320 -0.465 0.000 0.220 113 A C 2.188 179.899 177.584 0.211 0.000 1.177 113 A CA 2.074 54.274 52.037 0.271 0.000 0.636 113 A CB -0.997 18.192 19.000 0.315 0.000 0.815 113 A HN 0.538 nan 8.150 nan 0.000 0.449 114 Y N 0.380 120.757 120.300 0.129 0.000 2.133 114 Y HA -0.049 4.222 4.550 -0.465 0.000 0.287 114 Y C 2.690 178.689 175.900 0.165 0.000 1.134 114 Y CA 1.446 59.653 58.100 0.178 0.000 1.133 114 Y CB -0.638 37.914 38.460 0.153 0.000 0.987 114 Y HN 0.310 nan 8.280 nan 0.000 0.502 115 A N -0.218 122.746 122.820 0.240 0.000 1.892 115 A HA -0.222 3.819 4.320 -0.465 0.000 0.218 115 A C 2.313 179.882 177.584 -0.026 0.000 1.188 115 A CA 2.282 54.390 52.037 0.118 0.000 0.631 115 A CB -1.489 17.606 19.000 0.158 0.000 0.822 115 A HN 0.380 nan 8.150 nan 0.000 0.447 116 V N -0.211 119.699 119.914 -0.006 0.000 2.453 116 V HA -0.285 3.556 4.120 -0.465 0.000 0.252 116 V C 2.480 178.486 176.094 -0.146 0.000 1.068 116 V CA 2.593 64.863 62.300 -0.049 0.000 1.070 116 V CB -0.568 31.249 31.823 -0.009 0.000 0.664 116 V HN 0.738 nan 8.190 nan 0.000 0.461 117 K N -1.569 118.677 120.400 -0.257 0.000 2.287 117 K HA 0.048 4.089 4.320 -0.465 0.000 0.199 117 K C 0.886 177.076 176.600 -0.682 0.000 1.061 117 K CA 0.393 56.377 56.287 -0.506 0.000 0.976 117 K CB 0.369 32.468 32.500 -0.668 0.000 0.898 117 K HN 0.466 nan 8.250 nan 0.000 0.492 118 Y N 1.620 121.665 120.300 -0.425 0.000 2.713 118 Y HA 0.154 4.424 4.550 -0.466 0.000 0.269 118 Y C 1.079 176.799 175.900 -0.299 0.000 1.106 118 Y CA -0.625 57.227 58.100 -0.413 0.000 1.174 118 Y CB 0.472 38.560 38.460 -0.621 0.000 1.186 118 Y HN 0.165 nan 8.280 nan 0.000 0.555 119 Q N -0.343 119.395 119.800 -0.103 0.000 2.368 119 Q HA -0.191 3.869 4.340 -0.465 0.000 0.210 119 Q C 0.552 176.525 176.000 -0.045 0.000 0.982 119 Q CA 1.904 57.698 55.803 -0.016 0.000 0.884 119 Q CB -0.060 28.663 28.738 -0.025 0.000 0.933 119 Q HN 0.433 nan 8.270 nan 0.000 0.460 120 D N 1.377 121.688 120.400 -0.148 0.000 2.104 120 D HA -0.181 4.180 4.640 -0.465 0.000 0.194 120 D C 1.437 177.617 176.300 -0.200 0.000 0.994 120 D CA 1.320 55.184 54.000 -0.227 0.000 0.830 120 D CB -0.310 40.264 40.800 -0.376 0.000 0.959 120 D HN 0.559 nan 8.370 nan 0.000 0.452 121 H N -0.016 119.086 119.070 0.053 0.000 2.568 121 H HA 0.122 4.398 4.556 -0.466 0.000 0.275 121 H C 0.468 175.815 175.328 0.031 0.000 1.028 121 H CA 0.369 56.450 56.048 0.055 0.000 1.173 121 H CB -0.060 29.775 29.762 0.121 0.000 1.335 121 H HN 0.142 nan 8.280 nan 0.000 0.614 122 L N 0.653 121.926 121.223 0.083 0.000 2.313 122 L HA 0.242 4.303 4.340 -0.465 0.000 0.283 122 L C 1.266 178.034 176.870 -0.170 0.000 1.013 122 L CA -0.431 54.404 54.840 -0.008 0.000 0.816 122 L CB 2.379 44.499 42.059 0.103 0.000 1.236 122 L HN -0.163 nan 8.230 nan 0.000 0.419 123 K N 1.569 121.715 120.400 -0.424 0.000 2.314 123 K HA 0.223 4.264 4.320 -0.465 0.000 0.198 123 K C 0.581 176.844 176.600 -0.563 0.000 1.045 123 K CA 0.306 56.227 56.287 -0.610 0.000 0.988 123 K CB 0.578 32.429 32.500 -1.082 0.000 0.783 123 K HN 0.851 nan 8.250 nan 0.000 0.484 124 G N 0.505 109.045 108.800 -0.434 0.000 2.547 124 G HA2 0.432 4.113 3.960 -0.465 0.000 0.291 124 G HA3 0.432 4.113 3.960 -0.465 0.000 0.291 124 G C -2.462 172.606 174.900 0.280 0.000 1.471 124 G CA -0.755 44.406 45.100 0.101 0.000 0.798 124 G HN 0.003 nan 8.290 nan 0.000 0.504 125 L N 0.166 121.600 121.223 0.353 0.000 2.401 125 L HA 0.894 4.955 4.340 -0.465 0.000 0.266 125 L C -1.172 175.798 176.870 0.167 0.000 0.991 125 L CA -0.977 54.005 54.840 0.236 0.000 0.818 125 L CB 1.813 43.964 42.059 0.154 0.000 1.321 125 L HN 0.509 nan 8.230 nan 0.000 0.413 126 I N 5.292 125.915 120.570 0.087 0.000 2.478 126 I HA 0.492 4.383 4.170 -0.465 0.000 0.287 126 I C -1.097 175.011 176.117 -0.015 0.000 1.042 126 I CA -0.825 60.450 61.300 -0.041 0.000 1.067 126 I CB 2.040 40.011 38.000 -0.049 0.000 1.233 126 I HN 0.245 nan 8.210 nan 0.000 0.431 127 V N 4.635 124.533 119.914 -0.027 0.000 2.350 127 V HA 0.396 4.237 4.120 -0.465 0.000 0.285 127 V C -0.129 175.970 176.094 0.008 0.000 1.014 127 V CA -0.335 61.971 62.300 0.009 0.000 0.831 127 V CB 1.606 33.450 31.823 0.036 0.000 1.000 127 V HN 0.754 nan 8.190 nan 0.000 0.433 128 S N 3.092 118.797 115.700 0.009 0.000 2.498 128 S HA 0.616 4.807 4.470 -0.465 0.000 0.317 128 S C 0.965 175.544 174.600 -0.035 0.000 1.090 128 S CA 0.121 58.314 58.200 -0.011 0.000 1.089 128 S CB 1.400 64.597 63.200 -0.006 0.000 0.997 128 S HN 1.459 nan 8.310 nan 0.000 0.470 129 G N 2.763 111.563 108.800 -0.001 0.000 2.203 129 G HA2 -0.209 3.472 3.960 -0.465 0.000 0.263 129 G HA3 -0.209 3.472 3.960 -0.465 0.000 0.263 129 G C 0.492 175.501 174.900 0.181 0.000 1.012 129 G CA 0.090 45.244 45.100 0.089 0.000 0.749 129 G HN 1.033 nan 8.290 nan 0.000 0.512 130 G N -1.026 107.844 108.800 0.117 0.000 2.588 130 G HA2 0.837 4.518 3.960 -0.465 0.000 0.278 130 G HA3 0.837 4.518 3.960 -0.465 0.000 0.278 130 G C -0.226 174.763 174.900 0.147 0.000 1.307 130 G CA 0.073 45.249 45.100 0.127 0.000 1.016 130 G HN 1.524 nan 8.290 nan 0.000 0.503 131 L N -3.711 117.611 121.223 0.166 0.000 2.582 131 L HA 0.587 4.648 4.340 -0.465 0.000 0.257 131 L C 0.412 177.415 176.870 0.221 0.000 0.974 131 L CA -0.482 54.466 54.840 0.180 0.000 0.851 131 L CB 1.621 43.800 42.059 0.199 0.000 1.424 131 L HN 0.447 nan 8.230 nan 0.000 0.412 132 S N -1.483 114.299 115.700 0.137 0.000 2.523 132 S HA 0.426 4.617 4.470 -0.465 0.000 0.217 132 S C 0.546 175.089 174.600 -0.094 0.000 0.996 132 S CA 0.355 58.578 58.200 0.038 0.000 0.921 132 S CB 0.114 63.307 63.200 -0.012 0.000 0.829 132 S HN 0.912 nan 8.310 nan 0.000 0.495 133 S N 0.264 115.989 115.700 0.041 0.000 2.603 133 S HA 0.469 4.660 4.470 -0.465 0.000 0.274 133 S C 0.493 175.181 174.600 0.146 0.000 1.168 133 S CA -0.605 57.609 58.200 0.023 0.000 0.963 133 S CB 1.426 64.613 63.200 -0.021 0.000 1.078 133 S HN -0.008 nan 8.310 nan 0.000 0.477 134 V N 5.934 125.980 119.914 0.219 0.000 2.379 134 V HA 0.043 3.883 4.120 -0.465 0.000 0.245 134 V C -1.072 175.104 176.094 0.136 0.000 1.044 134 V CA 1.252 63.679 62.300 0.213 0.000 1.036 134 V CB -1.422 30.556 31.823 0.259 0.000 0.664 134 V HN 0.619 nan 8.190 nan 0.000 0.453 135 P HA -0.180 nan 4.420 nan 0.000 0.215 135 P C 1.970 179.314 177.300 0.072 0.000 1.157 135 P CA 1.314 64.462 63.100 0.080 0.000 0.874 135 P CB -0.087 31.648 31.700 0.058 0.000 0.790 136 L N -0.663 120.598 121.223 0.065 0.000 1.970 136 L HA -0.168 3.893 4.340 -0.465 0.000 0.212 136 L C 2.021 178.935 176.870 0.074 0.000 1.071 136 L CA 2.381 57.257 54.840 0.060 0.000 0.751 136 L CB -1.817 40.272 42.059 0.049 0.000 0.889 136 L HN -0.055 nan 8.230 nan 0.000 0.432 137 T N -0.723 113.886 114.554 0.092 0.000 2.720 137 T HA -0.191 3.879 4.350 -0.465 0.000 0.268 137 T C 1.984 176.743 174.700 0.099 0.000 1.037 137 T CA 1.763 63.923 62.100 0.101 0.000 1.144 137 T CB -0.509 68.432 68.868 0.122 0.000 0.864 137 T HN 0.243 nan 8.240 nan 0.000 0.444 138 V N 1.536 121.509 119.914 0.099 0.000 2.295 138 V HA -0.195 3.646 4.120 -0.465 0.000 0.246 138 V C 2.515 178.664 176.094 0.092 0.000 1.049 138 V CA 1.808 64.168 62.300 0.099 0.000 1.024 138 V CB -0.559 31.320 31.823 0.093 0.000 0.648 138 V HN 0.470 nan 8.190 nan 0.000 0.447 139 K N -0.231 120.216 120.400 0.079 0.000 2.032 139 K HA -0.246 3.794 4.320 -0.465 0.000 0.209 139 K C 2.176 178.818 176.600 0.071 0.000 1.048 139 K CA 1.799 58.127 56.287 0.069 0.000 0.927 139 K CB -0.129 32.405 32.500 0.057 0.000 0.712 139 K HN 0.376 nan 8.250 nan 0.000 0.441 140 E N 0.415 120.658 120.200 0.071 0.000 2.106 140 E HA -0.159 3.912 4.350 -0.465 0.000 0.192 140 E C 2.039 178.688 176.600 0.082 0.000 0.984 140 E CA 1.141 57.581 56.400 0.067 0.000 0.806 140 E CB -0.099 29.637 29.700 0.061 0.000 0.750 140 E HN 0.468 nan 8.360 nan 0.000 0.458 141 M N 0.292 119.956 119.600 0.107 0.000 2.159 141 M HA -0.154 4.047 4.480 -0.465 0.000 0.263 141 M C 1.834 178.216 176.300 0.136 0.000 1.063 141 M CA 1.149 56.539 55.300 0.150 0.000 1.110 141 M CB -0.582 32.119 32.600 0.168 0.000 1.374 141 M HN 0.127 nan 8.290 nan 0.000 0.411 142 N N 0.091 118.856 118.700 0.107 0.000 2.069 142 N HA -0.213 4.247 4.740 -0.465 0.000 0.191 142 N C 1.795 177.360 175.510 0.093 0.000 1.031 142 N CA 1.166 54.271 53.050 0.091 0.000 0.852 142 N CB -0.258 38.278 38.487 0.082 0.000 1.018 142 N HN 0.295 nan 8.380 nan 0.000 0.423 143 R N 1.380 121.932 120.500 0.086 0.000 2.103 143 R HA -0.140 3.921 4.340 -0.465 0.000 0.242 143 R C 2.075 178.437 176.300 0.105 0.000 1.142 143 R CA 1.139 57.288 56.100 0.082 0.000 0.960 143 R CB -0.291 30.048 30.300 0.064 0.000 0.858 143 R HN 0.250 nan 8.270 nan 0.000 0.439 144 L N 0.358 121.653 121.223 0.120 0.000 2.017 144 L HA -0.205 3.856 4.340 -0.465 0.000 0.208 144 L C 2.523 179.568 176.870 0.291 0.000 1.073 144 L CA 1.379 56.318 54.840 0.164 0.000 0.745 144 L CB -0.409 41.724 42.059 0.123 0.000 0.894 144 L HN 0.285 nan 8.230 nan 0.000 0.432 145 I N -0.024 120.701 120.570 0.258 0.000 2.118 145 I HA -0.364 3.527 4.170 -0.465 0.000 0.241 145 I C 2.138 178.348 176.117 0.154 0.000 1.070 145 I CA 1.555 62.955 61.300 0.168 0.000 1.327 145 I CB -0.518 37.468 38.000 -0.023 0.000 1.034 145 I HN 0.334 nan 8.210 nan 0.000 0.405 146 D N 0.520 120.992 120.400 0.120 0.000 2.218 146 D HA -0.187 4.174 4.640 -0.465 0.000 0.204 146 D C 1.959 178.332 176.300 0.122 0.000 0.976 146 D CA 1.179 55.242 54.000 0.104 0.000 0.853 146 D CB -0.213 40.636 40.800 0.082 0.000 0.939 146 D HN 0.502 nan 8.370 nan 0.000 0.481 147 E N -0.196 120.093 120.200 0.149 0.000 2.274 147 E HA -0.055 4.016 4.350 -0.465 0.000 0.194 147 E C 0.411 177.125 176.600 0.189 0.000 0.996 147 E CA -0.165 56.328 56.400 0.155 0.000 0.840 147 E CB 0.247 30.042 29.700 0.159 0.000 0.772 147 E HN 0.073 nan 8.360 nan 0.000 0.491 148 L N 1.608 122.973 121.223 0.237 0.000 2.476 148 L HA 0.075 4.135 4.340 -0.465 0.000 0.264 148 L C -1.911 175.095 176.870 0.226 0.000 1.224 148 L CA -1.550 53.467 54.840 0.294 0.000 0.821 148 L CB -0.269 42.020 42.059 0.384 0.000 1.101 148 L HN -0.058 nan 8.230 nan 0.000 0.488 149 P HA -0.032 nan 4.420 nan 0.000 0.266 149 P C -0.051 177.294 177.300 0.075 0.000 1.195 149 P CA 0.058 63.231 63.100 0.122 0.000 0.768 149 P CB 0.530 32.280 31.700 0.083 0.000 0.838 150 A N 4.172 127.008 122.820 0.027 0.000 1.915 150 A HA -0.287 3.753 4.320 -0.465 0.000 0.220 150 A C 2.252 179.810 177.584 -0.043 0.000 1.198 150 A CA 2.469 54.509 52.037 0.004 0.000 0.647 150 A CB -1.347 17.647 19.000 -0.010 0.000 0.825 150 A HN 0.673 nan 8.150 nan 0.000 0.456 151 K N -1.410 118.903 120.400 -0.144 0.000 2.015 151 K HA -0.266 3.775 4.320 -0.465 0.000 0.220 151 K C 1.882 178.319 176.600 -0.271 0.000 1.055 151 K CA 2.522 58.633 56.287 -0.295 0.000 0.951 151 K CB -0.467 31.694 32.500 -0.565 0.000 0.725 151 K HN 0.621 nan 8.250 nan 0.000 0.449 152 Y N 0.021 120.272 120.300 -0.082 0.000 2.220 152 Y HA -0.083 4.189 4.550 -0.463 0.000 0.291 152 Y C 2.675 178.578 175.900 0.006 0.000 1.129 152 Y CA 1.314 59.384 58.100 -0.050 0.000 1.161 152 Y CB -0.307 38.098 38.460 -0.092 0.000 0.997 152 Y HN 0.149 nan 8.280 nan 0.000 0.522 153 R N 1.024 121.629 120.500 0.175 0.000 2.115 153 R HA -0.231 3.830 4.340 -0.465 0.000 0.239 153 R C 1.469 177.822 176.300 0.088 0.000 1.133 153 R CA 2.495 58.664 56.100 0.116 0.000 0.935 153 R CB -0.490 29.872 30.300 0.104 0.000 0.853 153 R HN 0.328 nan 8.270 nan 0.000 0.433 154 D N 0.168 120.609 120.400 0.068 0.000 2.178 154 D HA -0.137 4.224 4.640 -0.465 0.000 0.201 154 D C 1.791 178.149 176.300 0.097 0.000 0.980 154 D CA 1.313 55.346 54.000 0.055 0.000 0.842 154 D CB -0.261 40.550 40.800 0.019 0.000 0.948 154 D HN 0.462 nan 8.370 nan 0.000 0.472 155 A N 1.224 124.135 122.820 0.151 0.000 1.908 155 A HA -0.159 3.882 4.320 -0.465 0.000 0.218 155 A C 2.382 180.240 177.584 0.457 0.000 1.181 155 A CA 0.931 53.160 52.037 0.320 0.000 0.627 155 A CB -0.722 18.458 19.000 0.301 0.000 0.818 155 A HN 0.182 nan 8.150 nan 0.000 0.445 156 I N -0.598 120.148 120.570 0.294 0.000 2.179 156 I HA -0.281 3.610 4.170 -0.465 0.000 0.242 156 I C 2.449 178.792 176.117 0.376 0.000 1.088 156 I CA 1.695 63.209 61.300 0.356 0.000 1.357 156 I CB -0.347 37.661 38.000 0.013 0.000 1.051 156 I HN 0.286 nan 8.210 nan 0.000 0.409 157 K N 0.655 121.172 120.400 0.196 0.000 2.097 157 K HA -0.193 3.847 4.320 -0.465 0.000 0.205 157 K C 2.137 178.777 176.600 0.067 0.000 1.050 157 K CA 1.081 57.442 56.287 0.123 0.000 0.938 157 K CB -0.092 32.450 32.500 0.070 0.000 0.718 157 K HN 0.259 nan 8.250 nan 0.000 0.442 158 K N 0.668 121.080 120.400 0.021 0.000 1.968 158 K HA -0.143 3.897 4.320 -0.465 0.000 0.215 158 K C 2.044 178.518 176.600 -0.211 0.000 1.040 158 K CA 1.506 57.689 56.287 -0.173 0.000 0.959 158 K CB -0.291 31.959 32.500 -0.416 0.000 0.740 158 K HN 0.038 nan 8.250 nan 0.000 0.443 159 Y N 0.530 120.814 120.300 -0.027 0.000 2.333 159 Y HA -0.089 4.181 4.550 -0.466 0.000 0.290 159 Y C 2.364 177.992 175.900 -0.452 0.000 1.144 159 Y CA 1.043 58.993 58.100 -0.249 0.000 1.228 159 Y CB -0.802 37.475 38.460 -0.306 0.000 0.985 159 Y HN 0.392 nan 8.280 nan 0.000 0.542 160 G N -0.958 107.805 108.800 -0.062 0.000 2.422 160 G HA2 -0.234 3.447 3.960 -0.465 0.000 0.218 160 G HA3 -0.234 3.447 3.960 -0.465 0.000 0.218 160 G C 1.819 176.692 174.900 -0.045 0.000 1.146 160 G CA 1.275 46.379 45.100 0.007 0.000 0.769 160 G HN 0.374 nan 8.290 nan 0.000 0.547 161 S N 0.435 116.110 115.700 -0.041 0.000 2.446 161 S HA -0.037 4.154 4.470 -0.465 0.000 0.225 161 S C 2.486 177.029 174.600 -0.095 0.000 1.016 161 S CA 1.120 59.296 58.200 -0.039 0.000 0.943 161 S CB -0.014 63.171 63.200 -0.025 0.000 0.786 161 S HN 0.583 nan 8.310 nan 0.000 0.508 162 S N 0.692 116.296 115.700 -0.159 0.000 2.593 162 S HA 0.308 4.499 4.470 -0.465 0.000 0.217 162 S C 1.425 175.881 174.600 -0.240 0.000 0.966 162 S CA 0.472 58.574 58.200 -0.163 0.000 0.914 162 S CB -0.283 62.828 63.200 -0.148 0.000 0.776 162 S HN 0.624 nan 8.310 nan 0.000 0.523 163 G N 0.994 109.555 108.800 -0.397 0.000 2.258 163 G HA2 -0.253 3.428 3.960 -0.465 0.000 0.274 163 G HA3 -0.253 3.428 3.960 -0.465 0.000 0.274 163 G C 0.077 174.503 174.900 -0.790 0.000 1.021 163 G CA 0.345 45.064 45.100 -0.635 0.000 0.798 163 G HN 0.644 nan 8.290 nan 0.000 0.507 164 S N 0.026 115.284 115.700 -0.737 0.000 3.315 164 S HA 0.463 4.654 4.470 -0.465 0.000 0.195 164 S C 0.934 175.163 174.600 -0.617 0.000 1.394 164 S CA -0.531 57.395 58.200 -0.456 0.000 0.983 164 S CB 0.015 63.138 63.200 -0.129 0.000 1.370 164 S HN 0.418 nan 8.310 nan 0.000 0.491 165 Y N 1.219 121.365 120.300 -0.257 0.000 2.519 165 Y HA -0.018 4.253 4.550 -0.465 0.000 0.287 165 Y C 2.506 178.424 175.900 0.030 0.000 1.128 165 Y CA 0.147 58.119 58.100 -0.213 0.000 1.282 165 Y CB 0.003 38.462 38.460 -0.003 0.000 1.027 165 Y HN 0.483 nan 8.280 nan 0.000 0.551 166 E N 1.382 121.630 120.200 0.080 0.000 2.208 166 E HA -0.162 3.909 4.350 -0.465 0.000 0.193 166 E C 0.151 176.754 176.600 0.005 0.000 0.988 166 E CA 0.430 56.866 56.400 0.061 0.000 0.828 166 E CB -0.892 28.827 29.700 0.032 0.000 0.763 166 E HN 0.425 nan 8.360 nan 0.000 0.478 167 N N 3.533 122.186 118.700 -0.078 0.000 2.357 167 N HA -0.066 4.394 4.740 -0.465 0.000 0.257 167 N C -1.363 174.056 175.510 -0.151 0.000 1.250 167 N CA -0.519 52.418 53.050 -0.188 0.000 0.862 167 N CB 0.964 39.145 38.487 -0.509 0.000 1.066 167 N HN -0.156 nan 8.380 nan 0.000 0.468 168 P HA -0.172 nan 4.420 nan 0.000 0.217 168 P C 0.678 177.920 177.300 -0.096 0.000 1.151 168 P CA 1.268 64.320 63.100 -0.080 0.000 0.828 168 P CB 0.181 31.847 31.700 -0.057 0.000 0.788 169 E N -1.356 118.737 120.200 -0.179 0.000 2.204 169 E HA -0.206 3.864 4.350 -0.465 0.000 0.195 169 E C 2.002 178.550 176.600 -0.086 0.000 0.990 169 E CA 0.654 56.983 56.400 -0.119 0.000 0.821 169 E CB -0.373 29.283 29.700 -0.074 0.000 0.750 169 E HN 0.168 nan 8.360 nan 0.000 0.477 170 Y N 1.002 121.059 120.300 -0.404 0.000 2.176 170 Y HA -0.135 4.136 4.550 -0.464 0.000 0.291 170 Y C 2.255 178.151 175.900 -0.006 0.000 1.122 170 Y CA 1.356 59.356 58.100 -0.167 0.000 1.128 170 Y CB -0.063 38.248 38.460 -0.248 0.000 1.005 170 Y HN -0.027 nan 8.280 nan 0.000 0.509 171 Q N 0.707 120.523 119.800 0.027 0.000 2.152 171 Q HA -0.282 3.778 4.340 -0.465 0.000 0.206 171 Q C 2.114 178.066 176.000 -0.080 0.000 0.985 171 Q CA 2.011 57.792 55.803 -0.037 0.000 0.863 171 Q CB -0.519 28.216 28.738 -0.005 0.000 0.904 171 Q HN 0.701 nan 8.270 nan 0.000 0.422 172 E N 0.351 120.538 120.200 -0.022 0.000 2.031 172 E HA -0.181 3.889 4.350 -0.465 0.000 0.193 172 E C 1.918 178.559 176.600 0.068 0.000 0.994 172 E CA 1.114 57.543 56.400 0.047 0.000 0.800 172 E CB 0.010 29.787 29.700 0.130 0.000 0.752 172 E HN 0.288 nan 8.360 nan 0.000 0.447 173 A N 0.786 123.685 122.820 0.131 0.000 1.858 173 A HA -0.158 3.883 4.320 -0.465 0.000 0.216 173 A C 2.472 180.037 177.584 -0.031 0.000 1.190 173 A CA 1.726 53.839 52.037 0.126 0.000 0.617 173 A CB -0.954 18.133 19.000 0.145 0.000 0.827 173 A HN 0.230 nan 8.150 nan 0.000 0.443 174 V N 1.277 121.102 119.914 -0.149 0.000 2.231 174 V HA -0.363 3.478 4.120 -0.465 0.000 0.250 174 V C 2.528 178.480 176.094 -0.236 0.000 1.058 174 V CA 2.411 64.627 62.300 -0.139 0.000 1.022 174 V CB -1.052 30.586 31.823 -0.309 0.000 0.640 174 V HN 0.757 nan 8.190 nan 0.000 0.445 175 N N -1.057 117.501 118.700 -0.238 0.000 2.149 175 N HA -0.243 4.218 4.740 -0.465 0.000 0.188 175 N C 2.002 177.579 175.510 0.113 0.000 1.019 175 N CA 1.952 54.940 53.050 -0.104 0.000 0.857 175 N CB -0.163 38.256 38.487 -0.114 0.000 0.997 175 N HN 0.644 nan 8.380 nan 0.000 0.426 176 Y N 0.751 120.948 120.300 -0.172 0.000 2.145 176 Y HA -0.226 4.048 4.550 -0.461 0.000 0.286 176 Y C 2.213 178.074 175.900 -0.065 0.000 1.145 176 Y CA 1.646 59.565 58.100 -0.302 0.000 1.148 176 Y CB -0.924 36.969 38.460 -0.945 0.000 0.981 176 Y HN 0.038 nan 8.280 nan 0.000 0.507 177 F N -0.511 119.389 119.950 -0.083 0.000 2.134 177 F HA -0.269 3.981 4.527 -0.462 0.000 0.299 177 F C 1.873 177.787 175.800 0.188 0.000 1.097 177 F CA 1.617 59.618 58.000 0.002 0.000 1.264 177 F CB -0.828 38.275 39.000 0.171 0.000 1.001 177 F HN 0.082 nan 8.300 nan 0.000 0.479 178 Y N 0.187 120.712 120.300 0.374 0.000 2.097 178 Y HA -0.248 4.025 4.550 -0.462 0.000 0.282 178 Y C 2.748 178.767 175.900 0.199 0.000 1.152 178 Y CA 1.672 59.988 58.100 0.359 0.000 1.136 178 Y CB -1.559 37.218 38.460 0.528 0.000 0.975 178 Y HN 0.231 nan 8.280 nan 0.000 0.498 179 H N -0.801 118.436 119.070 0.279 0.000 2.562 179 H HA -0.061 4.216 4.556 -0.464 0.000 0.272 179 H C 1.460 176.679 175.328 -0.182 0.000 1.019 179 H CA 0.781 56.915 56.048 0.143 0.000 1.160 179 H CB 0.436 30.211 29.762 0.021 0.000 1.334 179 H HN 0.389 nan 8.280 nan 0.000 0.611 180 Q N -0.911 118.711 119.800 -0.297 0.000 2.581 180 Q HA 0.022 4.083 4.340 -0.465 0.000 0.222 180 Q C 1.407 177.017 176.000 -0.650 0.000 0.904 180 Q CA 0.543 55.950 55.803 -0.660 0.000 0.923 180 Q CB 0.768 28.854 28.738 -1.086 0.000 1.117 180 Q HN 0.410 nan 8.270 nan 0.000 0.618 181 H N -0.992 117.863 119.070 -0.359 0.000 2.874 181 H HA 0.188 4.462 4.556 -0.469 0.000 0.264 181 H C 1.024 176.290 175.328 -0.103 0.000 1.007 181 H CA 0.204 56.103 56.048 -0.247 0.000 1.207 181 H CB 1.071 30.553 29.762 -0.467 0.000 1.487 181 H HN 0.171 nan 8.280 nan 0.000 0.505 182 L N -0.250 120.953 121.223 -0.033 0.000 2.269 182 L HA 0.312 4.373 4.340 -0.465 0.000 0.200 182 L C 0.350 177.077 176.870 -0.239 0.000 1.069 182 L CA 1.232 55.993 54.840 -0.131 0.000 0.804 182 L CB 0.670 42.546 42.059 -0.305 0.000 0.987 182 L HN 0.062 nan 8.230 nan 0.000 0.468 183 L N 1.016 122.073 121.223 -0.277 0.000 2.490 183 L HA 0.325 4.386 4.340 -0.465 0.000 0.261 183 L C -0.488 176.316 176.870 -0.109 0.000 1.232 183 L CA -0.431 54.204 54.840 -0.342 0.000 0.892 183 L CB 0.478 41.974 42.059 -0.938 0.000 1.085 183 L HN 0.096 nan 8.230 nan 0.000 0.491 184 R N 0.889 121.350 120.500 -0.064 0.000 2.740 184 R HA -0.011 4.050 4.340 -0.465 0.000 0.263 184 R C 0.873 177.191 176.300 0.030 0.000 0.997 184 R CA 0.362 56.434 56.100 -0.046 0.000 1.108 184 R CB 0.227 30.484 30.300 -0.072 0.000 0.969 184 R HN 0.559 nan 8.270 nan 0.000 0.431 185 S N 1.726 117.444 115.700 0.029 0.000 3.373 185 S HA -0.203 3.988 4.470 -0.465 0.000 0.158 185 S C -0.062 174.604 174.600 0.110 0.000 0.370 185 S CA 0.978 59.221 58.200 0.071 0.000 1.391 185 S CB -0.961 62.248 63.200 0.016 0.000 0.753 185 S HN 0.427 nan 8.310 nan 0.000 0.251 186 E N 0.014 120.329 120.200 0.192 0.000 2.410 186 E HA 0.284 4.355 4.350 -0.465 0.000 0.269 186 E C -1.032 175.742 176.600 0.289 0.000 0.937 186 E CA -0.948 55.569 56.400 0.196 0.000 0.793 186 E CB 0.955 30.739 29.700 0.140 0.000 1.314 186 E HN 0.085 nan 8.360 nan 0.000 0.447 187 D N 1.302 121.830 120.400 0.213 0.000 3.123 187 D HA 0.108 4.469 4.640 -0.465 0.000 0.305 187 D C -0.794 175.625 176.300 0.199 0.000 1.373 187 D CA -0.356 53.739 54.000 0.159 0.000 0.889 187 D CB -0.279 40.566 40.800 0.075 0.000 1.070 187 D HN 0.266 nan 8.370 nan 0.000 0.494 188 W N 2.826 124.046 121.300 -0.132 0.000 2.460 188 W HA -0.184 4.202 4.660 -0.457 0.000 0.318 188 W C -1.719 174.644 176.519 -0.261 0.000 0.709 188 W CA -0.847 56.359 57.345 -0.232 0.000 0.648 188 W CB -1.375 27.951 29.460 -0.223 0.000 1.015 188 W HN 0.182 nan 8.180 nan 0.000 0.493 189 P HA 0.120 nan 4.420 nan 0.000 0.276 189 P C -1.891 175.237 177.300 -0.286 0.000 1.244 189 P CA -1.151 61.756 63.100 -0.322 0.000 0.801 189 P CB 1.078 32.362 31.700 -0.694 0.000 1.006 190 P HA -0.212 nan 4.420 nan 0.000 0.214 190 P C 1.372 178.578 177.300 -0.158 0.000 1.163 190 P CA 1.748 64.770 63.100 -0.129 0.000 0.889 190 P CB -0.065 31.587 31.700 -0.080 0.000 0.790 191 E N -0.751 119.339 120.200 -0.182 0.000 2.086 191 E HA -0.171 3.899 4.350 -0.465 0.000 0.200 191 E C 1.989 178.508 176.600 -0.134 0.000 1.012 191 E CA 1.305 57.637 56.400 -0.113 0.000 0.812 191 E CB -1.328 28.400 29.700 0.047 0.000 0.743 191 E HN 0.042 nan 8.360 nan 0.000 0.453 192 V N 0.611 120.326 119.914 -0.332 0.000 2.307 192 V HA -0.219 3.622 4.120 -0.465 0.000 0.245 192 V C 2.129 178.115 176.094 -0.180 0.000 1.045 192 V CA 1.548 63.664 62.300 -0.306 0.000 1.024 192 V CB -0.442 31.028 31.823 -0.588 0.000 0.651 192 V HN 0.280 nan 8.190 nan 0.000 0.449 193 L N -0.088 121.065 121.223 -0.116 0.000 2.456 193 L HA -0.121 3.940 4.340 -0.465 0.000 0.224 193 L C 2.396 179.218 176.870 -0.080 0.000 1.148 193 L CA 1.006 55.826 54.840 -0.033 0.000 0.825 193 L CB -0.488 41.571 42.059 -0.001 0.000 0.937 193 L HN 0.307 nan 8.230 nan 0.000 0.450 194 K N 0.086 120.430 120.400 -0.094 0.000 2.098 194 K HA -0.010 4.031 4.320 -0.465 0.000 0.203 194 K C 2.143 178.718 176.600 -0.041 0.000 1.051 194 K CA 1.216 57.440 56.287 -0.106 0.000 0.957 194 K CB -0.029 32.429 32.500 -0.069 0.000 0.738 194 K HN -0.041 nan 8.250 nan 0.000 0.447 195 S N 0.768 116.473 115.700 0.009 0.000 2.402 195 S HA 0.015 4.205 4.470 -0.465 0.000 0.229 195 S C 1.693 176.258 174.600 -0.057 0.000 1.021 195 S CA 1.012 59.241 58.200 0.049 0.000 0.974 195 S CB -0.234 62.997 63.200 0.051 0.000 0.800 195 S HN 0.230 nan 8.310 nan 0.000 0.484 196 L N 1.172 122.324 121.223 -0.118 0.000 2.056 196 L HA -0.073 3.988 4.340 -0.465 0.000 0.207 196 L C 2.682 179.485 176.870 -0.112 0.000 1.078 196 L CA 1.266 56.021 54.840 -0.141 0.000 0.749 196 L CB -0.547 41.472 42.059 -0.067 0.000 0.901 196 L HN 0.373 nan 8.230 nan 0.000 0.433 197 E N -0.172 119.962 120.200 -0.109 0.000 2.118 197 E HA -0.256 3.815 4.350 -0.465 0.000 0.195 197 E C 2.215 178.733 176.600 -0.136 0.000 0.992 197 E CA 1.471 57.784 56.400 -0.145 0.000 0.804 197 E CB -0.050 29.515 29.700 -0.224 0.000 0.741 197 E HN 0.376 nan 8.360 nan 0.000 0.458 198 Y N 0.309 120.547 120.300 -0.103 0.000 2.163 198 Y HA -0.131 4.139 4.550 -0.467 0.000 0.288 198 Y C 2.377 178.211 175.900 -0.112 0.000 1.136 198 Y CA 1.213 59.255 58.100 -0.097 0.000 1.147 198 Y CB -0.859 37.538 38.460 -0.106 0.000 0.987 198 Y HN 0.155 nan 8.280 nan 0.000 0.509 199 A N -0.102 122.712 122.820 -0.010 0.000 1.892 199 A HA -0.259 3.781 4.320 -0.465 0.000 0.218 199 A C 2.157 179.693 177.584 -0.080 0.000 1.188 199 A CA 1.948 53.896 52.037 -0.148 0.000 0.631 199 A CB -0.765 17.933 19.000 -0.503 0.000 0.822 199 A HN 0.502 nan 8.150 nan 0.000 0.447 200 E N -0.713 119.434 120.200 -0.088 0.000 2.472 200 E HA -0.108 3.963 4.350 -0.465 0.000 0.200 200 E C 1.887 178.498 176.600 0.019 0.000 1.046 200 E CA 0.435 56.824 56.400 -0.020 0.000 0.871 200 E CB 0.000 29.681 29.700 -0.033 0.000 0.806 200 E HN 0.623 nan 8.360 nan 0.000 0.533 201 R N -0.553 119.965 120.500 0.031 0.000 2.195 201 R HA 0.142 4.203 4.340 -0.465 0.000 0.197 201 R C 0.724 177.075 176.300 0.085 0.000 0.990 201 R CA -0.189 55.942 56.100 0.052 0.000 1.048 201 R CB 0.460 30.789 30.300 0.048 0.000 0.997 201 R HN -0.106 nan 8.270 nan 0.000 0.502 202 R N 0.727 121.286 120.500 0.098 0.000 2.549 202 R HA 0.212 4.273 4.340 -0.465 0.000 0.259 202 R C 0.650 177.019 176.300 0.115 0.000 1.095 202 R CA -0.378 55.783 56.100 0.102 0.000 1.148 202 R CB 0.181 30.526 30.300 0.075 0.000 1.181 202 R HN 0.088 nan 8.270 nan 0.000 0.571 203 N N -0.174 118.613 118.700 0.145 0.000 2.356 203 N HA -0.025 4.436 4.740 -0.465 0.000 0.178 203 N C 1.645 177.276 175.510 0.203 0.000 1.075 203 N CA 0.296 53.461 53.050 0.191 0.000 0.889 203 N CB 0.113 38.752 38.487 0.253 0.000 0.999 203 N HN 0.108 nan 8.380 nan 0.000 0.464 204 V N 1.359 121.321 119.914 0.081 0.000 2.252 204 V HA -0.301 3.540 4.120 -0.465 0.000 0.249 204 V C 2.122 178.213 176.094 -0.005 0.000 1.056 204 V CA 1.696 63.937 62.300 -0.099 0.000 1.022 204 V CB -0.783 30.829 31.823 -0.353 0.000 0.641 204 V HN 0.213 nan 8.190 nan 0.000 0.445 205 Y N 1.054 121.287 120.300 -0.112 0.000 2.097 205 Y HA -0.298 3.972 4.550 -0.466 0.000 0.282 205 Y C 2.847 178.711 175.900 -0.059 0.000 1.152 205 Y CA 2.418 60.451 58.100 -0.111 0.000 1.136 205 Y CB -0.416 37.988 38.460 -0.093 0.000 0.975 205 Y HN 0.085 nan 8.280 nan 0.000 0.498 206 R N 0.134 120.680 120.500 0.076 0.000 2.096 206 R HA -0.208 3.853 4.340 -0.465 0.000 0.240 206 R C 2.142 178.424 176.300 -0.030 0.000 1.139 206 R CA 2.489 58.589 56.100 0.001 0.000 0.952 206 R CB -0.541 29.806 30.300 0.078 0.000 0.854 206 R HN 0.508 nan 8.270 nan 0.000 0.436 207 I N -0.158 120.445 120.570 0.056 0.000 2.235 207 I HA -0.234 3.657 4.170 -0.465 0.000 0.241 207 I C 2.474 178.618 176.117 0.046 0.000 1.085 207 I CA 1.193 62.548 61.300 0.093 0.000 1.378 207 I CB -0.167 37.984 38.000 0.252 0.000 1.076 207 I HN 0.234 nan 8.210 nan 0.000 0.415 208 M N -0.008 119.610 119.600 0.029 0.000 2.156 208 M HA -0.143 4.058 4.480 -0.465 0.000 0.264 208 M C 2.159 178.380 176.300 -0.132 0.000 1.067 208 M CA 1.557 56.842 55.300 -0.025 0.000 1.131 208 M CB -0.472 32.090 32.600 -0.064 0.000 1.368 208 M HN 0.326 nan 8.290 nan 0.000 0.416 209 N N -0.093 118.433 118.700 -0.291 0.000 2.322 209 N HA 0.060 4.520 4.740 -0.465 0.000 0.186 209 N C 0.838 176.112 175.510 -0.393 0.000 1.037 209 N CA 1.630 54.429 53.050 -0.419 0.000 0.869 209 N CB 0.845 38.835 38.487 -0.828 0.000 1.036 209 N HN 0.363 nan 8.380 nan 0.000 0.439 210 G N -0.067 108.441 108.800 -0.487 0.000 2.306 210 G HA2 -0.120 3.561 3.960 -0.465 0.000 0.262 210 G HA3 -0.120 3.561 3.960 -0.465 0.000 0.262 210 G C -2.268 172.390 174.900 -0.403 0.000 1.263 210 G CA -0.102 44.799 45.100 -0.332 0.000 1.088 210 G HN 0.200 nan 8.290 nan 0.000 0.489 211 P HA -0.021 nan 4.420 nan 0.000 0.205 211 P C 0.808 177.934 177.300 -0.290 0.000 1.164 211 P CA 2.336 65.135 63.100 -0.501 0.000 0.938 211 P CB -0.115 30.990 31.700 -0.991 0.000 0.777 212 N N -3.280 115.222 118.700 -0.331 0.000 3.379 212 N HA 0.146 4.606 4.740 -0.465 0.000 0.350 212 N C 0.835 176.202 175.510 -0.239 0.000 1.553 212 N CA -0.607 52.333 53.050 -0.183 0.000 0.712 212 N CB -0.194 38.069 38.487 -0.375 0.000 1.880 212 N HN -0.258 nan 8.380 nan 0.000 0.648 213 E N 0.174 120.241 120.200 -0.221 0.000 2.000 213 E HA -0.109 3.962 4.350 -0.465 0.000 0.199 213 E C 1.616 178.091 176.600 -0.208 0.000 1.011 213 E CA 1.689 57.996 56.400 -0.154 0.000 0.836 213 E CB -0.832 28.837 29.700 -0.052 0.000 0.778 213 E HN 0.720 nan 8.360 nan 0.000 0.462 214 F N 0.763 120.679 119.950 -0.057 0.000 2.641 214 F HA 0.063 4.310 4.527 -0.468 0.000 0.298 214 F C 0.982 176.768 175.800 -0.024 0.000 1.146 214 F CA 0.583 58.523 58.000 -0.099 0.000 1.464 214 F CB -0.873 37.947 39.000 -0.300 0.000 1.101 214 F HN -0.273 nan 8.300 nan 0.000 0.585 215 T N 3.269 117.700 114.554 -0.206 0.000 3.383 215 T HA 0.385 4.456 4.350 -0.465 0.000 0.324 215 T C 0.232 174.869 174.700 -0.106 0.000 1.822 215 T CA -0.267 61.799 62.100 -0.057 0.000 1.424 215 T CB -0.458 68.343 68.868 -0.112 0.000 1.093 215 T HN 0.139 nan 8.240 nan 0.000 0.748 216 I N 3.396 123.942 120.570 -0.041 0.000 2.260 216 I HA 0.152 4.043 4.170 -0.465 0.000 0.297 216 I C 1.398 177.504 176.117 -0.017 0.000 1.143 216 I CA -0.155 61.112 61.300 -0.055 0.000 1.271 216 I CB 0.305 38.302 38.000 -0.005 0.000 1.461 216 I HN 0.457 nan 8.210 nan 0.000 0.530 217 T N 0.244 114.771 114.554 -0.045 0.000 3.091 217 T HA 0.237 4.308 4.350 -0.465 0.000 0.277 217 T C 0.929 175.619 174.700 -0.015 0.000 0.996 217 T CA -0.196 61.900 62.100 -0.006 0.000 0.897 217 T CB 0.352 69.226 68.868 0.009 0.000 1.109 217 T HN 0.482 nan 8.240 nan 0.000 0.534 218 G N 1.929 110.699 108.800 -0.051 0.000 2.418 218 G HA2 0.271 3.952 3.960 -0.465 0.000 0.276 218 G HA3 0.271 3.952 3.960 -0.465 0.000 0.276 218 G C 1.305 176.214 174.900 0.015 0.000 1.442 218 G CA 0.540 45.616 45.100 -0.040 0.000 1.066 218 G HN 0.405 nan 8.290 nan 0.000 0.553 219 T N -1.740 112.836 114.554 0.036 0.000 2.985 219 T HA -0.078 3.993 4.350 -0.465 0.000 0.266 219 T C 2.272 177.030 174.700 0.096 0.000 1.076 219 T CA 1.356 63.499 62.100 0.071 0.000 1.135 219 T CB -0.329 68.595 68.868 0.094 0.000 0.890 219 T HN 0.603 nan 8.240 nan 0.000 0.480 220 I N -0.097 120.524 120.570 0.085 0.000 3.564 220 I HA 0.161 4.052 4.170 -0.465 0.000 0.294 220 I C 2.178 178.404 176.117 0.181 0.000 1.289 220 I CA 0.145 61.528 61.300 0.138 0.000 1.325 220 I CB -0.569 37.484 38.000 0.089 0.000 1.039 220 I HN 0.178 nan 8.210 nan 0.000 0.474 221 K N 1.248 121.719 120.400 0.119 0.000 2.127 221 K HA -0.246 3.795 4.320 -0.465 0.000 0.212 221 K C 0.472 177.156 176.600 0.141 0.000 1.050 221 K CA 2.426 58.779 56.287 0.110 0.000 0.929 221 K CB -0.590 31.956 32.500 0.077 0.000 0.715 221 K HN 0.364 nan 8.250 nan 0.000 0.457 222 D N -1.080 119.416 120.400 0.160 0.000 2.402 222 D HA 0.058 4.419 4.640 -0.465 0.000 0.216 222 D C -0.503 175.910 176.300 0.189 0.000 1.128 222 D CA -0.316 53.771 54.000 0.145 0.000 0.833 222 D CB -0.209 40.653 40.800 0.103 0.000 0.971 222 D HN 0.281 nan 8.370 nan 0.000 0.503 223 W N 2.386 123.726 121.300 0.066 0.000 2.257 223 W HA 0.236 4.615 4.660 -0.468 0.000 0.337 223 W C -0.208 176.348 176.519 0.062 0.000 1.321 223 W CA 0.606 57.994 57.345 0.072 0.000 1.267 223 W CB 0.475 29.993 29.460 0.097 0.000 1.187 223 W HN -0.217 nan 8.180 nan 0.000 0.565 224 D N 6.129 126.127 120.400 -0.669 0.000 2.484 224 D HA 0.065 4.426 4.640 -0.465 0.000 0.206 224 D C -0.438 175.430 176.300 -0.719 0.000 1.322 224 D CA -0.424 53.205 54.000 -0.618 0.000 0.913 224 D CB 0.156 40.812 40.800 -0.240 0.000 1.559 224 D HN 0.513 nan 8.370 nan 0.000 0.565 225 I N 0.796 120.866 120.570 -0.833 0.000 3.707 225 I HA 0.268 4.159 4.170 -0.465 0.000 0.330 225 I C 0.840 176.788 176.117 -0.282 0.000 1.572 225 I CA -0.481 60.510 61.300 -0.515 0.000 1.104 225 I CB 0.657 38.352 38.000 -0.508 0.000 1.240 225 I HN 0.028 nan 8.210 nan 0.000 0.475 226 T N 1.608 116.023 114.554 -0.233 0.000 2.699 226 T HA -0.196 3.875 4.350 -0.465 0.000 0.268 226 T C 1.425 176.068 174.700 -0.095 0.000 1.036 226 T CA 2.301 64.324 62.100 -0.127 0.000 1.147 226 T CB -0.434 68.379 68.868 -0.093 0.000 0.862 226 T HN 0.710 nan 8.240 nan 0.000 0.446 227 D N 0.996 121.335 120.400 -0.102 0.000 2.348 227 D HA -0.035 4.326 4.640 -0.465 0.000 0.248 227 D C 1.057 177.316 176.300 -0.069 0.000 1.142 227 D CA 0.484 54.439 54.000 -0.074 0.000 0.904 227 D CB -0.032 40.726 40.800 -0.070 0.000 0.901 227 D HN 0.394 nan 8.370 nan 0.000 0.523 228 K N -0.462 119.893 120.400 -0.075 0.000 2.598 228 K HA 0.159 4.199 4.320 -0.465 0.000 0.214 228 K C 2.046 178.621 176.600 -0.043 0.000 1.575 228 K CA 0.107 56.359 56.287 -0.058 0.000 1.042 228 K CB 0.337 32.799 32.500 -0.064 0.000 1.338 228 K HN 0.069 nan 8.250 nan 0.000 0.590 229 I N -0.012 120.533 120.570 -0.042 0.000 2.700 229 I HA -0.149 3.742 4.170 -0.465 0.000 0.261 229 I C 1.585 177.694 176.117 -0.014 0.000 1.219 229 I CA 1.102 62.393 61.300 -0.016 0.000 1.463 229 I CB -0.460 37.536 38.000 -0.006 0.000 1.092 229 I HN -0.120 nan 8.210 nan 0.000 0.452 230 S N 2.273 117.958 115.700 -0.025 0.000 2.400 230 S HA -0.081 4.110 4.470 -0.465 0.000 0.232 230 S C 2.232 176.818 174.600 -0.023 0.000 1.025 230 S CA 1.111 59.295 58.200 -0.026 0.000 0.993 230 S CB -0.615 62.566 63.200 -0.031 0.000 0.808 230 S HN 0.668 nan 8.310 nan 0.000 0.478 231 A N 1.115 123.920 122.820 -0.026 0.000 2.178 231 A HA 0.146 4.187 4.320 -0.465 0.000 0.218 231 A C 0.902 178.471 177.584 -0.023 0.000 1.157 231 A CA 0.473 52.493 52.037 -0.029 0.000 0.689 231 A CB -0.748 18.230 19.000 -0.037 0.000 0.787 231 A HN 0.532 nan 8.150 nan 0.000 0.465 232 I N -0.498 120.064 120.570 -0.012 0.000 2.471 232 I HA 0.135 4.026 4.170 -0.465 0.000 0.286 232 I C 0.801 176.919 176.117 0.001 0.000 1.079 232 I CA -0.037 61.263 61.300 -0.000 0.000 1.398 232 I CB 1.279 39.291 38.000 0.020 0.000 1.403 232 I HN 0.024 nan 8.210 nan 0.000 0.530 233 K N 5.166 125.567 120.400 0.000 0.000 2.450 233 K HA 0.297 4.337 4.320 -0.465 0.000 0.206 233 K C 0.197 176.805 176.600 0.014 0.000 1.148 233 K CA -0.150 56.139 56.287 0.004 0.000 1.014 233 K CB 0.243 32.739 32.500 -0.007 0.000 0.966 233 K HN 0.593 nan 8.250 nan 0.000 0.566 234 I N -0.702 119.877 120.570 0.015 0.000 2.882 234 I HA 0.290 4.180 4.170 -0.465 0.000 0.286 234 I C -2.180 173.960 176.117 0.038 0.000 1.139 234 I CA -2.350 58.959 61.300 0.015 0.000 1.379 234 I CB 0.106 38.110 38.000 0.006 0.000 1.410 234 I HN -0.210 nan 8.210 nan 0.000 0.594 235 P HA 0.088 nan 4.420 nan 0.000 0.262 235 P C -1.032 176.404 177.300 0.226 0.000 1.182 235 P CA 0.374 63.458 63.100 -0.026 0.000 0.761 235 P CB 0.458 31.841 31.700 -0.527 0.000 0.795 236 T N 3.882 118.572 114.554 0.227 0.000 2.921 236 T HA 0.459 4.530 4.350 -0.465 0.000 0.297 236 T C -1.028 173.574 174.700 -0.163 0.000 1.013 236 T CA -0.406 61.762 62.100 0.113 0.000 0.990 236 T CB 0.858 69.769 68.868 0.071 0.000 1.023 236 T HN 0.106 nan 8.240 nan 0.000 0.447 237 L N 4.843 125.718 121.223 -0.580 0.000 2.294 237 L HA 0.659 4.720 4.340 -0.465 0.000 0.283 237 L C -1.234 175.460 176.870 -0.294 0.000 1.015 237 L CA -0.566 53.855 54.840 -0.698 0.000 0.831 237 L CB 0.391 41.554 42.059 -1.493 0.000 1.217 237 L HN 0.634 nan 8.230 nan 0.000 0.420 238 I N 4.938 125.437 120.570 -0.118 0.000 2.328 238 I HA 0.393 4.284 4.170 -0.465 0.000 0.287 238 I C 0.328 176.452 176.117 0.012 0.000 1.012 238 I CA -0.342 60.941 61.300 -0.029 0.000 1.195 238 I CB 1.489 39.507 38.000 0.030 0.000 1.350 238 I HN 0.705 nan 8.210 nan 0.000 0.464 239 T N 3.393 117.965 114.554 0.029 0.000 2.940 239 T HA 0.824 4.895 4.350 -0.465 0.000 0.288 239 T C -0.694 174.050 174.700 0.073 0.000 1.033 239 T CA -0.829 61.335 62.100 0.106 0.000 1.033 239 T CB 2.353 71.270 68.868 0.081 0.000 1.079 239 T HN 0.386 nan 8.240 nan 0.000 0.496 240 V N 0.536 120.522 119.914 0.120 0.000 3.036 240 V HA 0.679 4.520 4.120 -0.465 0.000 0.288 240 V C 0.017 176.197 176.094 0.143 0.000 1.407 240 V CA -0.114 62.239 62.300 0.088 0.000 0.983 240 V CB 1.815 33.690 31.823 0.086 0.000 1.128 240 V HN 1.474 nan 8.190 nan 0.000 0.439 241 G N 2.351 111.216 108.800 0.109 0.000 2.444 241 G HA2 0.412 4.093 3.960 -0.465 0.000 0.268 241 G HA3 0.412 4.093 3.960 -0.465 0.000 0.268 241 G C 0.489 175.458 174.900 0.114 0.000 1.203 241 G CA 0.521 45.716 45.100 0.158 0.000 0.835 241 G HN 1.120 nan 8.290 nan 0.000 0.543 242 E N 0.644 120.888 120.200 0.075 0.000 2.065 242 E HA -0.241 3.829 4.350 -0.465 0.000 0.201 242 E C 0.561 177.041 176.600 -0.199 0.000 1.016 242 E CA 1.506 57.827 56.400 -0.132 0.000 0.818 242 E CB -0.166 29.353 29.700 -0.302 0.000 0.749 242 E HN 0.642 nan 8.360 nan 0.000 0.453 243 Y N 0.932 121.295 120.300 0.105 0.000 2.625 243 Y HA 0.191 4.457 4.550 -0.473 0.000 0.285 243 Y C 0.141 176.149 175.900 0.180 0.000 1.168 243 Y CA -0.504 57.693 58.100 0.162 0.000 1.250 243 Y CB 0.169 38.716 38.460 0.145 0.000 1.130 243 Y HN -0.041 nan 8.280 nan 0.000 0.526 244 D N 1.764 122.286 120.400 0.203 0.000 2.488 244 D HA -0.102 4.258 4.640 -0.465 0.000 0.238 244 D C 1.285 177.648 176.300 0.105 0.000 1.138 244 D CA 0.357 54.467 54.000 0.182 0.000 0.873 244 D CB 1.070 41.970 40.800 0.166 0.000 1.183 244 D HN 0.574 nan 8.370 nan 0.000 0.458 245 Q N 1.815 121.681 119.800 0.110 0.000 2.170 245 Q HA -0.095 3.966 4.340 -0.465 0.000 0.203 245 Q C 0.532 176.568 176.000 0.061 0.000 0.976 245 Q CA 0.884 56.728 55.803 0.069 0.000 0.858 245 Q CB 0.031 28.857 28.738 0.145 0.000 0.907 245 Q HN 0.200 nan 8.270 nan 0.000 0.433 246 V N 3.801 123.763 119.914 0.081 0.000 2.125 246 V HA 0.082 3.922 4.120 -0.465 0.000 0.263 246 V C 0.406 176.560 176.094 0.100 0.000 1.365 246 V CA -0.071 62.292 62.300 0.105 0.000 1.276 246 V CB -0.586 31.335 31.823 0.163 0.000 1.350 246 V HN 0.476 nan 8.190 nan 0.000 0.487 247 T N 2.536 117.125 114.554 0.058 0.000 2.826 247 T HA -0.067 4.003 4.350 -0.465 0.000 0.301 247 T C -0.440 174.289 174.700 0.049 0.000 1.038 247 T CA 0.216 62.338 62.100 0.036 0.000 1.134 247 T CB 0.497 69.375 68.868 0.017 0.000 1.083 247 T HN 0.486 nan 8.240 nan 0.000 0.494 248 P HA -0.149 nan 4.420 nan 0.000 0.219 248 P C 1.414 178.733 177.300 0.031 0.000 1.146 248 P CA 1.440 64.559 63.100 0.032 0.000 0.808 248 P CB -0.139 31.566 31.700 0.010 0.000 0.779 249 N N 0.081 118.797 118.700 0.028 0.000 2.104 249 N HA -0.121 4.339 4.740 -0.465 0.000 0.190 249 N C 1.708 177.245 175.510 0.046 0.000 1.024 249 N CA 1.191 54.260 53.050 0.032 0.000 0.853 249 N CB -0.144 38.361 38.487 0.029 0.000 1.008 249 N HN -0.107 nan 8.380 nan 0.000 0.424 250 V N 1.371 121.317 119.914 0.054 0.000 2.295 250 V HA -0.200 3.640 4.120 -0.465 0.000 0.246 250 V C 2.507 178.644 176.094 0.072 0.000 1.049 250 V CA 1.915 64.255 62.300 0.066 0.000 1.024 250 V CB -1.002 30.869 31.823 0.081 0.000 0.648 250 V HN 0.439 nan 8.190 nan 0.000 0.447 251 A N 0.136 122.999 122.820 0.072 0.000 2.019 251 A HA -0.258 3.783 4.320 -0.465 0.000 0.219 251 A C 2.412 180.047 177.584 0.085 0.000 1.164 251 A CA 1.996 54.078 52.037 0.075 0.000 0.644 251 A CB -0.610 18.427 19.000 0.062 0.000 0.805 251 A HN 0.538 nan 8.150 nan 0.000 0.449 252 R N -0.193 120.352 120.500 0.074 0.000 2.073 252 R HA -0.110 3.951 4.340 -0.465 0.000 0.234 252 R C 1.820 178.185 176.300 0.107 0.000 1.134 252 R CA 1.919 58.080 56.100 0.101 0.000 0.952 252 R CB -0.589 29.753 30.300 0.071 0.000 0.850 252 R HN 0.249 nan 8.270 nan 0.000 0.433 253 V N 1.556 121.512 119.914 0.070 0.000 2.380 253 V HA -0.286 3.555 4.120 -0.465 0.000 0.251 253 V C 2.325 178.447 176.094 0.047 0.000 1.063 253 V CA 2.010 64.338 62.300 0.048 0.000 1.055 253 V CB -0.356 31.488 31.823 0.035 0.000 0.657 253 V HN 0.366 nan 8.190 nan 0.000 0.455 254 I N -1.046 119.567 120.570 0.071 0.000 2.277 254 I HA -0.200 3.691 4.170 -0.465 0.000 0.243 254 I C 2.528 178.695 176.117 0.084 0.000 1.094 254 I CA 1.647 62.989 61.300 0.069 0.000 1.393 254 I CB -0.716 37.334 38.000 0.083 0.000 1.078 254 I HN 0.402 nan 8.210 nan 0.000 0.417 255 H N 1.463 120.544 119.070 0.017 0.000 2.387 255 H HA -0.212 4.069 4.556 -0.458 0.000 0.299 255 H C 2.026 177.361 175.328 0.012 0.000 1.090 255 H CA 1.833 57.890 56.048 0.014 0.000 1.332 255 H CB 0.201 29.971 29.762 0.013 0.000 1.386 255 H HN 0.403 nan 8.280 nan 0.000 0.516 256 E N 0.064 120.230 120.200 -0.056 0.000 2.268 256 E HA -0.137 3.934 4.350 -0.465 0.000 0.195 256 E C 1.631 178.170 176.600 -0.102 0.000 0.995 256 E CA 0.737 57.069 56.400 -0.112 0.000 0.836 256 E CB 0.271 29.964 29.700 -0.012 0.000 0.763 256 E HN 0.200 nan 8.360 nan 0.000 0.491 257 K N -0.049 120.313 120.400 -0.063 0.000 2.202 257 K HA 0.212 4.253 4.320 -0.465 0.000 0.201 257 K C 0.387 176.956 176.600 -0.051 0.000 1.051 257 K CA 0.341 56.599 56.287 -0.048 0.000 0.977 257 K CB 0.429 32.913 32.500 -0.027 0.000 0.792 257 K HN 0.067 nan 8.250 nan 0.000 0.469 258 I N 2.013 122.553 120.570 -0.050 0.000 2.281 258 I HA 0.176 4.066 4.170 -0.465 0.000 0.293 258 I C -0.038 176.043 176.117 -0.061 0.000 1.085 258 I CA -0.857 60.424 61.300 -0.032 0.000 1.257 258 I CB 0.859 38.864 38.000 0.008 0.000 1.430 258 I HN -0.004 nan 8.210 nan 0.000 0.489 259 A N 4.613 127.403 122.820 -0.050 0.000 2.466 259 A HA 0.450 4.491 4.320 -0.465 0.000 0.238 259 A C 1.428 179.008 177.584 -0.007 0.000 1.074 259 A CA 0.526 52.534 52.037 -0.048 0.000 0.774 259 A CB -0.062 18.920 19.000 -0.029 0.000 1.015 259 A HN 1.166 nan 8.150 nan 0.000 0.498 260 G N 0.563 109.367 108.800 0.007 0.000 2.166 260 G HA2 -0.198 3.483 3.960 -0.465 0.000 0.260 260 G HA3 -0.198 3.483 3.960 -0.465 0.000 0.260 260 G C 0.533 175.497 174.900 0.107 0.000 0.986 260 G CA 1.059 46.198 45.100 0.065 0.000 0.683 260 G HN 2.144 nan 8.290 nan 0.000 0.527 261 S N -0.592 115.160 115.700 0.086 0.000 2.610 261 S HA 0.687 4.877 4.470 -0.465 0.000 0.273 261 S C 0.004 174.763 174.600 0.265 0.000 1.274 261 S CA -0.457 57.834 58.200 0.152 0.000 1.023 261 S CB 2.162 65.444 63.200 0.137 0.000 0.962 261 S HN 0.451 nan 8.310 nan 0.000 0.523 262 E N 0.056 120.368 120.200 0.186 0.000 2.232 262 E HA 0.604 4.674 4.350 -0.465 0.000 0.265 262 E C -1.299 175.315 176.600 0.023 0.000 1.001 262 E CA -0.930 55.554 56.400 0.140 0.000 0.870 262 E CB 1.412 31.188 29.700 0.127 0.000 1.175 262 E HN 0.458 nan 8.360 nan 0.000 0.407 263 L N 1.755 122.891 121.223 -0.144 0.000 2.491 263 L HA 0.258 4.319 4.340 -0.465 0.000 0.267 263 L C -1.682 175.099 176.870 -0.149 0.000 0.971 263 L CA -0.258 54.441 54.840 -0.234 0.000 0.857 263 L CB 1.215 42.876 42.059 -0.663 0.000 1.226 263 L HN 0.540 nan 8.230 nan 0.000 0.408 264 H N 4.449 123.492 119.070 -0.044 0.000 2.551 264 H HA 0.534 4.808 4.556 -0.471 0.000 0.321 264 H C -1.057 174.352 175.328 0.134 0.000 1.028 264 H CA -0.444 55.618 56.048 0.023 0.000 1.215 264 H CB 2.090 31.904 29.762 0.087 0.000 1.414 264 H HN 0.370 nan 8.280 nan 0.000 0.480 265 V N 6.003 125.971 119.914 0.090 0.000 2.383 265 V HA 0.085 3.926 4.120 -0.465 0.000 0.275 265 V C -0.051 176.156 176.094 0.188 0.000 1.036 265 V CA -0.505 61.885 62.300 0.149 0.000 0.889 265 V CB 0.469 32.301 31.823 0.016 0.000 0.985 265 V HN 0.500 nan 8.190 nan 0.000 0.459 266 F N 5.436 125.422 119.950 0.061 0.000 2.405 266 F HA 0.415 4.972 4.527 0.051 0.000 0.358 266 F C 1.154 176.985 175.800 0.052 0.000 1.151 266 F CA -0.612 57.434 58.000 0.075 0.000 1.161 266 F CB 0.213 39.270 39.000 0.095 0.000 1.245 266 F HN 0.368 nan 8.300 nan 0.000 0.545 267 R N 2.299 122.851 120.500 0.087 0.000 2.640 267 R HA -0.034 4.027 4.340 -0.465 0.000 0.270 267 R C 0.446 176.836 176.300 0.150 0.000 1.024 267 R CA 0.252 56.389 56.100 0.063 0.000 1.085 267 R CB 0.040 30.348 30.300 0.013 0.000 0.963 267 R HN 0.643 nan 8.270 nan 0.000 0.426 268 D N -0.766 119.762 120.400 0.214 0.000 3.059 268 D HA -0.177 4.184 4.640 -0.465 0.000 0.220 268 D C -0.658 175.823 176.300 0.302 0.000 1.169 268 D CA 0.983 55.185 54.000 0.335 0.000 0.902 268 D CB -1.191 39.731 40.800 0.203 0.000 1.116 268 D HN 0.464 nan 8.370 nan 0.000 0.417 269 C N -0.228 119.260 119.300 0.313 0.000 2.614 269 C HA 0.761 4.941 4.460 -0.465 0.000 0.320 269 C C 1.276 176.417 174.990 0.251 0.000 1.200 269 C CA -0.036 59.130 59.018 0.247 0.000 1.700 269 C CB 1.879 29.773 27.740 0.256 0.000 2.275 269 C HN 0.423 nan 8.230 nan 0.000 0.492 270 S N 0.711 116.507 115.700 0.160 0.000 3.884 270 S HA 0.237 4.428 4.470 -0.465 0.000 0.212 270 S C 1.179 175.851 174.600 0.121 0.000 1.037 270 S CA 0.345 58.645 58.200 0.166 0.000 1.611 270 S CB -0.395 62.866 63.200 0.103 0.000 0.898 270 S HN 0.846 nan 8.310 nan 0.000 0.672 271 H N 0.808 119.870 119.070 -0.014 0.000 2.261 271 H HA 0.284 4.565 4.556 -0.459 0.000 0.301 271 H C 0.719 175.994 175.328 -0.089 0.000 1.067 271 H CA 1.744 57.765 56.048 -0.044 0.000 1.297 271 H CB -0.676 29.048 29.762 -0.063 0.000 1.377 271 H HN 0.374 nan 8.280 nan 0.000 0.492 272 L N 2.466 123.620 121.223 -0.114 0.000 2.511 272 L HA 0.049 4.109 4.340 -0.465 0.000 0.239 272 L C 1.534 178.306 176.870 -0.163 0.000 1.400 272 L CA 0.398 55.154 54.840 -0.141 0.000 1.226 272 L CB -0.375 41.658 42.059 -0.044 0.000 1.475 272 L HN 0.499 nan 8.230 nan 0.000 0.428 273 T N -2.283 112.080 114.554 -0.318 0.000 2.849 273 T HA -0.239 3.832 4.350 -0.465 0.000 0.270 273 T C 1.890 176.283 174.700 -0.512 0.000 1.066 273 T CA 0.988 62.867 62.100 -0.369 0.000 1.130 273 T CB -0.110 68.403 68.868 -0.592 0.000 0.864 273 T HN 0.561 nan 8.240 nan 0.000 0.481 274 M N -1.509 117.562 119.600 -0.882 0.000 2.530 274 M HA 0.066 4.267 4.480 -0.465 0.000 0.261 274 M C 1.144 177.075 176.300 -0.614 0.000 1.067 274 M CA 1.073 55.744 55.300 -1.048 0.000 1.071 274 M CB -1.507 30.393 32.600 -1.167 0.000 1.405 274 M HN 0.519 nan 8.290 nan 0.000 0.478 275 W N 1.125 122.277 121.300 -0.247 0.000 2.952 275 W HA 0.194 4.579 4.660 -0.458 0.000 0.251 275 W C 2.091 178.561 176.519 -0.082 0.000 1.144 275 W CA -0.003 57.261 57.345 -0.134 0.000 1.551 275 W CB 0.029 29.399 29.460 -0.149 0.000 0.978 275 W HN 0.211 nan 8.180 nan 0.000 0.648 276 E N -0.054 120.225 120.200 0.131 0.000 2.333 276 E HA -0.173 3.898 4.350 -0.465 0.000 0.198 276 E C 0.213 176.887 176.600 0.123 0.000 1.007 276 E CA 1.067 57.530 56.400 0.106 0.000 0.845 276 E CB 0.033 29.778 29.700 0.075 0.000 0.766 276 E HN -0.030 nan 8.360 nan 0.000 0.507 277 D N -0.630 119.839 120.400 0.115 0.000 3.220 277 D HA 0.071 4.432 4.640 -0.465 0.000 0.309 277 D C 0.572 176.961 176.300 0.148 0.000 1.276 277 D CA -0.175 53.929 54.000 0.173 0.000 0.736 277 D CB -0.073 40.924 40.800 0.329 0.000 1.304 277 D HN -0.093 nan 8.370 nan 0.000 0.582 278 R N 0.455 120.992 120.500 0.061 0.000 2.115 278 R HA -0.241 3.819 4.340 -0.465 0.000 0.239 278 R C 1.080 177.417 176.300 0.062 0.000 1.133 278 R CA 2.224 58.321 56.100 -0.005 0.000 0.935 278 R CB 0.345 30.608 30.300 -0.062 0.000 0.853 278 R HN 0.088 nan 8.270 nan 0.000 0.433 279 E N -0.858 119.380 120.200 0.064 0.000 2.051 279 E HA -0.091 3.980 4.350 -0.465 0.000 0.192 279 E C 1.907 178.553 176.600 0.077 0.000 0.991 279 E CA 1.454 57.885 56.400 0.053 0.000 0.799 279 E CB -0.530 29.195 29.700 0.042 0.000 0.748 279 E HN 0.600 nan 8.360 nan 0.000 0.449 280 G N -0.208 108.669 108.800 0.128 0.000 2.418 280 G HA2 -0.319 3.362 3.960 -0.465 0.000 0.217 280 G HA3 -0.319 3.362 3.960 -0.465 0.000 0.217 280 G C 1.542 176.598 174.900 0.260 0.000 1.158 280 G CA 0.973 46.167 45.100 0.156 0.000 0.771 280 G HN 0.303 nan 8.290 nan 0.000 0.545 281 Y N 1.596 122.030 120.300 0.224 0.000 2.133 281 Y HA -0.087 4.143 4.550 -0.534 0.000 0.287 281 Y C 2.633 178.534 175.900 0.002 0.000 1.134 281 Y CA 2.124 60.295 58.100 0.118 0.000 1.133 281 Y CB -0.489 37.880 38.460 -0.151 0.000 0.987 281 Y HN 0.276 nan 8.280 nan 0.000 0.502 282 N N -0.022 118.689 118.700 0.020 0.000 2.149 282 N HA -0.221 4.240 4.740 -0.465 0.000 0.188 282 N C 1.899 177.329 175.510 -0.133 0.000 1.019 282 N CA 1.240 54.236 53.050 -0.091 0.000 0.857 282 N CB -0.214 38.265 38.487 -0.013 0.000 0.997 282 N HN 0.325 nan 8.380 nan 0.000 0.426 283 K N 1.113 121.467 120.400 -0.076 0.000 2.026 283 K HA -0.142 3.898 4.320 -0.465 0.000 0.208 283 K C 2.088 178.620 176.600 -0.114 0.000 1.048 283 K CA 0.832 57.073 56.287 -0.077 0.000 0.929 283 K CB -0.141 32.333 32.500 -0.044 0.000 0.713 283 K HN 0.042 nan 8.250 nan 0.000 0.439 284 L N 1.314 122.452 121.223 -0.142 0.000 1.970 284 L HA -0.198 3.863 4.340 -0.465 0.000 0.212 284 L C 2.084 178.847 176.870 -0.178 0.000 1.071 284 L CA 1.518 56.246 54.840 -0.186 0.000 0.751 284 L CB -0.550 41.385 42.059 -0.206 0.000 0.889 284 L HN 0.176 nan 8.230 nan 0.000 0.432 285 L N -0.476 120.571 121.223 -0.293 0.000 2.012 285 L HA -0.226 3.835 4.340 -0.465 0.000 0.210 285 L C 2.784 179.579 176.870 -0.125 0.000 1.073 285 L CA 2.097 56.800 54.840 -0.229 0.000 0.748 285 L CB -1.188 40.647 42.059 -0.374 0.000 0.891 285 L HN 0.538 nan 8.230 nan 0.000 0.431 286 S N -1.654 113.952 115.700 -0.157 0.000 2.368 286 S HA -0.201 3.990 4.470 -0.465 0.000 0.225 286 S C 1.768 176.292 174.600 -0.126 0.000 1.030 286 S CA 1.206 59.315 58.200 -0.151 0.000 0.999 286 S CB -0.633 62.493 63.200 -0.123 0.000 0.844 286 S HN 0.426 nan 8.310 nan 0.000 0.459 287 D N 0.963 121.315 120.400 -0.080 0.000 2.092 287 D HA -0.086 4.274 4.640 -0.465 0.000 0.193 287 D C 1.643 177.933 176.300 -0.017 0.000 0.994 287 D CA 1.299 55.268 54.000 -0.051 0.000 0.828 287 D CB -0.385 40.395 40.800 -0.033 0.000 0.963 287 D HN 0.412 nan 8.370 nan 0.000 0.450 288 F N 1.965 121.852 119.950 -0.104 0.000 2.043 288 F HA -0.243 4.007 4.527 -0.462 0.000 0.297 288 F C 2.340 178.122 175.800 -0.030 0.000 1.118 288 F CA 1.398 59.394 58.000 -0.007 0.000 1.202 288 F CB -0.668 38.294 39.000 -0.063 0.000 0.965 288 F HN -0.111 nan 8.300 nan 0.000 0.482 289 I N 0.287 120.617 120.570 -0.400 0.000 2.091 289 I HA -0.379 3.511 4.170 -0.465 0.000 0.239 289 I C 2.420 178.184 176.117 -0.589 0.000 1.061 289 I CA 1.911 62.633 61.300 -0.964 0.000 1.317 289 I CB -0.771 36.651 38.000 -0.963 0.000 1.031 289 I HN 0.218 nan 8.210 nan 0.000 0.401 290 L N 0.398 121.425 121.223 -0.327 0.000 2.201 290 L HA -0.188 3.873 4.340 -0.465 0.000 0.212 290 L C 2.530 179.312 176.870 -0.146 0.000 1.105 290 L CA 1.108 55.841 54.840 -0.179 0.000 0.775 290 L CB -0.614 41.365 42.059 -0.134 0.000 0.913 290 L HN 0.268 nan 8.230 nan 0.000 0.440 291 K N -0.487 119.800 120.400 -0.188 0.000 2.217 291 K HA -0.106 3.935 4.320 -0.465 0.000 0.202 291 K C 1.030 177.387 176.600 -0.405 0.000 1.051 291 K CA 0.941 57.074 56.287 -0.257 0.000 0.952 291 K CB 0.171 32.525 32.500 -0.243 0.000 0.736 291 K HN 0.436 nan 8.250 nan 0.000 0.453 292 H N 0.284 119.238 119.070 -0.193 0.000 2.467 292 H HA 0.089 4.363 4.556 -0.470 0.000 0.275 292 H C -0.152 175.221 175.328 0.076 0.000 1.131 292 H CA -0.572 55.418 56.048 -0.097 0.000 0.989 292 H CB 0.336 29.973 29.762 -0.209 0.000 1.696 292 H HN 0.079 nan 8.280 nan 0.000 0.574 293 L N 0.000 121.292 121.223 0.116 0.000 2.949 293 L HA 0.000 4.061 4.340 -0.465 0.000 0.249 293 L CA 0.000 54.925 54.840 0.142 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