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 1sjs_1_A DATA FIRST_RESID 2 DATA SEQUENCE ESKVVVPAQG KKITLQNGKL NVPENPIIPY IEGDGIGVDV TPAMLKVVDA DATA SEQUENCE AVEKAYKGER KISWMEIYTG EKSTQVYGQD VWLPAETLDL IREYRVAIKG DATA SEQUENCE PLTTPVGGGI RSLNVALRQE LDLYICLRPV RYYQGTPSPV KHPELTDMVI DATA SEQUENCE FRENSEDIYA GIEWKADSAD AEKVIKFLRE EMGVKKIRFP EHCGIGIKPC DATA SEQUENCE SEEGTKRLVR AAIEYAIAND RDSVTLVHKG NIMKFTEGAF KDWGYQLARE DATA SEQUENCE EFGGELIDGG PWLKVKNPNT GKEIVIKDVI ADAFLQQILL RPAEYDVIAC DATA SEQUENCE MNLNGDYISD ALAAQVGGIG IAPGANIGDE CALFEATHGT APKYAGQDKV DATA SEQUENCE NPGSIILSAE MMLRHMGWTE AADLIVKGME GAINAKTVTY DFERLMDGAK DATA SEQUENCE LLKCSEFGDA IIENM 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.665 176.600 0.108 0.000 1.382 2 E CA 0.000 56.435 56.400 0.059 0.000 0.976 2 E CB 0.000 29.729 29.700 0.048 0.000 0.812 3 S N -0.483 115.274 115.700 0.095 0.000 2.516 3 S HA 0.332 4.801 4.470 -0.001 0.000 0.282 3 S C 0.459 175.169 174.600 0.183 0.000 1.286 3 S CA 0.719 59.007 58.200 0.146 0.000 1.066 3 S CB 0.204 63.464 63.200 0.100 0.000 0.884 3 S HN 0.557 nan 8.310 nan 0.000 0.491 4 K N 3.905 124.480 120.400 0.291 0.000 2.440 4 K HA 0.311 4.631 4.320 -0.001 0.000 0.206 4 K C -0.876 175.823 176.600 0.166 0.000 1.025 4 K CA -0.117 56.258 56.287 0.146 0.000 1.135 4 K CB 0.405 32.879 32.500 -0.042 0.000 0.856 4 K HN 0.488 nan 8.250 nan 0.000 0.502 5 V N 2.153 122.180 119.914 0.189 0.000 2.370 5 V HA 0.200 4.319 4.120 -0.001 0.000 0.279 5 V C -0.269 175.868 176.094 0.073 0.000 1.029 5 V CA -0.866 61.514 62.300 0.133 0.000 0.870 5 V CB 1.559 33.450 31.823 0.113 0.000 0.984 5 V HN -0.117 nan 8.190 nan 0.000 0.451 6 V N 6.392 126.335 119.914 0.048 0.000 2.353 6 V HA 0.225 4.344 4.120 -0.001 0.000 0.264 6 V C 0.281 176.384 176.094 0.015 0.000 1.049 6 V CA -0.525 61.797 62.300 0.037 0.000 0.896 6 V CB 1.263 33.109 31.823 0.039 0.000 1.025 6 V HN 0.606 nan 8.190 nan 0.000 0.475 7 V N 8.203 128.128 119.914 0.019 0.000 2.521 7 V HA 0.144 4.264 4.120 -0.001 0.000 0.286 7 V C -1.605 174.501 176.094 0.020 0.000 1.034 7 V CA -1.110 61.193 62.300 0.004 0.000 1.045 7 V CB 0.601 32.454 31.823 0.050 0.000 0.974 7 V HN 0.778 nan 8.190 nan 0.000 0.480 8 P HA 0.087 nan 4.420 nan 0.000 0.267 8 P C 0.572 177.894 177.300 0.036 0.000 1.201 8 P CA 0.167 63.284 63.100 0.028 0.000 0.775 8 P CB 0.664 32.378 31.700 0.023 0.000 0.854 9 A N 1.220 124.062 122.820 0.036 0.000 1.930 9 A HA 0.150 4.469 4.320 -0.001 0.000 0.215 9 A C 1.391 178.996 177.584 0.035 0.000 1.176 9 A CA 1.646 53.704 52.037 0.035 0.000 0.632 9 A CB -1.234 17.785 19.000 0.032 0.000 0.819 9 A HN 0.662 nan 8.150 nan 0.000 0.445 10 Q N -0.618 119.202 119.800 0.033 0.000 2.222 10 Q HA 0.542 4.882 4.340 -0.001 0.000 0.252 10 Q C 0.237 176.255 176.000 0.030 0.000 0.926 10 Q CA -0.244 55.577 55.803 0.030 0.000 0.899 10 Q CB 0.643 29.397 28.738 0.027 0.000 1.250 10 Q HN 2.288 nan 8.270 nan 0.000 0.441 11 G N 0.561 109.380 108.800 0.032 0.000 2.592 11 G HA2 0.234 4.193 3.960 -0.001 0.000 0.685 11 G HA3 0.234 4.193 3.960 -0.001 0.000 0.685 11 G C -0.907 174.026 174.900 0.056 0.000 1.278 11 G CA -0.262 44.859 45.100 0.035 0.000 0.822 11 G HN 0.832 nan 8.290 nan 0.000 0.652 12 K N 0.342 120.777 120.400 0.060 0.000 2.426 12 K HA 0.615 4.934 4.320 -0.001 0.000 0.251 12 K C 0.434 177.083 176.600 0.082 0.000 0.941 12 K CA -0.976 55.349 56.287 0.064 0.000 0.808 12 K CB 1.455 33.978 32.500 0.038 0.000 1.265 12 K HN 0.835 nan 8.250 nan 0.000 0.432 13 K N 3.424 123.868 120.400 0.073 0.000 2.154 13 K HA 0.273 4.592 4.320 -0.001 0.000 0.264 13 K C -0.279 176.316 176.600 -0.008 0.000 1.008 13 K CA -0.552 55.763 56.287 0.046 0.000 0.937 13 K CB 0.733 33.114 32.500 -0.199 0.000 1.002 13 K HN 0.427 nan 8.250 nan 0.000 0.469 14 I N 2.458 123.027 120.570 -0.002 0.000 2.496 14 I HA 0.015 4.184 4.170 -0.001 0.000 0.285 14 I C 0.070 176.169 176.117 -0.030 0.000 1.080 14 I CA -0.034 61.260 61.300 -0.011 0.000 1.404 14 I CB 1.159 39.160 38.000 0.000 0.000 1.403 14 I HN 0.672 nan 8.210 nan 0.000 0.539 15 T N 6.882 121.423 114.554 -0.020 0.000 2.929 15 T HA 0.400 4.750 4.350 -0.001 0.000 0.284 15 T C -0.411 174.284 174.700 -0.008 0.000 1.014 15 T CA -0.534 61.553 62.100 -0.022 0.000 1.051 15 T CB 1.656 70.513 68.868 -0.019 0.000 1.028 15 T HN 0.260 nan 8.240 nan 0.000 0.485 16 L N 2.899 124.119 121.223 -0.005 0.000 2.319 16 L HA 0.692 5.032 4.340 -0.001 0.000 0.281 16 L C -0.577 176.296 176.870 0.005 0.000 1.005 16 L CA -0.368 54.477 54.840 0.008 0.000 0.828 16 L CB 0.302 42.373 42.059 0.019 0.000 1.227 16 L HN 0.947 nan 8.230 nan 0.000 0.415 17 Q N 1.757 121.560 119.800 0.006 0.000 2.271 17 Q HA 0.478 4.817 4.340 -0.001 0.000 0.268 17 Q C 0.442 176.446 176.000 0.006 0.000 1.021 17 Q CA -0.057 55.748 55.803 0.004 0.000 0.802 17 Q CB 0.686 29.424 28.738 -0.000 0.000 1.282 17 Q HN 1.232 nan 8.270 nan 0.000 0.431 18 N N -0.229 118.475 118.700 0.006 0.000 2.725 18 N HA 0.169 4.909 4.740 -0.001 0.000 0.251 18 N C 1.958 177.476 175.510 0.014 0.000 1.031 18 N CA 1.914 54.968 53.050 0.007 0.000 0.720 18 N CB -1.833 36.655 38.487 0.002 0.000 0.930 18 N HN 2.620 nan 8.380 nan 0.000 0.543 19 G N -2.063 106.750 108.800 0.022 0.000 2.302 19 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.263 19 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.263 19 G C 0.311 175.231 174.900 0.033 0.000 0.995 19 G CA 1.343 46.465 45.100 0.036 0.000 0.622 19 G HN 1.175 nan 8.290 nan 0.000 0.538 20 K N -0.207 120.204 120.400 0.019 0.000 2.106 20 K HA 0.741 5.060 4.320 -0.001 0.000 0.246 20 K C 0.144 176.744 176.600 -0.001 0.000 0.987 20 K CA -0.816 55.474 56.287 0.006 0.000 0.904 20 K CB 1.423 33.925 32.500 0.004 0.000 1.071 20 K HN 0.140 nan 8.250 nan 0.000 0.453 21 L N 1.756 122.967 121.223 -0.019 0.000 2.307 21 L HA 0.258 4.598 4.340 -0.001 0.000 0.282 21 L C -0.173 176.691 176.870 -0.011 0.000 1.051 21 L CA -0.828 54.002 54.840 -0.017 0.000 0.804 21 L CB 1.100 43.133 42.059 -0.043 0.000 1.197 21 L HN 0.577 nan 8.230 nan 0.000 0.431 22 N N 2.651 121.349 118.700 -0.003 0.000 2.546 22 N HA 0.279 5.018 4.740 -0.001 0.000 0.238 22 N C -1.243 174.273 175.510 0.009 0.000 0.984 22 N CA -0.352 52.700 53.050 0.005 0.000 0.935 22 N CB 1.147 39.635 38.487 0.002 0.000 1.122 22 N HN 0.229 nan 8.380 nan 0.000 0.510 23 V N 5.861 125.789 119.914 0.024 0.000 2.364 23 V HA 0.451 4.570 4.120 -0.001 0.000 0.272 23 V C -1.530 174.622 176.094 0.096 0.000 1.036 23 V CA -1.232 61.090 62.300 0.037 0.000 0.880 23 V CB 0.928 32.758 31.823 0.010 0.000 0.991 23 V HN 0.646 nan 8.190 nan 0.000 0.460 24 P HA 0.288 nan 4.420 nan 0.000 0.276 24 P C 0.431 177.827 177.300 0.160 0.000 1.261 24 P CA -0.428 62.722 63.100 0.084 0.000 0.800 24 P CB 1.357 33.088 31.700 0.052 0.000 1.066 25 E N -0.568 119.685 120.200 0.089 0.000 2.347 25 E HA -0.084 4.265 4.350 -0.001 0.000 0.196 25 E C 0.736 177.413 176.600 0.129 0.000 1.008 25 E CA 0.609 57.044 56.400 0.059 0.000 0.852 25 E CB -0.018 29.646 29.700 -0.061 0.000 0.783 25 E HN 0.469 nan 8.360 nan 0.000 0.505 26 N N 0.953 119.722 118.700 0.114 0.000 2.791 26 N HA 0.132 4.871 4.740 -0.001 0.000 0.265 26 N C -2.817 172.725 175.510 0.053 0.000 1.580 26 N CA -1.642 51.460 53.050 0.088 0.000 0.809 26 N CB 0.971 39.483 38.487 0.042 0.000 1.178 26 N HN -0.122 nan 8.380 nan 0.000 0.499 27 P HA 0.197 nan 4.420 nan 0.000 0.277 27 P C -0.309 176.934 177.300 -0.095 0.000 1.240 27 P CA -0.147 62.932 63.100 -0.034 0.000 0.798 27 P CB 1.696 33.321 31.700 -0.124 0.000 0.979 28 I N 3.238 123.797 120.570 -0.017 0.000 2.304 28 I HA 0.242 4.412 4.170 -0.001 0.000 0.291 28 I C 0.290 176.354 176.117 -0.089 0.000 1.018 28 I CA -0.541 60.721 61.300 -0.062 0.000 1.260 28 I CB 0.536 38.539 38.000 0.005 0.000 1.390 28 I HN 0.072 nan 8.210 nan 0.000 0.475 29 I N 8.846 129.296 120.570 -0.200 0.000 2.355 29 I HA 0.381 4.550 4.170 -0.001 0.000 0.288 29 I C -2.372 173.790 176.117 0.076 0.000 0.999 29 I CA -2.756 58.472 61.300 -0.121 0.000 1.163 29 I CB 1.131 38.922 38.000 -0.347 0.000 1.316 29 I HN 0.156 nan 8.210 nan 0.000 0.454 30 P HA 0.242 nan 4.420 nan 0.000 0.275 30 P C -1.311 176.135 177.300 0.244 0.000 1.228 30 P CA 0.165 63.302 63.100 0.062 0.000 0.786 30 P CB 0.394 32.080 31.700 -0.023 0.000 0.927 31 Y N 0.503 120.836 120.300 0.055 0.000 2.504 31 Y HA 0.709 5.258 4.550 -0.001 0.000 0.344 31 Y C -1.521 174.343 175.900 -0.060 0.000 1.023 31 Y CA -1.403 56.722 58.100 0.042 0.000 1.020 31 Y CB 1.099 39.597 38.460 0.063 0.000 1.282 31 Y HN 0.126 nan 8.280 nan 0.000 0.454 32 I N 4.443 125.024 120.570 0.019 0.000 2.355 32 I HA 0.231 4.400 4.170 -0.001 0.000 0.288 32 I C 1.049 177.203 176.117 0.061 0.000 0.999 32 I CA -0.421 60.835 61.300 -0.073 0.000 1.163 32 I CB 1.889 39.882 38.000 -0.011 0.000 1.316 32 I HN 0.965 nan 8.210 nan 0.000 0.454 33 E N 5.373 125.591 120.200 0.030 0.000 2.077 33 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 33 E C 0.889 177.542 176.600 0.089 0.000 0.989 33 E CA 1.000 57.473 56.400 0.121 0.000 0.800 33 E CB 0.200 29.960 29.700 0.100 0.000 0.746 33 E HN 0.915 nan 8.360 nan 0.000 0.452 34 G N 0.820 109.665 108.800 0.074 0.000 2.699 34 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.686 34 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.686 34 G C -1.126 173.830 174.900 0.094 0.000 1.301 34 G CA -0.227 44.924 45.100 0.085 0.000 0.816 34 G HN 0.238 nan 8.290 nan 0.000 0.595 35 D N 0.446 120.909 120.400 0.105 0.000 2.348 35 D HA 0.637 5.276 4.640 -0.001 0.000 0.249 35 D C 1.414 177.772 176.300 0.098 0.000 1.110 35 D CA 1.388 55.450 54.000 0.104 0.000 0.967 35 D CB 0.914 41.792 40.800 0.130 0.000 1.139 35 D HN 1.773 nan 8.370 nan 0.000 0.466 36 G N 0.840 109.689 108.800 0.081 0.000 2.591 36 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.298 36 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.298 36 G C 1.146 176.089 174.900 0.071 0.000 1.195 36 G CA 0.445 45.587 45.100 0.071 0.000 0.989 36 G HN 0.705 nan 8.290 nan 0.000 0.551 37 I N 0.459 121.077 120.570 0.080 0.000 3.241 37 I HA 0.241 4.410 4.170 -0.001 0.000 0.280 37 I C 2.299 178.466 176.117 0.082 0.000 1.320 37 I CA 1.662 63.003 61.300 0.069 0.000 1.413 37 I CB -0.951 37.074 38.000 0.041 0.000 1.060 37 I HN 0.633 nan 8.210 nan 0.000 0.500 38 G N 1.436 110.301 108.800 0.108 0.000 2.462 38 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.220 38 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.220 38 G C 1.593 176.535 174.900 0.069 0.000 1.121 38 G CA 0.949 46.113 45.100 0.105 0.000 0.758 38 G HN 0.369 nan 8.290 nan 0.000 0.559 39 V N 0.416 120.365 119.914 0.058 0.000 2.759 39 V HA -0.080 4.040 4.120 -0.001 0.000 0.256 39 V C 1.994 178.101 176.094 0.022 0.000 1.080 39 V CA 2.375 64.699 62.300 0.041 0.000 1.101 39 V CB -0.178 31.666 31.823 0.036 0.000 0.698 39 V HN 0.365 nan 8.190 nan 0.000 0.477 40 D N -0.213 120.201 120.400 0.023 0.000 2.414 40 D HA -0.034 4.605 4.640 -0.001 0.000 0.237 40 D C 2.112 178.413 176.300 0.001 0.000 0.975 40 D CA 1.661 55.666 54.000 0.007 0.000 0.917 40 D CB -0.261 40.542 40.800 0.005 0.000 1.061 40 D HN 0.507 nan 8.370 nan 0.000 0.480 41 V N 0.294 120.220 119.914 0.020 0.000 2.427 41 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 41 V C 2.301 178.386 176.094 -0.015 0.000 1.051 41 V CA 1.840 64.155 62.300 0.024 0.000 1.048 41 V CB -1.405 30.474 31.823 0.092 0.000 0.666 41 V HN 0.007 nan 8.190 nan 0.000 0.456 42 T N 1.325 115.865 114.554 -0.023 0.000 2.652 42 T HA -0.057 4.293 4.350 -0.001 0.000 0.267 42 T C 0.152 174.734 174.700 -0.196 0.000 1.039 42 T CA 2.471 64.511 62.100 -0.100 0.000 1.153 42 T CB -1.353 67.491 68.868 -0.041 0.000 0.863 42 T HN 0.486 nan 8.240 nan 0.000 0.428 43 P HA -0.030 nan 4.420 nan 0.000 0.216 43 P C 1.440 178.642 177.300 -0.164 0.000 1.150 43 P CA 1.253 64.251 63.100 -0.170 0.000 0.837 43 P CB -0.185 31.461 31.700 -0.091 0.000 0.786 44 A N -0.562 122.191 122.820 -0.112 0.000 1.902 44 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 44 A C 2.190 179.698 177.584 -0.126 0.000 1.181 44 A CA 1.750 53.732 52.037 -0.091 0.000 0.623 44 A CB -1.533 17.441 19.000 -0.043 0.000 0.818 44 A HN 0.091 nan 8.150 nan 0.000 0.443 45 M N 0.114 119.623 119.600 -0.153 0.000 2.086 45 M HA -0.110 4.369 4.480 -0.001 0.000 0.261 45 M C 1.988 178.132 176.300 -0.261 0.000 1.067 45 M CA 1.787 56.981 55.300 -0.177 0.000 1.116 45 M CB -0.888 31.603 32.600 -0.181 0.000 1.348 45 M HN 0.441 nan 8.290 nan 0.000 0.407 46 L N -0.110 120.844 121.223 -0.447 0.000 2.079 46 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 46 L C 2.606 179.330 176.870 -0.244 0.000 1.081 46 L CA 1.549 56.014 54.840 -0.625 0.000 0.752 46 L CB -0.898 40.629 42.059 -0.888 0.000 0.896 46 L HN 0.377 nan 8.230 nan 0.000 0.433 47 K N 0.153 120.447 120.400 -0.176 0.000 2.057 47 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 47 K C 2.047 178.622 176.600 -0.042 0.000 1.050 47 K CA 1.096 57.334 56.287 -0.081 0.000 0.935 47 K CB 0.092 32.543 32.500 -0.081 0.000 0.715 47 K HN 0.045 nan 8.250 nan 0.000 0.439 48 V N 0.711 120.587 119.914 -0.063 0.000 2.295 48 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 48 V C 2.289 178.389 176.094 0.010 0.000 1.049 48 V CA 1.494 63.766 62.300 -0.047 0.000 1.024 48 V CB -0.145 31.631 31.823 -0.079 0.000 0.648 48 V HN 0.149 nan 8.190 nan 0.000 0.447 49 V N 0.108 120.052 119.914 0.050 0.000 2.295 49 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 49 V C 2.304 178.516 176.094 0.197 0.000 1.049 49 V CA 2.199 64.593 62.300 0.156 0.000 1.024 49 V CB -0.739 31.262 31.823 0.296 0.000 0.648 49 V HN 0.531 nan 8.190 nan 0.000 0.447 50 D N 0.379 120.904 120.400 0.208 0.000 2.123 50 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 50 D C 2.196 178.563 176.300 0.110 0.000 0.992 50 D CA 1.713 55.832 54.000 0.198 0.000 0.833 50 D CB -0.297 40.616 40.800 0.188 0.000 0.954 50 D HN 0.452 nan 8.370 nan 0.000 0.455 51 A N 0.832 123.688 122.820 0.060 0.000 1.898 51 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 51 A C 2.313 179.900 177.584 0.006 0.000 1.181 51 A CA 2.010 54.059 52.037 0.021 0.000 0.620 51 A CB -0.695 18.302 19.000 -0.006 0.000 0.819 51 A HN 0.223 nan 8.150 nan 0.000 0.442 52 A N -0.401 122.430 122.820 0.018 0.000 1.883 52 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 52 A C 2.246 179.806 177.584 -0.041 0.000 1.186 52 A CA 1.980 54.013 52.037 -0.008 0.000 0.624 52 A CB -0.978 18.041 19.000 0.033 0.000 0.822 52 A HN 0.393 nan 8.150 nan 0.000 0.444 53 V N 0.022 119.976 119.914 0.065 0.000 2.270 53 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 53 V C 2.607 178.706 176.094 0.009 0.000 1.043 53 V CA 2.399 64.763 62.300 0.108 0.000 1.014 53 V CB -0.825 31.174 31.823 0.292 0.000 0.645 53 V HN 0.746 nan 8.190 nan 0.000 0.447 54 E N 0.947 121.165 120.200 0.031 0.000 2.097 54 E HA -0.280 4.070 4.350 -0.001 0.000 0.196 54 E C 2.192 178.765 176.600 -0.045 0.000 1.000 54 E CA 2.129 58.535 56.400 0.009 0.000 0.804 54 E CB -0.334 29.379 29.700 0.021 0.000 0.740 54 E HN 0.567 nan 8.360 nan 0.000 0.454 55 K N -0.654 119.698 120.400 -0.079 0.000 2.031 55 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 55 K C 2.098 178.589 176.600 -0.182 0.000 1.049 55 K CA 1.107 57.332 56.287 -0.104 0.000 0.939 55 K CB -0.304 32.144 32.500 -0.087 0.000 0.717 55 K HN 0.169 nan 8.250 nan 0.000 0.438 56 A N 0.113 122.732 122.820 -0.335 0.000 1.930 56 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 56 A C 1.155 178.379 177.584 -0.601 0.000 1.175 56 A CA 1.176 52.874 52.037 -0.566 0.000 0.627 56 A CB -0.432 18.020 19.000 -0.914 0.000 0.815 56 A HN 0.473 nan 8.150 nan 0.000 0.443 57 Y N -1.541 118.687 120.300 -0.121 0.000 2.481 57 Y HA 0.330 4.880 4.550 -0.000 0.000 0.247 57 Y C 0.210 176.043 175.900 -0.112 0.000 1.151 57 Y CA -0.698 57.309 58.100 -0.156 0.000 1.238 57 Y CB -0.284 38.014 38.460 -0.270 0.000 1.179 57 Y HN 0.237 nan 8.280 nan 0.000 0.524 58 K N 0.803 121.200 120.400 -0.005 0.000 3.730 58 K HA -0.217 4.102 4.320 -0.001 0.000 0.276 58 K C 1.244 177.848 176.600 0.007 0.000 0.904 58 K CA 0.848 57.131 56.287 -0.007 0.000 0.741 58 K CB -1.611 30.881 32.500 -0.013 0.000 1.542 58 K HN 0.719 nan 8.250 nan 0.000 0.446 59 G N -0.152 108.657 108.800 0.014 0.000 2.245 59 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.264 59 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.264 59 G C 0.694 175.593 174.900 -0.002 0.000 0.985 59 G CA 0.427 45.533 45.100 0.010 0.000 0.625 59 G HN 0.463 nan 8.290 nan 0.000 0.536 60 E N 0.331 120.525 120.200 -0.010 0.000 2.482 60 E HA 0.103 4.453 4.350 -0.001 0.000 0.196 60 E C 1.463 177.993 176.600 -0.116 0.000 1.047 60 E CA 0.627 56.994 56.400 -0.055 0.000 0.869 60 E CB 0.112 29.772 29.700 -0.066 0.000 0.836 60 E HN 0.680 nan 8.360 nan 0.000 0.520 61 R N -0.361 120.072 120.500 -0.112 0.000 2.740 61 R HA 0.528 4.867 4.340 -0.001 0.000 0.273 61 R C -0.450 175.842 176.300 -0.014 0.000 0.998 61 R CA -0.648 55.344 56.100 -0.181 0.000 0.900 61 R CB 2.515 32.431 30.300 -0.641 0.000 1.223 61 R HN -0.185 nan 8.270 nan 0.000 0.466 62 K N 2.008 122.453 120.400 0.075 0.000 2.562 62 K HA 0.407 4.726 4.320 -0.001 0.000 0.267 62 K C -1.557 175.102 176.600 0.099 0.000 0.938 62 K CA -0.581 55.767 56.287 0.102 0.000 0.840 62 K CB 1.858 34.390 32.500 0.054 0.000 1.390 62 K HN 0.487 nan 8.250 nan 0.000 0.428 63 I N 2.178 122.732 120.570 -0.027 0.000 2.412 63 I HA 0.227 4.397 4.170 -0.001 0.000 0.296 63 I C -0.350 175.532 176.117 -0.392 0.000 0.987 63 I CA -0.769 60.335 61.300 -0.326 0.000 1.180 63 I CB 2.117 39.654 38.000 -0.771 0.000 1.340 63 I HN 0.478 nan 8.210 nan 0.000 0.455 64 S N 5.452 120.964 115.700 -0.313 0.000 2.543 64 S HA 0.251 4.720 4.470 -0.001 0.000 0.299 64 S C -0.791 173.722 174.600 -0.145 0.000 1.125 64 S CA -0.665 57.446 58.200 -0.148 0.000 1.098 64 S CB -0.141 63.027 63.200 -0.053 0.000 1.063 64 S HN 0.331 nan 8.310 nan 0.000 0.493 65 W N 3.468 124.792 121.300 0.040 0.000 2.251 65 W HA 0.324 4.984 4.660 -0.000 0.000 0.327 65 W C 0.432 177.035 176.519 0.141 0.000 1.361 65 W CA -0.347 57.056 57.345 0.095 0.000 1.234 65 W CB 0.270 29.747 29.460 0.029 0.000 1.212 65 W HN 0.366 nan 8.180 nan 0.000 0.557 66 M N 3.700 123.512 119.600 0.354 0.000 2.190 66 M HA 0.243 4.722 4.480 -0.001 0.000 0.312 66 M C -0.659 175.576 176.300 -0.109 0.000 0.990 66 M CA -0.517 54.830 55.300 0.078 0.000 0.927 66 M CB 1.301 33.829 32.600 -0.120 0.000 1.571 66 M HN 0.486 nan 8.290 nan 0.000 0.427 67 E N 6.400 126.385 120.200 -0.357 0.000 2.194 67 E HA 0.441 4.790 4.350 -0.001 0.000 0.284 67 E C -1.058 175.087 176.600 -0.758 0.000 1.035 67 E CA -0.498 55.362 56.400 -0.899 0.000 0.836 67 E CB 0.781 29.935 29.700 -0.910 0.000 1.070 67 E HN 0.737 nan 8.360 nan 0.000 0.401 68 I N 0.858 120.983 120.570 -0.741 0.000 2.982 68 I HA 0.521 4.690 4.170 -0.001 0.000 0.312 68 I C -1.114 174.542 176.117 -0.769 0.000 1.041 68 I CA -1.167 59.797 61.300 -0.560 0.000 1.053 68 I CB 1.178 39.055 38.000 -0.205 0.000 1.248 68 I HN 0.382 nan 8.210 nan 0.000 0.471 69 Y N -0.010 120.302 120.300 0.020 0.000 2.485 69 Y HA 0.752 5.302 4.550 -0.001 0.000 0.345 69 Y C -0.263 175.686 175.900 0.082 0.000 0.998 69 Y CA -0.667 57.453 58.100 0.033 0.000 1.059 69 Y CB 2.439 40.914 38.460 0.024 0.000 1.234 69 Y HN 0.577 nan 8.280 nan 0.000 0.461 70 T N 0.952 115.639 114.554 0.221 0.000 3.225 70 T HA 0.568 4.917 4.350 -0.001 0.000 0.356 70 T C -0.228 174.588 174.700 0.193 0.000 1.460 70 T CA -0.549 61.664 62.100 0.188 0.000 1.126 70 T CB 1.480 70.429 68.868 0.135 0.000 1.321 70 T HN 1.248 nan 8.240 nan 0.000 0.478 71 G N 2.115 111.074 108.800 0.266 0.000 2.615 71 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.218 71 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.218 71 G C 0.543 175.484 174.900 0.067 0.000 1.339 71 G CA 0.789 46.113 45.100 0.374 0.000 0.884 71 G HN 0.849 nan 8.290 nan 0.000 0.559 72 E N 0.021 120.291 120.200 0.116 0.000 2.108 72 E HA -0.209 4.141 4.350 -0.001 0.000 0.203 72 E C 2.365 178.852 176.600 -0.188 0.000 1.022 72 E CA 2.535 58.860 56.400 -0.125 0.000 0.823 72 E CB -0.190 29.553 29.700 0.073 0.000 0.744 72 E HN 0.574 nan 8.360 nan 0.000 0.456 73 K N -0.602 119.763 120.400 -0.058 0.000 2.147 73 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 73 K C 2.252 178.747 176.600 -0.176 0.000 1.049 73 K CA 1.218 57.464 56.287 -0.068 0.000 0.936 73 K CB -0.291 32.258 32.500 0.082 0.000 0.722 73 K HN 0.074 nan 8.250 nan 0.000 0.446 74 S N -0.368 115.269 115.700 -0.105 0.000 2.382 74 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 74 S C 1.664 176.124 174.600 -0.235 0.000 1.027 74 S CA 1.848 59.990 58.200 -0.095 0.000 0.991 74 S CB -0.302 62.951 63.200 0.088 0.000 0.823 74 S HN 0.428 nan 8.310 nan 0.000 0.469 75 T N 2.685 117.011 114.554 -0.380 0.000 2.674 75 T HA -0.174 4.175 4.350 -0.001 0.000 0.265 75 T C 1.854 176.381 174.700 -0.289 0.000 1.039 75 T CA 1.767 63.623 62.100 -0.408 0.000 1.150 75 T CB -0.462 68.047 68.868 -0.598 0.000 0.864 75 T HN 0.790 nan 8.240 nan 0.000 0.427 76 Q N 0.710 120.339 119.800 -0.284 0.000 2.541 76 Q HA 0.032 4.372 4.340 -0.001 0.000 0.215 76 Q C 1.615 177.424 176.000 -0.317 0.000 0.977 76 Q CA 0.809 56.465 55.803 -0.245 0.000 0.934 76 Q CB -0.159 28.460 28.738 -0.198 0.000 0.988 76 Q HN 0.367 nan 8.270 nan 0.000 0.521 77 V N -0.985 118.652 119.914 -0.462 0.000 3.307 77 V HA 0.019 4.138 4.120 -0.001 0.000 0.244 77 V C 0.653 176.357 176.094 -0.649 0.000 1.196 77 V CA 0.524 62.403 62.300 -0.702 0.000 1.132 77 V CB -0.016 31.035 31.823 -1.286 0.000 0.875 77 V HN 0.269 nan 8.190 nan 0.000 0.468 78 Y N 0.069 120.227 120.300 -0.236 0.000 2.607 78 Y HA 0.627 5.176 4.550 -0.001 0.000 0.276 78 Y C 1.535 177.358 175.900 -0.129 0.000 1.117 78 Y CA 0.388 58.392 58.100 -0.158 0.000 1.273 78 Y CB 0.776 39.159 38.460 -0.128 0.000 1.282 78 Y HN 0.224 nan 8.280 nan 0.000 0.514 79 G N -1.382 107.411 108.800 -0.010 0.000 2.687 79 G HA2 0.128 4.088 3.960 -0.001 0.000 0.106 79 G HA3 0.128 4.088 3.960 -0.001 0.000 0.106 79 G C 0.355 175.203 174.900 -0.087 0.000 1.082 79 G CA 0.219 45.297 45.100 -0.037 0.000 1.394 79 G HN 0.028 nan 8.290 nan 0.000 0.627 80 Q N -1.741 118.008 119.800 -0.084 0.000 2.303 80 Q HA 0.209 4.548 4.340 -0.001 0.000 0.175 80 Q C 1.828 177.768 176.000 -0.100 0.000 0.643 80 Q CA 0.786 56.532 55.803 -0.095 0.000 0.871 80 Q CB 0.469 29.195 28.738 -0.021 0.000 1.206 80 Q HN 0.486 nan 8.270 nan 0.000 0.424 81 D N 0.765 121.178 120.400 0.022 0.000 2.340 81 D HA 0.116 4.755 4.640 -0.001 0.000 0.220 81 D C 0.625 177.028 176.300 0.172 0.000 1.039 81 D CA 0.327 54.433 54.000 0.178 0.000 0.866 81 D CB 0.490 41.390 40.800 0.166 0.000 0.913 81 D HN 0.042 nan 8.370 nan 0.000 0.523 82 V N 0.317 120.222 119.914 -0.016 0.000 2.287 82 V HA 0.320 4.439 4.120 -0.001 0.000 0.246 82 V C 0.182 176.240 176.094 -0.060 0.000 1.165 82 V CA -0.234 62.071 62.300 0.009 0.000 1.088 82 V CB -0.765 31.058 31.823 -0.000 0.000 1.242 82 V HN 0.542 nan 8.190 nan 0.000 0.497 83 W N 4.268 125.597 121.300 0.049 0.000 2.576 83 W HA 0.291 4.950 4.660 -0.001 0.000 0.275 83 W C 0.640 177.200 176.519 0.067 0.000 1.241 83 W CA -0.172 57.206 57.345 0.057 0.000 1.328 83 W CB 0.305 29.787 29.460 0.036 0.000 1.092 83 W HN 0.483 nan 8.180 nan 0.000 0.586 84 L N 2.768 124.141 121.223 0.250 0.000 2.462 84 L HA 0.480 4.820 4.340 -0.001 0.000 0.255 84 L C -2.529 174.390 176.870 0.082 0.000 1.076 84 L CA -2.372 52.562 54.840 0.158 0.000 0.920 84 L CB 0.213 42.352 42.059 0.133 0.000 1.214 84 L HN -0.335 nan 8.230 nan 0.000 0.472 85 P HA 0.129 nan 4.420 nan 0.000 0.271 85 P C 0.619 177.886 177.300 -0.055 0.000 1.220 85 P CA -0.006 63.043 63.100 -0.085 0.000 0.768 85 P CB 1.378 32.916 31.700 -0.270 0.000 0.848 86 A N 4.513 127.294 122.820 -0.064 0.000 1.948 86 A HA -0.261 4.059 4.320 -0.001 0.000 0.220 86 A C 1.992 179.560 177.584 -0.027 0.000 1.177 86 A CA 2.186 54.204 52.037 -0.033 0.000 0.636 86 A CB -1.135 17.845 19.000 -0.034 0.000 0.815 86 A HN 0.698 nan 8.150 nan 0.000 0.449 87 E N -1.053 119.111 120.200 -0.060 0.000 2.265 87 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 87 E C 1.590 178.203 176.600 0.022 0.000 0.996 87 E CA 1.636 58.022 56.400 -0.023 0.000 0.832 87 E CB -0.893 28.778 29.700 -0.048 0.000 0.756 87 E HN 0.403 nan 8.360 nan 0.000 0.491 88 T N 1.063 115.632 114.554 0.024 0.000 2.777 88 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 88 T C 1.708 176.439 174.700 0.050 0.000 1.040 88 T CA 1.184 63.317 62.100 0.055 0.000 1.141 88 T CB -0.205 68.709 68.868 0.076 0.000 0.868 88 T HN 0.131 nan 8.240 nan 0.000 0.444 89 L N 0.924 122.171 121.223 0.040 0.000 2.017 89 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 89 L C 2.519 179.419 176.870 0.049 0.000 1.073 89 L CA 1.206 56.070 54.840 0.041 0.000 0.745 89 L CB -0.653 41.424 42.059 0.030 0.000 0.894 89 L HN 0.164 nan 8.230 nan 0.000 0.432 90 D N 0.330 120.758 120.400 0.047 0.000 2.116 90 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 90 D C 2.367 178.726 176.300 0.097 0.000 0.998 90 D CA 1.321 55.354 54.000 0.056 0.000 0.836 90 D CB -0.258 40.570 40.800 0.047 0.000 0.951 90 D HN 0.282 nan 8.370 nan 0.000 0.449 91 L N 0.320 121.617 121.223 0.123 0.000 2.141 91 L HA -0.080 4.260 4.340 -0.001 0.000 0.209 91 L C 2.492 179.506 176.870 0.240 0.000 1.094 91 L CA 0.524 55.494 54.840 0.216 0.000 0.763 91 L CB -0.205 41.931 42.059 0.129 0.000 0.908 91 L HN 0.028 nan 8.230 nan 0.000 0.437 92 I N -0.460 120.192 120.570 0.137 0.000 2.286 92 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 92 I C 2.676 178.862 176.117 0.116 0.000 1.104 92 I CA 1.137 62.510 61.300 0.122 0.000 1.397 92 I CB -0.239 37.805 38.000 0.073 0.000 1.072 92 I HN 0.210 nan 8.210 nan 0.000 0.417 93 R N 0.586 121.137 120.500 0.085 0.000 2.075 93 R HA -0.186 4.153 4.340 -0.001 0.000 0.232 93 R C 2.226 178.547 176.300 0.034 0.000 1.126 93 R CA 1.443 57.576 56.100 0.055 0.000 0.963 93 R CB -0.388 29.936 30.300 0.039 0.000 0.858 93 R HN 0.389 nan 8.270 nan 0.000 0.435 94 E N 0.225 120.442 120.200 0.029 0.000 2.077 94 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 94 E C 0.901 177.341 176.600 -0.267 0.000 0.989 94 E CA 1.155 57.488 56.400 -0.111 0.000 0.800 94 E CB 0.082 29.711 29.700 -0.119 0.000 0.746 94 E HN 0.401 nan 8.360 nan 0.000 0.452 95 Y N -0.195 120.119 120.300 0.023 0.000 2.466 95 Y HA 0.144 4.694 4.550 -0.001 0.000 0.272 95 Y C 1.202 177.119 175.900 0.028 0.000 1.169 95 Y CA 0.054 58.166 58.100 0.019 0.000 1.285 95 Y CB 0.526 38.996 38.460 0.017 0.000 1.078 95 Y HN -0.004 nan 8.280 nan 0.000 0.523 96 R N -1.432 119.135 120.500 0.112 0.000 1.384 96 R HA -0.218 4.121 4.340 -0.001 0.000 0.053 96 R C 0.203 176.586 176.300 0.139 0.000 0.951 96 R CA 1.636 57.800 56.100 0.108 0.000 1.970 96 R CB -2.383 27.973 30.300 0.093 0.000 0.294 96 R HN 0.215 nan 8.270 nan 0.000 0.723 97 V N -1.666 118.342 119.914 0.157 0.000 2.581 97 V HA 0.958 5.077 4.120 -0.001 0.000 0.303 97 V C -0.020 176.178 176.094 0.174 0.000 1.041 97 V CA -0.180 62.229 62.300 0.181 0.000 0.907 97 V CB 2.065 33.987 31.823 0.166 0.000 0.994 97 V HN 0.690 nan 8.190 nan 0.000 0.442 98 A N 4.374 127.327 122.820 0.222 0.000 2.594 98 A HA 0.933 5.252 4.320 -0.001 0.000 0.291 98 A C -1.299 176.453 177.584 0.279 0.000 1.105 98 A CA -0.658 51.503 52.037 0.207 0.000 0.694 98 A CB 1.899 20.981 19.000 0.136 0.000 1.291 98 A HN 1.503 nan 8.150 nan 0.000 0.410 99 I N 0.476 121.198 120.570 0.253 0.000 2.619 99 I HA 0.596 4.765 4.170 -0.001 0.000 0.292 99 I C -0.921 175.297 176.117 0.168 0.000 1.100 99 I CA -0.585 60.857 61.300 0.237 0.000 1.043 99 I CB 1.972 40.111 38.000 0.233 0.000 1.239 99 I HN 0.839 nan 8.210 nan 0.000 0.420 100 K N 5.489 125.955 120.400 0.110 0.000 2.435 100 K HA 0.815 5.135 4.320 -0.001 0.000 0.251 100 K C -0.507 176.118 176.600 0.041 0.000 0.954 100 K CA -0.854 55.478 56.287 0.074 0.000 0.820 100 K CB 2.082 34.610 32.500 0.047 0.000 1.292 100 K HN 0.555 nan 8.250 nan 0.000 0.436 101 G N 0.942 109.770 108.800 0.046 0.000 2.532 101 G HA2 0.445 4.404 3.960 -0.001 0.000 0.291 101 G HA3 0.445 4.404 3.960 -0.001 0.000 0.291 101 G C -2.396 172.510 174.900 0.010 0.000 1.349 101 G CA -1.613 43.505 45.100 0.029 0.000 1.038 101 G HN 0.549 nan 8.290 nan 0.000 0.518 102 P HA 0.213 nan 4.420 nan 0.000 0.271 102 P C -0.677 176.664 177.300 0.069 0.000 1.218 102 P CA 0.105 63.224 63.100 0.031 0.000 0.780 102 P CB 1.237 33.016 31.700 0.132 0.000 0.901 103 L N 1.489 122.749 121.223 0.062 0.000 2.333 103 L HA 0.453 4.793 4.340 -0.001 0.000 0.269 103 L C 0.535 177.456 176.870 0.085 0.000 1.010 103 L CA -0.593 54.300 54.840 0.087 0.000 0.818 103 L CB 2.102 44.209 42.059 0.081 0.000 1.306 103 L HN 0.263 nan 8.230 nan 0.000 0.430 104 T N 0.062 114.688 114.554 0.119 0.000 2.771 104 T HA 0.193 4.542 4.350 -0.001 0.000 0.281 104 T C -0.026 174.680 174.700 0.011 0.000 0.982 104 T CA -0.285 61.867 62.100 0.087 0.000 0.978 104 T CB 1.402 70.355 68.868 0.141 0.000 0.930 104 T HN 0.538 nan 8.240 nan 0.000 0.447 105 T N 5.203 119.712 114.554 -0.076 0.000 2.851 105 T HA 0.247 4.597 4.350 -0.001 0.000 0.298 105 T C -2.167 172.309 174.700 -0.373 0.000 0.977 105 T CA -1.812 60.169 62.100 -0.198 0.000 1.126 105 T CB 0.252 69.038 68.868 -0.137 0.000 0.916 105 T HN 0.243 nan 8.240 nan 0.000 0.529 106 P HA 0.112 nan 4.420 nan 0.000 0.259 106 P C 0.402 177.448 177.300 -0.424 0.000 1.635 106 P CA -0.246 62.302 63.100 -0.920 0.000 1.199 106 P CB -0.101 30.642 31.700 -1.595 0.000 1.850 107 V N 3.353 123.115 119.914 -0.253 0.000 3.178 107 V HA 0.239 4.358 4.120 -0.001 0.000 0.306 107 V C 1.460 177.485 176.094 -0.115 0.000 1.107 107 V CA 2.066 64.278 62.300 -0.147 0.000 1.195 107 V CB 0.073 31.842 31.823 -0.091 0.000 0.993 107 V HN 0.930 nan 8.190 nan 0.000 0.493 108 G N 4.472 113.221 108.800 -0.084 0.000 2.652 108 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.278 108 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.278 108 G C 0.725 175.586 174.900 -0.065 0.000 1.263 108 G CA 0.107 45.171 45.100 -0.060 0.000 0.966 108 G HN 2.058 nan 8.290 nan 0.000 0.544 109 G N 1.376 110.142 108.800 -0.058 0.000 4.464 109 G HA2 0.718 4.677 3.960 -0.001 0.000 0.297 109 G HA3 0.718 4.677 3.960 -0.001 0.000 0.297 109 G C 0.263 175.118 174.900 -0.074 0.000 1.342 109 G CA 1.077 46.147 45.100 -0.051 0.000 1.335 109 G HN 1.538 nan 8.290 nan 0.000 0.609 110 G N -0.209 108.510 108.800 -0.135 0.000 2.818 110 G HA2 0.509 4.468 3.960 -0.001 0.000 0.286 110 G HA3 0.509 4.468 3.960 -0.001 0.000 0.286 110 G C -0.399 174.376 174.900 -0.207 0.000 1.364 110 G CA -1.108 43.862 45.100 -0.216 0.000 0.938 110 G HN 0.421 nan 8.290 nan 0.000 0.490 111 I N 1.126 121.552 120.570 -0.239 0.000 2.664 111 I HA 0.139 4.308 4.170 -0.001 0.000 0.284 111 I C 1.190 177.206 176.117 -0.168 0.000 1.154 111 I CA -0.687 60.520 61.300 -0.155 0.000 1.402 111 I CB 0.207 38.150 38.000 -0.096 0.000 1.395 111 I HN 0.571 nan 8.210 nan 0.000 0.545 112 R N 5.638 126.071 120.500 -0.112 0.000 2.480 112 R HA 0.078 4.417 4.340 -0.001 0.000 0.303 112 R C 0.237 176.487 176.300 -0.082 0.000 0.985 112 R CA 0.016 56.056 56.100 -0.098 0.000 1.051 112 R CB 0.275 30.533 30.300 -0.071 0.000 0.935 112 R HN 0.749 nan 8.270 nan 0.000 0.410 113 S N 3.082 118.728 115.700 -0.089 0.000 4.257 113 S HA -0.154 4.316 4.470 -0.001 0.000 0.315 113 S C 1.111 175.689 174.600 -0.037 0.000 0.769 113 S CA 0.130 58.293 58.200 -0.061 0.000 1.283 113 S CB -0.327 62.847 63.200 -0.044 0.000 2.039 113 S HN 0.672 nan 8.310 nan 0.000 0.409 114 L N 3.949 125.158 121.223 -0.023 0.000 2.127 114 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 114 L C 2.242 179.122 176.870 0.017 0.000 1.089 114 L CA 1.527 56.378 54.840 0.018 0.000 0.757 114 L CB -0.452 41.648 42.059 0.068 0.000 0.899 114 L HN 0.572 nan 8.230 nan 0.000 0.434 115 N N -0.332 118.371 118.700 0.005 0.000 2.120 115 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 115 N C 1.785 177.291 175.510 -0.006 0.000 1.024 115 N CA 1.170 54.219 53.050 -0.002 0.000 0.852 115 N CB -0.579 37.902 38.487 -0.009 0.000 1.003 115 N HN 0.137 nan 8.380 nan 0.000 0.424 116 V N 0.660 120.569 119.914 -0.009 0.000 2.667 116 V HA -0.037 4.082 4.120 -0.001 0.000 0.252 116 V C 1.963 178.056 176.094 -0.001 0.000 1.065 116 V CA 1.632 63.928 62.300 -0.007 0.000 1.083 116 V CB -0.638 31.177 31.823 -0.014 0.000 0.692 116 V HN 0.305 nan 8.190 nan 0.000 0.468 117 A N -0.290 122.530 122.820 0.001 0.000 1.898 117 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 117 A C 2.110 179.703 177.584 0.014 0.000 1.181 117 A CA 1.879 53.922 52.037 0.009 0.000 0.620 117 A CB -0.482 18.528 19.000 0.016 0.000 0.819 117 A HN 0.542 nan 8.150 nan 0.000 0.442 118 L N -0.815 120.417 121.223 0.014 0.000 2.005 118 L HA -0.164 4.175 4.340 -0.001 0.000 0.207 118 L C 2.828 179.699 176.870 0.002 0.000 1.072 118 L CA 1.682 56.529 54.840 0.012 0.000 0.744 118 L CB -0.533 41.532 42.059 0.009 0.000 0.895 118 L HN 0.453 nan 8.230 nan 0.000 0.433 119 R N 0.473 120.969 120.500 -0.006 0.000 2.083 119 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 119 R C 2.115 178.420 176.300 0.010 0.000 1.137 119 R CA 1.949 58.043 56.100 -0.010 0.000 0.951 119 R CB -0.278 30.013 30.300 -0.015 0.000 0.851 119 R HN 0.498 nan 8.270 nan 0.000 0.434 120 Q N -0.076 119.732 119.800 0.015 0.000 2.083 120 Q HA -0.102 4.238 4.340 -0.001 0.000 0.198 120 Q C 2.062 178.077 176.000 0.026 0.000 0.969 120 Q CA 1.454 57.271 55.803 0.023 0.000 0.838 120 Q CB 0.039 28.787 28.738 0.017 0.000 0.900 120 Q HN 0.513 nan 8.270 nan 0.000 0.436 121 E N 0.526 120.739 120.200 0.021 0.000 2.150 121 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 121 E C 1.548 178.164 176.600 0.027 0.000 0.985 121 E CA 0.718 57.131 56.400 0.022 0.000 0.814 121 E CB 0.117 29.829 29.700 0.021 0.000 0.752 121 E HN 0.326 nan 8.360 nan 0.000 0.466 122 L N 0.572 121.811 121.223 0.026 0.000 2.611 122 L HA 0.073 4.413 4.340 -0.001 0.000 0.229 122 L C 0.098 176.996 176.870 0.046 0.000 1.137 122 L CA -0.233 54.624 54.840 0.029 0.000 0.901 122 L CB -0.084 41.984 42.059 0.015 0.000 1.098 122 L HN 0.023 nan 8.230 nan 0.000 0.456 123 D N 1.444 121.879 120.400 0.058 0.000 2.686 123 D HA -0.212 4.427 4.640 -0.001 0.000 0.235 123 D C -0.077 176.309 176.300 0.143 0.000 1.160 123 D CA 0.564 54.627 54.000 0.106 0.000 0.645 123 D CB -0.845 40.026 40.800 0.118 0.000 1.039 123 D HN 0.230 nan 8.370 nan 0.000 0.423 124 L N 1.683 122.933 121.223 0.045 0.000 2.395 124 L HA 0.108 4.447 4.340 -0.001 0.000 0.268 124 L C 1.499 178.345 176.870 -0.040 0.000 1.223 124 L CA -0.620 54.184 54.840 -0.061 0.000 1.093 124 L CB -0.492 41.507 42.059 -0.100 0.000 1.349 124 L HN 0.270 nan 8.230 nan 0.000 0.427 125 Y N 1.033 121.332 120.300 -0.002 0.000 2.583 125 Y HA 0.287 4.836 4.550 -0.001 0.000 0.293 125 Y C 0.569 176.477 175.900 0.013 0.000 1.157 125 Y CA -0.493 57.612 58.100 0.010 0.000 1.315 125 Y CB -0.385 38.089 38.460 0.024 0.000 1.021 125 Y HN 0.233 nan 8.280 nan 0.000 0.536 126 I N 1.037 121.412 120.570 -0.324 0.000 2.406 126 I HA 0.245 4.414 4.170 -0.001 0.000 0.290 126 I C -0.926 175.062 176.117 -0.214 0.000 0.999 126 I CA -0.933 60.243 61.300 -0.207 0.000 1.124 126 I CB 1.628 39.469 38.000 -0.264 0.000 1.289 126 I HN 0.104 nan 8.210 nan 0.000 0.441 127 C N 7.986 127.188 119.300 -0.165 0.000 2.264 127 C HA 0.621 5.081 4.460 -0.001 0.000 0.324 127 C C -0.443 174.378 174.990 -0.283 0.000 1.267 127 C CA -0.507 58.398 59.018 -0.189 0.000 1.618 127 C CB 0.255 27.929 27.740 -0.110 0.000 2.278 127 C HN 0.636 nan 8.230 nan 0.000 0.499 128 L N 7.656 128.662 121.223 -0.361 0.000 2.287 128 L HA 0.678 5.018 4.340 -0.001 0.000 0.287 128 L C -0.391 176.304 176.870 -0.292 0.000 1.022 128 L CA 0.205 54.743 54.840 -0.503 0.000 0.814 128 L CB 0.631 42.315 42.059 -0.624 0.000 1.217 128 L HN 0.565 nan 8.230 nan 0.000 0.420 129 R N 6.543 126.902 120.500 -0.236 0.000 2.415 129 R HA 0.425 4.764 4.340 -0.001 0.000 0.292 129 R C -2.705 173.566 176.300 -0.050 0.000 1.295 129 R CA -1.838 54.203 56.100 -0.099 0.000 1.137 129 R CB 1.207 31.478 30.300 -0.048 0.000 1.135 129 R HN 0.464 nan 8.270 nan 0.000 0.560 130 P HA 0.156 nan 4.420 nan 0.000 0.276 130 P C -0.376 176.984 177.300 0.100 0.000 1.235 130 P CA -0.242 62.891 63.100 0.055 0.000 0.772 130 P CB 1.453 33.214 31.700 0.102 0.000 0.871 131 V N 5.592 125.573 119.914 0.111 0.000 2.443 131 V HA 0.482 4.601 4.120 -0.001 0.000 0.293 131 V C 0.383 176.556 176.094 0.132 0.000 1.021 131 V CA -0.472 61.906 62.300 0.131 0.000 0.848 131 V CB 1.336 33.227 31.823 0.112 0.000 0.998 131 V HN 0.684 nan 8.190 nan 0.000 0.424 132 R N 3.421 124.009 120.500 0.146 0.000 2.774 132 R HA 0.657 4.997 4.340 -0.001 0.000 0.272 132 R C -1.587 174.756 176.300 0.072 0.000 1.000 132 R CA -0.946 55.197 56.100 0.071 0.000 0.906 132 R CB 1.655 31.936 30.300 -0.033 0.000 1.227 132 R HN 0.466 nan 8.270 nan 0.000 0.468 133 Y N 1.345 121.581 120.300 -0.106 0.000 2.299 133 Y HA 0.389 4.938 4.550 -0.001 0.000 0.326 133 Y C -1.278 174.466 175.900 -0.260 0.000 1.164 133 Y CA -0.619 57.442 58.100 -0.065 0.000 1.234 133 Y CB 0.938 39.385 38.460 -0.022 0.000 1.219 133 Y HN 0.550 nan 8.280 nan 0.000 0.497 134 Y N 4.424 124.310 120.300 -0.691 0.000 2.334 134 Y HA 0.247 4.796 4.550 -0.001 0.000 0.336 134 Y C -0.227 175.149 175.900 -0.873 0.000 0.960 134 Y CA -1.124 56.669 58.100 -0.512 0.000 1.164 134 Y CB 1.052 39.388 38.460 -0.206 0.000 1.155 134 Y HN 0.471 nan 8.280 nan 0.000 0.478 135 Q N 2.178 121.727 119.800 -0.419 0.000 2.436 135 Q HA 0.084 4.423 4.340 -0.001 0.000 0.326 135 Q C 1.180 177.105 176.000 -0.124 0.000 1.079 135 Q CA 1.548 57.240 55.803 -0.185 0.000 1.049 135 Q CB 0.191 28.936 28.738 0.013 0.000 1.047 135 Q HN 1.115 nan 8.270 nan 0.000 0.386 136 G N 2.362 111.128 108.800 -0.056 0.000 2.307 136 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.210 136 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.210 136 G C 0.206 175.045 174.900 -0.103 0.000 1.005 136 G CA -0.022 45.060 45.100 -0.030 0.000 0.634 136 G HN 0.554 nan 8.290 nan 0.000 0.496 137 T N 5.084 119.508 114.554 -0.217 0.000 2.853 137 T HA 0.460 4.809 4.350 -0.001 0.000 0.298 137 T C -1.991 172.662 174.700 -0.079 0.000 0.978 137 T CA 0.015 61.931 62.100 -0.307 0.000 1.152 137 T CB 1.484 70.193 68.868 -0.266 0.000 0.914 137 T HN 0.306 nan 8.240 nan 0.000 0.539 138 P HA 0.155 nan 4.420 nan 0.000 0.266 138 P C -0.544 176.741 177.300 -0.025 0.000 1.215 138 P CA -0.110 62.934 63.100 -0.093 0.000 0.763 138 P CB 0.688 32.297 31.700 -0.152 0.000 0.806 139 S N 3.908 119.616 115.700 0.014 0.000 2.566 139 S HA 0.603 5.072 4.470 -0.001 0.000 0.298 139 S C -1.535 173.035 174.600 -0.049 0.000 1.083 139 S CA -1.530 56.668 58.200 -0.004 0.000 0.978 139 S CB 1.345 64.524 63.200 -0.035 0.000 1.073 139 S HN 0.278 nan 8.310 nan 0.000 0.491 140 P HA 0.120 nan 4.420 nan 0.000 0.235 140 P C 0.590 177.844 177.300 -0.077 0.000 1.177 140 P CA 0.401 63.468 63.100 -0.055 0.000 0.785 140 P CB -0.263 31.414 31.700 -0.039 0.000 0.885 141 V N -2.310 117.545 119.914 -0.097 0.000 2.997 141 V HA 0.340 4.460 4.120 -0.001 0.000 0.311 141 V C 1.504 177.487 176.094 -0.185 0.000 1.066 141 V CA -0.736 61.492 62.300 -0.120 0.000 1.039 141 V CB 1.393 33.154 31.823 -0.104 0.000 1.081 141 V HN -0.250 nan 8.190 nan 0.000 0.467 142 K N -0.375 119.890 120.400 -0.225 0.000 2.057 142 K HA 0.041 4.361 4.320 -0.001 0.000 0.206 142 K C 0.359 176.580 176.600 -0.631 0.000 1.050 142 K CA 1.364 57.401 56.287 -0.417 0.000 0.935 142 K CB -0.123 32.096 32.500 -0.469 0.000 0.715 142 K HN 0.793 nan 8.250 nan 0.000 0.439 143 H N -0.136 118.857 119.070 -0.128 0.000 2.336 143 H HA 0.148 4.703 4.556 -0.001 0.000 0.230 143 H C -2.064 173.139 175.328 -0.208 0.000 1.426 143 H CA -1.831 54.126 56.048 -0.151 0.000 1.359 143 H CB 0.952 30.660 29.762 -0.090 0.000 1.555 143 H HN 0.124 nan 8.280 nan 0.000 0.512 144 P HA -0.113 nan 4.420 nan 0.000 0.229 144 P C 1.273 178.361 177.300 -0.353 0.000 1.160 144 P CA 0.765 63.621 63.100 -0.407 0.000 0.777 144 P CB 0.485 31.736 31.700 -0.749 0.000 0.814 145 E N 0.803 120.810 120.200 -0.321 0.000 2.472 145 E HA -0.094 4.255 4.350 -0.001 0.000 0.200 145 E C 1.497 178.113 176.600 0.027 0.000 1.046 145 E CA 0.532 56.926 56.400 -0.011 0.000 0.871 145 E CB -0.990 28.760 29.700 0.083 0.000 0.806 145 E HN 0.355 nan 8.360 nan 0.000 0.533 146 L N 1.005 122.227 121.223 -0.001 0.000 2.592 146 L HA 0.145 4.485 4.340 -0.001 0.000 0.227 146 L C 0.347 177.238 176.870 0.035 0.000 1.127 146 L CA 0.120 54.969 54.840 0.014 0.000 0.884 146 L CB 0.134 42.195 42.059 0.004 0.000 1.065 146 L HN -0.112 nan 8.230 nan 0.000 0.457 147 T N 0.239 114.818 114.554 0.042 0.000 2.749 147 T HA 0.299 4.649 4.350 -0.001 0.000 0.287 147 T C -0.437 174.312 174.700 0.081 0.000 0.970 147 T CA -0.157 61.982 62.100 0.065 0.000 0.980 147 T CB 1.542 70.444 68.868 0.057 0.000 0.924 147 T HN -0.052 nan 8.240 nan 0.000 0.456 148 D N 3.518 123.973 120.400 0.091 0.000 2.634 148 D HA 0.238 4.877 4.640 -0.001 0.000 0.236 148 D C -0.622 175.752 176.300 0.123 0.000 1.323 148 D CA -0.256 53.799 54.000 0.091 0.000 0.884 148 D CB 0.336 41.176 40.800 0.067 0.000 1.496 148 D HN 0.441 nan 8.370 nan 0.000 0.525 149 M N 0.286 119.968 119.600 0.137 0.000 2.777 149 M HA 0.624 5.103 4.480 -0.001 0.000 0.307 149 M C -0.553 175.833 176.300 0.144 0.000 1.228 149 M CA -1.224 54.174 55.300 0.163 0.000 0.871 149 M CB 2.775 35.490 32.600 0.192 0.000 1.721 149 M HN -0.128 nan 8.290 nan 0.000 0.487 150 V N 2.992 122.993 119.914 0.145 0.000 2.462 150 V HA 0.361 4.480 4.120 -0.001 0.000 0.288 150 V C -0.682 175.455 176.094 0.072 0.000 1.020 150 V CA -0.725 61.619 62.300 0.074 0.000 0.857 150 V CB 1.607 33.473 31.823 0.072 0.000 1.013 150 V HN 0.579 nan 8.190 nan 0.000 0.431 151 I N 4.682 125.249 120.570 -0.005 0.000 2.352 151 I HA 0.355 4.524 4.170 -0.001 0.000 0.290 151 I C -0.374 175.666 176.117 -0.127 0.000 1.036 151 I CA -0.034 61.268 61.300 0.004 0.000 1.336 151 I CB 0.538 38.542 38.000 0.007 0.000 1.407 151 I HN 0.407 nan 8.210 nan 0.000 0.497 152 F N 6.128 126.033 119.950 -0.075 0.000 2.293 152 F HA 0.379 4.906 4.527 -0.001 0.000 0.370 152 F C 0.842 176.619 175.800 -0.039 0.000 1.090 152 F CA -0.517 57.440 58.000 -0.071 0.000 1.133 152 F CB 0.641 39.606 39.000 -0.058 0.000 1.360 152 F HN 0.399 nan 8.300 nan 0.000 0.489 153 R N 3.442 123.945 120.500 0.005 0.000 2.294 153 R HA 0.202 4.541 4.340 -0.001 0.000 0.319 153 R C -0.096 176.214 176.300 0.017 0.000 0.984 153 R CA -0.598 55.493 56.100 -0.016 0.000 0.861 153 R CB 0.862 31.121 30.300 -0.069 0.000 1.104 153 R HN 0.413 nan 8.270 nan 0.000 0.451 154 E N 3.218 123.437 120.200 0.033 0.000 2.366 154 E HA -0.084 4.265 4.350 -0.001 0.000 0.266 154 E C -0.573 176.041 176.600 0.024 0.000 1.015 154 E CA 0.306 56.758 56.400 0.088 0.000 0.906 154 E CB 0.864 30.621 29.700 0.095 0.000 0.979 154 E HN 0.610 nan 8.360 nan 0.000 0.443 155 N N 1.506 120.249 118.700 0.072 0.000 2.187 155 N HA 0.003 4.742 4.740 -0.001 0.000 0.212 155 N C 0.429 175.985 175.510 0.076 0.000 1.152 155 N CA 0.417 53.496 53.050 0.049 0.000 0.872 155 N CB 0.459 38.961 38.487 0.026 0.000 1.025 155 N HN 0.323 nan 8.380 nan 0.000 0.514 156 S N -2.387 113.370 115.700 0.094 0.000 2.578 156 S HA 0.359 4.829 4.470 -0.001 0.000 0.228 156 S C 0.576 175.210 174.600 0.057 0.000 1.022 156 S CA -0.296 57.952 58.200 0.081 0.000 0.967 156 S CB 0.986 64.244 63.200 0.097 0.000 0.914 156 S HN 0.127 nan 8.310 nan 0.000 0.515 157 E N 0.436 120.666 120.200 0.049 0.000 2.489 157 E HA 0.507 4.856 4.350 -0.001 0.000 0.201 157 E C -1.273 175.340 176.600 0.023 0.000 0.752 157 E CA -0.933 55.492 56.400 0.042 0.000 0.948 157 E CB 0.526 30.258 29.700 0.053 0.000 1.871 157 E HN 0.087 nan 8.360 nan 0.000 0.383 158 D N -0.652 119.759 120.400 0.019 0.000 6.629 158 D HA -0.201 4.439 4.640 -0.001 0.000 0.321 158 D C 0.165 176.488 176.300 0.039 0.000 2.556 158 D CA 0.471 54.464 54.000 -0.012 0.000 1.570 158 D CB -0.383 40.339 40.800 -0.129 0.000 1.139 158 D HN 0.410 nan 8.370 nan 0.000 1.246 159 I N 1.123 121.722 120.570 0.049 0.000 2.530 159 I HA -0.196 3.973 4.170 -0.001 0.000 0.257 159 I C 1.656 177.895 176.117 0.203 0.000 1.179 159 I CA 1.441 62.806 61.300 0.108 0.000 1.440 159 I CB -0.327 37.738 38.000 0.108 0.000 1.087 159 I HN 0.422 nan 8.210 nan 0.000 0.440 160 Y N 0.523 120.797 120.300 -0.043 0.000 2.574 160 Y HA 0.051 4.601 4.550 -0.001 0.000 0.294 160 Y C 2.467 178.343 175.900 -0.040 0.000 1.142 160 Y CA 0.224 58.301 58.100 -0.039 0.000 1.314 160 Y CB -1.383 37.055 38.460 -0.037 0.000 0.991 160 Y HN 0.247 nan 8.280 nan 0.000 0.555 161 A N -0.115 122.772 122.820 0.111 0.000 2.139 161 A HA 0.054 4.374 4.320 -0.001 0.000 0.221 161 A C 2.297 179.869 177.584 -0.020 0.000 1.159 161 A CA 1.415 53.475 52.037 0.038 0.000 0.662 161 A CB -1.186 17.828 19.000 0.023 0.000 0.796 161 A HN 0.659 nan 8.150 nan 0.000 0.463 162 G N -1.524 107.247 108.800 -0.048 0.000 2.136 162 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.242 162 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.242 162 G C 0.116 174.902 174.900 -0.190 0.000 0.989 162 G CA 0.214 45.249 45.100 -0.108 0.000 0.682 162 G HN 0.622 nan 8.290 nan 0.000 0.522 163 I N 1.962 122.408 120.570 -0.208 0.000 2.260 163 I HA 0.413 4.582 4.170 -0.001 0.000 0.297 163 I C 0.565 176.338 176.117 -0.574 0.000 1.143 163 I CA -0.022 61.049 61.300 -0.382 0.000 1.271 163 I CB 0.011 37.869 38.000 -0.236 0.000 1.461 163 I HN 0.479 nan 8.210 nan 0.000 0.530 164 E N 5.393 125.110 120.200 -0.804 0.000 2.430 164 E HA 0.537 4.886 4.350 -0.001 0.000 0.279 164 E C -1.864 174.218 176.600 -0.863 0.000 1.003 164 E CA -1.039 54.956 56.400 -0.675 0.000 0.801 164 E CB 2.070 31.614 29.700 -0.261 0.000 1.313 164 E HN 0.223 nan 8.360 nan 0.000 0.459 165 W N 1.068 122.382 121.300 0.022 0.000 2.998 165 W HA 0.375 5.034 4.660 -0.001 0.000 0.335 165 W C -0.378 176.155 176.519 0.023 0.000 1.110 165 W CA -0.908 56.449 57.345 0.019 0.000 1.230 165 W CB 2.146 31.616 29.460 0.018 0.000 1.405 165 W HN 0.569 nan 8.180 nan 0.000 0.493 166 K N 2.036 122.563 120.400 0.212 0.000 2.401 166 K HA 0.396 4.716 4.320 -0.001 0.000 0.278 166 K C 0.396 177.080 176.600 0.141 0.000 1.018 166 K CA -0.025 56.343 56.287 0.135 0.000 0.981 166 K CB 0.850 33.407 32.500 0.096 0.000 0.933 166 K HN 0.518 nan 8.250 nan 0.000 0.477 167 A N 4.205 127.096 122.820 0.117 0.000 2.546 167 A HA 0.037 4.357 4.320 -0.001 0.000 0.243 167 A C 0.163 177.806 177.584 0.099 0.000 1.063 167 A CA 0.607 52.711 52.037 0.112 0.000 0.757 167 A CB -0.022 19.049 19.000 0.118 0.000 0.991 167 A HN 1.062 nan 8.150 nan 0.000 0.503 168 D N -0.372 120.071 120.400 0.072 0.000 2.876 168 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 168 D C 0.568 176.894 176.300 0.042 0.000 1.014 168 D CA 1.684 55.713 54.000 0.049 0.000 1.012 168 D CB -1.894 38.962 40.800 0.092 0.000 1.080 168 D HN 1.017 nan 8.370 nan 0.000 0.438 169 S N -0.431 115.304 115.700 0.058 0.000 2.603 169 S HA 0.625 5.094 4.470 -0.001 0.000 0.268 169 S C 1.700 176.313 174.600 0.022 0.000 1.317 169 S CA 0.124 58.356 58.200 0.053 0.000 1.012 169 S CB 2.052 65.307 63.200 0.090 0.000 0.926 169 S HN 0.261 nan 8.310 nan 0.000 0.539 170 A N 1.542 124.368 122.820 0.010 0.000 1.917 170 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 170 A C 1.872 179.419 177.584 -0.060 0.000 1.182 170 A CA 1.887 53.913 52.037 -0.019 0.000 0.633 170 A CB -1.144 17.848 19.000 -0.014 0.000 0.819 170 A HN 0.926 nan 8.150 nan 0.000 0.448 171 D N 0.035 120.399 120.400 -0.060 0.000 2.087 171 D HA -0.129 4.510 4.640 -0.001 0.000 0.192 171 D C 2.335 178.449 176.300 -0.311 0.000 0.993 171 D CA 1.746 55.621 54.000 -0.207 0.000 0.828 171 D CB -0.581 40.160 40.800 -0.099 0.000 0.968 171 D HN 0.420 nan 8.370 nan 0.000 0.448 172 A N 1.568 124.332 122.820 -0.095 0.000 1.917 172 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 172 A C 2.058 179.599 177.584 -0.071 0.000 1.182 172 A CA 1.589 53.611 52.037 -0.024 0.000 0.633 172 A CB -0.375 18.691 19.000 0.109 0.000 0.819 172 A HN 0.101 nan 8.150 nan 0.000 0.448 173 E N -0.195 119.968 120.200 -0.061 0.000 2.051 173 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 173 E C 1.977 178.534 176.600 -0.072 0.000 0.991 173 E CA 1.468 57.836 56.400 -0.053 0.000 0.799 173 E CB -0.411 29.264 29.700 -0.043 0.000 0.748 173 E HN 0.751 nan 8.360 nan 0.000 0.449 174 K N 0.914 121.245 120.400 -0.115 0.000 2.057 174 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 174 K C 2.135 178.659 176.600 -0.126 0.000 1.049 174 K CA 1.169 57.384 56.287 -0.120 0.000 0.931 174 K CB 0.090 32.490 32.500 -0.166 0.000 0.714 174 K HN -0.067 nan 8.250 nan 0.000 0.440 175 V N 1.523 121.292 119.914 -0.241 0.000 2.307 175 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 175 V C 2.250 178.345 176.094 0.002 0.000 1.045 175 V CA 1.711 63.879 62.300 -0.219 0.000 1.024 175 V CB -0.361 31.175 31.823 -0.478 0.000 0.651 175 V HN 0.313 nan 8.190 nan 0.000 0.449 176 I N -0.002 120.561 120.570 -0.012 0.000 2.226 176 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 176 I C 2.591 178.728 176.117 0.033 0.000 1.100 176 I CA 1.814 63.131 61.300 0.029 0.000 1.374 176 I CB -0.477 37.534 38.000 0.019 0.000 1.057 176 I HN 0.296 nan 8.210 nan 0.000 0.413 177 K N 1.201 121.616 120.400 0.025 0.000 2.009 177 K HA -0.270 4.050 4.320 -0.001 0.000 0.210 177 K C 2.314 178.947 176.600 0.055 0.000 1.049 177 K CA 1.964 58.267 56.287 0.026 0.000 0.929 177 K CB -0.333 32.178 32.500 0.019 0.000 0.714 177 K HN 0.176 nan 8.250 nan 0.000 0.440 178 F N 1.874 121.788 119.950 -0.060 0.000 2.069 178 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 178 F C 1.798 177.580 175.800 -0.031 0.000 1.113 178 F CA 1.540 59.510 58.000 -0.049 0.000 1.214 178 F CB -0.340 38.618 39.000 -0.069 0.000 0.978 178 F HN -0.007 nan 8.300 nan 0.000 0.474 179 L N 0.151 121.374 121.223 -0.000 0.000 2.012 179 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 179 L C 2.732 179.519 176.870 -0.139 0.000 1.073 179 L CA 1.744 56.523 54.840 -0.101 0.000 0.748 179 L CB -0.725 41.369 42.059 0.059 0.000 0.891 179 L HN 0.134 nan 8.230 nan 0.000 0.431 180 R N -0.217 120.238 120.500 -0.075 0.000 2.073 180 R HA -0.091 4.248 4.340 -0.001 0.000 0.229 180 R C 2.089 178.335 176.300 -0.091 0.000 1.120 180 R CA 1.154 57.214 56.100 -0.066 0.000 0.967 180 R CB -0.164 30.117 30.300 -0.032 0.000 0.862 180 R HN 0.483 nan 8.270 nan 0.000 0.436 181 E N 0.306 120.444 120.200 -0.103 0.000 2.057 181 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 181 E C 2.002 178.510 176.600 -0.153 0.000 0.969 181 E CA 0.490 56.831 56.400 -0.098 0.000 0.812 181 E CB 0.210 29.874 29.700 -0.059 0.000 0.777 181 E HN 0.169 nan 8.360 nan 0.000 0.455 182 E N 0.186 120.227 120.200 -0.265 0.000 2.112 182 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 182 E C 1.871 178.235 176.600 -0.393 0.000 0.979 182 E CA 0.859 57.047 56.400 -0.354 0.000 0.814 182 E CB 0.105 29.473 29.700 -0.554 0.000 0.762 182 E HN 0.237 nan 8.360 nan 0.000 0.460 183 M N -1.008 118.309 119.600 -0.472 0.000 2.509 183 M HA 0.164 4.644 4.480 -0.001 0.000 0.250 183 M C 0.980 177.182 176.300 -0.162 0.000 1.132 183 M CA 0.657 55.769 55.300 -0.312 0.000 1.080 183 M CB -0.151 32.262 32.600 -0.311 0.000 1.408 183 M HN 0.181 nan 8.290 nan 0.000 0.484 184 G N 1.625 110.339 108.800 -0.143 0.000 2.221 184 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.265 184 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.265 184 G C 0.060 174.925 174.900 -0.059 0.000 1.041 184 G CA 0.031 45.081 45.100 -0.084 0.000 0.807 184 G HN 0.334 nan 8.290 nan 0.000 0.502 185 V N -0.191 119.686 119.914 -0.061 0.000 2.450 185 V HA 0.258 4.377 4.120 -0.001 0.000 0.281 185 V C 1.409 177.488 176.094 -0.026 0.000 1.019 185 V CA 1.030 63.312 62.300 -0.030 0.000 1.062 185 V CB 1.370 33.183 31.823 -0.016 0.000 0.979 185 V HN 0.359 nan 8.190 nan 0.000 0.477 186 K N 2.984 123.371 120.400 -0.021 0.000 2.355 186 K HA 0.232 4.552 4.320 -0.001 0.000 0.198 186 K C 1.505 178.088 176.600 -0.029 0.000 1.039 186 K CA 0.330 56.602 56.287 -0.025 0.000 1.075 186 K CB 0.274 32.760 32.500 -0.023 0.000 0.870 186 K HN 0.493 nan 8.250 nan 0.000 0.540 187 K N 0.152 120.540 120.400 -0.020 0.000 2.444 187 K HA 0.210 4.529 4.320 -0.001 0.000 0.193 187 K C -0.215 176.366 176.600 -0.031 0.000 1.024 187 K CA 0.181 56.454 56.287 -0.024 0.000 1.077 187 K CB 0.368 32.863 32.500 -0.008 0.000 0.833 187 K HN 0.057 nan 8.250 nan 0.000 0.517 188 I N 2.265 122.821 120.570 -0.024 0.000 2.329 188 I HA 0.024 4.193 4.170 -0.001 0.000 0.295 188 I C 1.448 177.518 176.117 -0.077 0.000 1.109 188 I CA -0.332 60.957 61.300 -0.018 0.000 1.297 188 I CB 0.636 38.646 38.000 0.017 0.000 1.433 188 I HN 0.018 nan 8.210 nan 0.000 0.509 189 R N 5.943 126.348 120.500 -0.157 0.000 2.122 189 R HA -0.134 4.206 4.340 -0.001 0.000 0.236 189 R C -0.126 175.867 176.300 -0.512 0.000 1.129 189 R CA 2.074 57.923 56.100 -0.418 0.000 0.925 189 R CB -0.094 29.849 30.300 -0.596 0.000 0.850 189 R HN 0.414 nan 8.270 nan 0.000 0.431 190 F N 0.793 120.764 119.950 0.036 0.000 2.359 190 F HA 0.371 4.898 4.527 -0.001 0.000 0.370 190 F C -1.519 174.303 175.800 0.036 0.000 1.077 190 F CA -2.555 55.470 58.000 0.042 0.000 1.136 190 F CB 1.926 40.962 39.000 0.060 0.000 1.387 190 F HN 0.124 nan 8.300 nan 0.000 0.468 191 P HA -0.095 nan 4.420 nan 0.000 0.230 191 P C -0.131 177.200 177.300 0.051 0.000 1.158 191 P CA 0.851 64.000 63.100 0.081 0.000 0.769 191 P CB 0.530 32.254 31.700 0.039 0.000 0.807 192 E N 0.124 120.356 120.200 0.054 0.000 2.266 192 E HA 0.127 4.477 4.350 -0.001 0.000 0.277 192 E C -0.018 176.543 176.600 -0.065 0.000 1.018 192 E CA -0.686 55.634 56.400 -0.133 0.000 0.840 192 E CB 0.218 29.802 29.700 -0.194 0.000 1.082 192 E HN 0.241 nan 8.360 nan 0.000 0.395 193 H N -0.971 118.130 119.070 0.051 0.000 2.713 193 H HA -0.200 4.355 4.556 -0.001 0.000 0.311 193 H C -0.632 174.730 175.328 0.057 0.000 1.175 193 H CA 0.338 56.409 56.048 0.039 0.000 1.143 193 H CB -1.904 27.863 29.762 0.008 0.000 1.434 193 H HN 0.312 nan 8.280 nan 0.000 0.418 194 C N 0.966 120.343 119.300 0.129 0.000 2.379 194 C HA 0.709 5.168 4.460 -0.001 0.000 0.323 194 C C 1.185 176.251 174.990 0.126 0.000 1.262 194 C CA 0.300 59.399 59.018 0.134 0.000 1.581 194 C CB 0.648 28.470 27.740 0.136 0.000 2.221 194 C HN 0.716 nan 8.230 nan 0.000 0.497 195 G N 5.693 114.569 108.800 0.128 0.000 2.425 195 G HA2 0.632 4.592 3.960 -0.001 0.000 0.302 195 G HA3 0.632 4.592 3.960 -0.001 0.000 0.302 195 G C -0.828 174.167 174.900 0.158 0.000 1.159 195 G CA -0.297 44.886 45.100 0.139 0.000 0.865 195 G HN 0.676 nan 8.290 nan 0.000 0.515 196 I N 0.753 121.454 120.570 0.219 0.000 2.509 196 I HA 0.581 4.750 4.170 -0.001 0.000 0.293 196 I C 0.524 176.772 176.117 0.218 0.000 1.020 196 I CA -0.575 60.876 61.300 0.252 0.000 1.088 196 I CB 1.448 39.657 38.000 0.349 0.000 1.267 196 I HN 0.599 nan 8.210 nan 0.000 0.430 197 G N 6.037 114.928 108.800 0.151 0.000 2.524 197 G HA2 0.722 4.681 3.960 -0.001 0.000 0.310 197 G HA3 0.722 4.681 3.960 -0.001 0.000 0.310 197 G C -1.084 173.873 174.900 0.095 0.000 1.279 197 G CA -0.333 44.805 45.100 0.063 0.000 0.974 197 G HN 0.277 nan 8.290 nan 0.000 0.484 198 I N 0.723 121.320 120.570 0.044 0.000 2.441 198 I HA 0.461 4.630 4.170 -0.001 0.000 0.295 198 I C -0.111 176.043 176.117 0.061 0.000 0.994 198 I CA -1.061 60.291 61.300 0.087 0.000 1.144 198 I CB 1.906 39.968 38.000 0.103 0.000 1.314 198 I HN 0.451 nan 8.210 nan 0.000 0.445 199 K N 7.948 128.397 120.400 0.081 0.000 2.527 199 K HA 0.473 4.792 4.320 -0.001 0.000 0.240 199 K C -2.693 173.960 176.600 0.089 0.000 0.989 199 K CA -1.198 55.131 56.287 0.070 0.000 0.985 199 K CB 1.436 33.973 32.500 0.061 0.000 1.221 199 K HN 0.361 nan 8.250 nan 0.000 0.458 200 P HA 0.303 nan 4.420 nan 0.000 0.287 200 P C -1.127 176.247 177.300 0.124 0.000 1.270 200 P CA -0.657 62.506 63.100 0.105 0.000 0.844 200 P CB 1.470 33.220 31.700 0.083 0.000 1.068 201 C N 2.467 121.876 119.300 0.181 0.000 2.727 201 C HA 0.519 4.978 4.460 -0.001 0.000 0.369 201 C C -0.034 175.159 174.990 0.338 0.000 1.067 201 C CA -0.062 59.115 59.018 0.266 0.000 1.273 201 C CB 0.026 27.962 27.740 0.327 0.000 1.778 201 C HN 0.758 nan 8.230 nan 0.000 0.467 202 S N 3.302 119.094 115.700 0.152 0.000 2.690 202 S HA 0.445 4.914 4.470 -0.001 0.000 0.291 202 S C 0.870 175.092 174.600 -0.630 0.000 1.138 202 S CA -0.168 57.973 58.200 -0.099 0.000 1.013 202 S CB 1.527 64.661 63.200 -0.110 0.000 1.053 202 S HN 0.888 nan 8.310 nan 0.000 0.539 203 E N 0.674 120.143 120.200 -1.218 0.000 2.051 203 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 203 E C 1.747 177.865 176.600 -0.804 0.000 0.991 203 E CA 1.453 56.786 56.400 -1.779 0.000 0.799 203 E CB -0.197 28.685 29.700 -1.363 0.000 0.748 203 E HN 0.861 nan 8.360 nan 0.000 0.449 204 E N -0.678 119.232 120.200 -0.484 0.000 2.051 204 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 204 E C 2.037 178.492 176.600 -0.241 0.000 0.991 204 E CA 1.072 57.290 56.400 -0.304 0.000 0.799 204 E CB -0.319 29.243 29.700 -0.230 0.000 0.748 204 E HN 0.397 nan 8.360 nan 0.000 0.449 205 G N -0.308 108.376 108.800 -0.194 0.000 2.442 205 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 205 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 205 G C 1.579 176.479 174.900 0.000 0.000 1.141 205 G CA 1.435 46.479 45.100 -0.094 0.000 0.763 205 G HN 0.262 nan 8.290 nan 0.000 0.554 206 T N 0.824 115.370 114.554 -0.014 0.000 2.732 206 T HA -0.007 4.343 4.350 -0.001 0.000 0.261 206 T C 2.431 177.079 174.700 -0.087 0.000 1.040 206 T CA 1.100 63.227 62.100 0.044 0.000 1.145 206 T CB -0.079 68.859 68.868 0.117 0.000 0.866 206 T HN 0.103 nan 8.240 nan 0.000 0.427 207 K N 1.754 122.064 120.400 -0.149 0.000 2.032 207 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 207 K C 2.461 179.037 176.600 -0.041 0.000 1.048 207 K CA 1.436 57.657 56.287 -0.109 0.000 0.927 207 K CB -0.484 31.926 32.500 -0.149 0.000 0.712 207 K HN 0.536 nan 8.250 nan 0.000 0.441 208 R N 0.943 121.409 120.500 -0.057 0.000 2.120 208 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 208 R C 2.377 178.788 176.300 0.185 0.000 1.123 208 R CA 1.279 57.382 56.100 0.005 0.000 0.975 208 R CB -0.698 29.474 30.300 -0.214 0.000 0.866 208 R HN 0.084 nan 8.270 nan 0.000 0.446 209 L N 1.197 122.534 121.223 0.191 0.000 2.044 209 L HA -0.044 4.295 4.340 -0.001 0.000 0.205 209 L C 2.239 179.175 176.870 0.111 0.000 1.075 209 L CA 1.246 56.251 54.840 0.275 0.000 0.747 209 L CB -0.151 42.099 42.059 0.318 0.000 0.903 209 L HN 0.022 nan 8.230 nan 0.000 0.435 210 V N 0.174 120.093 119.914 0.009 0.000 2.407 210 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 210 V C 2.751 178.772 176.094 -0.122 0.000 1.055 210 V CA 2.095 64.328 62.300 -0.111 0.000 1.049 210 V CB -0.925 30.787 31.823 -0.185 0.000 0.662 210 V HN 0.520 nan 8.190 nan 0.000 0.455 211 R N 0.457 120.958 120.500 0.002 0.000 2.094 211 R HA -0.222 4.117 4.340 -0.001 0.000 0.239 211 R C 2.344 178.653 176.300 0.015 0.000 1.137 211 R CA 1.958 58.120 56.100 0.105 0.000 0.943 211 R CB -0.555 29.853 30.300 0.180 0.000 0.850 211 R HN 0.479 nan 8.270 nan 0.000 0.433 212 A N 0.582 123.418 122.820 0.027 0.000 1.940 212 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 212 A C 2.365 179.729 177.584 -0.367 0.000 1.176 212 A CA 1.793 53.835 52.037 0.007 0.000 0.631 212 A CB -0.842 18.278 19.000 0.199 0.000 0.814 212 A HN 0.590 nan 8.150 nan 0.000 0.446 213 A N 0.125 122.499 122.820 -0.744 0.000 1.865 213 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 213 A C 2.135 179.368 177.584 -0.585 0.000 1.191 213 A CA 1.719 53.022 52.037 -1.223 0.000 0.623 213 A CB -0.671 17.851 19.000 -0.796 0.000 0.826 213 A HN 0.519 nan 8.150 nan 0.000 0.444 214 I N -0.475 119.814 120.570 -0.467 0.000 2.252 214 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 214 I C 2.475 178.382 176.117 -0.351 0.000 1.102 214 I CA 1.192 62.191 61.300 -0.503 0.000 1.385 214 I CB -0.480 36.940 38.000 -0.967 0.000 1.064 214 I HN 0.343 nan 8.210 nan 0.000 0.414 215 E N 0.462 120.532 120.200 -0.217 0.000 2.058 215 E HA -0.291 4.058 4.350 -0.001 0.000 0.194 215 E C 2.096 178.713 176.600 0.028 0.000 0.997 215 E CA 1.729 58.128 56.400 -0.003 0.000 0.801 215 E CB -0.583 29.178 29.700 0.103 0.000 0.746 215 E HN 0.554 nan 8.360 nan 0.000 0.450 216 Y N 1.376 121.629 120.300 -0.078 0.000 2.128 216 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 216 Y C 2.390 178.296 175.900 0.009 0.000 1.154 216 Y CA 1.842 59.962 58.100 0.033 0.000 1.149 216 Y CB -0.360 38.192 38.460 0.153 0.000 0.976 216 Y HN 0.029 nan 8.280 nan 0.000 0.505 217 A N 0.241 123.118 122.820 0.096 0.000 1.902 217 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 217 A C 2.277 179.832 177.584 -0.050 0.000 1.181 217 A CA 2.006 54.060 52.037 0.028 0.000 0.623 217 A CB -1.073 17.914 19.000 -0.022 0.000 0.818 217 A HN 0.592 nan 8.150 nan 0.000 0.443 218 I N -0.457 120.076 120.570 -0.063 0.000 2.163 218 I HA -0.240 3.930 4.170 -0.001 0.000 0.240 218 I C 3.010 179.097 176.117 -0.050 0.000 1.081 218 I CA 1.021 62.297 61.300 -0.039 0.000 1.353 218 I CB -0.454 37.543 38.000 -0.004 0.000 1.054 218 I HN 0.342 nan 8.210 nan 0.000 0.407 219 A N 0.807 123.584 122.820 -0.071 0.000 1.948 219 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 219 A C 1.800 179.298 177.584 -0.143 0.000 1.177 219 A CA 1.946 53.926 52.037 -0.095 0.000 0.636 219 A CB -0.569 18.367 19.000 -0.106 0.000 0.815 219 A HN 0.510 nan 8.150 nan 0.000 0.449 220 N N -0.607 117.956 118.700 -0.228 0.000 2.214 220 N HA 0.065 4.804 4.740 -0.001 0.000 0.214 220 N C -0.556 174.899 175.510 -0.091 0.000 1.132 220 N CA 0.609 53.535 53.050 -0.207 0.000 0.856 220 N CB 0.386 38.630 38.487 -0.405 0.000 1.020 220 N HN 0.404 nan 8.380 nan 0.000 0.509 221 D N 1.445 121.808 120.400 -0.062 0.000 2.697 221 D HA -0.157 4.483 4.640 -0.001 0.000 0.238 221 D C -0.459 175.838 176.300 -0.005 0.000 1.152 221 D CA 0.648 54.633 54.000 -0.024 0.000 0.666 221 D CB -0.362 40.431 40.800 -0.013 0.000 1.037 221 D HN 0.107 nan 8.370 nan 0.000 0.423 222 R N 0.391 120.892 120.500 0.002 0.000 2.549 222 R HA 0.318 4.658 4.340 -0.001 0.000 0.267 222 R C 1.182 177.492 176.300 0.017 0.000 1.045 222 R CA -0.449 55.673 56.100 0.036 0.000 1.115 222 R CB 0.385 30.740 30.300 0.091 0.000 1.121 222 R HN 0.085 nan 8.270 nan 0.000 0.543 223 D N -0.178 120.233 120.400 0.019 0.000 2.213 223 D HA -0.009 4.631 4.640 -0.001 0.000 0.205 223 D C 0.217 176.503 176.300 -0.023 0.000 0.961 223 D CA 0.998 54.996 54.000 -0.002 0.000 0.853 223 D CB 0.329 41.126 40.800 -0.005 0.000 0.967 223 D HN 0.502 nan 8.370 nan 0.000 0.496 224 S N -1.028 114.659 115.700 -0.022 0.000 2.587 224 S HA 0.537 5.006 4.470 -0.001 0.000 0.269 224 S C -1.088 173.481 174.600 -0.051 0.000 1.154 224 S CA -0.978 57.186 58.200 -0.060 0.000 0.824 224 S CB 2.359 65.496 63.200 -0.105 0.000 1.118 224 S HN -0.163 nan 8.310 nan 0.000 0.462 225 V N 1.656 121.510 119.914 -0.101 0.000 2.444 225 V HA 0.626 4.745 4.120 -0.001 0.000 0.294 225 V C -0.543 175.467 176.094 -0.141 0.000 1.022 225 V CA -0.328 61.905 62.300 -0.112 0.000 0.850 225 V CB 1.718 33.437 31.823 -0.173 0.000 0.992 225 V HN 1.041 nan 8.190 nan 0.000 0.426 226 T N 6.453 120.948 114.554 -0.098 0.000 2.770 226 T HA 0.556 4.905 4.350 -0.001 0.000 0.283 226 T C -0.198 174.414 174.700 -0.146 0.000 0.988 226 T CA -0.332 61.694 62.100 -0.123 0.000 0.957 226 T CB 0.864 69.718 68.868 -0.023 0.000 0.930 226 T HN 0.360 nan 8.240 nan 0.000 0.443 227 L N 3.911 125.046 121.223 -0.147 0.000 2.295 227 L HA 0.386 4.726 4.340 -0.001 0.000 0.288 227 L C -0.118 176.799 176.870 0.077 0.000 1.079 227 L CA -0.724 54.098 54.840 -0.029 0.000 0.830 227 L CB 0.411 42.376 42.059 -0.157 0.000 1.200 227 L HN 0.340 nan 8.230 nan 0.000 0.438 228 V N 3.486 123.385 119.914 -0.024 0.000 2.439 228 V HA 0.456 4.575 4.120 -0.001 0.000 0.282 228 V C -0.285 175.799 176.094 -0.018 0.000 1.039 228 V CA -0.439 61.762 62.300 -0.164 0.000 0.913 228 V CB 1.057 32.582 31.823 -0.496 0.000 0.983 228 V HN 0.931 nan 8.190 nan 0.000 0.460 229 H N 2.272 121.278 119.070 -0.107 0.000 2.967 229 H HA 0.665 5.220 4.556 -0.001 0.000 0.318 229 H C -0.845 174.452 175.328 -0.053 0.000 1.375 229 H CA -1.161 54.833 56.048 -0.090 0.000 1.132 229 H CB 1.508 31.277 29.762 0.011 0.000 1.848 229 H HN 0.275 nan 8.280 nan 0.000 0.524 230 K N 0.928 121.302 120.400 -0.043 0.000 3.174 230 K HA 0.351 4.670 4.320 -0.001 0.000 0.207 230 K C 1.021 177.659 176.600 0.064 0.000 1.190 230 K CA 0.196 56.451 56.287 -0.054 0.000 1.054 230 K CB -0.113 32.356 32.500 -0.052 0.000 1.154 230 K HN 0.852 nan 8.250 nan 0.000 0.495 231 G N 0.827 109.804 108.800 0.296 0.000 2.509 231 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 231 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 231 G C 1.146 176.103 174.900 0.094 0.000 1.124 231 G CA 0.558 45.809 45.100 0.252 0.000 0.776 231 G HN 0.588 nan 8.290 nan 0.000 0.547 232 N N 0.874 119.623 118.700 0.081 0.000 2.309 232 N HA -0.074 4.665 4.740 -0.001 0.000 0.182 232 N C 1.672 177.170 175.510 -0.020 0.000 1.018 232 N CA 0.998 54.063 53.050 0.025 0.000 0.876 232 N CB -0.139 38.363 38.487 0.026 0.000 0.972 232 N HN 0.284 nan 8.380 nan 0.000 0.434 233 I N 0.360 120.917 120.570 -0.022 0.000 2.681 233 I HA 0.156 4.326 4.170 -0.001 0.000 0.247 233 I C 0.898 176.972 176.117 -0.072 0.000 1.091 233 I CA 0.513 61.788 61.300 -0.042 0.000 1.442 233 I CB -0.604 37.382 38.000 -0.023 0.000 1.219 233 I HN 0.027 nan 8.210 nan 0.000 0.451 234 M N 1.639 121.207 119.600 -0.053 0.000 3.117 234 M HA 0.172 4.651 4.480 -0.001 0.000 0.292 234 M C 1.121 177.362 176.300 -0.098 0.000 1.357 234 M CA -0.060 55.200 55.300 -0.067 0.000 1.463 234 M CB 0.531 33.118 32.600 -0.021 0.000 1.105 234 M HN 0.027 nan 8.290 nan 0.000 0.553 235 K N 0.783 121.040 120.400 -0.239 0.000 2.002 235 K HA -0.085 4.234 4.320 -0.001 0.000 0.209 235 K C 0.834 177.311 176.600 -0.205 0.000 1.048 235 K CA 1.416 57.513 56.287 -0.316 0.000 0.930 235 K CB -0.031 32.109 32.500 -0.600 0.000 0.714 235 K HN 0.414 nan 8.250 nan 0.000 0.438 236 F N 0.988 120.919 119.950 -0.031 0.000 2.771 236 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 236 F C 2.044 177.828 175.800 -0.027 0.000 1.177 236 F CA 0.734 58.708 58.000 -0.043 0.000 1.450 236 F CB -0.979 38.021 39.000 -0.001 0.000 1.114 236 F HN 0.188 nan 8.300 nan 0.000 0.587 237 T N -4.532 110.096 114.554 0.124 0.000 3.400 237 T HA 0.083 4.432 4.350 -0.001 0.000 0.228 237 T C 1.629 176.386 174.700 0.097 0.000 0.992 237 T CA -0.062 62.113 62.100 0.126 0.000 1.222 237 T CB 0.071 69.007 68.868 0.113 0.000 1.236 237 T HN -0.058 nan 8.240 nan 0.000 0.357 238 E N 1.677 121.911 120.200 0.056 0.000 2.047 238 E HA -0.000 4.349 4.350 -0.001 0.000 0.191 238 E C 2.420 179.070 176.600 0.083 0.000 0.987 238 E CA 1.455 57.898 56.400 0.072 0.000 0.799 238 E CB -0.770 28.961 29.700 0.050 0.000 0.752 238 E HN 0.645 nan 8.360 nan 0.000 0.449 239 G N 1.400 110.204 108.800 0.007 0.000 2.418 239 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.217 239 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.217 239 G C 1.764 176.555 174.900 -0.182 0.000 1.158 239 G CA 1.161 46.213 45.100 -0.079 0.000 0.771 239 G HN 0.362 nan 8.290 nan 0.000 0.545 240 A N 0.348 123.022 122.820 -0.244 0.000 1.933 240 A HA 0.042 4.361 4.320 -0.001 0.000 0.218 240 A C 2.133 179.326 177.584 -0.651 0.000 1.175 240 A CA 1.540 53.160 52.037 -0.694 0.000 0.628 240 A CB -0.530 17.932 19.000 -0.897 0.000 0.814 240 A HN 0.413 nan 8.150 nan 0.000 0.444 241 F N 1.136 120.935 119.950 -0.252 0.000 2.069 241 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 241 F C 2.354 178.119 175.800 -0.059 0.000 1.113 241 F CA 2.383 60.402 58.000 0.032 0.000 1.214 241 F CB -0.055 38.974 39.000 0.049 0.000 0.978 241 F HN 0.225 nan 8.300 nan 0.000 0.474 242 K N 0.324 120.685 120.400 -0.065 0.000 2.147 242 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 242 K C 1.497 178.000 176.600 -0.163 0.000 1.049 242 K CA 2.022 58.159 56.287 -0.250 0.000 0.936 242 K CB -0.673 31.464 32.500 -0.605 0.000 0.722 242 K HN 0.272 nan 8.250 nan 0.000 0.446 243 D N 0.363 120.658 120.400 -0.174 0.000 2.084 243 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 243 D C 1.893 178.183 176.300 -0.016 0.000 0.985 243 D CA 0.925 54.862 54.000 -0.105 0.000 0.826 243 D CB -0.428 40.217 40.800 -0.259 0.000 0.978 243 D HN 0.327 nan 8.370 nan 0.000 0.456 244 W N 1.522 122.778 121.300 -0.072 0.000 2.342 244 W HA -0.010 4.650 4.660 -0.001 0.000 0.297 244 W C 2.437 178.864 176.519 -0.154 0.000 1.213 244 W CA 1.111 58.395 57.345 -0.100 0.000 1.251 244 W CB -1.331 28.050 29.460 -0.131 0.000 1.136 244 W HN 0.035 nan 8.180 nan 0.000 0.526 245 G N -0.736 108.020 108.800 -0.073 0.000 2.421 245 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.216 245 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.216 245 G C 1.327 176.176 174.900 -0.085 0.000 1.171 245 G CA 0.997 45.966 45.100 -0.219 0.000 0.775 245 G HN 0.161 nan 8.290 nan 0.000 0.543 246 Y N 0.614 120.888 120.300 -0.044 0.000 2.242 246 Y HA -0.093 4.456 4.550 -0.001 0.000 0.291 246 Y C 3.018 178.938 175.900 0.032 0.000 1.137 246 Y CA 1.360 59.458 58.100 -0.003 0.000 1.181 246 Y CB -0.533 37.927 38.460 0.000 0.000 0.989 246 Y HN 0.322 nan 8.280 nan 0.000 0.527 247 Q N -0.037 119.891 119.800 0.212 0.000 2.061 247 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 247 Q C 2.278 178.360 176.000 0.137 0.000 0.984 247 Q CA 1.830 57.729 55.803 0.160 0.000 0.846 247 Q CB -0.421 28.422 28.738 0.176 0.000 0.902 247 Q HN 0.534 nan 8.270 nan 0.000 0.421 248 L N 0.366 121.667 121.223 0.130 0.000 2.046 248 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 248 L C 2.295 179.297 176.870 0.221 0.000 1.077 248 L CA 1.922 56.842 54.840 0.133 0.000 0.747 248 L CB -0.550 41.576 42.059 0.111 0.000 0.896 248 L HN 0.290 nan 8.230 nan 0.000 0.432 249 A N -0.149 122.801 122.820 0.217 0.000 1.908 249 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 249 A C 2.329 180.060 177.584 0.244 0.000 1.181 249 A CA 1.973 54.172 52.037 0.269 0.000 0.627 249 A CB -0.557 18.534 19.000 0.150 0.000 0.818 249 A HN 0.535 nan 8.150 nan 0.000 0.445 250 R N -0.336 120.268 120.500 0.174 0.000 2.075 250 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 250 R C 2.231 178.583 176.300 0.086 0.000 1.140 250 R CA 1.609 57.781 56.100 0.121 0.000 0.928 250 R CB -0.565 29.791 30.300 0.094 0.000 0.834 250 R HN 0.670 nan 8.270 nan 0.000 0.429 251 E N 0.752 120.993 120.200 0.068 0.000 2.049 251 E HA -0.223 4.126 4.350 -0.001 0.000 0.198 251 E C 2.045 178.622 176.600 -0.038 0.000 1.007 251 E CA 1.489 57.900 56.400 0.019 0.000 0.809 251 E CB -0.035 29.676 29.700 0.018 0.000 0.749 251 E HN 0.431 nan 8.360 nan 0.000 0.450 252 E N -0.624 119.531 120.200 -0.075 0.000 2.190 252 E HA -0.018 4.331 4.350 -0.001 0.000 0.191 252 E C 1.148 177.436 176.600 -0.521 0.000 0.978 252 E CA 0.435 56.640 56.400 -0.325 0.000 0.839 252 E CB 0.209 29.622 29.700 -0.479 0.000 0.787 252 E HN 0.195 nan 8.360 nan 0.000 0.473 253 F N -0.220 119.734 119.950 0.007 0.000 2.639 253 F HA 0.301 4.827 4.527 -0.001 0.000 0.302 253 F C 1.126 176.934 175.800 0.015 0.000 1.097 253 F CA 0.097 58.102 58.000 0.008 0.000 1.294 253 F CB 1.116 40.118 39.000 0.004 0.000 1.027 253 F HN -0.060 nan 8.300 nan 0.000 0.550 254 G N 1.342 110.207 108.800 0.108 0.000 2.323 254 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.292 254 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.292 254 G C 0.660 175.622 174.900 0.105 0.000 1.040 254 G CA -0.037 45.112 45.100 0.082 0.000 0.942 254 G HN 0.725 nan 8.290 nan 0.000 0.506 255 G N -0.634 108.244 108.800 0.130 0.000 2.406 255 G HA2 0.514 4.474 3.960 -0.001 0.000 0.251 255 G HA3 0.514 4.474 3.960 -0.001 0.000 0.251 255 G C -0.041 174.913 174.900 0.091 0.000 1.271 255 G CA -0.264 44.908 45.100 0.121 0.000 0.859 255 G HN 0.528 nan 8.290 nan 0.000 0.540 256 E N 1.046 121.295 120.200 0.081 0.000 2.195 256 E HA 0.319 4.668 4.350 -0.001 0.000 0.271 256 E C -0.058 176.582 176.600 0.067 0.000 0.923 256 E CA -0.620 55.817 56.400 0.062 0.000 0.790 256 E CB 2.193 31.925 29.700 0.052 0.000 1.155 256 E HN 0.350 nan 8.360 nan 0.000 0.402 257 L N 3.286 124.536 121.223 0.045 0.000 2.456 257 L HA 0.157 4.496 4.340 -0.001 0.000 0.272 257 L C -0.049 176.849 176.870 0.048 0.000 1.189 257 L CA 0.219 55.081 54.840 0.037 0.000 0.846 257 L CB 0.151 42.211 42.059 0.001 0.000 1.111 257 L HN 0.407 nan 8.230 nan 0.000 0.475 258 I N 2.900 123.513 120.570 0.070 0.000 2.312 258 I HA 0.092 4.262 4.170 -0.001 0.000 0.290 258 I C 0.457 176.577 176.117 0.006 0.000 1.008 258 I CA -0.144 61.196 61.300 0.067 0.000 1.226 258 I CB 1.028 39.115 38.000 0.146 0.000 1.371 258 I HN 0.733 nan 8.210 nan 0.000 0.468 259 D N 5.148 125.543 120.400 -0.008 0.000 2.911 259 D HA -0.231 4.408 4.640 -0.001 0.000 0.227 259 D C 1.203 177.474 176.300 -0.048 0.000 1.164 259 D CA 1.440 55.419 54.000 -0.035 0.000 0.782 259 D CB -0.648 40.115 40.800 -0.062 0.000 1.094 259 D HN 1.089 nan 8.370 nan 0.000 0.425 260 G N -2.137 106.642 108.800 -0.035 0.000 2.257 260 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.267 260 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.267 260 G C 0.846 175.705 174.900 -0.067 0.000 0.984 260 G CA 0.641 45.716 45.100 -0.043 0.000 0.626 260 G HN 1.194 nan 8.290 nan 0.000 0.540 261 G N 0.626 109.371 108.800 -0.091 0.000 2.699 261 G HA2 0.477 4.436 3.960 -0.001 0.000 0.246 261 G HA3 0.477 4.436 3.960 -0.001 0.000 0.246 261 G C -0.119 174.713 174.900 -0.113 0.000 1.219 261 G CA 0.102 45.118 45.100 -0.140 0.000 0.866 261 G HN 0.232 nan 8.290 nan 0.000 0.572 262 P HA -0.080 nan 4.420 nan 0.000 0.219 262 P C 0.057 177.246 177.300 -0.185 0.000 1.146 262 P CA 0.683 63.637 63.100 -0.243 0.000 0.808 262 P CB 0.092 31.683 31.700 -0.182 0.000 0.779 263 W N 1.038 122.268 121.300 -0.116 0.000 2.223 263 W HA 0.208 4.867 4.660 -0.001 0.000 0.334 263 W C 0.926 177.465 176.519 0.034 0.000 1.334 263 W CA -0.111 57.271 57.345 0.061 0.000 1.246 263 W CB -0.723 28.791 29.460 0.088 0.000 1.184 263 W HN -0.121 nan 8.180 nan 0.000 0.563 264 L N 3.067 124.486 121.223 0.326 0.000 2.298 264 L HA 0.635 4.974 4.340 -0.001 0.000 0.268 264 L C -0.043 176.925 176.870 0.163 0.000 1.010 264 L CA -1.459 53.503 54.840 0.202 0.000 0.812 264 L CB 1.626 43.809 42.059 0.207 0.000 1.331 264 L HN 0.281 nan 8.230 nan 0.000 0.450 265 K N -0.040 120.431 120.400 0.118 0.000 2.541 265 K HA 0.672 4.991 4.320 -0.001 0.000 0.250 265 K C -1.704 174.940 176.600 0.074 0.000 0.950 265 K CA -0.723 55.615 56.287 0.086 0.000 0.805 265 K CB 2.155 34.705 32.500 0.083 0.000 1.166 265 K HN 0.221 nan 8.250 nan 0.000 0.430 266 V N 2.020 121.966 119.914 0.054 0.000 2.384 266 V HA 0.504 4.623 4.120 -0.001 0.000 0.287 266 V C -0.020 176.103 176.094 0.048 0.000 1.020 266 V CA -0.718 61.619 62.300 0.061 0.000 0.850 266 V CB 1.023 32.865 31.823 0.032 0.000 0.987 266 V HN 0.886 nan 8.190 nan 0.000 0.436 267 K N 2.974 123.410 120.400 0.059 0.000 2.297 267 K HA 0.339 4.659 4.320 -0.001 0.000 0.286 267 K C 0.157 176.786 176.600 0.048 0.000 1.053 267 K CA -0.524 55.791 56.287 0.046 0.000 0.940 267 K CB 0.330 32.856 32.500 0.044 0.000 1.019 267 K HN 0.723 nan 8.250 nan 0.000 0.475 268 N N 4.830 123.549 118.700 0.032 0.000 2.416 268 N HA 0.055 4.794 4.740 -0.001 0.000 0.265 268 N C -1.485 174.044 175.510 0.033 0.000 1.195 268 N CA -2.260 50.808 53.050 0.030 0.000 0.943 268 N CB 1.459 39.954 38.487 0.013 0.000 1.115 268 N HN 0.410 nan 8.380 nan 0.000 0.481 269 P HA -0.065 nan 4.420 nan 0.000 0.231 269 P C -0.073 177.242 177.300 0.024 0.000 1.158 269 P CA 0.919 64.040 63.100 0.035 0.000 0.763 269 P CB 0.516 32.241 31.700 0.043 0.000 0.805 270 N N -0.946 117.767 118.700 0.021 0.000 2.407 270 N HA 0.006 4.746 4.740 -0.001 0.000 0.182 270 N C 1.460 176.977 175.510 0.012 0.000 1.079 270 N CA 1.237 54.296 53.050 0.014 0.000 0.882 270 N CB 0.025 38.519 38.487 0.011 0.000 1.106 270 N HN 0.279 nan 8.380 nan 0.000 0.461 271 T N -4.237 110.324 114.554 0.012 0.000 2.958 271 T HA 0.359 4.709 4.350 -0.001 0.000 0.256 271 T C 1.389 176.096 174.700 0.012 0.000 0.983 271 T CA 0.699 62.805 62.100 0.010 0.000 0.924 271 T CB 0.922 69.794 68.868 0.007 0.000 1.136 271 T HN 0.186 nan 8.240 nan 0.000 0.506 272 G N 1.938 110.747 108.800 0.015 0.000 2.199 272 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.254 272 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.254 272 G C 0.034 174.944 174.900 0.018 0.000 0.982 272 G CA 0.330 45.441 45.100 0.017 0.000 0.632 272 G HN 0.858 nan 8.290 nan 0.000 0.529 273 K N 1.264 121.673 120.400 0.015 0.000 2.436 273 K HA 0.255 4.574 4.320 -0.001 0.000 0.275 273 K C -0.095 176.515 176.600 0.017 0.000 0.999 273 K CA 0.083 56.378 56.287 0.014 0.000 0.980 273 K CB 0.210 32.715 32.500 0.009 0.000 0.919 273 K HN 0.219 nan 8.250 nan 0.000 0.484 274 E N 5.070 125.281 120.200 0.019 0.000 2.014 274 E HA 0.120 4.469 4.350 -0.001 0.000 0.275 274 E C -0.346 176.263 176.600 0.015 0.000 0.997 274 E CA -0.289 56.126 56.400 0.024 0.000 0.804 274 E CB 0.543 30.263 29.700 0.033 0.000 1.090 274 E HN 0.477 nan 8.360 nan 0.000 0.401 275 I N 3.001 123.574 120.570 0.005 0.000 2.452 275 I HA 0.023 4.192 4.170 -0.001 0.000 0.287 275 I C 0.315 176.421 176.117 -0.017 0.000 1.079 275 I CA -0.473 60.816 61.300 -0.017 0.000 1.387 275 I CB 0.682 38.657 38.000 -0.040 0.000 1.404 275 I HN 0.061 nan 8.210 nan 0.000 0.522 276 V N 7.599 127.492 119.914 -0.034 0.000 2.530 276 V HA 0.207 4.327 4.120 -0.001 0.000 0.282 276 V C 0.384 176.413 176.094 -0.108 0.000 1.048 276 V CA -0.335 61.937 62.300 -0.047 0.000 0.997 276 V CB 1.181 32.956 31.823 -0.081 0.000 0.987 276 V HN 0.395 nan 8.190 nan 0.000 0.477 277 I N 6.350 126.884 120.570 -0.059 0.000 2.328 277 I HA 0.477 4.646 4.170 -0.001 0.000 0.287 277 I C 0.190 176.243 176.117 -0.107 0.000 1.012 277 I CA -0.318 60.932 61.300 -0.084 0.000 1.195 277 I CB 0.990 39.002 38.000 0.021 0.000 1.350 277 I HN 0.795 nan 8.210 nan 0.000 0.464 278 K N 5.454 125.637 120.400 -0.362 0.000 2.263 278 K HA 0.803 5.123 4.320 -0.001 0.000 0.249 278 K C -1.362 175.092 176.600 -0.242 0.000 1.076 278 K CA -0.926 55.001 56.287 -0.600 0.000 0.884 278 K CB 2.476 34.030 32.500 -1.577 0.000 1.394 278 K HN 0.426 nan 8.250 nan 0.000 0.476 279 D N -0.604 119.808 120.400 0.020 0.000 2.753 279 D HA 0.420 5.059 4.640 -0.001 0.000 0.224 279 D C -0.932 175.525 176.300 0.262 0.000 1.213 279 D CA -0.657 53.443 54.000 0.166 0.000 0.833 279 D CB 2.117 43.105 40.800 0.315 0.000 1.607 279 D HN 0.500 nan 8.370 nan 0.000 0.463 280 V N -1.920 118.074 119.914 0.133 0.000 2.971 280 V HA 0.531 4.651 4.120 -0.001 0.000 0.309 280 V C -0.314 175.672 176.094 -0.180 0.000 1.130 280 V CA -1.093 61.253 62.300 0.078 0.000 0.964 280 V CB 1.825 33.741 31.823 0.156 0.000 1.029 280 V HN 0.567 nan 8.190 nan 0.000 0.427 281 I N 2.958 123.422 120.570 -0.177 0.000 2.588 281 I HA 0.288 4.457 4.170 -0.001 0.000 0.283 281 I C 1.907 177.940 176.117 -0.140 0.000 1.119 281 I CA 0.727 61.843 61.300 -0.306 0.000 1.419 281 I CB 0.923 38.832 38.000 -0.153 0.000 1.394 281 I HN 1.017 nan 8.210 nan 0.000 0.562 282 A N 6.328 129.048 122.820 -0.167 0.000 1.896 282 A HA -0.267 4.052 4.320 -0.001 0.000 0.220 282 A C 1.833 179.447 177.584 0.049 0.000 1.206 282 A CA 2.332 54.344 52.037 -0.042 0.000 0.647 282 A CB -0.691 18.266 19.000 -0.072 0.000 0.828 282 A HN 0.858 nan 8.150 nan 0.000 0.455 283 D N -0.058 120.352 120.400 0.016 0.000 2.219 283 D HA 0.034 4.673 4.640 -0.001 0.000 0.205 283 D C 1.739 178.058 176.300 0.032 0.000 0.970 283 D CA 1.444 55.462 54.000 0.031 0.000 0.851 283 D CB -0.593 40.218 40.800 0.019 0.000 0.943 283 D HN 0.456 nan 8.370 nan 0.000 0.488 284 A N -0.110 122.733 122.820 0.038 0.000 1.975 284 A HA 0.056 4.375 4.320 -0.001 0.000 0.215 284 A C 1.943 179.561 177.584 0.057 0.000 1.170 284 A CA 0.445 52.511 52.037 0.047 0.000 0.656 284 A CB -0.950 18.086 19.000 0.061 0.000 0.821 284 A HN 0.200 nan 8.150 nan 0.000 0.449 285 F N 0.917 120.805 119.950 -0.104 0.000 2.134 285 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 285 F C 1.795 177.498 175.800 -0.160 0.000 1.097 285 F CA 1.417 59.302 58.000 -0.191 0.000 1.264 285 F CB -0.342 38.529 39.000 -0.214 0.000 1.001 285 F HN 0.133 nan 8.300 nan 0.000 0.479 286 L N -0.191 120.972 121.223 -0.101 0.000 2.187 286 L HA -0.262 4.077 4.340 -0.001 0.000 0.213 286 L C 2.368 179.133 176.870 -0.176 0.000 1.100 286 L CA 1.446 56.193 54.840 -0.156 0.000 0.765 286 L CB -0.668 41.376 42.059 -0.024 0.000 0.904 286 L HN 0.290 nan 8.230 nan 0.000 0.437 287 Q N -1.148 118.577 119.800 -0.124 0.000 2.123 287 Q HA -0.138 4.201 4.340 -0.001 0.000 0.196 287 Q C 2.242 178.172 176.000 -0.117 0.000 0.958 287 Q CA 0.634 56.384 55.803 -0.087 0.000 0.841 287 Q CB -0.046 28.673 28.738 -0.031 0.000 0.915 287 Q HN 0.429 nan 8.270 nan 0.000 0.455 288 Q N 1.007 120.709 119.800 -0.164 0.000 2.096 288 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 288 Q C 2.246 178.122 176.000 -0.207 0.000 0.982 288 Q CA 1.281 57.007 55.803 -0.129 0.000 0.850 288 Q CB -0.411 28.253 28.738 -0.124 0.000 0.901 288 Q HN 0.609 nan 8.270 nan 0.000 0.422 289 I N -3.007 117.265 120.570 -0.496 0.000 2.567 289 I HA -0.181 3.988 4.170 -0.001 0.000 0.257 289 I C 1.962 177.983 176.117 -0.159 0.000 1.184 289 I CA 1.059 62.127 61.300 -0.388 0.000 1.451 289 I CB -0.376 37.293 38.000 -0.551 0.000 1.089 289 I HN 0.029 nan 8.210 nan 0.000 0.441 290 L N 0.249 121.393 121.223 -0.132 0.000 2.253 290 L HA 0.083 4.422 4.340 -0.001 0.000 0.205 290 L C 2.430 179.286 176.870 -0.024 0.000 1.078 290 L CA 0.692 55.491 54.840 -0.068 0.000 0.805 290 L CB 0.020 42.039 42.059 -0.066 0.000 0.963 290 L HN 0.242 nan 8.230 nan 0.000 0.459 291 L N -1.118 120.098 121.223 -0.012 0.000 2.202 291 L HA 0.041 4.380 4.340 -0.001 0.000 0.205 291 L C 0.865 177.762 176.870 0.044 0.000 1.083 291 L CA 0.594 55.446 54.840 0.020 0.000 0.790 291 L CB 0.052 42.125 42.059 0.024 0.000 0.942 291 L HN 0.082 nan 8.230 nan 0.000 0.452 292 R N -0.185 120.362 120.500 0.078 0.000 2.701 292 R HA 0.175 4.514 4.340 -0.001 0.000 0.281 292 R C -1.903 174.498 176.300 0.168 0.000 1.367 292 R CA -1.034 55.130 56.100 0.107 0.000 1.510 292 R CB 0.722 31.101 30.300 0.133 0.000 1.306 292 R HN -0.013 nan 8.270 nan 0.000 0.682 293 P HA -0.207 nan 4.420 nan 0.000 0.218 293 P C 1.125 178.510 177.300 0.143 0.000 1.148 293 P CA 1.327 64.513 63.100 0.143 0.000 0.822 293 P CB 0.381 32.115 31.700 0.057 0.000 0.784 294 A N 0.249 123.103 122.820 0.056 0.000 2.172 294 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 294 A C 2.047 179.594 177.584 -0.061 0.000 1.154 294 A CA 1.111 53.154 52.037 0.010 0.000 0.701 294 A CB -0.791 18.204 19.000 -0.009 0.000 0.789 294 A HN 0.084 nan 8.150 nan 0.000 0.465 295 E N -1.144 118.955 120.200 -0.168 0.000 2.427 295 E HA 0.014 4.364 4.350 -0.001 0.000 0.196 295 E C -0.635 175.508 176.600 -0.761 0.000 1.028 295 E CA 0.404 56.524 56.400 -0.467 0.000 0.864 295 E CB -0.059 29.260 29.700 -0.635 0.000 0.813 295 E HN 0.740 nan 8.360 nan 0.000 0.514 296 Y N -0.675 119.669 120.300 0.074 0.000 2.528 296 Y HA 0.319 4.868 4.550 -0.001 0.000 0.335 296 Y C 0.964 176.920 175.900 0.092 0.000 1.093 296 Y CA -0.830 57.337 58.100 0.111 0.000 1.134 296 Y CB 1.431 40.031 38.460 0.233 0.000 1.253 296 Y HN -0.257 nan 8.280 nan 0.000 0.478 297 D N -0.696 119.841 120.400 0.228 0.000 2.816 297 D HA 0.149 4.789 4.640 -0.001 0.000 0.139 297 D C -0.989 175.421 176.300 0.184 0.000 1.328 297 D CA 0.199 54.298 54.000 0.166 0.000 1.565 297 D CB 0.479 41.337 40.800 0.096 0.000 1.687 297 D HN 0.182 nan 8.370 nan 0.000 0.184 298 V N 2.989 122.991 119.914 0.148 0.000 2.555 298 V HA 0.278 4.397 4.120 -0.001 0.000 0.286 298 V C 0.106 176.263 176.094 0.106 0.000 1.044 298 V CA -0.118 62.273 62.300 0.152 0.000 1.026 298 V CB 1.069 32.963 31.823 0.118 0.000 0.981 298 V HN 0.203 nan 8.190 nan 0.000 0.480 299 I N 4.028 124.674 120.570 0.127 0.000 2.433 299 I HA 0.686 4.856 4.170 -0.001 0.000 0.292 299 I C 0.185 176.349 176.117 0.079 0.000 1.001 299 I CA -0.633 60.691 61.300 0.039 0.000 1.119 299 I CB 1.548 39.557 38.000 0.015 0.000 1.289 299 I HN 0.661 nan 8.210 nan 0.000 0.438 300 A N 6.125 128.962 122.820 0.027 0.000 2.319 300 A HA 0.826 5.145 4.320 -0.001 0.000 0.310 300 A C -0.303 177.376 177.584 0.159 0.000 1.152 300 A CA -0.377 51.738 52.037 0.130 0.000 0.783 300 A CB 1.093 20.135 19.000 0.071 0.000 1.184 300 A HN 0.951 nan 8.150 nan 0.000 0.474 301 C N 0.550 119.908 119.300 0.095 0.000 3.336 301 C HA 0.808 5.267 4.460 -0.001 0.000 0.339 301 C C -0.063 174.680 174.990 -0.412 0.000 1.468 301 C CA -1.023 57.861 59.018 -0.222 0.000 1.287 301 C CB 0.351 27.953 27.740 -0.232 0.000 1.682 301 C HN 0.844 nan 8.230 nan 0.000 0.451 302 M N 1.844 121.021 119.600 -0.704 0.000 2.197 302 M HA 0.233 4.712 4.480 -0.001 0.000 0.305 302 M C 1.581 177.659 176.300 -0.369 0.000 1.162 302 M CA -0.270 54.708 55.300 -0.538 0.000 1.099 302 M CB 0.245 32.496 32.600 -0.581 0.000 1.430 302 M HN 0.871 nan 8.290 nan 0.000 0.481 303 N N 0.935 119.433 118.700 -0.336 0.000 2.053 303 N HA -0.220 4.519 4.740 -0.001 0.000 0.200 303 N C 1.473 176.571 175.510 -0.687 0.000 1.041 303 N CA 2.066 54.854 53.050 -0.437 0.000 0.882 303 N CB -0.468 37.750 38.487 -0.449 0.000 1.080 303 N HN 0.629 nan 8.380 nan 0.000 0.481 304 L N 1.299 121.957 121.223 -0.941 0.000 1.990 304 L HA -0.231 4.109 4.340 -0.001 0.000 0.213 304 L C 1.938 178.395 176.870 -0.688 0.000 1.072 304 L CA 1.711 55.960 54.840 -0.985 0.000 0.755 304 L CB -0.589 41.020 42.059 -0.750 0.000 0.889 304 L HN 0.210 nan 8.230 nan 0.000 0.432 305 N N 0.326 118.723 118.700 -0.505 0.000 2.104 305 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 305 N C 1.717 177.118 175.510 -0.181 0.000 1.024 305 N CA 1.532 54.389 53.050 -0.322 0.000 0.853 305 N CB -0.888 37.438 38.487 -0.268 0.000 1.008 305 N HN 0.575 nan 8.380 nan 0.000 0.424 306 G N 0.277 108.955 108.800 -0.203 0.000 2.422 306 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 306 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 306 G C 1.373 176.257 174.900 -0.026 0.000 1.146 306 G CA 1.052 46.091 45.100 -0.101 0.000 0.769 306 G HN 0.330 nan 8.290 nan 0.000 0.547 307 D N -0.715 119.663 120.400 -0.037 0.000 2.097 307 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 307 D C 2.137 178.599 176.300 0.270 0.000 0.984 307 D CA 0.708 54.782 54.000 0.123 0.000 0.826 307 D CB -0.197 40.731 40.800 0.213 0.000 0.973 307 D HN 0.264 nan 8.370 nan 0.000 0.460 308 Y N 0.750 121.063 120.300 0.021 0.000 2.145 308 Y HA -0.055 4.494 4.550 -0.001 0.000 0.286 308 Y C 2.516 178.435 175.900 0.032 0.000 1.145 308 Y CA 0.468 58.587 58.100 0.031 0.000 1.148 308 Y CB -0.961 37.514 38.460 0.024 0.000 0.981 308 Y HN 0.085 nan 8.280 nan 0.000 0.507 309 I N -0.970 119.730 120.570 0.216 0.000 2.226 309 I HA -0.316 3.853 4.170 -0.001 0.000 0.245 309 I C 2.379 178.568 176.117 0.120 0.000 1.100 309 I CA 1.428 62.828 61.300 0.166 0.000 1.374 309 I CB -0.528 37.601 38.000 0.216 0.000 1.057 309 I HN 0.056 nan 8.210 nan 0.000 0.413 310 S N 0.514 116.277 115.700 0.106 0.000 2.356 310 S HA -0.198 4.271 4.470 -0.001 0.000 0.223 310 S C 1.618 176.262 174.600 0.073 0.000 1.032 310 S CA 1.604 59.851 58.200 0.079 0.000 1.005 310 S CB -0.316 62.920 63.200 0.059 0.000 0.867 310 S HN 0.437 nan 8.310 nan 0.000 0.449 311 D N 1.575 122.022 120.400 0.077 0.000 2.144 311 D HA 0.027 4.667 4.640 -0.001 0.000 0.200 311 D C 2.077 178.399 176.300 0.037 0.000 0.978 311 D CA 1.139 55.172 54.000 0.054 0.000 0.833 311 D CB -0.468 40.358 40.800 0.044 0.000 0.961 311 D HN 0.383 nan 8.370 nan 0.000 0.470 312 A N 0.468 123.309 122.820 0.035 0.000 1.930 312 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 312 A C 2.346 179.937 177.584 0.012 0.000 1.175 312 A CA 0.794 52.838 52.037 0.011 0.000 0.627 312 A CB -0.664 18.339 19.000 0.005 0.000 0.815 312 A HN 0.187 nan 8.150 nan 0.000 0.443 313 L N -0.859 120.382 121.223 0.029 0.000 2.027 313 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 313 L C 3.126 180.030 176.870 0.057 0.000 1.074 313 L CA 0.961 55.822 54.840 0.035 0.000 0.745 313 L CB -0.569 41.523 42.059 0.055 0.000 0.898 313 L HN 0.425 nan 8.230 nan 0.000 0.433 314 A N 0.193 123.055 122.820 0.069 0.000 1.917 314 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 314 A C 2.507 180.138 177.584 0.078 0.000 1.182 314 A CA 2.019 54.108 52.037 0.086 0.000 0.633 314 A CB -0.764 18.284 19.000 0.080 0.000 0.819 314 A HN 0.435 nan 8.150 nan 0.000 0.448 315 A N -0.928 121.922 122.820 0.050 0.000 1.902 315 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 315 A C 2.122 179.723 177.584 0.029 0.000 1.181 315 A CA 1.664 53.722 52.037 0.034 0.000 0.623 315 A CB -0.561 18.446 19.000 0.013 0.000 0.818 315 A HN 0.668 nan 8.150 nan 0.000 0.443 316 Q N -0.423 119.390 119.800 0.021 0.000 2.084 316 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 316 Q C 1.949 177.961 176.000 0.020 0.000 0.978 316 Q CA 2.033 57.836 55.803 0.001 0.000 0.844 316 Q CB -0.395 28.334 28.738 -0.014 0.000 0.898 316 Q HN 0.746 nan 8.270 nan 0.000 0.426 317 V N -3.391 116.576 119.914 0.088 0.000 3.623 317 V HA 0.360 4.479 4.120 -0.001 0.000 0.271 317 V C 1.045 177.295 176.094 0.261 0.000 1.248 317 V CA 0.601 63.029 62.300 0.213 0.000 1.156 317 V CB -0.456 31.536 31.823 0.281 0.000 0.870 317 V HN 0.430 nan 8.190 nan 0.000 0.453 318 G N 0.195 109.080 108.800 0.142 0.000 2.198 318 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.260 318 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.260 318 G C 0.692 175.679 174.900 0.144 0.000 1.025 318 G CA 0.192 45.354 45.100 0.104 0.000 0.769 318 G HN 1.463 nan 8.290 nan 0.000 0.507 319 G N -0.666 108.237 108.800 0.173 0.000 3.707 319 G HA2 0.501 4.461 3.960 -0.001 0.000 0.286 319 G HA3 0.501 4.461 3.960 -0.001 0.000 0.286 319 G C 1.399 176.391 174.900 0.153 0.000 1.112 319 G CA 0.372 45.592 45.100 0.199 0.000 0.861 319 G HN 0.506 nan 8.290 nan 0.000 0.534 320 I N 0.883 121.528 120.570 0.125 0.000 2.226 320 I HA -0.111 4.058 4.170 -0.001 0.000 0.245 320 I C 2.812 178.985 176.117 0.093 0.000 1.100 320 I CA 1.457 62.814 61.300 0.095 0.000 1.374 320 I CB 0.012 38.056 38.000 0.072 0.000 1.057 320 I HN 0.270 nan 8.210 nan 0.000 0.413 321 G N 1.254 110.112 108.800 0.097 0.000 2.650 321 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.214 321 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.214 321 G C 1.210 176.136 174.900 0.044 0.000 1.136 321 G CA 0.248 45.380 45.100 0.053 0.000 0.789 321 G HN 0.618 nan 8.290 nan 0.000 0.536 322 I N -2.504 118.110 120.570 0.074 0.000 3.326 322 I HA 0.687 4.857 4.170 -0.001 0.000 0.336 322 I C 0.424 176.589 176.117 0.079 0.000 1.543 322 I CA -1.034 60.299 61.300 0.054 0.000 1.013 322 I CB 0.844 38.855 38.000 0.018 0.000 1.468 322 I HN -0.059 nan 8.210 nan 0.000 0.515 323 A N 3.685 126.558 122.820 0.088 0.000 2.354 323 A HA 0.669 4.988 4.320 -0.001 0.000 0.281 323 A C -2.420 175.200 177.584 0.060 0.000 1.174 323 A CA -1.194 50.893 52.037 0.083 0.000 0.828 323 A CB -0.175 18.870 19.000 0.075 0.000 1.099 323 A HN 0.327 nan 8.150 nan 0.000 0.516 324 P HA 0.596 nan 4.420 nan 0.000 0.278 324 P C 0.061 177.383 177.300 0.036 0.000 1.266 324 P CA -0.135 63.001 63.100 0.060 0.000 0.807 324 P CB 1.824 33.579 31.700 0.092 0.000 1.094 325 G N -1.263 107.553 108.800 0.027 0.000 2.632 325 G HA2 0.608 4.567 3.960 -0.001 0.000 0.292 325 G HA3 0.608 4.567 3.960 -0.001 0.000 0.292 325 G C -2.136 172.718 174.900 -0.077 0.000 1.465 325 G CA -0.326 44.755 45.100 -0.032 0.000 0.824 325 G HN 0.587 nan 8.290 nan 0.000 0.509 326 A N 0.667 123.369 122.820 -0.198 0.000 2.574 326 A HA 0.819 5.139 4.320 -0.001 0.000 0.297 326 A C -1.199 176.152 177.584 -0.388 0.000 1.062 326 A CA -0.876 50.911 52.037 -0.416 0.000 0.686 326 A CB 1.686 20.263 19.000 -0.705 0.000 1.285 326 A HN 0.541 nan 8.150 nan 0.000 0.403 327 N N 1.504 119.956 118.700 -0.414 0.000 2.443 327 N HA 0.532 5.272 4.740 -0.001 0.000 0.269 327 N C -1.297 173.992 175.510 -0.369 0.000 0.985 327 N CA -0.051 52.812 53.050 -0.311 0.000 0.921 327 N CB 1.551 39.914 38.487 -0.208 0.000 1.195 327 N HN 0.581 nan 8.380 nan 0.000 0.492 328 I N 0.708 121.060 120.570 -0.364 0.000 2.474 328 I HA 0.524 4.694 4.170 -0.001 0.000 0.294 328 I C 0.870 176.730 176.117 -0.428 0.000 1.005 328 I CA -0.760 60.332 61.300 -0.347 0.000 1.113 328 I CB 2.153 39.986 38.000 -0.279 0.000 1.289 328 I HN 0.392 nan 8.210 nan 0.000 0.436 329 G N 2.786 111.422 108.800 -0.273 0.000 3.209 329 G HA2 0.249 4.208 3.960 -0.001 0.000 0.236 329 G HA3 0.249 4.208 3.960 -0.001 0.000 0.236 329 G C -0.070 174.841 174.900 0.018 0.000 1.329 329 G CA -0.131 44.844 45.100 -0.208 0.000 1.015 329 G HN 0.517 nan 8.290 nan 0.000 0.571 330 D N -0.402 120.134 120.400 0.227 0.000 2.183 330 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 330 D C 2.208 178.580 176.300 0.120 0.000 0.962 330 D CA 1.346 55.469 54.000 0.206 0.000 0.849 330 D CB 0.351 41.277 40.800 0.210 0.000 0.978 330 D HN 0.725 nan 8.370 nan 0.000 0.488 331 E N -0.211 120.045 120.200 0.094 0.000 2.364 331 E HA 0.041 4.390 4.350 -0.001 0.000 0.196 331 E C 0.709 177.347 176.600 0.065 0.000 0.990 331 E CA 0.186 56.627 56.400 0.069 0.000 0.886 331 E CB 0.217 29.949 29.700 0.053 0.000 0.866 331 E HN 0.271 nan 8.360 nan 0.000 0.493 332 C N -0.701 118.630 119.300 0.052 0.000 3.311 332 C HA 0.908 5.368 4.460 -0.001 0.000 0.325 332 C C -0.841 174.136 174.990 -0.022 0.000 1.352 332 C CA -0.697 58.347 59.018 0.044 0.000 1.308 332 C CB 1.183 28.949 27.740 0.043 0.000 1.619 332 C HN 0.320 nan 8.230 nan 0.000 0.469 333 A N 0.960 123.748 122.820 -0.054 0.000 2.356 333 A HA 0.832 5.152 4.320 -0.001 0.000 0.310 333 A C -1.430 175.980 177.584 -0.291 0.000 1.075 333 A CA -0.360 51.512 52.037 -0.275 0.000 0.746 333 A CB 1.309 20.034 19.000 -0.458 0.000 1.221 333 A HN 1.587 nan 8.150 nan 0.000 0.443 334 L N 2.962 123.917 121.223 -0.445 0.000 2.342 334 L HA 0.713 5.052 4.340 -0.001 0.000 0.276 334 L C -1.580 175.006 176.870 -0.474 0.000 0.997 334 L CA -0.400 54.271 54.840 -0.282 0.000 0.838 334 L CB 0.263 42.234 42.059 -0.147 0.000 1.224 334 L HN 0.547 nan 8.230 nan 0.000 0.416 335 F N 3.471 123.380 119.950 -0.067 0.000 2.384 335 F HA 0.587 5.114 4.527 -0.001 0.000 0.338 335 F C 0.663 176.440 175.800 -0.038 0.000 1.103 335 F CA -0.268 57.698 58.000 -0.058 0.000 1.157 335 F CB 1.079 40.053 39.000 -0.044 0.000 1.167 335 F HN 0.566 nan 8.300 nan 0.000 0.529 336 E N 0.874 121.110 120.200 0.061 0.000 2.433 336 E HA 0.800 5.149 4.350 -0.001 0.000 0.278 336 E C -1.790 174.786 176.600 -0.040 0.000 0.976 336 E CA -1.594 54.807 56.400 0.002 0.000 0.793 336 E CB 1.800 31.471 29.700 -0.048 0.000 1.311 336 E HN 0.576 nan 8.360 nan 0.000 0.460 337 A N 0.911 123.659 122.820 -0.120 0.000 2.309 337 A HA 0.324 4.643 4.320 -0.001 0.000 0.290 337 A C 0.882 178.269 177.584 -0.329 0.000 1.206 337 A CA -0.050 51.819 52.037 -0.280 0.000 0.850 337 A CB 0.225 18.932 19.000 -0.489 0.000 1.118 337 A HN 0.710 nan 8.150 nan 0.000 0.523 338 T N 0.098 114.523 114.554 -0.215 0.000 3.160 338 T HA 0.049 4.399 4.350 -0.001 0.000 0.257 338 T C 0.715 175.369 174.700 -0.078 0.000 1.147 338 T CA 1.032 63.063 62.100 -0.114 0.000 1.064 338 T CB -0.884 67.967 68.868 -0.029 0.000 0.949 338 T HN 0.875 nan 8.240 nan 0.000 0.526 339 H N 0.112 119.196 119.070 0.024 0.000 2.497 339 H HA 0.750 5.305 4.556 -0.001 0.000 0.348 339 H C 0.880 176.226 175.328 0.031 0.000 1.335 339 H CA -0.898 55.166 56.048 0.026 0.000 1.395 339 H CB -0.042 29.734 29.762 0.024 0.000 1.658 339 H HN 0.156 nan 8.280 nan 0.000 0.613 340 G N -1.557 107.439 108.800 0.327 0.000 2.543 340 G HA2 0.295 4.254 3.960 -0.001 0.000 0.290 340 G HA3 0.295 4.254 3.960 -0.001 0.000 0.290 340 G C 0.745 175.808 174.900 0.273 0.000 1.310 340 G CA -0.206 45.026 45.100 0.220 0.000 1.025 340 G HN 0.881 nan 8.290 nan 0.000 0.502 341 T N -2.337 112.309 114.554 0.154 0.000 2.942 341 T HA 0.266 4.615 4.350 -0.001 0.000 0.265 341 T C 1.679 176.434 174.700 0.092 0.000 1.062 341 T CA 1.225 63.402 62.100 0.129 0.000 1.139 341 T CB -0.381 68.544 68.868 0.094 0.000 0.883 341 T HN 2.016 nan 8.240 nan 0.000 0.468 342 A N 3.070 125.932 122.820 0.069 0.000 2.261 342 A HA -0.088 4.231 4.320 -0.001 0.000 0.282 342 A C -0.347 177.239 177.584 0.004 0.000 1.403 342 A CA 0.554 52.615 52.037 0.040 0.000 0.753 342 A CB -1.611 17.457 19.000 0.114 0.000 1.125 342 A HN 0.535 nan 8.150 nan 0.000 0.358 343 P HA -0.167 nan 4.420 nan 0.000 0.223 343 P C 1.503 178.756 177.300 -0.078 0.000 1.144 343 P CA 1.991 65.078 63.100 -0.022 0.000 0.783 343 P CB -0.111 31.582 31.700 -0.011 0.000 0.771 344 K N -0.333 119.958 120.400 -0.182 0.000 2.097 344 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 344 K C 1.779 178.183 176.600 -0.327 0.000 1.050 344 K CA 1.416 57.508 56.287 -0.325 0.000 0.938 344 K CB -1.827 30.343 32.500 -0.551 0.000 0.718 344 K HN 0.223 nan 8.250 nan 0.000 0.442 345 Y N 0.141 120.408 120.300 -0.054 0.000 2.457 345 Y HA 0.527 5.076 4.550 -0.001 0.000 0.263 345 Y C 1.357 177.221 175.900 -0.060 0.000 1.164 345 Y CA -1.119 56.932 58.100 -0.082 0.000 1.274 345 Y CB -0.726 37.665 38.460 -0.114 0.000 1.097 345 Y HN 0.258 nan 8.280 nan 0.000 0.523 346 A N 0.504 123.365 122.820 0.068 0.000 2.548 346 A HA 0.383 4.702 4.320 -0.001 0.000 0.247 346 A C 1.716 179.320 177.584 0.032 0.000 1.067 346 A CA 1.107 53.172 52.037 0.046 0.000 0.757 346 A CB -0.826 18.191 19.000 0.028 0.000 0.996 346 A HN 0.926 nan 8.150 nan 0.000 0.504 347 G N 1.608 110.424 108.800 0.027 0.000 2.253 347 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.251 347 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.251 347 G C 0.871 175.776 174.900 0.008 0.000 0.998 347 G CA 0.751 45.860 45.100 0.014 0.000 0.621 347 G HN 0.788 nan 8.290 nan 0.000 0.524 348 Q N 0.027 119.837 119.800 0.016 0.000 2.488 348 Q HA 0.181 4.520 4.340 -0.001 0.000 0.211 348 Q C 1.133 177.114 176.000 -0.031 0.000 0.967 348 Q CA 0.688 56.490 55.803 -0.002 0.000 0.926 348 Q CB 0.031 28.781 28.738 0.020 0.000 0.992 348 Q HN 0.613 nan 8.270 nan 0.000 0.506 349 D N -0.017 120.368 120.400 -0.026 0.000 2.708 349 D HA -0.217 4.423 4.640 -0.001 0.000 0.236 349 D C 0.605 176.865 176.300 -0.067 0.000 1.146 349 D CA 1.266 55.245 54.000 -0.034 0.000 0.662 349 D CB -0.635 40.151 40.800 -0.024 0.000 1.059 349 D HN 0.340 nan 8.370 nan 0.000 0.428 350 K N -0.609 119.721 120.400 -0.116 0.000 2.286 350 K HA 0.104 4.423 4.320 -0.001 0.000 0.203 350 K C 1.095 177.597 176.600 -0.163 0.000 1.078 350 K CA 0.469 56.622 56.287 -0.224 0.000 0.957 350 K CB 0.270 32.495 32.500 -0.459 0.000 1.018 350 K HN 0.168 nan 8.250 nan 0.000 0.484 351 V N 1.599 121.431 119.914 -0.137 0.000 3.332 351 V HA 0.045 4.164 4.120 -0.001 0.000 0.305 351 V C 0.047 176.087 176.094 -0.090 0.000 1.114 351 V CA -0.748 61.523 62.300 -0.049 0.000 1.194 351 V CB 0.218 31.984 31.823 -0.094 0.000 1.027 351 V HN 0.284 nan 8.190 nan 0.000 0.492 352 N N 3.776 122.372 118.700 -0.173 0.000 2.430 352 N HA 0.308 5.048 4.740 -0.001 0.000 0.265 352 N C -1.481 173.964 175.510 -0.109 0.000 1.100 352 N CA -1.958 50.941 53.050 -0.252 0.000 0.961 352 N CB 1.330 39.545 38.487 -0.452 0.000 1.075 352 N HN 0.666 nan 8.380 nan 0.000 0.478 353 P HA 0.123 nan 4.420 nan 0.000 0.257 353 P C 1.087 178.430 177.300 0.071 0.000 1.281 353 P CA 0.035 63.175 63.100 0.066 0.000 0.826 353 P CB 0.148 31.898 31.700 0.083 0.000 1.237 354 G N 1.234 110.068 108.800 0.056 0.000 2.491 354 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.218 354 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.218 354 G C 1.819 176.729 174.900 0.017 0.000 1.180 354 G CA 1.257 46.372 45.100 0.025 0.000 0.774 354 G HN 0.364 nan 8.290 nan 0.000 0.562 355 S N 0.194 115.929 115.700 0.059 0.000 2.377 355 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 355 S C 2.371 176.996 174.600 0.041 0.000 1.042 355 S CA 1.708 59.949 58.200 0.070 0.000 1.086 355 S CB -0.387 62.896 63.200 0.138 0.000 0.995 355 S HN 0.359 nan 8.310 nan 0.000 0.428 356 I N 0.506 121.105 120.570 0.049 0.000 2.394 356 I HA -0.093 4.077 4.170 -0.001 0.000 0.251 356 I C 1.964 178.089 176.117 0.014 0.000 1.136 356 I CA 1.158 62.473 61.300 0.024 0.000 1.425 356 I CB -0.120 37.896 38.000 0.026 0.000 1.079 356 I HN 0.417 nan 8.210 nan 0.000 0.425 357 I N 0.320 120.892 120.570 0.004 0.000 2.252 357 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 357 I C 2.250 178.365 176.117 -0.003 0.000 1.102 357 I CA 1.289 62.578 61.300 -0.018 0.000 1.385 357 I CB -0.226 37.746 38.000 -0.046 0.000 1.064 357 I HN 0.227 nan 8.210 nan 0.000 0.414 358 L N -0.331 120.894 121.223 0.004 0.000 2.217 358 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 358 L C 2.568 179.478 176.870 0.067 0.000 1.107 358 L CA 0.841 55.701 54.840 0.033 0.000 0.783 358 L CB -0.447 41.630 42.059 0.030 0.000 0.919 358 L HN 0.152 nan 8.230 nan 0.000 0.442 359 S N 0.000 115.741 115.700 0.069 0.000 2.402 359 S HA -0.095 4.374 4.470 -0.001 0.000 0.229 359 S C 2.173 176.811 174.600 0.063 0.000 1.021 359 S CA 1.066 59.337 58.200 0.119 0.000 0.974 359 S CB -0.088 63.186 63.200 0.124 0.000 0.800 359 S HN 0.492 nan 8.310 nan 0.000 0.484 360 A N 1.900 124.730 122.820 0.017 0.000 1.929 360 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 360 A C 1.982 179.531 177.584 -0.058 0.000 1.176 360 A CA 1.689 53.708 52.037 -0.029 0.000 0.628 360 A CB -0.534 18.478 19.000 0.019 0.000 0.816 360 A HN 0.619 nan 8.150 nan 0.000 0.444 361 E N -0.067 120.134 120.200 0.003 0.000 2.150 361 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 361 E C 1.781 178.392 176.600 0.019 0.000 0.985 361 E CA 1.602 58.022 56.400 0.033 0.000 0.814 361 E CB -0.580 29.165 29.700 0.075 0.000 0.752 361 E HN 0.587 nan 8.360 nan 0.000 0.466 362 M N -0.239 119.373 119.600 0.021 0.000 2.159 362 M HA -0.063 4.416 4.480 -0.001 0.000 0.263 362 M C 2.507 178.683 176.300 -0.206 0.000 1.063 362 M CA 1.799 57.145 55.300 0.076 0.000 1.110 362 M CB -0.241 32.515 32.600 0.259 0.000 1.374 362 M HN 0.295 nan 8.290 nan 0.000 0.411 363 M N 0.473 119.648 119.600 -0.708 0.000 2.099 363 M HA -0.201 4.278 4.480 -0.001 0.000 0.262 363 M C 1.933 177.969 176.300 -0.441 0.000 1.067 363 M CA 1.699 56.290 55.300 -1.181 0.000 1.124 363 M CB -0.054 31.895 32.600 -1.085 0.000 1.353 363 M HN 0.231 nan 8.290 nan 0.000 0.410 364 L N -0.542 120.542 121.223 -0.232 0.000 2.046 364 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 364 L C 2.683 179.557 176.870 0.007 0.000 1.077 364 L CA 1.385 56.167 54.840 -0.096 0.000 0.747 364 L CB -0.710 41.393 42.059 0.073 0.000 0.896 364 L HN 0.370 nan 8.230 nan 0.000 0.432 365 R N -0.645 119.883 120.500 0.048 0.000 2.096 365 R HA -0.226 4.113 4.340 -0.001 0.000 0.235 365 R C 2.378 178.739 176.300 0.102 0.000 1.127 365 R CA 1.548 57.709 56.100 0.101 0.000 0.968 365 R CB -0.235 30.143 30.300 0.130 0.000 0.861 365 R HN 0.374 nan 8.270 nan 0.000 0.440 366 H N -0.572 118.501 119.070 0.006 0.000 2.491 366 H HA 0.000 4.555 4.556 -0.001 0.000 0.290 366 H C 1.490 176.810 175.328 -0.014 0.000 1.050 366 H CA 1.691 57.777 56.048 0.063 0.000 1.309 366 H CB 0.152 30.003 29.762 0.148 0.000 1.392 366 H HN 0.168 nan 8.280 nan 0.000 0.554 367 M N -1.251 118.313 119.600 -0.059 0.000 2.495 367 M HA 0.167 4.646 4.480 -0.001 0.000 0.237 367 M C 1.586 177.831 176.300 -0.090 0.000 1.131 367 M CA 0.745 55.918 55.300 -0.213 0.000 1.032 367 M CB 1.000 33.253 32.600 -0.577 0.000 1.513 367 M HN 0.564 nan 8.290 nan 0.000 0.488 368 G N -0.570 108.253 108.800 0.038 0.000 2.241 368 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.244 368 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.244 368 G C -0.312 174.790 174.900 0.337 0.000 0.998 368 G CA -0.390 44.803 45.100 0.155 0.000 0.621 368 G HN 0.466 nan 8.290 nan 0.000 0.519 369 W N 3.332 124.656 121.300 0.040 0.000 1.303 369 W HA 0.455 5.114 4.660 -0.002 0.000 0.478 369 W C 1.854 178.464 176.519 0.151 0.000 0.604 369 W CA 0.139 57.570 57.345 0.143 0.000 2.319 369 W CB -1.303 28.259 29.460 0.170 0.000 1.443 369 W HN 0.382 nan 8.180 nan 0.000 0.249 370 T N -2.794 111.936 114.554 0.294 0.000 2.867 370 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 370 T C 1.432 176.217 174.700 0.142 0.000 1.057 370 T CA 1.400 63.607 62.100 0.178 0.000 1.136 370 T CB 0.197 69.132 68.868 0.112 0.000 0.874 370 T HN 0.102 nan 8.240 nan 0.000 0.466 371 E N 2.082 122.373 120.200 0.151 0.000 2.051 371 E HA 0.083 4.432 4.350 -0.001 0.000 0.192 371 E C 2.562 179.123 176.600 -0.065 0.000 0.991 371 E CA 1.417 57.823 56.400 0.010 0.000 0.799 371 E CB -0.756 28.902 29.700 -0.070 0.000 0.748 371 E HN 0.679 nan 8.360 nan 0.000 0.449 372 A N 0.921 123.717 122.820 -0.040 0.000 1.898 372 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 372 A C 2.373 179.995 177.584 0.064 0.000 1.181 372 A CA 1.797 53.819 52.037 -0.024 0.000 0.620 372 A CB -0.892 18.210 19.000 0.169 0.000 0.819 372 A HN 0.285 nan 8.150 nan 0.000 0.442 373 A N 0.153 123.047 122.820 0.124 0.000 1.908 373 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 373 A C 1.739 179.370 177.584 0.077 0.000 1.181 373 A CA 1.960 54.059 52.037 0.104 0.000 0.627 373 A CB -0.642 18.430 19.000 0.120 0.000 0.818 373 A HN 0.457 nan 8.150 nan 0.000 0.445 374 D N 0.062 120.498 120.400 0.060 0.000 2.149 374 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 374 D C 1.862 178.180 176.300 0.030 0.000 0.990 374 D CA 0.958 54.985 54.000 0.045 0.000 0.839 374 D CB -0.311 40.506 40.800 0.027 0.000 0.948 374 D HN 0.485 nan 8.370 nan 0.000 0.460 375 L N 0.249 121.475 121.223 0.005 0.000 2.141 375 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 375 L C 2.421 179.292 176.870 0.002 0.000 1.094 375 L CA 0.501 55.334 54.840 -0.011 0.000 0.763 375 L CB -0.182 41.850 42.059 -0.046 0.000 0.908 375 L HN 0.030 nan 8.230 nan 0.000 0.437 376 I N -0.960 119.622 120.570 0.020 0.000 2.286 376 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 376 I C 2.430 178.574 176.117 0.045 0.000 1.104 376 I CA 0.845 62.154 61.300 0.015 0.000 1.397 376 I CB -0.155 37.861 38.000 0.027 0.000 1.072 376 I HN 0.012 nan 8.210 nan 0.000 0.417 377 V N 1.109 121.085 119.914 0.104 0.000 2.295 377 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 377 V C 2.538 178.739 176.094 0.177 0.000 1.049 377 V CA 1.956 64.384 62.300 0.214 0.000 1.024 377 V CB -0.707 31.229 31.823 0.188 0.000 0.648 377 V HN 0.411 nan 8.190 nan 0.000 0.447 378 K N 0.261 120.714 120.400 0.089 0.000 2.032 378 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 378 K C 2.175 178.798 176.600 0.039 0.000 1.048 378 K CA 1.873 58.193 56.287 0.056 0.000 0.927 378 K CB -0.697 31.817 32.500 0.024 0.000 0.712 378 K HN 0.483 nan 8.250 nan 0.000 0.441 379 G N 1.283 110.086 108.800 0.005 0.000 2.421 379 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.216 379 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.216 379 G C 1.484 176.347 174.900 -0.062 0.000 1.171 379 G CA 0.736 45.810 45.100 -0.043 0.000 0.775 379 G HN 0.168 nan 8.290 nan 0.000 0.543 380 M N 0.616 120.183 119.600 -0.056 0.000 2.073 380 M HA -0.075 4.404 4.480 -0.001 0.000 0.258 380 M C 2.488 178.818 176.300 0.050 0.000 1.070 380 M CA 1.418 56.663 55.300 -0.091 0.000 1.103 380 M CB -1.076 31.403 32.600 -0.202 0.000 1.321 380 M HN 0.374 nan 8.290 nan 0.000 0.405 381 E N -0.609 119.708 120.200 0.195 0.000 2.049 381 E HA -0.184 4.165 4.350 -0.001 0.000 0.198 381 E C 1.957 178.619 176.600 0.103 0.000 1.007 381 E CA 1.481 58.007 56.400 0.210 0.000 0.809 381 E CB -0.449 29.352 29.700 0.169 0.000 0.749 381 E HN 0.639 nan 8.360 nan 0.000 0.450 382 G N 1.287 110.125 108.800 0.063 0.000 2.459 382 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.217 382 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.217 382 G C 1.732 176.662 174.900 0.049 0.000 1.183 382 G CA 1.338 46.463 45.100 0.041 0.000 0.776 382 G HN 0.374 nan 8.290 nan 0.000 0.552 383 A N 0.712 123.552 122.820 0.033 0.000 1.883 383 A HA 0.006 4.326 4.320 -0.001 0.000 0.217 383 A C 2.441 180.147 177.584 0.204 0.000 1.186 383 A CA 1.494 53.575 52.037 0.075 0.000 0.624 383 A CB -0.381 18.573 19.000 -0.078 0.000 0.822 383 A HN 0.400 nan 8.150 nan 0.000 0.444 384 I N -0.307 120.399 120.570 0.226 0.000 2.252 384 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 384 I C 2.449 178.637 176.117 0.119 0.000 1.102 384 I CA 1.425 62.867 61.300 0.236 0.000 1.385 384 I CB -0.478 37.659 38.000 0.227 0.000 1.064 384 I HN 0.493 nan 8.210 nan 0.000 0.414 385 N N 1.352 120.103 118.700 0.086 0.000 2.309 385 N HA -0.126 4.613 4.740 -0.001 0.000 0.182 385 N C 1.721 177.263 175.510 0.054 0.000 1.018 385 N CA 1.148 54.230 53.050 0.054 0.000 0.876 385 N CB 0.174 38.689 38.487 0.047 0.000 0.972 385 N HN 0.319 nan 8.380 nan 0.000 0.434 386 A N 0.655 123.515 122.820 0.068 0.000 2.238 386 A HA 0.061 4.381 4.320 -0.001 0.000 0.208 386 A C 0.847 178.470 177.584 0.065 0.000 1.177 386 A CA 0.267 52.340 52.037 0.060 0.000 0.804 386 A CB -0.028 19.007 19.000 0.059 0.000 0.823 386 A HN 0.342 nan 8.150 nan 0.000 0.482 387 K N -0.608 119.838 120.400 0.078 0.000 3.209 387 K HA -0.137 4.182 4.320 -0.001 0.000 0.289 387 K C -0.307 176.343 176.600 0.083 0.000 1.191 387 K CA 1.115 57.444 56.287 0.070 0.000 0.851 387 K CB -2.523 30.000 32.500 0.039 0.000 1.242 387 K HN 0.728 nan 8.250 nan 0.000 0.480 388 T N -0.837 113.791 114.554 0.123 0.000 3.151 388 T HA 0.502 4.851 4.350 -0.001 0.000 0.332 388 T C 0.288 175.110 174.700 0.203 0.000 1.245 388 T CA -0.339 61.842 62.100 0.136 0.000 1.019 388 T CB 0.461 69.409 68.868 0.134 0.000 1.109 388 T HN 0.191 nan 8.240 nan 0.000 0.621 389 V N -0.194 119.757 119.914 0.062 0.000 3.155 389 V HA 0.886 5.006 4.120 -0.001 0.000 0.313 389 V C 0.345 176.277 176.094 -0.270 0.000 1.162 389 V CA -1.188 61.002 62.300 -0.183 0.000 1.048 389 V CB 1.285 33.079 31.823 -0.048 0.000 1.092 389 V HN 0.753 nan 8.190 nan 0.000 0.447 390 T N -0.739 113.488 114.554 -0.545 0.000 2.788 390 T HA 0.292 4.641 4.350 -0.001 0.000 0.287 390 T C 0.942 175.529 174.700 -0.187 0.000 1.007 390 T CA 0.562 62.465 62.100 -0.328 0.000 1.005 390 T CB 0.350 68.968 68.868 -0.417 0.000 1.012 390 T HN 1.314 nan 8.240 nan 0.000 0.530 391 Y N 1.405 121.574 120.300 -0.219 0.000 2.096 391 Y HA -0.318 4.232 4.550 -0.001 0.000 0.278 391 Y C 2.041 177.871 175.900 -0.116 0.000 1.192 391 Y CA 2.095 60.101 58.100 -0.158 0.000 1.143 391 Y CB -1.476 36.871 38.460 -0.188 0.000 0.963 391 Y HN 0.742 nan 8.280 nan 0.000 0.505 392 D N -0.583 119.111 120.400 -1.177 0.000 2.133 392 D HA -0.249 4.390 4.640 -0.001 0.000 0.195 392 D C 1.778 177.969 176.300 -0.182 0.000 0.997 392 D CA 1.622 55.119 54.000 -0.837 0.000 0.840 392 D CB -0.880 39.399 40.800 -0.868 0.000 0.947 392 D HN 0.411 nan 8.370 nan 0.000 0.452 393 F N 1.363 121.098 119.950 -0.358 0.000 2.219 393 F HA 0.048 4.575 4.527 -0.001 0.000 0.294 393 F C 2.552 178.253 175.800 -0.166 0.000 1.086 393 F CA 0.021 57.883 58.000 -0.229 0.000 1.330 393 F CB -0.875 37.983 39.000 -0.237 0.000 1.047 393 F HN -0.048 nan 8.300 nan 0.000 0.495 394 E N 1.523 121.746 120.200 0.040 0.000 2.070 394 E HA -0.266 4.084 4.350 -0.001 0.000 0.197 394 E C 2.233 178.832 176.600 -0.001 0.000 1.004 394 E CA 1.713 58.118 56.400 0.009 0.000 0.805 394 E CB -0.208 29.493 29.700 0.001 0.000 0.744 394 E HN 0.491 nan 8.360 nan 0.000 0.451 395 R N 0.143 120.636 120.500 -0.012 0.000 2.241 395 R HA -0.058 4.281 4.340 -0.001 0.000 0.224 395 R C 2.129 178.420 176.300 -0.016 0.000 1.101 395 R CA 1.088 57.184 56.100 -0.007 0.000 0.995 395 R CB -0.404 29.894 30.300 -0.004 0.000 0.870 395 R HN 0.208 nan 8.270 nan 0.000 0.463 396 L N 0.183 121.390 121.223 -0.026 0.000 2.640 396 L HA 0.367 4.707 4.340 -0.001 0.000 0.230 396 L C 0.394 177.235 176.870 -0.049 0.000 1.123 396 L CA -0.145 54.670 54.840 -0.041 0.000 0.900 396 L CB 0.228 42.249 42.059 -0.063 0.000 1.146 396 L HN 0.123 nan 8.230 nan 0.000 0.484 397 M N -0.257 119.322 119.600 -0.035 0.000 2.253 397 M HA 0.318 4.797 4.480 -0.001 0.000 0.314 397 M C -1.089 175.203 176.300 -0.014 0.000 1.019 397 M CA -0.390 54.891 55.300 -0.032 0.000 0.932 397 M CB 2.438 35.018 32.600 -0.033 0.000 1.606 397 M HN -0.102 nan 8.290 nan 0.000 0.430 398 D N 2.248 122.640 120.400 -0.012 0.000 2.277 398 D HA 0.325 4.965 4.640 -0.001 0.000 0.249 398 D C 0.936 177.236 176.300 -0.000 0.000 1.134 398 D CA 0.762 54.759 54.000 -0.005 0.000 0.863 398 D CB 1.519 42.315 40.800 -0.006 0.000 1.143 398 D HN 1.032 nan 8.370 nan 0.000 0.458 399 G N 1.800 110.602 108.800 0.004 0.000 2.141 399 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.242 399 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.242 399 G C 0.374 175.281 174.900 0.012 0.000 0.982 399 G CA 0.045 45.150 45.100 0.008 0.000 0.662 399 G HN 0.763 nan 8.290 nan 0.000 0.527 400 A N -0.096 122.731 122.820 0.012 0.000 2.340 400 A HA 0.688 5.008 4.320 -0.001 0.000 0.268 400 A C 0.516 178.113 177.584 0.021 0.000 1.100 400 A CA 0.365 52.413 52.037 0.019 0.000 0.803 400 A CB 0.649 19.659 19.000 0.017 0.000 1.043 400 A HN 0.636 nan 8.150 nan 0.000 0.488 401 K N 2.229 122.646 120.400 0.028 0.000 2.211 401 K HA 0.413 4.732 4.320 -0.001 0.000 0.275 401 K C -1.018 175.598 176.600 0.026 0.000 1.024 401 K CA -0.613 55.691 56.287 0.028 0.000 0.887 401 K CB 0.651 33.172 32.500 0.035 0.000 1.084 401 K HN 0.562 nan 8.250 nan 0.000 0.463 402 L N 6.487 127.720 121.223 0.018 0.000 2.361 402 L HA 0.298 4.638 4.340 -0.001 0.000 0.278 402 L C -1.286 175.592 176.870 0.012 0.000 1.113 402 L CA 0.254 55.100 54.840 0.010 0.000 0.849 402 L CB 0.303 42.368 42.059 0.010 0.000 1.155 402 L HN 0.617 nan 8.230 nan 0.000 0.452 403 L N 4.823 126.049 121.223 0.005 0.000 2.341 403 L HA 0.554 4.894 4.340 -0.001 0.000 0.267 403 L C 0.036 176.908 176.870 0.003 0.000 1.009 403 L CA -1.074 53.782 54.840 0.027 0.000 0.819 403 L CB 1.877 43.992 42.059 0.093 0.000 1.323 403 L HN 0.548 nan 8.230 nan 0.000 0.425 404 K N -0.315 120.095 120.400 0.016 0.000 2.090 404 K HA 0.149 4.469 4.320 -0.001 0.000 0.250 404 K C 0.789 177.405 176.600 0.028 0.000 1.004 404 K CA -0.567 55.718 56.287 -0.003 0.000 0.919 404 K CB 1.290 33.785 32.500 -0.007 0.000 1.045 404 K HN 0.670 nan 8.250 nan 0.000 0.471 405 C N 1.338 120.641 119.300 0.004 0.000 2.375 405 C HA -0.237 4.222 4.460 -0.001 0.000 0.274 405 C C 2.849 177.882 174.990 0.072 0.000 1.190 405 C CA 2.277 61.315 59.018 0.034 0.000 1.775 405 C CB -1.155 26.582 27.740 -0.004 0.000 2.067 405 C HN 0.990 nan 8.230 nan 0.000 0.463 406 S N 0.548 116.268 115.700 0.032 0.000 2.356 406 S HA -0.196 4.273 4.470 -0.001 0.000 0.223 406 S C 1.629 176.247 174.600 0.031 0.000 1.032 406 S CA 1.780 59.990 58.200 0.018 0.000 1.005 406 S CB -0.852 62.347 63.200 -0.000 0.000 0.867 406 S HN 0.834 nan 8.310 nan 0.000 0.449 407 E N 0.352 120.581 120.200 0.049 0.000 2.153 407 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 407 E C 1.723 178.385 176.600 0.104 0.000 0.988 407 E CA 1.073 57.508 56.400 0.057 0.000 0.811 407 E CB -0.310 29.423 29.700 0.055 0.000 0.746 407 E HN 0.579 nan 8.360 nan 0.000 0.466 408 F N 1.365 121.291 119.950 -0.040 0.000 2.186 408 F HA -0.033 4.494 4.527 -0.001 0.000 0.299 408 F C 2.152 177.924 175.800 -0.047 0.000 1.090 408 F CA 1.523 59.495 58.000 -0.046 0.000 1.307 408 F CB -0.698 38.261 39.000 -0.069 0.000 1.019 408 F HN -0.060 nan 8.300 nan 0.000 0.489 409 G N -0.079 108.685 108.800 -0.061 0.000 2.446 409 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 409 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 409 G C 1.451 176.258 174.900 -0.155 0.000 1.168 409 G CA 1.086 46.094 45.100 -0.153 0.000 0.771 409 G HN 0.312 nan 8.290 nan 0.000 0.551 410 D N 0.934 121.283 120.400 -0.085 0.000 2.144 410 D HA -0.027 4.612 4.640 -0.001 0.000 0.199 410 D C 2.802 179.050 176.300 -0.086 0.000 0.984 410 D CA 1.141 55.100 54.000 -0.068 0.000 0.834 410 D CB -0.376 40.406 40.800 -0.031 0.000 0.955 410 D HN 0.315 nan 8.370 nan 0.000 0.465 411 A N 0.694 123.452 122.820 -0.103 0.000 1.933 411 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 411 A C 2.362 179.840 177.584 -0.178 0.000 1.175 411 A CA 0.747 52.723 52.037 -0.101 0.000 0.628 411 A CB -0.612 18.367 19.000 -0.036 0.000 0.814 411 A HN 0.182 nan 8.150 nan 0.000 0.444 412 I N -0.299 120.081 120.570 -0.316 0.000 2.179 412 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 412 I C 2.264 178.285 176.117 -0.160 0.000 1.088 412 I CA 1.355 62.477 61.300 -0.297 0.000 1.357 412 I CB -0.331 37.435 38.000 -0.390 0.000 1.051 412 I HN 0.298 nan 8.210 nan 0.000 0.409 413 I N 0.416 120.906 120.570 -0.134 0.000 2.264 413 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 413 I C 2.395 178.474 176.117 -0.063 0.000 1.111 413 I CA 1.453 62.703 61.300 -0.083 0.000 1.382 413 I CB -0.405 37.554 38.000 -0.067 0.000 1.060 413 I HN 0.275 nan 8.210 nan 0.000 0.418 414 E N 0.615 120.778 120.200 -0.062 0.000 2.268 414 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 414 E C 1.007 177.586 176.600 -0.035 0.000 0.995 414 E CA 0.593 56.968 56.400 -0.041 0.000 0.836 414 E CB 0.048 29.729 29.700 -0.032 0.000 0.763 414 E HN 0.527 nan 8.360 nan 0.000 0.491 415 N N -0.060 118.613 118.700 -0.045 0.000 2.238 415 N HA 0.118 4.858 4.740 -0.001 0.000 0.222 415 N C 0.100 175.593 175.510 -0.029 0.000 1.133 415 N CA -0.018 53.014 53.050 -0.030 0.000 0.854 415 N CB 0.588 39.059 38.487 -0.026 0.000 1.041 415 N HN 0.120 nan 8.380 nan 0.000 0.510 416 M N 0.000 119.578 119.600 -0.036 0.000 2.572 416 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 416 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 416 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 416 M HN 0.000 nan 8.290 nan 0.000 0.411