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 1zz3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AIGYVWNTLY GWVDTGTGSL AAANLTARMQ PISHHLAHPD TKRRFHELVC DATA SEQUENCE ASGQIEHLTP IAAVAATDAD ILRAHSAAHL ENMKRVSNLP TGGDTGDGIT DATA SEQUENCE MMGNGGLEIA RLSAGGAVEL TRRVATGELS AGYALVNPPG HHAPHNAAMG DATA SEQUENCE FCIFNNTSVA AGYARAVLGM ERVAILDWDV HHGNGTQDIW WNDPSVLTIS DATA SEQUENCE LHQHLCFPPD SGYSTERGAG NGHGYNINVP LPPGSGNAAY LHAMDQVVLP DATA SEQUENCE ALRAYRPQLI IVGSGFDASM LDPLARMMVT ADGFRQMARR TIDCAADICD DATA SEQUENCE GRIVFVQEGG YSPHYLPFCG LAVIEELTGV RSLPDPYHEF LAGMGGNTLL DATA SEQUENCE DAERAAIEEI VPLLADI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.639 177.584 0.092 0.000 1.274 2 A CA 0.000 52.082 52.037 0.075 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 I N 2.737 123.371 120.570 0.106 0.000 2.355 3 I HA 0.460 4.628 4.170 -0.003 0.000 0.288 3 I C 1.080 177.292 176.117 0.158 0.000 0.999 3 I CA -0.203 61.177 61.300 0.134 0.000 1.163 3 I CB 0.796 38.876 38.000 0.133 0.000 1.316 3 I HN 0.843 nan 8.210 nan 0.000 0.454 4 G N 5.711 114.613 108.800 0.170 0.000 2.503 4 G HA2 0.274 4.232 3.960 -0.003 0.000 0.257 4 G HA3 0.274 4.232 3.960 -0.003 0.000 0.257 4 G C -1.508 173.565 174.900 0.288 0.000 1.214 4 G CA 0.009 45.219 45.100 0.184 0.000 0.839 4 G HN 0.543 nan 8.290 nan 0.000 0.559 5 Y N 1.188 121.561 120.300 0.122 0.000 2.401 5 Y HA 0.486 5.034 4.550 -0.002 0.000 0.330 5 Y C -1.089 174.903 175.900 0.152 0.000 1.071 5 Y CA -0.970 57.222 58.100 0.154 0.000 1.049 5 Y CB 1.899 40.433 38.460 0.125 0.000 1.239 5 Y HN 0.459 nan 8.280 nan 0.000 0.437 6 V N 6.657 126.363 119.914 -0.346 0.000 2.409 6 V HA 0.367 4.485 4.120 -0.003 0.000 0.291 6 V C -1.053 174.841 176.094 -0.333 0.000 1.020 6 V CA -0.746 61.404 62.300 -0.249 0.000 0.848 6 V CB 1.543 33.338 31.823 -0.047 0.000 0.990 6 V HN 0.821 nan 8.190 nan 0.000 0.430 7 W N 5.590 126.605 121.300 -0.475 0.000 3.097 7 W HA 0.535 5.194 4.660 -0.002 0.000 0.335 7 W C -1.635 174.566 176.519 -0.530 0.000 1.114 7 W CA -0.669 56.428 57.345 -0.414 0.000 1.231 7 W CB 2.168 31.240 29.460 -0.647 0.000 1.388 7 W HN 0.657 nan 8.180 nan 0.000 0.485 8 N N 2.140 119.812 118.700 -1.713 0.000 2.321 8 N HA 0.251 4.989 4.740 -0.003 0.000 0.299 8 N C 0.842 175.311 175.510 -1.736 0.000 1.048 8 N CA -0.128 51.992 53.050 -1.551 0.000 0.836 8 N CB 2.176 39.655 38.487 -1.680 0.000 1.269 8 N HN 0.269 nan 8.380 nan 0.000 0.486 9 T N 2.327 116.288 114.554 -0.989 0.000 2.714 9 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 9 T C 1.565 175.769 174.700 -0.826 0.000 1.036 9 T CA 1.347 63.043 62.100 -0.674 0.000 1.148 9 T CB -0.272 68.290 68.868 -0.510 0.000 0.856 9 T HN 0.485 nan 8.240 nan 0.000 0.462 10 L N -0.376 120.306 121.223 -0.901 0.000 2.275 10 L HA -0.047 4.291 4.340 -0.003 0.000 0.215 10 L C 2.312 178.993 176.870 -0.314 0.000 1.119 10 L CA 0.809 55.253 54.840 -0.661 0.000 0.790 10 L CB -0.649 41.109 42.059 -0.501 0.000 0.919 10 L HN 0.259 nan 8.230 nan 0.000 0.443 11 Y N 0.541 120.465 120.300 -0.625 0.000 2.241 11 Y HA -0.174 4.374 4.550 -0.003 0.000 0.286 11 Y C 2.501 178.257 175.900 -0.240 0.000 1.166 11 Y CA 0.918 58.680 58.100 -0.564 0.000 1.203 11 Y CB -1.437 36.392 38.460 -1.052 0.000 0.977 11 Y HN 0.123 nan 8.280 nan 0.000 0.529 12 G N -2.679 106.151 108.800 0.049 0.000 2.920 12 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.208 12 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.208 12 G C 0.599 175.781 174.900 0.469 0.000 1.159 12 G CA -0.009 45.352 45.100 0.435 0.000 0.784 12 G HN 0.329 nan 8.290 nan 0.000 0.535 13 W N 0.362 121.650 121.300 -0.019 0.000 3.127 13 W HA 0.413 5.070 4.660 -0.005 0.000 0.344 13 W C 0.408 176.877 176.519 -0.083 0.000 1.151 13 W CA -1.505 55.812 57.345 -0.047 0.000 1.765 13 W CB -0.411 29.017 29.460 -0.053 0.000 1.085 13 W HN -0.215 nan 8.180 nan 0.000 0.596 14 V N 2.688 122.669 119.914 0.112 0.000 2.584 14 V HA -0.142 3.976 4.120 -0.003 0.000 0.303 14 V C 0.416 176.456 176.094 -0.091 0.000 1.035 14 V CA 0.549 62.849 62.300 0.000 0.000 1.172 14 V CB 0.216 32.019 31.823 -0.033 0.000 0.896 14 V HN -0.110 nan 8.190 nan 0.000 0.486 15 D N 4.034 124.380 120.400 -0.089 0.000 2.380 15 D HA 0.165 4.803 4.640 -0.003 0.000 0.230 15 D C 1.112 177.303 176.300 -0.181 0.000 1.154 15 D CA -0.079 53.842 54.000 -0.132 0.000 0.859 15 D CB 1.370 42.117 40.800 -0.088 0.000 1.045 15 D HN 0.732 nan 8.370 nan 0.000 0.495 16 T N 0.723 115.124 114.554 -0.255 0.000 3.144 16 T HA 0.453 4.802 4.350 -0.003 0.000 0.249 16 T C 1.128 175.655 174.700 -0.289 0.000 1.089 16 T CA 0.160 62.032 62.100 -0.379 0.000 0.989 16 T CB -0.051 68.504 68.868 -0.522 0.000 0.992 16 T HN 0.567 nan 8.240 nan 0.000 0.540 17 G N 1.769 110.481 108.800 -0.146 0.000 2.584 17 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.229 17 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.229 17 G C 0.522 175.418 174.900 -0.007 0.000 1.320 17 G CA 0.397 45.457 45.100 -0.067 0.000 0.891 17 G HN 1.027 nan 8.290 nan 0.000 0.573 18 T N -1.642 112.929 114.554 0.027 0.000 3.084 18 T HA 0.612 4.961 4.350 -0.003 0.000 0.270 18 T C 1.153 175.897 174.700 0.074 0.000 1.008 18 T CA 1.190 63.317 62.100 0.044 0.000 0.900 18 T CB 0.609 69.490 68.868 0.021 0.000 1.084 18 T HN 1.879 nan 8.240 nan 0.000 0.538 19 G N 0.515 109.387 108.800 0.121 0.000 2.535 19 G HA2 0.483 4.441 3.960 -0.003 0.000 0.303 19 G HA3 0.483 4.441 3.960 -0.003 0.000 0.303 19 G C 0.542 175.512 174.900 0.116 0.000 1.237 19 G CA -0.439 44.735 45.100 0.123 0.000 0.986 19 G HN 0.175 nan 8.290 nan 0.000 0.494 20 S N -1.073 114.615 115.700 -0.020 0.000 2.439 20 S HA 0.079 4.547 4.470 -0.003 0.000 0.224 20 S C 1.172 175.433 174.600 -0.565 0.000 1.029 20 S CA 0.792 58.876 58.200 -0.193 0.000 0.946 20 S CB -0.005 63.135 63.200 -0.101 0.000 0.797 20 S HN 0.386 nan 8.310 nan 0.000 0.504 21 L N -0.982 120.058 121.223 -0.304 0.000 1.848 21 L HA 0.556 4.894 4.340 -0.003 0.000 0.113 21 L C 0.170 177.151 176.870 0.186 0.000 1.456 21 L CA 0.644 55.389 54.840 -0.158 0.000 1.065 21 L CB -0.681 41.321 42.059 -0.096 0.000 2.149 21 L HN 0.095 nan 8.230 nan 0.000 0.462 22 A N 0.888 123.763 122.820 0.093 0.000 2.280 22 A HA 0.755 5.073 4.320 -0.003 0.000 0.268 22 A C 0.377 178.025 177.584 0.105 0.000 1.111 22 A CA 0.127 52.225 52.037 0.102 0.000 0.814 22 A CB -0.386 18.646 19.000 0.053 0.000 1.093 22 A HN 0.629 nan 8.150 nan 0.000 0.498 23 A N -0.476 122.392 122.820 0.080 0.000 2.448 23 A HA 0.509 4.828 4.320 -0.003 0.000 0.239 23 A C 0.930 178.544 177.584 0.049 0.000 1.080 23 A CA 0.230 52.306 52.037 0.065 0.000 0.779 23 A CB -0.632 18.392 19.000 0.040 0.000 1.026 23 A HN 2.245 nan 8.150 nan 0.000 0.499 24 A N 1.329 124.176 122.820 0.044 0.000 2.520 24 A HA 0.417 4.736 4.320 -0.003 0.000 0.235 24 A C 0.488 178.086 177.584 0.023 0.000 1.065 24 A CA 0.222 52.277 52.037 0.031 0.000 0.764 24 A CB -0.084 18.933 19.000 0.028 0.000 1.002 24 A HN 0.943 nan 8.150 nan 0.000 0.502 25 N N 1.810 120.521 118.700 0.018 0.000 2.542 25 N HA 0.137 4.875 4.740 -0.003 0.000 0.288 25 N C -0.230 175.287 175.510 0.012 0.000 1.115 25 N CA -0.568 52.491 53.050 0.015 0.000 0.924 25 N CB 1.391 39.887 38.487 0.015 0.000 1.526 25 N HN 0.423 nan 8.380 nan 0.000 0.515 26 L N 4.223 125.452 121.223 0.010 0.000 2.156 26 L HA 0.024 4.362 4.340 -0.003 0.000 0.208 26 L C 2.419 179.294 176.870 0.008 0.000 1.095 26 L CA 2.202 57.047 54.840 0.009 0.000 0.770 26 L CB -0.663 41.401 42.059 0.008 0.000 0.914 26 L HN 0.789 nan 8.230 nan 0.000 0.439 27 T N -3.302 111.256 114.554 0.008 0.000 2.821 27 T HA -0.072 4.277 4.350 -0.003 0.000 0.267 27 T C 1.805 176.510 174.700 0.008 0.000 1.046 27 T CA 0.856 62.960 62.100 0.007 0.000 1.139 27 T CB -0.723 68.149 68.868 0.006 0.000 0.871 27 T HN 0.290 nan 8.240 nan 0.000 0.454 28 A N 1.209 124.034 122.820 0.009 0.000 2.209 28 A HA 0.184 4.502 4.320 -0.003 0.000 0.212 28 A C 1.191 178.781 177.584 0.009 0.000 1.158 28 A CA 0.181 52.224 52.037 0.009 0.000 0.742 28 A CB -0.467 18.539 19.000 0.010 0.000 0.790 28 A HN 0.389 nan 8.150 nan 0.000 0.472 29 R N -1.881 118.625 120.500 0.009 0.000 3.525 29 R HA -0.170 4.168 4.340 -0.003 0.000 0.276 29 R C -0.536 175.770 176.300 0.010 0.000 1.116 29 R CA 1.010 57.115 56.100 0.010 0.000 0.745 29 R CB -2.717 27.588 30.300 0.009 0.000 1.185 29 R HN 0.647 nan 8.270 nan 0.000 0.454 30 M N 1.151 120.758 119.600 0.011 0.000 2.319 30 M HA 0.100 4.579 4.480 -0.003 0.000 0.343 30 M C 0.991 177.300 176.300 0.014 0.000 1.364 30 M CA 0.297 55.604 55.300 0.012 0.000 1.292 30 M CB 0.942 33.549 32.600 0.013 0.000 1.432 30 M HN 0.058 nan 8.290 nan 0.000 0.448 31 Q N 4.671 124.480 119.800 0.014 0.000 2.364 31 Q HA 0.242 4.581 4.340 -0.003 0.000 0.267 31 Q C -2.230 173.782 176.000 0.020 0.000 0.999 31 Q CA -1.376 54.437 55.803 0.016 0.000 0.886 31 Q CB 0.737 29.485 28.738 0.016 0.000 1.243 31 Q HN 0.302 nan 8.270 nan 0.000 0.415 32 P HA 0.185 nan 4.420 nan 0.000 0.270 32 P C -1.004 176.315 177.300 0.032 0.000 1.223 32 P CA 0.005 63.121 63.100 0.027 0.000 0.785 32 P CB 0.564 32.277 31.700 0.022 0.000 0.923 33 I N -0.411 120.185 120.570 0.042 0.000 2.913 33 I HA 0.160 4.328 4.170 -0.003 0.000 0.302 33 I C 0.829 176.983 176.117 0.061 0.000 1.246 33 I CA -0.422 60.910 61.300 0.053 0.000 1.010 33 I CB 2.089 40.123 38.000 0.056 0.000 1.259 33 I HN 0.161 nan 8.210 nan 0.000 0.434 34 S N 2.878 118.621 115.700 0.073 0.000 2.387 34 S HA 0.042 4.510 4.470 -0.003 0.000 0.226 34 S C 0.373 174.915 174.600 -0.096 0.000 1.026 34 S CA 0.894 59.107 58.200 0.022 0.000 0.972 34 S CB -0.206 63.047 63.200 0.088 0.000 0.814 34 S HN 0.503 nan 8.310 nan 0.000 0.477 35 H N 1.039 120.116 119.070 0.010 0.000 2.725 35 H HA 0.200 4.754 4.556 -0.003 0.000 0.283 35 H C -0.171 175.232 175.328 0.125 0.000 1.110 35 H CA -0.496 55.565 56.048 0.021 0.000 1.289 35 H CB 0.331 29.996 29.762 -0.162 0.000 1.400 35 H HN 0.307 nan 8.280 nan 0.000 0.493 36 H N 3.124 122.285 119.070 0.151 0.000 2.998 36 H HA -0.082 4.472 4.556 -0.003 0.000 0.353 36 H C 0.993 176.378 175.328 0.095 0.000 1.099 36 H CA 0.326 56.419 56.048 0.073 0.000 1.393 36 H CB 1.092 30.854 29.762 0.000 0.000 1.343 36 H HN 0.653 nan 8.280 nan 0.000 0.609 37 L N 3.168 124.223 121.223 -0.279 0.000 2.089 37 L HA -0.238 4.100 4.340 -0.003 0.000 0.213 37 L C 2.291 179.285 176.870 0.208 0.000 1.079 37 L CA 1.835 56.631 54.840 -0.073 0.000 0.758 37 L CB -0.377 41.528 42.059 -0.257 0.000 0.891 37 L HN 0.677 nan 8.230 nan 0.000 0.433 38 A N -2.480 120.518 122.820 0.297 0.000 2.415 38 A HA 0.009 4.327 4.320 -0.003 0.000 0.248 38 A C 0.636 178.335 177.584 0.191 0.000 1.299 38 A CA -0.338 51.831 52.037 0.220 0.000 0.899 38 A CB -0.729 17.947 19.000 -0.540 0.000 0.997 38 A HN 0.316 nan 8.150 nan 0.000 0.506 39 H N 1.709 120.894 119.070 0.192 0.000 3.064 39 H HA 0.009 4.563 4.556 -0.003 0.000 0.329 39 H C -1.446 173.970 175.328 0.146 0.000 1.020 39 H CA -0.356 55.771 56.048 0.132 0.000 1.402 39 H CB 1.129 31.016 29.762 0.209 0.000 1.379 39 H HN 0.157 nan 8.280 nan 0.000 0.594 40 P HA -0.114 nan 4.420 nan 0.000 0.228 40 P C 0.736 178.234 177.300 0.329 0.000 1.151 40 P CA 0.718 63.895 63.100 0.128 0.000 0.770 40 P CB 0.392 32.127 31.700 0.057 0.000 0.786 41 D N -0.335 120.403 120.400 0.563 0.000 2.182 41 D HA -0.112 4.526 4.640 -0.003 0.000 0.201 41 D C 1.881 178.330 176.300 0.248 0.000 0.986 41 D CA 1.343 55.593 54.000 0.417 0.000 0.847 41 D CB -0.835 40.204 40.800 0.398 0.000 0.942 41 D HN 0.143 nan 8.370 nan 0.000 0.467 42 T N 0.561 115.254 114.554 0.231 0.000 2.652 42 T HA -0.152 4.197 4.350 -0.003 0.000 0.267 42 T C 1.891 176.686 174.700 0.159 0.000 1.039 42 T CA 1.295 63.478 62.100 0.138 0.000 1.153 42 T CB -0.084 68.857 68.868 0.122 0.000 0.863 42 T HN 0.182 nan 8.240 nan 0.000 0.428 43 K N 0.434 120.970 120.400 0.227 0.000 2.097 43 K HA 0.029 4.347 4.320 -0.003 0.000 0.205 43 K C 2.523 179.227 176.600 0.175 0.000 1.050 43 K CA 0.723 57.188 56.287 0.295 0.000 0.938 43 K CB -0.095 32.625 32.500 0.366 0.000 0.718 43 K HN 0.151 nan 8.250 nan 0.000 0.442 44 R N 1.334 121.956 120.500 0.203 0.000 2.096 44 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 44 R C 2.058 178.308 176.300 -0.084 0.000 1.127 44 R CA 1.356 57.452 56.100 -0.007 0.000 0.968 44 R CB 0.044 30.497 30.300 0.255 0.000 0.861 44 R HN 0.079 nan 8.270 nan 0.000 0.440 45 R N -0.556 119.955 120.500 0.018 0.000 2.096 45 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 45 R C 2.179 178.451 176.300 -0.046 0.000 1.127 45 R CA 1.754 57.839 56.100 -0.025 0.000 0.968 45 R CB -0.417 29.877 30.300 -0.011 0.000 0.861 45 R HN 0.331 nan 8.270 nan 0.000 0.440 46 F N 0.893 120.723 119.950 -0.201 0.000 2.075 46 F HA -0.310 4.215 4.527 -0.004 0.000 0.297 46 F C 2.674 178.316 175.800 -0.264 0.000 1.113 46 F CA 1.533 59.385 58.000 -0.247 0.000 1.218 46 F CB -0.222 38.683 39.000 -0.159 0.000 0.984 46 F HN 0.177 nan 8.300 nan 0.000 0.472 47 H N 0.617 119.395 119.070 -0.486 0.000 2.352 47 H HA -0.193 4.362 4.556 -0.002 0.000 0.299 47 H C 1.860 176.933 175.328 -0.424 0.000 1.097 47 H CA 2.228 57.876 56.048 -0.667 0.000 1.311 47 H CB -0.256 28.645 29.762 -1.435 0.000 1.377 47 H HN 0.469 nan 8.280 nan 0.000 0.504 48 E N 0.046 119.956 120.200 -0.485 0.000 2.150 48 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 48 E C 2.331 178.736 176.600 -0.324 0.000 0.985 48 E CA 0.555 56.711 56.400 -0.407 0.000 0.814 48 E CB 0.064 29.647 29.700 -0.195 0.000 0.752 48 E HN 0.286 nan 8.360 nan 0.000 0.466 49 L N 0.617 121.679 121.223 -0.268 0.000 2.109 49 L HA -0.115 4.223 4.340 -0.003 0.000 0.207 49 L C 2.159 178.881 176.870 -0.246 0.000 1.086 49 L CA 1.164 55.857 54.840 -0.246 0.000 0.760 49 L CB -0.241 41.629 42.059 -0.315 0.000 0.910 49 L HN -0.091 nan 8.230 nan 0.000 0.437 50 V N -0.941 118.801 119.914 -0.286 0.000 2.324 50 V HA -0.401 3.718 4.120 -0.003 0.000 0.250 50 V C 2.587 178.471 176.094 -0.350 0.000 1.060 50 V CA 2.054 64.147 62.300 -0.346 0.000 1.042 50 V CB -0.913 30.587 31.823 -0.539 0.000 0.650 50 V HN 0.637 nan 8.190 nan 0.000 0.450 51 C N -0.156 118.899 119.300 -0.408 0.000 2.489 51 C HA 0.065 4.524 4.460 -0.003 0.000 0.279 51 C C 3.060 177.932 174.990 -0.198 0.000 1.266 51 C CA 0.573 59.406 59.018 -0.309 0.000 1.707 51 C CB -1.248 26.277 27.740 -0.360 0.000 2.059 51 C HN 0.619 nan 8.230 nan 0.000 0.481 52 A N 1.310 124.019 122.820 -0.185 0.000 1.969 52 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 52 A C 2.234 179.768 177.584 -0.084 0.000 1.169 52 A CA 1.939 53.906 52.037 -0.116 0.000 0.635 52 A CB -0.741 18.198 19.000 -0.101 0.000 0.810 52 A HN 0.705 nan 8.150 nan 0.000 0.445 53 S N -1.603 114.039 115.700 -0.095 0.000 2.474 53 S HA 0.263 4.731 4.470 -0.003 0.000 0.235 53 S C 1.605 176.182 174.600 -0.039 0.000 0.997 53 S CA 1.279 59.445 58.200 -0.056 0.000 0.949 53 S CB -0.553 62.607 63.200 -0.067 0.000 0.766 53 S HN 1.915 nan 8.310 nan 0.000 0.517 54 G N 0.661 109.423 108.800 -0.063 0.000 2.179 54 G HA2 -0.300 3.659 3.960 -0.003 0.000 0.260 54 G HA3 -0.300 3.659 3.960 -0.003 0.000 0.260 54 G C 0.861 175.761 174.900 -0.000 0.000 0.977 54 G CA 0.405 45.480 45.100 -0.042 0.000 0.641 54 G HN 0.423 nan 8.290 nan 0.000 0.533 55 Q N -0.383 119.405 119.800 -0.020 0.000 2.181 55 Q HA -0.064 4.275 4.340 -0.003 0.000 0.205 55 Q C 2.593 178.555 176.000 -0.064 0.000 0.980 55 Q CA 1.565 57.375 55.803 0.012 0.000 0.862 55 Q CB -0.243 28.431 28.738 -0.107 0.000 0.905 55 Q HN 0.751 nan 8.270 nan 0.000 0.429 56 I N 1.565 122.029 120.570 -0.177 0.000 2.335 56 I HA -0.239 3.929 4.170 -0.003 0.000 0.251 56 I C 1.523 177.553 176.117 -0.144 0.000 1.129 56 I CA 1.412 62.586 61.300 -0.209 0.000 1.402 56 I CB -0.086 37.794 38.000 -0.200 0.000 1.069 56 I HN 0.170 nan 8.210 nan 0.000 0.424 57 E N -0.872 119.214 120.200 -0.190 0.000 2.338 57 E HA -0.171 4.177 4.350 -0.003 0.000 0.197 57 E C 1.190 177.541 176.600 -0.415 0.000 1.007 57 E CA 0.836 57.053 56.400 -0.305 0.000 0.849 57 E CB -0.151 29.310 29.700 -0.399 0.000 0.774 57 E HN 0.650 nan 8.360 nan 0.000 0.506 58 H N -0.778 118.263 119.070 -0.049 0.000 2.586 58 H HA 0.230 4.785 4.556 -0.001 0.000 0.273 58 H C 0.275 175.593 175.328 -0.017 0.000 0.997 58 H CA 0.137 56.168 56.048 -0.028 0.000 1.177 58 H CB 0.593 30.336 29.762 -0.031 0.000 1.471 58 H HN 0.050 nan 8.280 nan 0.000 0.538 59 L N 0.781 122.026 121.223 0.036 0.000 2.334 59 L HA 0.324 4.662 4.340 -0.003 0.000 0.270 59 L C 0.243 177.156 176.870 0.072 0.000 1.018 59 L CA -0.642 54.231 54.840 0.055 0.000 0.811 59 L CB 1.928 43.981 42.059 -0.011 0.000 1.271 59 L HN -0.143 nan 8.230 nan 0.000 0.443 60 T N 2.307 116.928 114.554 0.112 0.000 2.832 60 T HA 0.303 4.651 4.350 -0.003 0.000 0.313 60 T C -2.473 172.315 174.700 0.147 0.000 1.035 60 T CA -1.197 60.966 62.100 0.105 0.000 0.950 60 T CB 0.900 69.822 68.868 0.090 0.000 0.984 60 T HN 0.222 nan 8.240 nan 0.000 0.486 61 P HA 0.216 nan 4.420 nan 0.000 0.267 61 P C -0.677 176.684 177.300 0.101 0.000 1.205 61 P CA -0.348 62.856 63.100 0.173 0.000 0.765 61 P CB 0.408 32.198 31.700 0.150 0.000 0.828 62 I N 2.581 123.200 120.570 0.081 0.000 2.418 62 I HA 0.375 4.543 4.170 -0.003 0.000 0.287 62 I C 0.457 176.567 176.117 -0.012 0.000 1.008 62 I CA -1.406 59.913 61.300 0.032 0.000 1.104 62 I CB 1.196 39.218 38.000 0.037 0.000 1.264 62 I HN 0.298 nan 8.210 nan 0.000 0.438 63 A N 5.238 128.039 122.820 -0.032 0.000 2.440 63 A HA 0.624 4.942 4.320 -0.003 0.000 0.251 63 A C 0.621 178.153 177.584 -0.088 0.000 1.089 63 A CA -0.278 51.713 52.037 -0.076 0.000 0.779 63 A CB 0.254 19.210 19.000 -0.073 0.000 1.022 63 A HN 0.879 nan 8.150 nan 0.000 0.492 64 A N 2.343 125.085 122.820 -0.130 0.000 2.462 64 A HA 0.503 4.822 4.320 -0.003 0.000 0.243 64 A C 0.078 177.597 177.584 -0.108 0.000 1.076 64 A CA -0.059 51.913 52.037 -0.108 0.000 0.773 64 A CB 0.035 18.954 19.000 -0.134 0.000 1.010 64 A HN 1.073 nan 8.150 nan 0.000 0.493 65 V N 1.760 121.622 119.914 -0.086 0.000 2.628 65 V HA 0.562 4.680 4.120 -0.003 0.000 0.306 65 V C 0.768 176.818 176.094 -0.073 0.000 1.045 65 V CA -0.385 61.866 62.300 -0.083 0.000 0.905 65 V CB 1.569 33.345 31.823 -0.078 0.000 0.997 65 V HN 1.212 nan 8.190 nan 0.000 0.436 66 A N 3.684 126.463 122.820 -0.067 0.000 2.522 66 A HA 0.570 4.888 4.320 -0.003 0.000 0.256 66 A C 0.828 178.379 177.584 -0.054 0.000 1.086 66 A CA 0.397 52.402 52.037 -0.052 0.000 0.763 66 A CB -0.211 18.759 19.000 -0.050 0.000 1.024 66 A HN 1.474 nan 8.150 nan 0.000 0.502 67 A N 3.881 126.668 122.820 -0.054 0.000 2.546 67 A HA 0.467 4.786 4.320 -0.003 0.000 0.243 67 A C 1.130 178.666 177.584 -0.080 0.000 1.063 67 A CA 0.558 52.551 52.037 -0.074 0.000 0.757 67 A CB -0.466 18.480 19.000 -0.090 0.000 0.991 67 A HN 1.533 nan 8.150 nan 0.000 0.503 68 T N 0.358 114.874 114.554 -0.064 0.000 2.788 68 T HA 0.238 4.586 4.350 -0.003 0.000 0.287 68 T C 0.541 175.189 174.700 -0.086 0.000 1.007 68 T CA 0.113 62.179 62.100 -0.056 0.000 1.005 68 T CB 0.540 69.394 68.868 -0.024 0.000 1.012 68 T HN 0.535 nan 8.240 nan 0.000 0.530 69 D N 1.072 121.427 120.400 -0.076 0.000 2.133 69 D HA -0.113 4.525 4.640 -0.003 0.000 0.195 69 D C 2.319 178.579 176.300 -0.067 0.000 0.997 69 D CA 1.913 55.861 54.000 -0.087 0.000 0.840 69 D CB -0.820 39.947 40.800 -0.055 0.000 0.947 69 D HN 0.758 nan 8.370 nan 0.000 0.452 70 A N 0.890 123.691 122.820 -0.032 0.000 1.902 70 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 70 A C 1.843 179.431 177.584 0.006 0.000 1.181 70 A CA 1.740 53.773 52.037 -0.005 0.000 0.623 70 A CB -0.400 18.607 19.000 0.012 0.000 0.818 70 A HN 0.055 nan 8.150 nan 0.000 0.443 71 D N 0.078 120.480 120.400 0.004 0.000 2.097 71 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 71 D C 1.891 178.181 176.300 -0.016 0.000 0.989 71 D CA 1.116 55.133 54.000 0.029 0.000 0.827 71 D CB -0.250 40.552 40.800 0.003 0.000 0.966 71 D HN 0.326 nan 8.370 nan 0.000 0.456 72 I N 0.778 121.281 120.570 -0.113 0.000 2.252 72 I HA -0.154 4.014 4.170 -0.003 0.000 0.245 72 I C 2.428 178.511 176.117 -0.056 0.000 1.102 72 I CA 0.648 61.833 61.300 -0.192 0.000 1.385 72 I CB -0.998 36.687 38.000 -0.525 0.000 1.064 72 I HN 0.049 nan 8.210 nan 0.000 0.414 73 L N 0.147 121.341 121.223 -0.049 0.000 2.456 73 L HA -0.113 4.225 4.340 -0.003 0.000 0.224 73 L C 2.471 179.351 176.870 0.017 0.000 1.148 73 L CA 0.584 55.420 54.840 -0.007 0.000 0.825 73 L CB -0.457 41.599 42.059 -0.006 0.000 0.937 73 L HN 0.212 nan 8.230 nan 0.000 0.450 74 R N -0.315 120.197 120.500 0.020 0.000 2.189 74 R HA -0.015 4.323 4.340 -0.003 0.000 0.218 74 R C 1.926 178.210 176.300 -0.028 0.000 1.074 74 R CA 1.068 57.190 56.100 0.037 0.000 0.991 74 R CB -0.031 30.324 30.300 0.092 0.000 0.883 74 R HN 0.329 nan 8.270 nan 0.000 0.457 75 A N -0.418 122.346 122.820 -0.092 0.000 2.138 75 A HA 0.174 4.492 4.320 -0.003 0.000 0.203 75 A C 0.282 177.595 177.584 -0.451 0.000 1.286 75 A CA 0.020 51.862 52.037 -0.325 0.000 0.929 75 A CB 0.381 19.173 19.000 -0.346 0.000 0.975 75 A HN 0.100 nan 8.150 nan 0.000 0.480 76 H N -0.184 118.824 119.070 -0.104 0.000 2.855 76 H HA 0.473 5.027 4.556 -0.003 0.000 0.363 76 H C -0.167 174.820 175.328 -0.568 0.000 1.185 76 H CA -0.028 55.803 56.048 -0.363 0.000 1.174 76 H CB 1.666 31.432 29.762 0.005 0.000 1.857 76 H HN 0.316 nan 8.280 nan 0.000 0.565 77 S N -0.135 115.214 115.700 -0.585 0.000 2.603 77 S HA 0.306 4.774 4.470 -0.003 0.000 0.268 77 S C 1.355 175.936 174.600 -0.032 0.000 1.317 77 S CA -0.168 57.873 58.200 -0.265 0.000 1.012 77 S CB 1.372 64.475 63.200 -0.161 0.000 0.926 77 S HN 0.749 nan 8.310 nan 0.000 0.539 78 A N 2.317 125.138 122.820 0.002 0.000 1.908 78 A HA 0.076 4.394 4.320 -0.003 0.000 0.218 78 A C 2.398 179.993 177.584 0.018 0.000 1.181 78 A CA 1.938 53.981 52.037 0.011 0.000 0.627 78 A CB -1.683 17.326 19.000 0.015 0.000 0.818 78 A HN 1.396 nan 8.150 nan 0.000 0.445 79 A N -1.425 121.413 122.820 0.031 0.000 1.933 79 A HA -0.205 4.114 4.320 -0.003 0.000 0.218 79 A C 2.114 179.738 177.584 0.068 0.000 1.175 79 A CA 1.707 53.768 52.037 0.040 0.000 0.628 79 A CB -0.940 18.085 19.000 0.042 0.000 0.814 79 A HN 0.802 nan 8.150 nan 0.000 0.444 80 H N -0.558 118.503 119.070 -0.014 0.000 2.326 80 H HA -0.048 4.506 4.556 -0.003 0.000 0.301 80 H C 2.075 177.432 175.328 0.047 0.000 1.081 80 H CA 1.472 57.518 56.048 -0.004 0.000 1.334 80 H CB -0.161 29.591 29.762 -0.017 0.000 1.385 80 H HN 0.396 nan 8.280 nan 0.000 0.504 81 L N 0.831 122.028 121.223 -0.044 0.000 1.990 81 L HA -0.227 4.111 4.340 -0.003 0.000 0.213 81 L C 2.638 179.476 176.870 -0.054 0.000 1.072 81 L CA 2.080 56.890 54.840 -0.050 0.000 0.755 81 L CB -0.380 41.655 42.059 -0.040 0.000 0.889 81 L HN 0.324 nan 8.230 nan 0.000 0.432 82 E N 0.427 120.607 120.200 -0.034 0.000 2.085 82 E HA -0.287 4.062 4.350 -0.003 0.000 0.194 82 E C 1.830 178.407 176.600 -0.039 0.000 0.994 82 E CA 1.832 58.216 56.400 -0.026 0.000 0.801 82 E CB -0.269 29.425 29.700 -0.010 0.000 0.743 82 E HN 0.406 nan 8.360 nan 0.000 0.453 83 N N -0.982 117.689 118.700 -0.048 0.000 2.166 83 N HA -0.115 4.624 4.740 -0.003 0.000 0.186 83 N C 1.457 176.912 175.510 -0.092 0.000 1.019 83 N CA 1.357 54.378 53.050 -0.048 0.000 0.856 83 N CB -0.040 38.445 38.487 -0.004 0.000 0.993 83 N HN 0.156 nan 8.380 nan 0.000 0.426 84 M N 0.512 120.008 119.600 -0.173 0.000 2.200 84 M HA -0.027 4.452 4.480 -0.003 0.000 0.265 84 M C 1.715 177.958 176.300 -0.094 0.000 1.066 84 M CA 1.111 56.294 55.300 -0.196 0.000 1.127 84 M CB -0.748 31.640 32.600 -0.353 0.000 1.379 84 M HN 0.150 nan 8.290 nan 0.000 0.420 85 K N -0.207 120.162 120.400 -0.052 0.000 2.032 85 K HA -0.188 4.130 4.320 -0.003 0.000 0.209 85 K C 2.211 178.793 176.600 -0.031 0.000 1.048 85 K CA 1.352 57.623 56.287 -0.027 0.000 0.927 85 K CB -0.315 32.175 32.500 -0.017 0.000 0.712 85 K HN 0.252 nan 8.250 nan 0.000 0.441 86 R N 0.941 121.420 120.500 -0.034 0.000 2.096 86 R HA -0.158 4.180 4.340 -0.003 0.000 0.240 86 R C 2.198 178.480 176.300 -0.030 0.000 1.139 86 R CA 1.633 57.717 56.100 -0.027 0.000 0.952 86 R CB -0.235 30.051 30.300 -0.024 0.000 0.854 86 R HN 0.024 nan 8.270 nan 0.000 0.436 87 V N -0.271 119.618 119.914 -0.041 0.000 2.427 87 V HA -0.178 3.940 4.120 -0.003 0.000 0.248 87 V C 2.278 178.348 176.094 -0.039 0.000 1.051 87 V CA 1.955 64.231 62.300 -0.040 0.000 1.048 87 V CB -0.256 31.537 31.823 -0.051 0.000 0.666 87 V HN 0.390 nan 8.190 nan 0.000 0.456 88 S N -0.184 115.490 115.700 -0.044 0.000 2.406 88 S HA -0.130 4.338 4.470 -0.003 0.000 0.228 88 S C 1.691 176.277 174.600 -0.024 0.000 1.020 88 S CA 1.585 59.764 58.200 -0.036 0.000 0.965 88 S CB -0.481 62.698 63.200 -0.035 0.000 0.798 88 S HN 0.721 nan 8.310 nan 0.000 0.488 89 N N 0.038 118.725 118.700 -0.022 0.000 2.336 89 N HA 0.135 4.873 4.740 -0.003 0.000 0.189 89 N C -0.926 174.575 175.510 -0.015 0.000 1.113 89 N CA -0.301 52.740 53.050 -0.016 0.000 0.858 89 N CB 0.131 38.609 38.487 -0.015 0.000 0.970 89 N HN 0.214 nan 8.380 nan 0.000 0.471 90 L N 1.701 122.914 121.223 -0.017 0.000 2.513 90 L HA 0.081 4.420 4.340 -0.003 0.000 0.272 90 L C -1.352 175.510 176.870 -0.014 0.000 1.187 90 L CA -1.243 53.588 54.840 -0.015 0.000 0.895 90 L CB 0.533 42.582 42.059 -0.017 0.000 1.147 90 L HN -0.068 nan 8.230 nan 0.000 0.483 91 P HA -0.171 nan 4.420 nan 0.000 0.219 91 P C 0.834 178.128 177.300 -0.011 0.000 1.145 91 P CA 1.631 64.725 63.100 -0.010 0.000 0.813 91 P CB 0.131 31.826 31.700 -0.009 0.000 0.771 92 T N -7.377 107.169 114.554 -0.014 0.000 3.058 92 T HA 0.535 4.883 4.350 -0.003 0.000 0.278 92 T C 1.131 175.819 174.700 -0.020 0.000 0.974 92 T CA 0.224 62.314 62.100 -0.016 0.000 0.893 92 T CB 0.148 69.007 68.868 -0.015 0.000 1.138 92 T HN 0.273 nan 8.240 nan 0.000 0.529 93 G N 1.254 110.042 108.800 -0.021 0.000 2.536 93 G HA2 0.281 4.239 3.960 -0.003 0.000 0.280 93 G HA3 0.281 4.239 3.960 -0.003 0.000 0.280 93 G C 0.393 175.277 174.900 -0.026 0.000 1.152 93 G CA 0.107 45.191 45.100 -0.026 0.000 0.970 93 G HN 2.081 nan 8.290 nan 0.000 0.549 94 G N -1.237 107.545 108.800 -0.030 0.000 2.353 94 G HA2 0.489 4.447 3.960 -0.003 0.000 0.424 94 G HA3 0.489 4.447 3.960 -0.003 0.000 0.424 94 G C -0.687 174.198 174.900 -0.026 0.000 1.320 94 G CA 0.595 45.679 45.100 -0.025 0.000 0.995 94 G HN 1.743 nan 8.290 nan 0.000 0.580 95 D N -0.755 119.636 120.400 -0.015 0.000 2.506 95 D HA 0.369 5.007 4.640 -0.003 0.000 0.234 95 D C 1.917 178.212 176.300 -0.009 0.000 1.143 95 D CA 1.321 55.317 54.000 -0.006 0.000 0.871 95 D CB 0.813 41.617 40.800 0.007 0.000 1.190 95 D HN 0.780 nan 8.370 nan 0.000 0.459 96 T N 0.085 114.635 114.554 -0.006 0.000 3.040 96 T HA 0.403 4.751 4.350 -0.003 0.000 0.250 96 T C 1.209 175.912 174.700 0.005 0.000 1.058 96 T CA 0.353 62.447 62.100 -0.010 0.000 0.988 96 T CB 0.617 69.474 68.868 -0.020 0.000 0.993 96 T HN 0.540 nan 8.240 nan 0.000 0.519 97 G N 2.167 110.971 108.800 0.007 0.000 4.203 97 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.197 97 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.197 97 G C 0.512 175.415 174.900 0.006 0.000 1.112 97 G CA 0.372 45.475 45.100 0.005 0.000 0.856 97 G HN 0.501 nan 8.290 nan 0.000 0.317 98 D N 1.242 121.649 120.400 0.011 0.000 2.340 98 D HA 0.353 4.991 4.640 -0.003 0.000 0.217 98 D C 1.757 178.072 176.300 0.025 0.000 1.081 98 D CA 0.820 54.829 54.000 0.015 0.000 0.842 98 D CB -0.158 40.653 40.800 0.018 0.000 0.934 98 D HN 1.512 nan 8.370 nan 0.000 0.511 99 G N 1.445 110.262 108.800 0.029 0.000 2.184 99 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.264 99 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.264 99 G C 0.844 175.783 174.900 0.066 0.000 0.975 99 G CA 0.591 45.714 45.100 0.038 0.000 0.642 99 G HN 0.687 nan 8.290 nan 0.000 0.536 100 I N -2.837 117.782 120.570 0.082 0.000 4.147 100 I HA 0.460 4.628 4.170 -0.003 0.000 0.329 100 I C -0.044 176.240 176.117 0.279 0.000 1.424 100 I CA 0.065 61.474 61.300 0.181 0.000 1.127 100 I CB 0.982 39.057 38.000 0.126 0.000 1.128 100 I HN -0.059 nan 8.210 nan 0.000 0.417 101 T N 4.695 119.339 114.554 0.151 0.000 3.009 101 T HA 0.534 4.882 4.350 -0.003 0.000 0.346 101 T C -0.267 174.457 174.700 0.039 0.000 1.092 101 T CA -0.431 61.752 62.100 0.139 0.000 1.080 101 T CB 1.008 69.936 68.868 0.099 0.000 1.037 101 T HN 0.314 nan 8.240 nan 0.000 0.487 102 M N 2.107 121.701 119.600 -0.009 0.000 2.472 102 M HA 0.765 5.243 4.480 -0.003 0.000 0.331 102 M C -0.856 175.406 176.300 -0.063 0.000 1.170 102 M CA -0.845 54.428 55.300 -0.045 0.000 1.009 102 M CB 1.928 34.489 32.600 -0.065 0.000 1.672 102 M HN 0.247 nan 8.290 nan 0.000 0.453 103 M N 1.243 120.806 119.600 -0.061 0.000 2.644 103 M HA 0.671 5.149 4.480 -0.003 0.000 0.316 103 M C 0.206 176.474 176.300 -0.053 0.000 1.200 103 M CA -0.637 54.624 55.300 -0.065 0.000 0.944 103 M CB 2.491 35.044 32.600 -0.077 0.000 1.691 103 M HN 1.042 nan 8.290 nan 0.000 0.471 104 G N 0.602 109.376 108.800 -0.044 0.000 2.535 104 G HA2 0.247 4.205 3.960 -0.003 0.000 0.303 104 G HA3 0.247 4.205 3.960 -0.003 0.000 0.303 104 G C -0.736 174.149 174.900 -0.025 0.000 1.237 104 G CA -0.615 44.466 45.100 -0.032 0.000 0.986 104 G HN 0.785 nan 8.290 nan 0.000 0.494 105 N N -0.746 117.944 118.700 -0.018 0.000 2.454 105 N HA 0.348 5.086 4.740 -0.003 0.000 0.260 105 N C 1.425 176.931 175.510 -0.007 0.000 1.218 105 N CA 1.491 54.534 53.050 -0.013 0.000 0.904 105 N CB 0.461 38.942 38.487 -0.009 0.000 1.065 105 N HN 1.103 nan 8.380 nan 0.000 0.462 106 G N 1.916 110.711 108.800 -0.009 0.000 2.196 106 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.268 106 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.268 106 G C 1.063 175.960 174.900 -0.006 0.000 0.975 106 G CA 0.697 45.794 45.100 -0.005 0.000 0.648 106 G HN 0.905 nan 8.290 nan 0.000 0.538 107 G N 0.200 108.992 108.800 -0.014 0.000 2.499 107 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.221 107 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.221 107 G C 1.663 176.547 174.900 -0.026 0.000 1.109 107 G CA 1.555 46.642 45.100 -0.021 0.000 0.749 107 G HN 1.069 nan 8.290 nan 0.000 0.568 108 L N 0.571 121.782 121.223 -0.021 0.000 2.191 108 L HA 0.045 4.383 4.340 -0.003 0.000 0.212 108 L C 2.461 179.354 176.870 0.038 0.000 1.103 108 L CA 2.266 57.112 54.840 0.010 0.000 0.769 108 L CB -0.423 41.650 42.059 0.022 0.000 0.908 108 L HN 0.431 nan 8.230 nan 0.000 0.438 109 E N -0.219 119.986 120.200 0.009 0.000 2.085 109 E HA -0.245 4.104 4.350 -0.003 0.000 0.194 109 E C 2.140 178.738 176.600 -0.003 0.000 0.994 109 E CA 1.938 58.334 56.400 -0.006 0.000 0.801 109 E CB -0.177 29.504 29.700 -0.031 0.000 0.743 109 E HN 0.680 nan 8.360 nan 0.000 0.453 110 I N 0.660 121.229 120.570 -0.001 0.000 2.286 110 I HA -0.182 3.987 4.170 -0.003 0.000 0.245 110 I C 2.668 178.820 176.117 0.058 0.000 1.104 110 I CA 0.799 62.110 61.300 0.018 0.000 1.397 110 I CB -0.503 37.507 38.000 0.016 0.000 1.072 110 I HN 0.125 nan 8.210 nan 0.000 0.417 111 A N 1.385 124.234 122.820 0.048 0.000 1.917 111 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 111 A C 2.453 180.171 177.584 0.223 0.000 1.182 111 A CA 1.702 53.800 52.037 0.101 0.000 0.633 111 A CB -0.641 18.356 19.000 -0.006 0.000 0.819 111 A HN 0.339 nan 8.150 nan 0.000 0.448 112 R N -0.836 119.772 120.500 0.180 0.000 2.075 112 R HA -0.007 4.331 4.340 -0.003 0.000 0.232 112 R C 2.030 178.363 176.300 0.056 0.000 1.126 112 R CA 1.382 57.543 56.100 0.101 0.000 0.963 112 R CB -0.469 29.855 30.300 0.041 0.000 0.858 112 R HN 0.516 nan 8.270 nan 0.000 0.435 113 L N -0.026 121.232 121.223 0.058 0.000 2.201 113 L HA -0.127 4.211 4.340 -0.003 0.000 0.212 113 L C 2.601 179.587 176.870 0.194 0.000 1.105 113 L CA 0.855 55.736 54.840 0.069 0.000 0.775 113 L CB -0.303 41.754 42.059 -0.004 0.000 0.913 113 L HN 0.178 nan 8.230 nan 0.000 0.440 114 S N -0.286 115.504 115.700 0.150 0.000 2.345 114 S HA -0.121 4.347 4.470 -0.003 0.000 0.219 114 S C 2.162 176.746 174.600 -0.026 0.000 1.031 114 S CA 1.180 59.342 58.200 -0.063 0.000 0.984 114 S CB -0.051 63.063 63.200 -0.143 0.000 0.874 114 S HN 0.420 nan 8.310 nan 0.000 0.451 115 A N 0.833 123.680 122.820 0.045 0.000 1.902 115 A HA 0.140 4.458 4.320 -0.003 0.000 0.217 115 A C 2.329 179.907 177.584 -0.011 0.000 1.181 115 A CA 1.767 53.828 52.037 0.040 0.000 0.623 115 A CB -1.605 17.443 19.000 0.080 0.000 0.818 115 A HN 0.625 nan 8.150 nan 0.000 0.443 116 G N -0.554 108.237 108.800 -0.015 0.000 2.422 116 G HA2 0.011 3.970 3.960 -0.003 0.000 0.218 116 G HA3 0.011 3.970 3.960 -0.003 0.000 0.218 116 G C 1.487 176.353 174.900 -0.057 0.000 1.146 116 G CA 1.272 46.340 45.100 -0.055 0.000 0.769 116 G HN 0.695 nan 8.290 nan 0.000 0.547 117 G N 1.083 109.881 108.800 -0.003 0.000 2.418 117 G HA2 0.053 4.011 3.960 -0.003 0.000 0.217 117 G HA3 0.053 4.011 3.960 -0.003 0.000 0.217 117 G C 2.057 176.936 174.900 -0.036 0.000 1.158 117 G CA 1.503 46.608 45.100 0.009 0.000 0.771 117 G HN 0.619 nan 8.290 nan 0.000 0.545 118 A N 0.182 122.972 122.820 -0.051 0.000 1.877 118 A HA 0.043 4.362 4.320 -0.003 0.000 0.216 118 A C 2.625 180.159 177.584 -0.084 0.000 1.186 118 A CA 1.938 53.938 52.037 -0.062 0.000 0.620 118 A CB -0.739 18.230 19.000 -0.052 0.000 0.822 118 A HN 0.262 nan 8.150 nan 0.000 0.443 119 V N 0.172 120.011 119.914 -0.126 0.000 2.255 119 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 119 V C 2.637 178.554 176.094 -0.296 0.000 1.051 119 V CA 2.217 64.356 62.300 -0.269 0.000 1.018 119 V CB -0.751 30.843 31.823 -0.380 0.000 0.641 119 V HN 0.511 nan 8.190 nan 0.000 0.445 120 E N -0.269 119.808 120.200 -0.205 0.000 2.077 120 E HA -0.212 4.137 4.350 -0.003 0.000 0.193 120 E C 2.091 178.643 176.600 -0.079 0.000 0.989 120 E CA 1.203 57.515 56.400 -0.146 0.000 0.800 120 E CB -0.421 29.222 29.700 -0.096 0.000 0.746 120 E HN 0.446 nan 8.360 nan 0.000 0.452 121 L N 0.961 122.152 121.223 -0.053 0.000 2.027 121 L HA -0.125 4.213 4.340 -0.003 0.000 0.206 121 L C 2.209 179.078 176.870 -0.001 0.000 1.074 121 L CA 1.888 56.723 54.840 -0.008 0.000 0.745 121 L CB -0.990 41.074 42.059 0.008 0.000 0.898 121 L HN 0.037 nan 8.230 nan 0.000 0.433 122 T N -0.228 114.312 114.554 -0.023 0.000 2.684 122 T HA -0.275 4.074 4.350 -0.003 0.000 0.267 122 T C 1.983 176.713 174.700 0.049 0.000 1.036 122 T CA 1.838 63.944 62.100 0.009 0.000 1.148 122 T CB -0.327 68.548 68.868 0.012 0.000 0.863 122 T HN 0.361 nan 8.240 nan 0.000 0.436 123 R N 0.889 121.404 120.500 0.026 0.000 2.083 123 R HA -0.080 4.258 4.340 -0.003 0.000 0.237 123 R C 2.488 178.834 176.300 0.077 0.000 1.137 123 R CA 1.492 57.659 56.100 0.112 0.000 0.951 123 R CB -0.082 30.250 30.300 0.053 0.000 0.851 123 R HN 0.331 nan 8.270 nan 0.000 0.434 124 R N -0.360 120.165 120.500 0.041 0.000 2.153 124 R HA 0.004 4.342 4.340 -0.003 0.000 0.218 124 R C 2.204 178.534 176.300 0.050 0.000 1.072 124 R CA 0.875 57.001 56.100 0.043 0.000 0.990 124 R CB 0.080 30.400 30.300 0.034 0.000 0.889 124 R HN 0.117 nan 8.270 nan 0.000 0.452 125 V N 0.873 120.818 119.914 0.052 0.000 2.453 125 V HA -0.174 3.945 4.120 -0.003 0.000 0.247 125 V C 2.347 178.471 176.094 0.049 0.000 1.048 125 V CA 1.938 64.270 62.300 0.054 0.000 1.049 125 V CB -0.392 31.464 31.823 0.055 0.000 0.672 125 V HN 0.356 nan 8.190 nan 0.000 0.457 126 A N 0.754 123.606 122.820 0.053 0.000 1.929 126 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 126 A C 2.461 180.070 177.584 0.042 0.000 1.176 126 A CA 2.067 54.133 52.037 0.048 0.000 0.628 126 A CB -0.950 18.087 19.000 0.061 0.000 0.816 126 A HN 0.609 nan 8.150 nan 0.000 0.444 127 T N -3.535 111.048 114.554 0.048 0.000 2.977 127 T HA 0.226 4.574 4.350 -0.003 0.000 0.271 127 T C 1.586 176.306 174.700 0.033 0.000 1.105 127 T CA 1.435 63.559 62.100 0.039 0.000 1.116 127 T CB -0.551 68.342 68.868 0.042 0.000 0.878 127 T HN 1.771 nan 8.240 nan 0.000 0.509 128 G N 0.971 109.793 108.800 0.037 0.000 2.179 128 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.260 128 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.260 128 G C 0.560 175.483 174.900 0.038 0.000 0.977 128 G CA 0.687 45.809 45.100 0.036 0.000 0.641 128 G HN 0.634 nan 8.290 nan 0.000 0.533 129 E N -0.485 119.739 120.200 0.039 0.000 2.077 129 E HA 0.014 4.362 4.350 -0.003 0.000 0.193 129 E C 1.036 177.664 176.600 0.047 0.000 0.989 129 E CA 0.770 57.194 56.400 0.040 0.000 0.800 129 E CB -0.060 29.663 29.700 0.038 0.000 0.746 129 E HN 0.634 nan 8.360 nan 0.000 0.452 130 L N 0.108 121.364 121.223 0.054 0.000 2.330 130 L HA 0.204 4.542 4.340 -0.003 0.000 0.271 130 L C 1.285 178.196 176.870 0.068 0.000 1.013 130 L CA -0.372 54.508 54.840 0.066 0.000 0.816 130 L CB 1.913 44.018 42.059 0.077 0.000 1.287 130 L HN -0.007 nan 8.230 nan 0.000 0.435 131 S N 0.367 116.113 115.700 0.076 0.000 2.439 131 S HA 0.417 4.885 4.470 -0.003 0.000 0.224 131 S C 0.546 175.204 174.600 0.096 0.000 1.029 131 S CA 0.365 58.611 58.200 0.078 0.000 0.946 131 S CB 0.273 63.520 63.200 0.078 0.000 0.797 131 S HN 0.786 nan 8.310 nan 0.000 0.504 132 A N -0.808 122.083 122.820 0.118 0.000 2.511 132 A HA 0.805 5.123 4.320 -0.003 0.000 0.293 132 A C -0.320 177.373 177.584 0.180 0.000 1.098 132 A CA -0.392 51.738 52.037 0.155 0.000 0.643 132 A CB 0.584 19.702 19.000 0.196 0.000 1.302 132 A HN 1.279 nan 8.150 nan 0.000 0.446 133 G N -1.959 106.985 108.800 0.240 0.000 2.506 133 G HA2 0.574 4.532 3.960 -0.003 0.000 0.292 133 G HA3 0.574 4.532 3.960 -0.003 0.000 0.292 133 G C -2.422 172.691 174.900 0.354 0.000 1.425 133 G CA -0.352 44.907 45.100 0.265 0.000 0.788 133 G HN 1.550 nan 8.290 nan 0.000 0.490 134 Y N 0.702 121.156 120.300 0.258 0.000 2.326 134 Y HA 0.648 5.197 4.550 -0.002 0.000 0.329 134 Y C 0.050 176.048 175.900 0.164 0.000 0.973 134 Y CA -0.724 57.540 58.100 0.272 0.000 1.162 134 Y CB 1.882 40.514 38.460 0.287 0.000 1.147 134 Y HN 0.858 nan 8.280 nan 0.000 0.456 135 A N 6.219 129.064 122.820 0.042 0.000 2.280 135 A HA 0.441 4.759 4.320 -0.003 0.000 0.320 135 A C -1.116 176.532 177.584 0.107 0.000 1.366 135 A CA -0.591 51.467 52.037 0.034 0.000 0.938 135 A CB -0.003 18.970 19.000 -0.045 0.000 1.157 135 A HN 0.668 nan 8.150 nan 0.000 0.536 136 L N 5.688 127.028 121.223 0.195 0.000 2.423 136 L HA 0.336 4.674 4.340 -0.003 0.000 0.249 136 L C 0.265 177.199 176.870 0.106 0.000 1.276 136 L CA -0.004 55.006 54.840 0.283 0.000 1.199 136 L CB -0.467 41.687 42.059 0.157 0.000 1.407 136 L HN 0.549 nan 8.230 nan 0.000 0.410 137 V N 1.136 120.939 119.914 -0.185 0.000 2.997 137 V HA 0.621 4.739 4.120 -0.003 0.000 0.311 137 V C -0.134 175.605 176.094 -0.592 0.000 1.066 137 V CA -0.739 61.071 62.300 -0.817 0.000 1.039 137 V CB 1.663 33.130 31.823 -0.593 0.000 1.081 137 V HN 0.782 nan 8.190 nan 0.000 0.467 138 N N 1.643 119.834 118.700 -0.848 0.000 2.521 138 N HA 0.398 5.136 4.740 -0.003 0.000 0.269 138 N C -3.279 172.077 175.510 -0.256 0.000 1.079 138 N CA -1.047 51.815 53.050 -0.312 0.000 0.980 138 N CB 3.003 41.435 38.487 -0.092 0.000 1.667 138 N HN 0.614 nan 8.380 nan 0.000 0.498 139 P HA 0.269 nan 4.420 nan 0.000 0.272 139 P C -2.744 174.539 177.300 -0.028 0.000 1.240 139 P CA -0.763 62.315 63.100 -0.037 0.000 0.791 139 P CB 0.440 32.135 31.700 -0.009 0.000 0.978 140 P HA 0.150 nan 4.420 nan 0.000 0.279 140 P C 0.401 177.755 177.300 0.089 0.000 1.282 140 P CA 0.088 63.222 63.100 0.055 0.000 0.788 140 P CB 0.543 32.319 31.700 0.127 0.000 1.139 141 G N -1.570 107.286 108.800 0.093 0.000 2.599 141 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.196 141 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.196 141 G C 1.141 176.151 174.900 0.184 0.000 1.148 141 G CA 0.337 45.520 45.100 0.140 0.000 0.809 141 G HN 0.728 nan 8.290 nan 0.000 0.764 142 H N -1.314 117.717 119.070 -0.065 0.000 2.521 142 H HA 0.125 4.679 4.556 -0.002 0.000 0.286 142 H C 1.792 177.042 175.328 -0.130 0.000 1.034 142 H CA 0.901 56.883 56.048 -0.111 0.000 1.278 142 H CB -0.108 29.560 29.762 -0.156 0.000 1.386 142 H HN 0.297 nan 8.280 nan 0.000 0.567 143 H N 0.937 119.995 119.070 -0.021 0.000 2.551 143 H HA 0.336 4.891 4.556 -0.003 0.000 0.266 143 H C 0.763 176.061 175.328 -0.051 0.000 0.964 143 H CA 0.484 56.454 56.048 -0.130 0.000 1.180 143 H CB 0.059 29.794 29.762 -0.046 0.000 1.408 143 H HN 0.497 nan 8.280 nan 0.000 0.563 144 A N 4.313 127.209 122.820 0.126 0.000 2.395 144 A HA 0.253 4.572 4.320 -0.003 0.000 0.286 144 A C -1.923 175.726 177.584 0.107 0.000 1.193 144 A CA -1.088 51.005 52.037 0.093 0.000 0.852 144 A CB 0.368 19.448 19.000 0.134 0.000 1.118 144 A HN 0.087 nan 8.150 nan 0.000 0.524 145 P HA 0.107 nan 4.420 nan 0.000 0.302 145 P C 0.578 177.908 177.300 0.051 0.000 1.307 145 P CA -0.169 62.928 63.100 -0.006 0.000 0.754 145 P CB 0.589 32.254 31.700 -0.058 0.000 1.298 146 H N -0.408 118.602 119.070 -0.100 0.000 2.353 146 H HA -0.111 4.443 4.556 -0.003 0.000 0.298 146 H C 1.309 176.682 175.328 0.076 0.000 1.103 146 H CA 2.189 58.187 56.048 -0.083 0.000 1.293 146 H CB -0.120 29.559 29.762 -0.138 0.000 1.372 146 H HN 0.349 nan 8.280 nan 0.000 0.501 147 N N -0.340 118.344 118.700 -0.027 0.000 2.338 147 N HA 0.322 5.060 4.740 -0.003 0.000 0.251 147 N C -1.180 174.206 175.510 -0.206 0.000 1.199 147 N CA 0.429 53.430 53.050 -0.081 0.000 0.879 147 N CB 0.496 38.990 38.487 0.013 0.000 1.159 147 N HN 0.354 nan 8.380 nan 0.000 0.514 148 A N -0.095 122.433 122.820 -0.485 0.000 2.610 148 A HA 0.745 5.063 4.320 -0.003 0.000 0.291 148 A C -1.455 175.694 177.584 -0.725 0.000 1.086 148 A CA -0.575 51.150 52.037 -0.519 0.000 0.677 148 A CB 1.010 19.895 19.000 -0.192 0.000 1.278 148 A HN 0.146 nan 8.150 nan 0.000 0.414 149 A N 0.604 123.257 122.820 -0.278 0.000 2.303 149 A HA 0.887 5.205 4.320 -0.003 0.000 0.317 149 A C -0.283 177.277 177.584 -0.041 0.000 1.149 149 A CA -0.264 51.727 52.037 -0.076 0.000 0.822 149 A CB 0.843 19.868 19.000 0.041 0.000 1.131 149 A HN 1.655 nan 8.150 nan 0.000 0.493 150 M N 1.354 120.958 119.600 0.007 0.000 2.449 150 M HA 0.481 4.959 4.480 -0.003 0.000 0.291 150 M C 0.246 176.585 176.300 0.064 0.000 1.148 150 M CA 0.725 56.042 55.300 0.028 0.000 0.925 150 M CB 1.759 34.365 32.600 0.011 0.000 1.767 150 M HN 2.003 nan 8.290 nan 0.000 0.503 151 G N 3.766 112.534 108.800 -0.053 0.000 2.393 151 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.299 151 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.299 151 G C -0.172 174.565 174.900 -0.271 0.000 0.990 151 G CA 0.713 45.582 45.100 -0.384 0.000 1.118 151 G HN 1.234 nan 8.290 nan 0.000 0.513 152 F N -4.157 115.827 119.950 0.056 0.000 2.656 152 F HA -0.247 4.278 4.527 -0.003 0.000 0.381 152 F C 1.423 177.259 175.800 0.061 0.000 0.603 152 F CA -0.302 57.732 58.000 0.058 0.000 1.335 152 F CB -2.221 36.846 39.000 0.111 0.000 1.836 152 F HN 0.603 nan 8.300 nan 0.000 0.290 153 C N 2.283 121.709 119.300 0.210 0.000 2.295 153 C HA 0.613 5.071 4.460 -0.003 0.000 0.331 153 C C 2.020 177.024 174.990 0.023 0.000 1.280 153 C CA -0.886 58.212 59.018 0.134 0.000 1.746 153 C CB 0.562 28.407 27.740 0.174 0.000 2.328 153 C HN 0.217 nan 8.230 nan 0.000 0.521 154 I N 0.740 121.259 120.570 -0.085 0.000 2.512 154 I HA 0.228 4.396 4.170 -0.003 0.000 0.247 154 I C 0.466 176.308 176.117 -0.457 0.000 1.094 154 I CA 1.145 62.246 61.300 -0.332 0.000 1.427 154 I CB -0.657 37.013 38.000 -0.550 0.000 1.149 154 I HN 0.476 nan 8.210 nan 0.000 0.438 155 F N 0.439 120.400 119.950 0.018 0.000 2.561 155 F HA 0.365 4.889 4.527 -0.003 0.000 0.321 155 F C 0.811 176.724 175.800 0.189 0.000 1.065 155 F CA -0.994 57.004 58.000 -0.003 0.000 0.934 155 F CB 1.083 40.081 39.000 -0.003 0.000 1.215 155 F HN -0.130 nan 8.300 nan 0.000 0.471 156 N N 2.525 121.635 118.700 0.685 0.000 2.508 156 N HA 0.016 4.754 4.740 -0.003 0.000 0.253 156 N C 0.486 176.162 175.510 0.276 0.000 1.145 156 N CA 0.130 53.408 53.050 0.380 0.000 0.973 156 N CB 0.065 38.716 38.487 0.274 0.000 1.305 156 N HN 0.617 nan 8.380 nan 0.000 0.506 157 N N 1.203 120.018 118.700 0.192 0.000 2.061 157 N HA -0.196 4.543 4.740 -0.003 0.000 0.193 157 N C 1.603 177.166 175.510 0.089 0.000 1.030 157 N CA 2.160 55.278 53.050 0.114 0.000 0.856 157 N CB -0.524 37.984 38.487 0.035 0.000 1.023 157 N HN 0.623 nan 8.380 nan 0.000 0.424 158 T N -1.988 112.612 114.554 0.078 0.000 2.904 158 T HA 0.061 4.409 4.350 -0.003 0.000 0.267 158 T C 2.115 176.903 174.700 0.148 0.000 1.059 158 T CA 1.164 63.297 62.100 0.055 0.000 1.137 158 T CB -0.326 68.545 68.868 0.004 0.000 0.879 158 T HN 0.015 nan 8.240 nan 0.000 0.467 159 S N 1.087 116.937 115.700 0.250 0.000 2.387 159 S HA 0.010 4.478 4.470 -0.003 0.000 0.226 159 S C 2.229 177.037 174.600 0.348 0.000 1.026 159 S CA 0.877 59.345 58.200 0.446 0.000 0.972 159 S CB -0.503 62.897 63.200 0.333 0.000 0.814 159 S HN 0.389 nan 8.310 nan 0.000 0.477 160 V N 2.212 122.247 119.914 0.203 0.000 2.343 160 V HA -0.219 3.900 4.120 -0.003 0.000 0.247 160 V C 2.670 178.866 176.094 0.170 0.000 1.051 160 V CA 1.779 64.174 62.300 0.159 0.000 1.036 160 V CB -1.220 30.666 31.823 0.106 0.000 0.654 160 V HN 0.540 nan 8.190 nan 0.000 0.451 161 A N -0.053 122.843 122.820 0.126 0.000 1.902 161 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 161 A C 2.433 180.104 177.584 0.146 0.000 1.181 161 A CA 2.071 54.167 52.037 0.098 0.000 0.623 161 A CB -0.804 18.211 19.000 0.026 0.000 0.818 161 A HN 0.570 nan 8.150 nan 0.000 0.443 162 A N -0.461 122.436 122.820 0.128 0.000 1.902 162 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 162 A C 2.418 180.067 177.584 0.108 0.000 1.181 162 A CA 1.955 54.012 52.037 0.033 0.000 0.623 162 A CB -1.402 17.525 19.000 -0.122 0.000 0.818 162 A HN 0.740 nan 8.150 nan 0.000 0.443 163 G N -1.873 107.121 108.800 0.322 0.000 2.422 163 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 163 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 163 G C 1.546 176.569 174.900 0.206 0.000 1.146 163 G CA 1.233 46.548 45.100 0.358 0.000 0.769 163 G HN 0.588 nan 8.290 nan 0.000 0.547 164 Y N 1.893 122.243 120.300 0.083 0.000 2.145 164 Y HA -0.040 4.509 4.550 -0.002 0.000 0.286 164 Y C 2.963 178.876 175.900 0.021 0.000 1.145 164 Y CA 1.696 59.821 58.100 0.041 0.000 1.148 164 Y CB -0.280 38.196 38.460 0.027 0.000 0.981 164 Y HN 0.249 nan 8.280 nan 0.000 0.507 165 A N 0.696 123.600 122.820 0.140 0.000 1.902 165 A HA -0.180 4.139 4.320 -0.003 0.000 0.217 165 A C 2.302 179.854 177.584 -0.052 0.000 1.181 165 A CA 1.657 53.717 52.037 0.039 0.000 0.623 165 A CB -0.504 18.525 19.000 0.047 0.000 0.818 165 A HN 0.404 nan 8.150 nan 0.000 0.443 166 R N -0.608 119.869 120.500 -0.039 0.000 2.061 166 R HA -0.037 4.302 4.340 -0.003 0.000 0.230 166 R C 2.487 178.751 176.300 -0.061 0.000 1.140 166 R CA 1.613 57.685 56.100 -0.047 0.000 0.940 166 R CB -1.074 29.217 30.300 -0.014 0.000 0.839 166 R HN 0.513 nan 8.270 nan 0.000 0.429 167 A N 0.172 122.955 122.820 -0.061 0.000 1.898 167 A HA -0.011 4.308 4.320 -0.003 0.000 0.214 167 A C 2.379 179.868 177.584 -0.159 0.000 1.183 167 A CA 1.052 53.043 52.037 -0.076 0.000 0.622 167 A CB -0.180 18.801 19.000 -0.032 0.000 0.824 167 A HN 0.113 nan 8.150 nan 0.000 0.444 168 V N -0.297 119.428 119.914 -0.316 0.000 2.492 168 V HA -0.005 4.114 4.120 -0.003 0.000 0.241 168 V C 2.244 178.142 176.094 -0.327 0.000 1.041 168 V CA 1.206 63.248 62.300 -0.429 0.000 1.057 168 V CB -0.489 30.776 31.823 -0.930 0.000 0.711 168 V HN 0.496 nan 8.190 nan 0.000 0.468 169 L N 0.554 121.589 121.223 -0.313 0.000 2.418 169 L HA 0.310 4.648 4.340 -0.003 0.000 0.218 169 L C 1.748 178.560 176.870 -0.097 0.000 1.125 169 L CA 0.943 55.690 54.840 -0.154 0.000 0.835 169 L CB -0.583 41.427 42.059 -0.081 0.000 0.953 169 L HN 0.570 nan 8.230 nan 0.000 0.454 170 G N 0.576 109.315 108.800 -0.101 0.000 2.147 170 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.244 170 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.244 170 G C 0.271 175.134 174.900 -0.062 0.000 1.005 170 G CA -0.078 44.978 45.100 -0.072 0.000 0.713 170 G HN 0.231 nan 8.290 nan 0.000 0.515 171 M N -0.066 119.496 119.600 -0.063 0.000 2.238 171 M HA 0.245 4.723 4.480 -0.003 0.000 0.347 171 M C 1.329 177.585 176.300 -0.074 0.000 1.173 171 M CA 0.009 55.272 55.300 -0.063 0.000 1.147 171 M CB 0.571 33.137 32.600 -0.056 0.000 1.547 171 M HN 0.022 nan 8.290 nan 0.000 0.455 172 E N 2.068 122.217 120.200 -0.085 0.000 2.190 172 E HA 0.109 4.457 4.350 -0.003 0.000 0.191 172 E C -0.010 176.517 176.600 -0.120 0.000 0.978 172 E CA 0.951 57.292 56.400 -0.098 0.000 0.839 172 E CB 0.409 30.046 29.700 -0.106 0.000 0.787 172 E HN 0.560 nan 8.360 nan 0.000 0.473 173 R N 0.034 120.455 120.500 -0.133 0.000 2.574 173 R HA 0.543 4.882 4.340 -0.003 0.000 0.288 173 R C -1.106 175.169 176.300 -0.042 0.000 1.004 173 R CA -0.454 55.570 56.100 -0.126 0.000 0.895 173 R CB 2.622 32.690 30.300 -0.387 0.000 1.191 173 R HN -0.198 nan 8.270 nan 0.000 0.444 174 V N 1.481 121.400 119.914 0.010 0.000 2.735 174 V HA 0.743 4.861 4.120 -0.003 0.000 0.310 174 V C -0.488 175.606 176.094 0.001 0.000 1.061 174 V CA -0.893 61.385 62.300 -0.038 0.000 0.913 174 V CB 1.969 33.691 31.823 -0.169 0.000 1.005 174 V HN 0.916 nan 8.190 nan 0.000 0.428 175 A N 4.930 127.742 122.820 -0.013 0.000 2.337 175 A HA 0.916 5.234 4.320 -0.003 0.000 0.329 175 A C -0.830 176.668 177.584 -0.142 0.000 1.146 175 A CA -0.547 51.431 52.037 -0.098 0.000 0.800 175 A CB 0.849 19.827 19.000 -0.036 0.000 1.220 175 A HN 0.763 nan 8.150 nan 0.000 0.472 176 I N 2.798 123.273 120.570 -0.160 0.000 2.382 176 I HA 0.251 4.419 4.170 -0.003 0.000 0.285 176 I C -0.982 175.073 176.117 -0.103 0.000 1.007 176 I CA -0.593 60.625 61.300 -0.136 0.000 1.142 176 I CB 1.607 39.548 38.000 -0.097 0.000 1.289 176 I HN 0.543 nan 8.210 nan 0.000 0.453 177 L N 7.084 128.221 121.223 -0.143 0.000 2.265 177 L HA 0.503 4.842 4.340 -0.003 0.000 0.289 177 L C -0.687 176.095 176.870 -0.146 0.000 1.033 177 L CA 0.155 54.937 54.840 -0.097 0.000 0.814 177 L CB 1.050 43.052 42.059 -0.095 0.000 1.203 177 L HN 0.435 nan 8.230 nan 0.000 0.423 178 D N 4.547 124.945 120.400 -0.003 0.000 2.441 178 D HA 0.215 4.854 4.640 -0.003 0.000 0.231 178 D C -0.292 176.129 176.300 0.203 0.000 1.073 178 D CA -0.505 53.500 54.000 0.007 0.000 0.850 178 D CB 0.683 41.554 40.800 0.118 0.000 1.062 178 D HN 0.597 nan 8.370 nan 0.000 0.524 179 W N 3.545 124.921 121.300 0.126 0.000 3.123 179 W HA 0.364 5.022 4.660 -0.004 0.000 0.383 179 W C 0.026 176.652 176.519 0.179 0.000 1.102 179 W CA -0.991 56.481 57.345 0.212 0.000 1.865 179 W CB -0.816 28.797 29.460 0.256 0.000 1.111 179 W HN 0.150 nan 8.180 nan 0.000 0.621 180 D N 1.605 122.201 120.400 0.327 0.000 2.506 180 D HA -0.142 4.496 4.640 -0.003 0.000 0.234 180 D C 1.295 177.809 176.300 0.357 0.000 1.143 180 D CA 0.444 54.584 54.000 0.233 0.000 0.871 180 D CB 2.165 42.920 40.800 -0.075 0.000 1.190 180 D HN 0.061 nan 8.370 nan 0.000 0.459 181 V N 4.209 124.275 119.914 0.253 0.000 2.913 181 V HA -0.152 3.966 4.120 -0.003 0.000 0.260 181 V C 0.299 176.486 176.094 0.154 0.000 1.098 181 V CA 1.406 63.817 62.300 0.185 0.000 1.121 181 V CB -0.629 31.215 31.823 0.035 0.000 0.714 181 V HN 0.498 nan 8.190 nan 0.000 0.487 182 H N -0.755 118.624 119.070 0.516 0.000 2.483 182 H HA 0.359 4.913 4.556 -0.003 0.000 0.338 182 H C 0.236 175.830 175.328 0.444 0.000 1.152 182 H CA -0.534 55.821 56.048 0.511 0.000 1.264 182 H CB 0.498 30.645 29.762 0.641 0.000 1.510 182 H HN 0.362 nan 8.280 nan 0.000 0.530 183 H N 1.478 120.647 119.070 0.166 0.000 3.004 183 H HA -0.002 4.552 4.556 -0.003 0.000 0.316 183 H C 0.485 175.748 175.328 -0.109 0.000 1.014 183 H CA -0.348 55.544 56.048 -0.260 0.000 1.454 183 H CB 0.494 29.894 29.762 -0.603 0.000 1.472 183 H HN 0.955 nan 8.280 nan 0.000 0.571 184 G N 5.416 114.002 108.800 -0.357 0.000 3.197 184 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.257 184 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.257 184 G C 1.239 175.739 174.900 -0.666 0.000 0.835 184 G CA -0.186 44.639 45.100 -0.459 0.000 2.001 184 G HN 0.870 nan 8.290 nan 0.000 0.625 185 N N 0.936 119.122 118.700 -0.857 0.000 2.223 185 N HA -0.115 4.624 4.740 -0.003 0.000 0.185 185 N C 2.048 177.424 175.510 -0.223 0.000 1.016 185 N CA 1.412 54.122 53.050 -0.566 0.000 0.863 185 N CB -0.445 37.853 38.487 -0.315 0.000 0.983 185 N HN 0.277 nan 8.380 nan 0.000 0.429 186 G N 0.557 109.263 108.800 -0.156 0.000 2.394 186 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.214 186 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.214 186 G C 1.506 176.394 174.900 -0.019 0.000 1.176 186 G CA 1.397 46.464 45.100 -0.055 0.000 0.786 186 G HN 0.409 nan 8.290 nan 0.000 0.533 187 T N 0.470 115.039 114.554 0.024 0.000 2.746 187 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 187 T C 2.256 177.084 174.700 0.213 0.000 1.039 187 T CA 1.561 63.753 62.100 0.154 0.000 1.142 187 T CB -0.251 68.730 68.868 0.187 0.000 0.866 187 T HN 0.441 nan 8.240 nan 0.000 0.444 188 Q N 0.898 120.784 119.800 0.144 0.000 2.061 188 Q HA -0.230 4.108 4.340 -0.003 0.000 0.204 188 Q C 2.095 178.259 176.000 0.273 0.000 0.984 188 Q CA 2.153 58.115 55.803 0.265 0.000 0.846 188 Q CB -0.257 28.633 28.738 0.254 0.000 0.902 188 Q HN 0.574 nan 8.270 nan 0.000 0.421 189 D N -0.273 120.161 120.400 0.057 0.000 2.097 189 D HA -0.159 4.479 4.640 -0.003 0.000 0.195 189 D C 1.828 178.114 176.300 -0.024 0.000 0.989 189 D CA 1.545 55.518 54.000 -0.045 0.000 0.827 189 D CB -0.129 40.598 40.800 -0.121 0.000 0.966 189 D HN 0.400 nan 8.370 nan 0.000 0.456 190 I N -0.872 119.617 120.570 -0.135 0.000 2.226 190 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 190 I C 1.050 176.853 176.117 -0.523 0.000 1.100 190 I CA 0.938 61.975 61.300 -0.438 0.000 1.374 190 I CB -0.184 37.397 38.000 -0.699 0.000 1.057 190 I HN 0.215 nan 8.210 nan 0.000 0.413 191 W N -0.529 120.832 121.300 0.101 0.000 3.102 191 W HA 0.111 4.769 4.660 -0.003 0.000 0.401 191 W C 1.870 178.484 176.519 0.158 0.000 1.070 191 W CA -0.768 56.633 57.345 0.093 0.000 1.921 191 W CB -0.327 29.168 29.460 0.058 0.000 1.118 191 W HN 0.182 nan 8.180 nan 0.000 0.647 192 W N 1.768 123.138 121.300 0.117 0.000 2.321 192 W HA -0.246 4.412 4.660 -0.003 0.000 0.306 192 W C 0.800 177.385 176.519 0.109 0.000 1.217 192 W CA 1.540 58.944 57.345 0.098 0.000 1.257 192 W CB -0.080 29.403 29.460 0.039 0.000 1.145 192 W HN -0.105 nan 8.180 nan 0.000 0.509 193 N N 0.362 119.170 118.700 0.180 0.000 2.270 193 N HA -0.022 4.716 4.740 -0.003 0.000 0.198 193 N C -0.917 174.638 175.510 0.076 0.000 1.117 193 N CA 0.590 53.681 53.050 0.068 0.000 0.845 193 N CB 0.032 38.583 38.487 0.107 0.000 0.980 193 N HN 0.012 nan 8.380 nan 0.000 0.486 194 D N 0.971 121.450 120.400 0.132 0.000 2.471 194 D HA 0.201 4.839 4.640 -0.003 0.000 0.245 194 D C -1.880 174.449 176.300 0.048 0.000 1.116 194 D CA -1.898 52.187 54.000 0.141 0.000 0.853 194 D CB 2.347 43.346 40.800 0.333 0.000 1.123 194 D HN -0.030 nan 8.370 nan 0.000 0.540 195 P HA -0.033 nan 4.420 nan 0.000 0.245 195 P C 0.931 178.061 177.300 -0.283 0.000 1.212 195 P CA 0.297 63.151 63.100 -0.410 0.000 0.774 195 P CB 0.233 31.552 31.700 -0.636 0.000 0.999 196 S N -1.255 114.373 115.700 -0.120 0.000 2.562 196 S HA 0.070 4.538 4.470 -0.003 0.000 0.221 196 S C 0.720 175.255 174.600 -0.108 0.000 0.975 196 S CA -0.002 58.151 58.200 -0.079 0.000 0.918 196 S CB -0.647 62.507 63.200 -0.077 0.000 0.772 196 S HN -0.069 nan 8.310 nan 0.000 0.531 197 V N 2.796 122.575 119.914 -0.224 0.000 2.380 197 V HA 0.460 4.578 4.120 -0.003 0.000 0.286 197 V C -0.600 175.301 176.094 -0.322 0.000 1.015 197 V CA -0.869 61.163 62.300 -0.445 0.000 0.834 197 V CB 1.202 32.283 31.823 -1.237 0.000 1.009 197 V HN 0.469 nan 8.190 nan 0.000 0.428 198 L N 6.115 127.066 121.223 -0.454 0.000 2.361 198 L HA 0.601 4.939 4.340 -0.003 0.000 0.278 198 L C 0.622 177.328 176.870 -0.273 0.000 1.113 198 L CA 0.808 55.335 54.840 -0.521 0.000 0.849 198 L CB 1.136 42.509 42.059 -1.143 0.000 1.155 198 L HN 0.824 nan 8.230 nan 0.000 0.452 199 T N 3.965 118.450 114.554 -0.114 0.000 2.770 199 T HA 0.703 5.051 4.350 -0.003 0.000 0.283 199 T C -0.204 174.513 174.700 0.028 0.000 0.988 199 T CA -0.483 61.613 62.100 -0.007 0.000 0.957 199 T CB 0.631 69.575 68.868 0.127 0.000 0.930 199 T HN 0.465 nan 8.240 nan 0.000 0.443 200 I N 2.434 123.026 120.570 0.036 0.000 2.436 200 I HA 0.532 4.700 4.170 -0.003 0.000 0.289 200 I C -0.045 176.164 176.117 0.154 0.000 1.010 200 I CA -0.795 60.550 61.300 0.076 0.000 1.098 200 I CB 2.228 40.250 38.000 0.037 0.000 1.266 200 I HN 0.674 nan 8.210 nan 0.000 0.434 201 S N 7.166 123.011 115.700 0.242 0.000 2.605 201 S HA 0.674 5.142 4.470 -0.003 0.000 0.308 201 S C -0.811 173.999 174.600 0.351 0.000 1.113 201 S CA -0.613 57.813 58.200 0.377 0.000 1.049 201 S CB 0.698 64.237 63.200 0.564 0.000 1.001 201 S HN 0.455 nan 8.310 nan 0.000 0.480 202 L N 7.138 128.550 121.223 0.315 0.000 2.289 202 L HA 0.670 5.009 4.340 -0.003 0.000 0.285 202 L C 0.150 177.185 176.870 0.274 0.000 1.049 202 L CA -0.722 54.207 54.840 0.148 0.000 0.804 202 L CB 0.826 43.013 42.059 0.213 0.000 1.195 202 L HN 0.750 nan 8.230 nan 0.000 0.428 203 H N 1.279 120.464 119.070 0.191 0.000 3.042 203 H HA 0.183 4.737 4.556 -0.003 0.000 0.346 203 H C -1.503 173.925 175.328 0.168 0.000 1.294 203 H CA -1.014 55.174 56.048 0.234 0.000 1.141 203 H CB 1.613 31.545 29.762 0.282 0.000 1.872 203 H HN 0.602 nan 8.280 nan 0.000 0.541 204 Q N 1.766 121.747 119.800 0.303 0.000 2.289 204 Q HA -0.020 4.318 4.340 -0.003 0.000 0.273 204 Q C -0.552 175.622 176.000 0.289 0.000 1.029 204 Q CA -0.192 55.748 55.803 0.229 0.000 0.896 204 Q CB 0.302 29.162 28.738 0.202 0.000 1.182 204 Q HN 0.589 nan 8.270 nan 0.000 0.385 205 H N 5.499 124.629 119.070 0.100 0.000 3.107 205 H HA -0.044 4.511 4.556 -0.003 0.000 0.301 205 H C 0.374 175.724 175.328 0.036 0.000 0.981 205 H CA 1.218 57.302 56.048 0.059 0.000 1.443 205 H CB -0.080 29.667 29.762 -0.025 0.000 1.479 205 H HN 0.820 nan 8.280 nan 0.000 0.564 206 L N 3.086 124.102 121.223 -0.346 0.000 4.232 206 L HA -0.402 3.936 4.340 -0.003 0.000 0.415 206 L C 1.929 178.759 176.870 -0.065 0.000 1.168 206 L CA 0.655 55.295 54.840 -0.334 0.000 0.966 206 L CB -2.262 39.501 42.059 -0.492 0.000 2.052 206 L HN 0.653 nan 8.230 nan 0.000 0.887 207 C N -0.103 119.251 119.300 0.090 0.000 2.508 207 C HA 0.115 4.573 4.460 -0.003 0.000 0.280 207 C C 0.948 176.129 174.990 0.319 0.000 1.262 207 C CA 1.378 60.535 59.018 0.232 0.000 1.706 207 C CB 0.006 27.946 27.740 0.333 0.000 2.078 207 C HN 0.508 nan 8.230 nan 0.000 0.480 208 F N 0.463 120.510 119.950 0.162 0.000 2.669 208 F HA 0.507 5.032 4.527 -0.003 0.000 0.315 208 F C -2.785 172.995 175.800 -0.034 0.000 1.109 208 F CA -1.593 56.387 58.000 -0.034 0.000 1.028 208 F CB 0.936 39.788 39.000 -0.246 0.000 1.287 208 F HN -0.022 nan 8.300 nan 0.000 0.452 209 P HA 0.293 nan 4.420 nan 0.000 0.274 209 P C -2.676 174.281 177.300 -0.572 0.000 1.256 209 P CA -1.104 61.164 63.100 -1.387 0.000 0.795 209 P CB 0.113 31.187 31.700 -1.043 0.000 1.038 210 P HA -0.023 nan 4.420 nan 0.000 0.272 210 P C -0.087 177.104 177.300 -0.181 0.000 1.230 210 P CA 0.506 63.473 63.100 -0.221 0.000 0.788 210 P CB 0.022 31.637 31.700 -0.141 0.000 0.949 211 D N -1.164 119.170 120.400 -0.111 0.000 2.708 211 D HA -0.167 4.471 4.640 -0.003 0.000 0.236 211 D C -0.846 175.485 176.300 0.053 0.000 1.146 211 D CA 1.262 55.281 54.000 0.031 0.000 0.662 211 D CB -1.376 39.441 40.800 0.028 0.000 1.059 211 D HN 0.384 nan 8.370 nan 0.000 0.428 212 S N -1.516 114.120 115.700 -0.107 0.000 2.537 212 S HA 0.620 5.088 4.470 -0.003 0.000 0.270 212 S C 0.677 175.042 174.600 -0.392 0.000 1.142 212 S CA 0.687 58.825 58.200 -0.105 0.000 0.870 212 S CB 1.605 64.769 63.200 -0.060 0.000 1.112 212 S HN 1.074 nan 8.310 nan 0.000 0.466 213 G N 1.736 110.167 108.800 -0.615 0.000 2.141 213 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.231 213 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.231 213 G C -0.253 174.544 174.900 -0.171 0.000 0.984 213 G CA 0.090 44.597 45.100 -0.988 0.000 0.660 213 G HN 0.700 nan 8.290 nan 0.000 0.525 214 Y N 1.416 121.725 120.300 0.015 0.000 2.578 214 Y HA 0.276 4.824 4.550 -0.003 0.000 0.339 214 Y C 2.143 178.078 175.900 0.058 0.000 1.231 214 Y CA 0.753 58.910 58.100 0.094 0.000 1.461 214 Y CB 0.822 39.334 38.460 0.087 0.000 1.323 214 Y HN 0.297 nan 8.280 nan 0.000 0.590 215 S N -1.473 114.339 115.700 0.187 0.000 2.547 215 S HA -0.155 4.313 4.470 -0.003 0.000 0.235 215 S C 1.476 176.138 174.600 0.103 0.000 0.980 215 S CA 1.025 59.285 58.200 0.100 0.000 0.941 215 S CB -0.929 62.291 63.200 0.034 0.000 0.763 215 S HN 0.862 nan 8.310 nan 0.000 0.532 216 T N -0.678 113.964 114.554 0.146 0.000 3.085 216 T HA 0.127 4.475 4.350 -0.003 0.000 0.263 216 T C 0.311 175.107 174.700 0.160 0.000 1.127 216 T CA 0.050 62.218 62.100 0.114 0.000 1.103 216 T CB -0.516 68.400 68.868 0.081 0.000 0.921 216 T HN 0.518 nan 8.240 nan 0.000 0.510 217 E N 1.465 121.805 120.200 0.232 0.000 2.003 217 E HA 0.288 4.636 4.350 -0.003 0.000 0.279 217 E C 0.583 177.329 176.600 0.244 0.000 1.132 217 E CA -0.216 56.427 56.400 0.405 0.000 0.888 217 E CB 0.515 30.476 29.700 0.435 0.000 1.056 217 E HN 0.376 nan 8.360 nan 0.000 0.399 218 R N 2.270 122.756 120.500 -0.024 0.000 2.535 218 R HA 0.214 4.552 4.340 -0.003 0.000 0.323 218 R C 0.475 176.363 176.300 -0.687 0.000 0.979 218 R CA 0.063 55.963 56.100 -0.334 0.000 1.120 218 R CB 1.161 31.218 30.300 -0.405 0.000 1.306 218 R HN 0.682 nan 8.270 nan 0.000 0.540 219 G N 0.945 108.909 108.800 -1.393 0.000 2.728 219 G HA2 0.040 3.998 3.960 -0.003 0.000 0.294 219 G HA3 0.040 3.998 3.960 -0.003 0.000 0.294 219 G C -1.027 173.146 174.900 -1.212 0.000 1.342 219 G CA -0.527 43.497 45.100 -1.792 0.000 0.866 219 G HN 0.389 nan 8.290 nan 0.000 0.534 220 A N -1.191 121.121 122.820 -0.848 0.000 2.594 220 A HA 1.195 5.513 4.320 -0.003 0.000 0.291 220 A C 1.343 178.879 177.584 -0.081 0.000 1.105 220 A CA 1.328 53.204 52.037 -0.268 0.000 0.694 220 A CB 0.971 19.922 19.000 -0.081 0.000 1.291 220 A HN 3.086 nan 8.150 nan 0.000 0.410 221 G N 1.161 109.965 108.800 0.007 0.000 2.596 221 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.295 221 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.295 221 G C 0.714 175.644 174.900 0.050 0.000 1.240 221 G CA 0.687 45.802 45.100 0.025 0.000 0.985 221 G HN 1.032 nan 8.290 nan 0.000 0.555 222 N N 1.610 120.336 118.700 0.044 0.000 2.348 222 N HA -0.076 4.662 4.740 -0.003 0.000 0.185 222 N C 2.173 177.738 175.510 0.091 0.000 1.019 222 N CA 1.750 54.834 53.050 0.057 0.000 0.880 222 N CB -0.591 37.909 38.487 0.022 0.000 0.965 222 N HN 0.884 nan 8.380 nan 0.000 0.437 223 G N -0.937 107.902 108.800 0.066 0.000 2.920 223 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.208 223 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.208 223 G C 0.264 175.226 174.900 0.105 0.000 1.159 223 G CA -0.185 44.968 45.100 0.089 0.000 0.784 223 G HN 0.396 nan 8.290 nan 0.000 0.535 224 H N -0.127 118.935 119.070 -0.013 0.000 3.046 224 H HA 0.373 4.927 4.556 -0.003 0.000 0.303 224 H C 1.467 176.734 175.328 -0.101 0.000 1.002 224 H CA 1.207 57.190 56.048 -0.109 0.000 1.460 224 H CB 0.351 30.055 29.762 -0.097 0.000 1.493 224 H HN 0.182 nan 8.280 nan 0.000 0.559 225 G N 3.674 112.045 108.800 -0.714 0.000 2.176 225 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.232 225 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.232 225 G C 0.076 174.490 174.900 -0.811 0.000 0.986 225 G CA 0.318 44.996 45.100 -0.704 0.000 0.643 225 G HN 0.632 nan 8.290 nan 0.000 0.522 226 Y N 0.528 120.691 120.300 -0.228 0.000 2.696 226 Y HA 0.488 5.036 4.550 -0.003 0.000 0.260 226 Y C 0.736 176.526 175.900 -0.182 0.000 1.165 226 Y CA -0.484 57.496 58.100 -0.198 0.000 1.189 226 Y CB 0.613 38.986 38.460 -0.145 0.000 1.180 226 Y HN 0.274 nan 8.280 nan 0.000 0.538 227 N N 0.934 119.567 118.700 -0.111 0.000 2.352 227 N HA 0.578 5.316 4.740 -0.003 0.000 0.291 227 N C -1.661 173.828 175.510 -0.035 0.000 1.040 227 N CA -0.313 52.727 53.050 -0.018 0.000 0.864 227 N CB 1.115 39.641 38.487 0.064 0.000 1.440 227 N HN 0.076 nan 8.380 nan 0.000 0.483 228 I N 2.318 122.900 120.570 0.020 0.000 2.468 228 I HA 0.321 4.489 4.170 -0.003 0.000 0.284 228 I C -0.688 175.488 176.117 0.100 0.000 1.038 228 I CA -0.679 60.630 61.300 0.016 0.000 1.083 228 I CB 1.636 39.616 38.000 -0.032 0.000 1.223 228 I HN 0.499 nan 8.210 nan 0.000 0.443 229 N N 4.960 123.732 118.700 0.120 0.000 2.456 229 N HA 0.490 5.228 4.740 -0.003 0.000 0.288 229 N C -0.818 174.703 175.510 0.018 0.000 1.059 229 N CA -0.606 52.549 53.050 0.174 0.000 0.946 229 N CB 2.361 40.985 38.487 0.229 0.000 1.150 229 N HN 0.215 nan 8.380 nan 0.000 0.479 230 V N 3.143 122.994 119.914 -0.106 0.000 2.260 230 V HA 0.286 4.404 4.120 -0.003 0.000 0.263 230 V C -2.199 173.626 176.094 -0.447 0.000 1.036 230 V CA -1.539 60.636 62.300 -0.208 0.000 0.874 230 V CB 0.174 31.911 31.823 -0.142 0.000 1.116 230 V HN 0.611 nan 8.190 nan 0.000 0.454 231 P HA 0.335 nan 4.420 nan 0.000 0.271 231 P C -0.712 176.435 177.300 -0.254 0.000 1.216 231 P CA 0.113 62.971 63.100 -0.403 0.000 0.771 231 P CB 1.510 33.115 31.700 -0.158 0.000 0.864 232 L N 4.931 126.052 121.223 -0.169 0.000 2.341 232 L HA 0.537 4.875 4.340 -0.003 0.000 0.267 232 L C -2.238 174.624 176.870 -0.014 0.000 1.009 232 L CA -2.843 51.920 54.840 -0.128 0.000 0.819 232 L CB 2.450 44.378 42.059 -0.218 0.000 1.323 232 L HN 0.175 nan 8.230 nan 0.000 0.425 233 P HA 0.199 nan 4.420 nan 0.000 0.275 233 P C -2.631 174.706 177.300 0.061 0.000 1.228 233 P CA -1.600 61.523 63.100 0.037 0.000 0.786 233 P CB -0.154 31.554 31.700 0.014 0.000 0.927 234 P HA -0.017 nan 4.420 nan 0.000 0.264 234 P C 1.131 178.471 177.300 0.067 0.000 1.179 234 P CA 1.627 64.778 63.100 0.085 0.000 0.763 234 P CB -0.168 31.580 31.700 0.080 0.000 0.806 235 G N 1.276 110.120 108.800 0.073 0.000 2.195 235 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.246 235 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.246 235 G C 0.367 175.301 174.900 0.056 0.000 0.984 235 G CA -0.004 45.128 45.100 0.054 0.000 0.633 235 G HN 0.589 nan 8.290 nan 0.000 0.525 236 S N 0.919 116.667 115.700 0.080 0.000 2.537 236 S HA 0.530 4.998 4.470 -0.003 0.000 0.286 236 S C 0.991 175.686 174.600 0.159 0.000 1.299 236 S CA 0.553 58.809 58.200 0.092 0.000 1.067 236 S CB 1.334 64.571 63.200 0.062 0.000 0.864 236 S HN 1.272 nan 8.310 nan 0.000 0.494 237 G N 2.044 110.918 108.800 0.123 0.000 3.257 237 G HA2 0.270 4.228 3.960 -0.003 0.000 0.205 237 G HA3 0.270 4.228 3.960 -0.003 0.000 0.205 237 G C 0.536 175.497 174.900 0.100 0.000 1.234 237 G CA -0.553 44.597 45.100 0.084 0.000 0.918 237 G HN 0.530 nan 8.290 nan 0.000 0.602 238 N N 0.301 118.998 118.700 -0.005 0.000 2.094 238 N HA -0.151 4.587 4.740 -0.003 0.000 0.191 238 N C 2.379 177.912 175.510 0.039 0.000 1.023 238 N CA 1.602 54.639 53.050 -0.022 0.000 0.857 238 N CB -0.556 37.901 38.487 -0.050 0.000 1.013 238 N HN 0.481 nan 8.380 nan 0.000 0.426 239 A N 0.891 123.728 122.820 0.029 0.000 1.877 239 A HA -0.004 4.315 4.320 -0.003 0.000 0.216 239 A C 2.382 179.996 177.584 0.050 0.000 1.186 239 A CA 2.157 54.210 52.037 0.026 0.000 0.620 239 A CB -0.993 18.002 19.000 -0.008 0.000 0.822 239 A HN 0.332 nan 8.150 nan 0.000 0.443 240 A N -1.656 121.188 122.820 0.040 0.000 1.902 240 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 240 A C 2.118 179.694 177.584 -0.013 0.000 1.181 240 A CA 1.588 53.628 52.037 0.006 0.000 0.623 240 A CB -0.831 18.141 19.000 -0.047 0.000 0.818 240 A HN 0.580 nan 8.150 nan 0.000 0.443 241 Y N 0.003 120.285 120.300 -0.029 0.000 2.145 241 Y HA -0.137 4.412 4.550 -0.002 0.000 0.286 241 Y C 2.239 178.121 175.900 -0.030 0.000 1.145 241 Y CA 1.781 59.848 58.100 -0.055 0.000 1.148 241 Y CB -0.250 38.118 38.460 -0.153 0.000 0.981 241 Y HN 0.183 nan 8.280 nan 0.000 0.507 242 L N -1.516 119.779 121.223 0.120 0.000 2.156 242 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 242 L C 2.260 179.179 176.870 0.082 0.000 1.095 242 L CA 1.296 56.184 54.840 0.080 0.000 0.770 242 L CB -0.549 41.546 42.059 0.060 0.000 0.914 242 L HN 0.275 nan 8.230 nan 0.000 0.439 243 H N 0.327 119.395 119.070 -0.004 0.000 2.321 243 H HA -0.140 4.414 4.556 -0.003 0.000 0.300 243 H C 2.184 177.497 175.328 -0.026 0.000 1.087 243 H CA 1.599 57.636 56.048 -0.017 0.000 1.319 243 H CB 0.081 29.825 29.762 -0.030 0.000 1.379 243 H HN 0.265 nan 8.280 nan 0.000 0.501 244 A N 0.765 123.566 122.820 -0.032 0.000 1.883 244 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 244 A C 2.355 179.905 177.584 -0.057 0.000 1.186 244 A CA 2.033 54.016 52.037 -0.090 0.000 0.624 244 A CB -0.572 18.352 19.000 -0.128 0.000 0.822 244 A HN 0.415 nan 8.150 nan 0.000 0.444 245 M N -0.053 119.550 119.600 0.005 0.000 2.073 245 M HA -0.164 4.314 4.480 -0.003 0.000 0.258 245 M C 1.534 177.832 176.300 -0.002 0.000 1.070 245 M CA 1.759 57.085 55.300 0.043 0.000 1.103 245 M CB -1.594 31.057 32.600 0.085 0.000 1.321 245 M HN 0.368 nan 8.290 nan 0.000 0.405 246 D N -0.436 119.936 120.400 -0.046 0.000 2.149 246 D HA -0.095 4.543 4.640 -0.003 0.000 0.201 246 D C 2.259 178.490 176.300 -0.114 0.000 0.972 246 D CA 0.906 54.869 54.000 -0.062 0.000 0.835 246 D CB -0.101 40.666 40.800 -0.054 0.000 0.966 246 D HN 0.365 nan 8.370 nan 0.000 0.476 247 Q N -0.151 119.517 119.800 -0.220 0.000 2.302 247 Q HA 0.059 4.397 4.340 -0.003 0.000 0.202 247 Q C 1.973 177.897 176.000 -0.126 0.000 0.936 247 Q CA 0.478 56.145 55.803 -0.225 0.000 0.886 247 Q CB 0.824 29.313 28.738 -0.415 0.000 0.986 247 Q HN 0.214 nan 8.270 nan 0.000 0.487 248 V N -1.161 118.693 119.914 -0.100 0.000 3.029 248 V HA -0.009 4.109 4.120 -0.003 0.000 0.230 248 V C 2.081 178.161 176.094 -0.024 0.000 1.254 248 V CA 0.419 62.684 62.300 -0.058 0.000 1.276 248 V CB 0.063 31.850 31.823 -0.060 0.000 1.080 248 V HN -0.080 nan 8.190 nan 0.000 0.495 249 V N 0.780 120.693 119.914 -0.001 0.000 2.270 249 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 249 V C 2.348 178.466 176.094 0.039 0.000 1.043 249 V CA 2.151 64.472 62.300 0.035 0.000 1.014 249 V CB -0.589 31.286 31.823 0.086 0.000 0.645 249 V HN 0.399 nan 8.190 nan 0.000 0.447 250 L N -0.139 121.109 121.223 0.041 0.000 2.017 250 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 250 L C 0.083 176.973 176.870 0.032 0.000 1.073 250 L CA 1.771 56.638 54.840 0.045 0.000 0.745 250 L CB -2.025 40.062 42.059 0.047 0.000 0.894 250 L HN 0.354 nan 8.230 nan 0.000 0.432 251 P HA -0.161 nan 4.420 nan 0.000 0.216 251 P C 1.503 178.816 177.300 0.022 0.000 1.150 251 P CA 1.738 64.845 63.100 0.012 0.000 0.837 251 P CB -0.006 31.690 31.700 -0.008 0.000 0.786 252 A N -0.451 122.378 122.820 0.016 0.000 1.877 252 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 252 A C 2.220 179.845 177.584 0.067 0.000 1.186 252 A CA 1.503 53.552 52.037 0.021 0.000 0.620 252 A CB -1.680 17.313 19.000 -0.011 0.000 0.822 252 A HN 0.104 nan 8.150 nan 0.000 0.443 253 L N -1.139 120.124 121.223 0.066 0.000 2.046 253 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 253 L C 2.896 179.835 176.870 0.115 0.000 1.077 253 L CA 1.624 56.525 54.840 0.102 0.000 0.747 253 L CB -0.505 41.597 42.059 0.072 0.000 0.896 253 L HN 0.364 nan 8.230 nan 0.000 0.432 254 R N -0.173 120.374 120.500 0.077 0.000 2.096 254 R HA -0.125 4.213 4.340 -0.003 0.000 0.235 254 R C 2.428 178.767 176.300 0.065 0.000 1.127 254 R CA 1.291 57.427 56.100 0.060 0.000 0.968 254 R CB -0.462 29.863 30.300 0.042 0.000 0.861 254 R HN 0.360 nan 8.270 nan 0.000 0.440 255 A N 0.128 122.996 122.820 0.080 0.000 1.930 255 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 255 A C 1.910 179.578 177.584 0.139 0.000 1.175 255 A CA 1.066 53.155 52.037 0.087 0.000 0.627 255 A CB -0.527 18.519 19.000 0.077 0.000 0.815 255 A HN 0.426 nan 8.150 nan 0.000 0.443 256 Y N -0.416 119.905 120.300 0.035 0.000 2.420 256 Y HA 0.054 4.602 4.550 -0.003 0.000 0.292 256 Y C 0.433 176.346 175.900 0.021 0.000 1.119 256 Y CA 0.880 59.012 58.100 0.054 0.000 1.229 256 Y CB 0.311 38.809 38.460 0.064 0.000 1.026 256 Y HN 0.333 nan 8.280 nan 0.000 0.554 257 R N 0.054 120.550 120.500 -0.007 0.000 3.205 257 R HA -0.153 4.185 4.340 -0.003 0.000 0.249 257 R C -2.794 173.394 176.300 -0.187 0.000 0.937 257 R CA 0.624 56.669 56.100 -0.092 0.000 0.641 257 R CB -2.599 27.633 30.300 -0.114 0.000 1.114 257 R HN 0.352 nan 8.270 nan 0.000 0.451 258 P HA 0.039 nan 4.420 nan 0.000 0.272 258 P C 0.193 177.468 177.300 -0.041 0.000 1.223 258 P CA -0.074 63.019 63.100 -0.013 0.000 0.784 258 P CB 0.610 32.413 31.700 0.172 0.000 0.923 259 Q N 0.032 119.800 119.800 -0.055 0.000 2.425 259 Q HA 0.205 4.543 4.340 -0.003 0.000 0.204 259 Q C 0.154 176.140 176.000 -0.022 0.000 0.933 259 Q CA 0.571 56.348 55.803 -0.042 0.000 0.939 259 Q CB 0.013 28.719 28.738 -0.055 0.000 1.044 259 Q HN 0.294 nan 8.270 nan 0.000 0.513 260 L N -0.597 120.614 121.223 -0.019 0.000 2.549 260 L HA 0.469 4.807 4.340 -0.003 0.000 0.259 260 L C -1.945 174.904 176.870 -0.036 0.000 0.934 260 L CA -0.573 54.253 54.840 -0.023 0.000 0.865 260 L CB 1.635 43.678 42.059 -0.026 0.000 1.352 260 L HN -0.104 nan 8.230 nan 0.000 0.410 261 I N 5.480 126.016 120.570 -0.057 0.000 2.378 261 I HA 0.481 4.649 4.170 -0.003 0.000 0.291 261 I C -0.557 175.453 176.117 -0.177 0.000 0.992 261 I CA -0.453 60.785 61.300 -0.103 0.000 1.154 261 I CB 1.682 39.622 38.000 -0.100 0.000 1.315 261 I HN 0.499 nan 8.210 nan 0.000 0.448 262 I N 6.606 127.055 120.570 -0.201 0.000 2.377 262 I HA 0.361 4.529 4.170 -0.003 0.000 0.293 262 I C -0.538 175.358 176.117 -0.369 0.000 0.987 262 I CA -0.855 60.290 61.300 -0.259 0.000 1.185 262 I CB 1.899 39.794 38.000 -0.175 0.000 1.341 262 I HN 0.169 nan 8.210 nan 0.000 0.455 263 V N 4.906 124.480 119.914 -0.566 0.000 2.370 263 V HA 0.392 4.510 4.120 -0.003 0.000 0.283 263 V C 0.715 176.464 176.094 -0.575 0.000 1.023 263 V CA -0.641 61.228 62.300 -0.717 0.000 0.857 263 V CB 1.451 32.519 31.823 -1.258 0.000 0.985 263 V HN 0.919 nan 8.190 nan 0.000 0.443 264 G N 2.480 110.996 108.800 -0.474 0.000 2.621 264 G HA2 0.271 4.229 3.960 -0.003 0.000 0.306 264 G HA3 0.271 4.229 3.960 -0.003 0.000 0.306 264 G C 0.269 174.831 174.900 -0.563 0.000 0.893 264 G CA -0.048 44.816 45.100 -0.393 0.000 1.486 264 G HN 0.653 nan 8.290 nan 0.000 0.477 265 S N 2.356 117.732 115.700 -0.541 0.000 2.592 265 S HA 0.577 5.046 4.470 -0.003 0.000 0.305 265 S C 0.851 175.145 174.600 -0.510 0.000 1.118 265 S CA -0.343 57.503 58.200 -0.589 0.000 1.075 265 S CB -0.174 62.922 63.200 -0.173 0.000 1.107 265 S HN 0.727 nan 8.310 nan 0.000 0.503 266 G N 2.302 110.861 108.800 -0.402 0.000 2.434 266 G HA2 0.605 4.563 3.960 -0.003 0.000 0.330 266 G HA3 0.605 4.563 3.960 -0.003 0.000 0.330 266 G C -0.398 174.148 174.900 -0.590 0.000 1.155 266 G CA -0.708 44.163 45.100 -0.382 0.000 0.917 266 G HN 0.692 nan 8.290 nan 0.000 0.493 267 F N -0.158 119.750 119.950 -0.069 0.000 2.735 267 F HA 0.163 4.689 4.527 -0.002 0.000 0.304 267 F C 1.201 177.004 175.800 0.006 0.000 1.119 267 F CA -0.607 57.202 58.000 -0.319 0.000 1.280 267 F CB 0.990 39.618 39.000 -0.619 0.000 0.994 267 F HN 0.441 nan 8.300 nan 0.000 0.520 268 D N 0.228 120.750 120.400 0.204 0.000 2.363 268 D HA -0.055 4.584 4.640 -0.003 0.000 0.226 268 D C 1.744 178.207 176.300 0.273 0.000 1.020 268 D CA 0.500 54.671 54.000 0.286 0.000 0.892 268 D CB -0.259 40.788 40.800 0.413 0.000 0.900 268 D HN 0.223 nan 8.370 nan 0.000 0.531 269 A N 0.450 123.456 122.820 0.310 0.000 2.238 269 A HA 0.144 4.462 4.320 -0.003 0.000 0.208 269 A C 1.264 178.967 177.584 0.199 0.000 1.177 269 A CA 0.098 52.251 52.037 0.193 0.000 0.804 269 A CB -0.587 18.376 19.000 -0.061 0.000 0.823 269 A HN 0.288 nan 8.150 nan 0.000 0.482 270 S N -1.324 114.609 115.700 0.388 0.000 2.579 270 S HA 0.177 4.646 4.470 -0.003 0.000 0.275 270 S C 1.052 175.803 174.600 0.252 0.000 1.345 270 S CA 0.307 58.750 58.200 0.406 0.000 1.031 270 S CB 0.350 63.850 63.200 0.501 0.000 0.892 270 S HN 0.347 nan 8.310 nan 0.000 0.529 271 M N 2.199 121.925 119.600 0.210 0.000 2.195 271 M HA 0.019 4.498 4.480 -0.003 0.000 0.260 271 M C 1.032 177.380 176.300 0.081 0.000 1.066 271 M CA 1.777 57.130 55.300 0.088 0.000 1.089 271 M CB -0.625 31.973 32.600 -0.002 0.000 1.377 271 M HN 0.783 nan 8.290 nan 0.000 0.411 272 L N -1.079 120.223 121.223 0.132 0.000 2.769 272 L HA 0.213 4.552 4.340 -0.003 0.000 0.240 272 L C 0.215 177.194 176.870 0.182 0.000 1.163 272 L CA -0.428 54.479 54.840 0.111 0.000 0.962 272 L CB -0.269 41.809 42.059 0.031 0.000 1.258 272 L HN 0.080 nan 8.230 nan 0.000 0.513 273 D N 1.920 122.449 120.400 0.215 0.000 2.351 273 D HA 0.091 4.730 4.640 -0.003 0.000 0.251 273 D C -1.383 175.051 176.300 0.223 0.000 1.137 273 D CA -1.324 52.829 54.000 0.255 0.000 0.879 273 D CB 2.102 43.083 40.800 0.302 0.000 1.181 273 D HN -0.017 nan 8.370 nan 0.000 0.448 274 P HA -0.051 nan 4.420 nan 0.000 0.221 274 P C 1.313 178.710 177.300 0.162 0.000 1.150 274 P CA 0.532 63.732 63.100 0.167 0.000 0.800 274 P CB 0.486 32.272 31.700 0.143 0.000 0.787 275 L N -1.559 119.798 121.223 0.223 0.000 2.685 275 L HA 0.420 4.758 4.340 -0.003 0.000 0.233 275 L C 0.864 177.931 176.870 0.328 0.000 1.173 275 L CA -0.284 54.693 54.840 0.227 0.000 0.961 275 L CB -0.089 42.046 42.059 0.127 0.000 1.217 275 L HN -0.028 nan 8.230 nan 0.000 0.478 276 A N -0.687 122.277 122.820 0.241 0.000 2.536 276 A HA 0.664 4.982 4.320 -0.003 0.000 0.293 276 A C -0.484 177.194 177.584 0.157 0.000 1.119 276 A CA -0.664 51.487 52.037 0.190 0.000 0.654 276 A CB 1.040 20.118 19.000 0.130 0.000 1.291 276 A HN 0.022 nan 8.150 nan 0.000 0.439 277 R N 0.018 120.601 120.500 0.138 0.000 2.652 277 R HA 0.282 4.621 4.340 -0.003 0.000 0.372 277 R C -0.368 175.998 176.300 0.111 0.000 1.104 277 R CA -0.121 56.047 56.100 0.114 0.000 1.072 277 R CB 0.149 30.509 30.300 0.099 0.000 1.367 277 R HN 0.690 nan 8.270 nan 0.000 0.577 278 M N -0.121 119.556 119.600 0.129 0.000 2.369 278 M HA 0.424 4.902 4.480 -0.003 0.000 0.291 278 M C 0.952 177.301 176.300 0.082 0.000 1.178 278 M CA -0.224 55.153 55.300 0.129 0.000 0.996 278 M CB 0.752 33.464 32.600 0.186 0.000 1.472 278 M HN -0.076 nan 8.290 nan 0.000 0.496 279 M N 0.499 120.128 119.600 0.049 0.000 2.705 279 M HA 0.233 4.711 4.480 -0.003 0.000 0.387 279 M C -0.702 175.570 176.300 -0.046 0.000 1.204 279 M CA -0.183 55.124 55.300 0.011 0.000 0.905 279 M CB 0.556 33.159 32.600 0.006 0.000 1.394 279 M HN 0.227 nan 8.290 nan 0.000 0.515 280 V N 1.728 121.562 119.914 -0.135 0.000 2.637 280 V HA 0.183 4.301 4.120 -0.003 0.000 0.296 280 V C 0.905 176.938 176.094 -0.102 0.000 1.046 280 V CA 0.023 62.115 62.300 -0.346 0.000 1.066 280 V CB 0.814 32.055 31.823 -0.970 0.000 0.968 280 V HN 0.548 nan 8.190 nan 0.000 0.483 281 T N 1.864 116.375 114.554 -0.071 0.000 2.937 281 T HA 0.637 4.985 4.350 -0.003 0.000 0.283 281 T C 1.251 176.074 174.700 0.205 0.000 1.012 281 T CA -0.101 62.115 62.100 0.194 0.000 0.997 281 T CB 1.772 70.721 68.868 0.135 0.000 1.136 281 T HN 0.701 nan 8.240 nan 0.000 0.551 282 A N 0.261 123.257 122.820 0.295 0.000 1.940 282 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 282 A C 1.953 179.621 177.584 0.140 0.000 1.176 282 A CA 2.291 54.415 52.037 0.144 0.000 0.631 282 A CB -1.390 17.634 19.000 0.041 0.000 0.814 282 A HN 1.006 nan 8.150 nan 0.000 0.446 283 D N -0.888 119.603 120.400 0.153 0.000 2.144 283 D HA -0.012 4.626 4.640 -0.003 0.000 0.200 283 D C 1.966 178.283 176.300 0.029 0.000 0.978 283 D CA 1.515 55.579 54.000 0.107 0.000 0.833 283 D CB -0.399 40.503 40.800 0.169 0.000 0.961 283 D HN 0.299 nan 8.370 nan 0.000 0.470 284 G N -0.699 108.071 108.800 -0.050 0.000 2.421 284 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.216 284 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.216 284 G C 1.366 176.104 174.900 -0.271 0.000 1.171 284 G CA 0.563 45.541 45.100 -0.204 0.000 0.775 284 G HN 0.268 nan 8.290 nan 0.000 0.543 285 F N 0.647 120.510 119.950 -0.146 0.000 2.186 285 F HA 0.094 4.620 4.527 -0.003 0.000 0.299 285 F C 2.689 178.432 175.800 -0.096 0.000 1.090 285 F CA 1.198 59.080 58.000 -0.196 0.000 1.307 285 F CB -0.326 38.629 39.000 -0.074 0.000 1.019 285 F HN 0.014 nan 8.300 nan 0.000 0.489 286 R N 0.475 121.052 120.500 0.128 0.000 2.096 286 R HA -0.231 4.107 4.340 -0.003 0.000 0.240 286 R C 2.124 178.473 176.300 0.082 0.000 1.139 286 R CA 2.059 58.215 56.100 0.093 0.000 0.952 286 R CB -0.324 30.011 30.300 0.059 0.000 0.854 286 R HN 0.357 nan 8.270 nan 0.000 0.436 287 Q N -0.424 119.399 119.800 0.038 0.000 2.119 287 Q HA -0.135 4.204 4.340 -0.003 0.000 0.201 287 Q C 2.232 178.263 176.000 0.051 0.000 0.972 287 Q CA 1.786 57.613 55.803 0.039 0.000 0.847 287 Q CB -0.028 28.719 28.738 0.015 0.000 0.903 287 Q HN 0.406 nan 8.270 nan 0.000 0.433 288 M N 0.063 119.651 119.600 -0.020 0.000 2.086 288 M HA -0.179 4.299 4.480 -0.003 0.000 0.261 288 M C 2.372 178.801 176.300 0.216 0.000 1.067 288 M CA 1.594 56.872 55.300 -0.036 0.000 1.116 288 M CB -0.330 31.994 32.600 -0.459 0.000 1.348 288 M HN 0.245 nan 8.290 nan 0.000 0.407 289 A N 0.278 123.276 122.820 0.296 0.000 1.877 289 A HA -0.207 4.111 4.320 -0.003 0.000 0.216 289 A C 2.092 179.914 177.584 0.396 0.000 1.186 289 A CA 2.065 54.444 52.037 0.571 0.000 0.620 289 A CB -0.637 18.623 19.000 0.434 0.000 0.822 289 A HN 0.400 nan 8.150 nan 0.000 0.443 290 R N -0.119 120.524 120.500 0.239 0.000 2.073 290 R HA -0.090 4.248 4.340 -0.003 0.000 0.234 290 R C 2.248 178.657 176.300 0.181 0.000 1.134 290 R CA 1.996 58.202 56.100 0.178 0.000 0.952 290 R CB -0.491 29.879 30.300 0.116 0.000 0.850 290 R HN 0.518 nan 8.270 nan 0.000 0.433 291 R N -0.930 119.674 120.500 0.173 0.000 2.091 291 R HA -0.080 4.258 4.340 -0.003 0.000 0.238 291 R C 2.145 178.556 176.300 0.185 0.000 1.136 291 R CA 2.171 58.364 56.100 0.155 0.000 0.959 291 R CB -0.381 30.000 30.300 0.136 0.000 0.856 291 R HN 0.324 nan 8.270 nan 0.000 0.437 292 T N 0.683 115.397 114.554 0.267 0.000 2.857 292 T HA -0.014 4.334 4.350 -0.003 0.000 0.266 292 T C 1.857 176.687 174.700 0.218 0.000 1.048 292 T CA 0.951 63.205 62.100 0.257 0.000 1.139 292 T CB -0.061 69.023 68.868 0.360 0.000 0.874 292 T HN 0.121 nan 8.240 nan 0.000 0.455 293 I N 1.416 122.156 120.570 0.283 0.000 2.252 293 I HA -0.142 4.026 4.170 -0.003 0.000 0.245 293 I C 2.249 178.462 176.117 0.161 0.000 1.102 293 I CA 1.094 62.543 61.300 0.247 0.000 1.385 293 I CB -0.305 37.867 38.000 0.286 0.000 1.064 293 I HN 0.084 nan 8.210 nan 0.000 0.414 294 D N 0.097 120.584 120.400 0.145 0.000 2.144 294 D HA -0.207 4.431 4.640 -0.003 0.000 0.199 294 D C 2.204 178.558 176.300 0.089 0.000 0.984 294 D CA 1.092 55.154 54.000 0.105 0.000 0.834 294 D CB -0.578 40.279 40.800 0.094 0.000 0.955 294 D HN 0.383 nan 8.370 nan 0.000 0.465 295 C N 1.002 120.361 119.300 0.097 0.000 2.413 295 C HA -0.079 4.379 4.460 -0.003 0.000 0.276 295 C C 2.899 177.930 174.990 0.067 0.000 1.236 295 C CA 1.483 60.548 59.018 0.079 0.000 1.735 295 C CB -1.073 26.718 27.740 0.084 0.000 2.031 295 C HN 0.356 nan 8.230 nan 0.000 0.474 296 A N 0.184 123.048 122.820 0.073 0.000 1.940 296 A HA 0.068 4.386 4.320 -0.003 0.000 0.219 296 A C 2.443 180.061 177.584 0.056 0.000 1.176 296 A CA 2.288 54.359 52.037 0.058 0.000 0.631 296 A CB -1.083 17.953 19.000 0.061 0.000 0.814 296 A HN 0.858 nan 8.150 nan 0.000 0.446 297 A N 0.029 122.890 122.820 0.068 0.000 1.902 297 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 297 A C 1.773 179.384 177.584 0.046 0.000 1.181 297 A CA 1.936 54.008 52.037 0.059 0.000 0.623 297 A CB -0.566 18.474 19.000 0.065 0.000 0.818 297 A HN 0.450 nan 8.150 nan 0.000 0.443 298 D N -0.390 120.037 120.400 0.046 0.000 2.144 298 D HA -0.090 4.548 4.640 -0.003 0.000 0.200 298 D C 1.810 178.128 176.300 0.029 0.000 0.978 298 D CA 1.758 55.780 54.000 0.037 0.000 0.833 298 D CB -0.135 40.689 40.800 0.039 0.000 0.961 298 D HN 0.744 nan 8.370 nan 0.000 0.470 299 I N -2.535 118.053 120.570 0.030 0.000 4.312 299 I HA 0.167 4.336 4.170 -0.003 0.000 0.324 299 I C 0.650 176.774 176.117 0.012 0.000 1.298 299 I CA -0.065 61.247 61.300 0.021 0.000 1.231 299 I CB 0.666 38.682 38.000 0.026 0.000 1.152 299 I HN 0.000 nan 8.210 nan 0.000 0.421 300 C N -0.313 118.997 119.300 0.017 0.000 3.025 300 C HA 0.514 4.972 4.460 -0.003 0.000 0.240 300 C C -0.095 174.906 174.990 0.017 0.000 2.061 300 C CA -0.771 58.253 59.018 0.009 0.000 1.571 300 C CB -1.169 26.574 27.740 0.004 0.000 3.075 300 C HN 0.500 nan 8.230 nan 0.000 0.479 301 D N 1.196 121.609 120.400 0.022 0.000 2.772 301 D HA -0.091 4.547 4.640 -0.003 0.000 0.233 301 D C 1.478 177.801 176.300 0.038 0.000 1.143 301 D CA 2.351 56.367 54.000 0.027 0.000 0.700 301 D CB -1.474 39.338 40.800 0.020 0.000 1.076 301 D HN 1.665 nan 8.370 nan 0.000 0.430 302 G N -0.327 108.501 108.800 0.047 0.000 2.175 302 G HA2 -0.436 3.522 3.960 -0.003 0.000 0.265 302 G HA3 -0.436 3.522 3.960 -0.003 0.000 0.265 302 G C 0.363 175.302 174.900 0.065 0.000 0.979 302 G CA 0.446 45.584 45.100 0.064 0.000 0.663 302 G HN 0.542 nan 8.290 nan 0.000 0.533 303 R N 0.036 120.563 120.500 0.045 0.000 2.387 303 R HA 0.509 4.847 4.340 -0.003 0.000 0.321 303 R C 0.001 176.315 176.300 0.023 0.000 1.174 303 R CA 0.164 56.287 56.100 0.037 0.000 1.002 303 R CB 0.252 30.566 30.300 0.022 0.000 1.028 303 R HN 0.473 nan 8.270 nan 0.000 0.482 304 I N 2.270 122.864 120.570 0.041 0.000 2.569 304 I HA 0.299 4.467 4.170 -0.003 0.000 0.290 304 I C -1.272 174.856 176.117 0.018 0.000 1.088 304 I CA -1.011 60.283 61.300 -0.010 0.000 1.047 304 I CB 2.129 40.135 38.000 0.011 0.000 1.237 304 I HN 0.151 nan 8.210 nan 0.000 0.421 305 V N 7.798 127.650 119.914 -0.103 0.000 2.443 305 V HA 0.421 4.540 4.120 -0.003 0.000 0.293 305 V C -0.599 175.364 176.094 -0.219 0.000 1.021 305 V CA -0.420 61.849 62.300 -0.052 0.000 0.848 305 V CB 1.473 33.263 31.823 -0.055 0.000 0.998 305 V HN 0.465 nan 8.190 nan 0.000 0.424 306 F N 3.676 123.496 119.950 -0.217 0.000 2.394 306 F HA 0.630 5.156 4.527 -0.002 0.000 0.340 306 F C 0.219 175.646 175.800 -0.621 0.000 1.105 306 F CA -0.522 57.196 58.000 -0.469 0.000 1.124 306 F CB 1.707 40.352 39.000 -0.591 0.000 1.145 306 F HN 0.174 nan 8.300 nan 0.000 0.505 307 V N 2.827 122.498 119.914 -0.405 0.000 2.525 307 V HA 0.237 4.355 4.120 -0.003 0.000 0.299 307 V C -0.416 175.514 176.094 -0.273 0.000 1.034 307 V CA -1.029 61.083 62.300 -0.313 0.000 0.863 307 V CB 1.562 33.265 31.823 -0.201 0.000 0.999 307 V HN 0.615 nan 8.190 nan 0.000 0.423 308 Q N 3.912 123.630 119.800 -0.137 0.000 2.300 308 Q HA 0.146 4.484 4.340 -0.003 0.000 0.280 308 Q C 0.286 176.237 176.000 -0.083 0.000 1.033 308 Q CA 0.964 56.782 55.803 0.025 0.000 0.903 308 Q CB 0.645 29.518 28.738 0.225 0.000 1.195 308 Q HN 0.744 nan 8.270 nan 0.000 0.386 309 E N 2.127 122.241 120.200 -0.144 0.000 3.834 309 E HA 0.439 4.787 4.350 -0.003 0.000 0.318 309 E C 0.252 176.795 176.600 -0.095 0.000 0.680 309 E CA -0.088 56.197 56.400 -0.192 0.000 1.860 309 E CB -0.596 28.849 29.700 -0.425 0.000 2.061 309 E HN 0.708 nan 8.360 nan 0.000 0.447 310 G N -1.060 107.691 108.800 -0.081 0.000 2.509 310 G HA2 0.492 4.451 3.960 -0.003 0.000 0.269 310 G HA3 0.492 4.451 3.960 -0.003 0.000 0.269 310 G C -0.201 174.554 174.900 -0.242 0.000 1.416 310 G CA 0.060 45.135 45.100 -0.042 0.000 1.052 310 G HN 0.554 nan 8.290 nan 0.000 0.542 311 G N -2.944 105.451 108.800 -0.675 0.000 2.957 311 G HA2 0.171 4.130 3.960 -0.003 0.000 0.636 311 G HA3 0.171 4.130 3.960 -0.003 0.000 0.636 311 G C -0.804 173.624 174.900 -0.787 0.000 1.401 311 G CA -0.410 44.445 45.100 -0.408 0.000 0.941 311 G HN 0.758 nan 8.290 nan 0.000 0.610 312 Y N 0.946 121.370 120.300 0.207 0.000 2.610 312 Y HA 0.481 5.030 4.550 -0.002 0.000 0.254 312 Y C 1.435 177.415 175.900 0.133 0.000 1.110 312 Y CA 0.189 58.396 58.100 0.177 0.000 1.238 312 Y CB 1.504 40.085 38.460 0.201 0.000 1.322 312 Y HN 0.656 nan 8.280 nan 0.000 0.547 313 S N 3.804 119.615 115.700 0.186 0.000 2.399 313 S HA 0.187 4.655 4.470 -0.003 0.000 0.301 313 S C -1.559 173.050 174.600 0.015 0.000 1.093 313 S CA -1.630 56.654 58.200 0.140 0.000 1.077 313 S CB 0.748 64.073 63.200 0.208 0.000 0.980 313 S HN 0.060 nan 8.310 nan 0.000 0.494 314 P HA -0.102 nan 4.420 nan 0.000 0.223 314 P C 0.853 178.035 177.300 -0.196 0.000 1.151 314 P CA 1.012 63.999 63.100 -0.187 0.000 0.787 314 P CB -0.018 31.513 31.700 -0.282 0.000 0.788 315 H N -1.875 117.245 119.070 0.083 0.000 2.333 315 H HA -0.080 4.474 4.556 -0.003 0.000 0.302 315 H C 1.715 177.140 175.328 0.161 0.000 1.075 315 H CA 1.300 57.423 56.048 0.126 0.000 1.348 315 H CB -0.747 29.062 29.762 0.078 0.000 1.393 315 H HN 0.179 nan 8.280 nan 0.000 0.509 316 Y N 0.649 120.946 120.300 -0.005 0.000 2.558 316 Y HA 0.127 4.675 4.550 -0.003 0.000 0.273 316 Y C 2.439 178.289 175.900 -0.083 0.000 1.100 316 Y CA -0.209 57.830 58.100 -0.102 0.000 1.276 316 Y CB -0.350 37.962 38.460 -0.246 0.000 1.196 316 Y HN -0.009 nan 8.280 nan 0.000 0.527 317 L N 1.187 122.322 121.223 -0.148 0.000 2.051 317 L HA -0.189 4.150 4.340 -0.003 0.000 0.214 317 L C -0.909 175.564 176.870 -0.662 0.000 1.076 317 L CA 1.965 56.581 54.840 -0.373 0.000 0.758 317 L CB -1.219 40.742 42.059 -0.163 0.000 0.890 317 L HN 0.075 nan 8.230 nan 0.000 0.433 318 P HA -0.185 nan 4.420 nan 0.000 0.216 318 P C 1.249 178.022 177.300 -0.878 0.000 1.150 318 P CA 1.700 64.411 63.100 -0.649 0.000 0.843 318 P CB -0.125 31.261 31.700 -0.523 0.000 0.787 319 F N -1.350 118.309 119.950 -0.485 0.000 2.259 319 F HA -0.131 4.393 4.527 -0.004 0.000 0.298 319 F C 2.438 177.836 175.800 -0.671 0.000 1.088 319 F CA 0.767 58.498 58.000 -0.449 0.000 1.358 319 F CB -1.541 37.341 39.000 -0.197 0.000 1.040 319 F HN -0.023 nan 8.300 nan 0.000 0.505 320 C N 0.022 118.797 119.300 -0.875 0.000 2.453 320 C HA -0.073 4.386 4.460 -0.003 0.000 0.277 320 C C 3.150 177.238 174.990 -1.503 0.000 1.262 320 C CA 1.248 59.625 59.018 -1.069 0.000 1.718 320 C CB -1.628 25.343 27.740 -1.280 0.000 2.031 320 C HN 0.632 nan 8.230 nan 0.000 0.480 321 G N 0.214 107.786 108.800 -2.046 0.000 2.402 321 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.216 321 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.216 321 G C 1.524 175.820 174.900 -1.007 0.000 1.162 321 G CA 0.801 44.596 45.100 -2.174 0.000 0.777 321 G HN 0.433 nan 8.290 nan 0.000 0.539 322 L N 1.515 122.295 121.223 -0.738 0.000 2.042 322 L HA 0.041 4.379 4.340 -0.003 0.000 0.210 322 L C 3.096 179.840 176.870 -0.211 0.000 1.076 322 L CA 2.173 56.845 54.840 -0.280 0.000 0.749 322 L CB -0.742 41.171 42.059 -0.244 0.000 0.893 322 L HN 0.250 nan 8.230 nan 0.000 0.432 323 A N -1.173 121.505 122.820 -0.237 0.000 1.883 323 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 323 A C 2.269 179.812 177.584 -0.068 0.000 1.186 323 A CA 2.250 54.222 52.037 -0.109 0.000 0.624 323 A CB -1.205 17.752 19.000 -0.072 0.000 0.822 323 A HN 0.322 nan 8.150 nan 0.000 0.444 324 V N 0.799 120.662 119.914 -0.084 0.000 2.255 324 V HA -0.296 3.823 4.120 -0.003 0.000 0.247 324 V C 2.471 178.515 176.094 -0.083 0.000 1.051 324 V CA 1.968 64.265 62.300 -0.005 0.000 1.018 324 V CB -0.756 31.178 31.823 0.186 0.000 0.641 324 V HN 0.547 nan 8.190 nan 0.000 0.445 325 I N 0.112 120.620 120.570 -0.103 0.000 2.194 325 I HA -0.271 3.898 4.170 -0.003 0.000 0.246 325 I C 2.546 178.632 176.117 -0.052 0.000 1.093 325 I CA 1.877 63.132 61.300 -0.074 0.000 1.355 325 I CB -1.200 36.742 38.000 -0.097 0.000 1.046 325 I HN 0.492 nan 8.210 nan 0.000 0.413 326 E N 0.474 120.639 120.200 -0.059 0.000 2.160 326 E HA -0.213 4.136 4.350 -0.003 0.000 0.195 326 E C 1.936 178.522 176.600 -0.023 0.000 0.991 326 E CA 0.830 57.201 56.400 -0.048 0.000 0.810 326 E CB 0.009 29.681 29.700 -0.047 0.000 0.742 326 E HN 0.456 nan 8.360 nan 0.000 0.466 327 E N 0.383 120.581 120.200 -0.002 0.000 2.208 327 E HA -0.089 4.259 4.350 -0.003 0.000 0.193 327 E C 2.127 178.757 176.600 0.050 0.000 0.988 327 E CA 0.466 56.887 56.400 0.035 0.000 0.828 327 E CB 0.015 29.758 29.700 0.073 0.000 0.763 327 E HN 0.341 nan 8.360 nan 0.000 0.478 328 L N 0.703 121.947 121.223 0.034 0.000 2.072 328 L HA -0.105 4.233 4.340 -0.003 0.000 0.205 328 L C 2.571 179.476 176.870 0.058 0.000 1.079 328 L CA 1.718 56.601 54.840 0.072 0.000 0.752 328 L CB -0.465 41.645 42.059 0.084 0.000 0.906 328 L HN 0.185 nan 8.230 nan 0.000 0.436 329 T N -4.208 110.359 114.554 0.021 0.000 3.054 329 T HA 0.139 4.487 4.350 -0.003 0.000 0.259 329 T C 1.551 176.229 174.700 -0.037 0.000 1.092 329 T CA 0.547 62.647 62.100 -0.001 0.000 1.121 329 T CB 0.324 69.170 68.868 -0.035 0.000 0.912 329 T HN 0.435 nan 8.240 nan 0.000 0.489 330 G N 0.784 109.565 108.800 -0.032 0.000 2.155 330 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.257 330 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.257 330 G C 0.071 174.917 174.900 -0.090 0.000 0.983 330 G CA 0.114 45.190 45.100 -0.040 0.000 0.676 330 G HN 0.768 nan 8.290 nan 0.000 0.528 331 V N 1.146 120.971 119.914 -0.148 0.000 2.294 331 V HA 0.448 4.566 4.120 -0.003 0.000 0.272 331 V C 0.702 176.715 176.094 -0.134 0.000 1.027 331 V CA -0.515 61.654 62.300 -0.218 0.000 0.823 331 V CB 1.049 32.568 31.823 -0.507 0.000 1.030 331 V HN 0.344 nan 8.190 nan 0.000 0.457 332 R N 3.027 123.474 120.500 -0.088 0.000 2.666 332 R HA 0.267 4.606 4.340 -0.003 0.000 0.275 332 R C 0.767 177.042 176.300 -0.042 0.000 1.266 332 R CA -0.030 56.038 56.100 -0.054 0.000 1.401 332 R CB 0.699 30.977 30.300 -0.038 0.000 1.145 332 R HN 0.770 nan 8.270 nan 0.000 0.581 333 S N 0.547 116.225 115.700 -0.037 0.000 2.578 333 S HA 0.190 4.659 4.470 -0.003 0.000 0.231 333 S C 0.163 174.762 174.600 -0.002 0.000 0.994 333 S CA -0.356 57.831 58.200 -0.022 0.000 0.956 333 S CB 0.296 63.485 63.200 -0.019 0.000 0.870 333 S HN 0.285 nan 8.310 nan 0.000 0.494 334 L N 2.031 123.259 121.223 0.008 0.000 2.526 334 L HA 0.647 4.986 4.340 -0.003 0.000 0.263 334 L C -2.898 173.994 176.870 0.036 0.000 0.943 334 L CA -1.502 53.359 54.840 0.036 0.000 0.859 334 L CB 1.520 43.625 42.059 0.077 0.000 1.313 334 L HN -0.087 nan 8.230 nan 0.000 0.406 335 P HA 0.229 nan 4.420 nan 0.000 0.274 335 P C -1.355 175.937 177.300 -0.014 0.000 1.237 335 P CA -0.307 62.782 63.100 -0.019 0.000 0.793 335 P CB 0.432 32.102 31.700 -0.050 0.000 0.977 336 D N 2.130 122.527 120.400 -0.005 0.000 2.338 336 D HA 0.047 4.686 4.640 -0.003 0.000 0.255 336 D C -1.411 174.819 176.300 -0.116 0.000 1.237 336 D CA -2.060 51.920 54.000 -0.033 0.000 0.883 336 D CB 0.409 41.318 40.800 0.181 0.000 1.087 336 D HN 0.146 nan 8.370 nan 0.000 0.485 337 P HA -0.105 nan 4.420 nan 0.000 0.230 337 P C 0.442 177.512 177.300 -0.383 0.000 1.158 337 P CA 0.715 63.575 63.100 -0.400 0.000 0.769 337 P CB -0.044 31.301 31.700 -0.591 0.000 0.807 338 Y N -2.053 118.165 120.300 -0.136 0.000 2.466 338 Y HA 0.056 4.604 4.550 -0.003 0.000 0.272 338 Y C 2.627 178.550 175.900 0.038 0.000 1.169 338 Y CA 0.001 58.067 58.100 -0.056 0.000 1.285 338 Y CB -0.841 37.513 38.460 -0.177 0.000 1.078 338 Y HN 0.059 nan 8.280 nan 0.000 0.523 339 H N 0.805 119.936 119.070 0.103 0.000 2.267 339 H HA -0.172 4.382 4.556 -0.003 0.000 0.297 339 H C 1.944 177.309 175.328 0.062 0.000 1.080 339 H CA 2.499 58.599 56.048 0.087 0.000 1.278 339 H CB 0.234 30.025 29.762 0.047 0.000 1.365 339 H HN 0.316 nan 8.280 nan 0.000 0.489 340 E N -0.831 119.439 120.200 0.116 0.000 2.077 340 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 340 E C 2.010 178.621 176.600 0.019 0.000 0.989 340 E CA 0.935 57.366 56.400 0.053 0.000 0.800 340 E CB -0.238 29.512 29.700 0.083 0.000 0.746 340 E HN 0.467 nan 8.360 nan 0.000 0.452 341 F N 1.206 121.111 119.950 -0.074 0.000 2.161 341 F HA -0.166 4.359 4.527 -0.002 0.000 0.300 341 F C 1.800 177.543 175.800 -0.095 0.000 1.089 341 F CA 1.291 59.248 58.000 -0.072 0.000 1.282 341 F CB 0.055 39.024 39.000 -0.053 0.000 1.010 341 F HN -0.084 nan 8.300 nan 0.000 0.485 342 L N -0.785 120.355 121.223 -0.139 0.000 2.354 342 L HA 0.123 4.462 4.340 -0.003 0.000 0.212 342 L C 2.685 179.396 176.870 -0.266 0.000 1.091 342 L CA 0.641 55.321 54.840 -0.266 0.000 0.828 342 L CB -1.004 40.953 42.059 -0.171 0.000 0.973 342 L HN 0.151 nan 8.230 nan 0.000 0.461 343 A N 0.816 123.463 122.820 -0.288 0.000 1.948 343 A HA -0.169 4.149 4.320 -0.003 0.000 0.220 343 A C 2.276 179.750 177.584 -0.184 0.000 1.177 343 A CA 1.939 53.805 52.037 -0.285 0.000 0.636 343 A CB -1.088 17.703 19.000 -0.348 0.000 0.815 343 A HN 0.430 nan 8.150 nan 0.000 0.449 344 G N -1.430 107.261 108.800 -0.181 0.000 2.650 344 G HA2 0.032 3.991 3.960 -0.003 0.000 0.214 344 G HA3 0.032 3.991 3.960 -0.003 0.000 0.214 344 G C 1.402 176.210 174.900 -0.153 0.000 1.136 344 G CA 0.639 45.652 45.100 -0.145 0.000 0.789 344 G HN 0.483 nan 8.290 nan 0.000 0.536 345 M N 0.274 119.758 119.600 -0.194 0.000 2.476 345 M HA 0.197 4.676 4.480 -0.003 0.000 0.262 345 M C 1.562 177.794 176.300 -0.113 0.000 1.079 345 M CA 0.863 56.060 55.300 -0.172 0.000 1.104 345 M CB -0.147 32.326 32.600 -0.211 0.000 1.409 345 M HN 0.349 nan 8.290 nan 0.000 0.467 346 G N -0.590 108.150 108.800 -0.100 0.000 2.545 346 G HA2 0.035 3.993 3.960 -0.003 0.000 0.216 346 G HA3 0.035 3.993 3.960 -0.003 0.000 0.216 346 G C 0.381 175.247 174.900 -0.057 0.000 1.314 346 G CA -0.471 44.588 45.100 -0.069 0.000 0.906 346 G HN 0.735 nan 8.290 nan 0.000 0.563 347 G N -1.514 107.263 108.800 -0.037 0.000 2.199 347 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.254 347 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.254 347 G C 0.795 175.683 174.900 -0.019 0.000 0.982 347 G CA 1.200 46.288 45.100 -0.021 0.000 0.632 347 G HN 1.478 nan 8.290 nan 0.000 0.529 348 N N 0.686 119.369 118.700 -0.028 0.000 2.270 348 N HA 0.117 4.855 4.740 -0.003 0.000 0.198 348 N C -0.120 175.377 175.510 -0.021 0.000 1.117 348 N CA 0.807 53.844 53.050 -0.022 0.000 0.845 348 N CB 0.623 39.094 38.487 -0.026 0.000 0.980 348 N HN 0.403 nan 8.380 nan 0.000 0.486 349 T N 1.295 115.833 114.554 -0.026 0.000 2.812 349 T HA 0.254 4.602 4.350 -0.003 0.000 0.282 349 T C -0.310 174.363 174.700 -0.045 0.000 0.990 349 T CA -0.559 61.520 62.100 -0.034 0.000 0.960 349 T CB 2.196 71.044 68.868 -0.033 0.000 0.948 349 T HN -0.067 nan 8.240 nan 0.000 0.438 350 L N 5.324 126.506 121.223 -0.068 0.000 2.456 350 L HA 0.368 4.707 4.340 -0.003 0.000 0.277 350 L C -0.470 176.343 176.870 -0.096 0.000 1.124 350 L CA 0.072 54.849 54.840 -0.105 0.000 0.880 350 L CB -0.428 41.511 42.059 -0.199 0.000 1.192 350 L HN 0.557 nan 8.230 nan 0.000 0.463 351 L N 4.387 125.567 121.223 -0.073 0.000 2.436 351 L HA 0.195 4.534 4.340 -0.003 0.000 0.265 351 L C 1.123 177.953 176.870 -0.067 0.000 1.168 351 L CA -0.703 54.102 54.840 -0.058 0.000 0.815 351 L CB 0.481 42.517 42.059 -0.038 0.000 1.109 351 L HN 0.577 nan 8.230 nan 0.000 0.462 352 D N 1.551 121.919 120.400 -0.054 0.000 2.123 352 D HA -0.174 4.465 4.640 -0.003 0.000 0.196 352 D C 1.929 178.202 176.300 -0.045 0.000 0.992 352 D CA 1.700 55.669 54.000 -0.051 0.000 0.833 352 D CB 0.040 40.819 40.800 -0.036 0.000 0.954 352 D HN 0.698 nan 8.370 nan 0.000 0.455 353 A N 0.835 123.633 122.820 -0.036 0.000 1.933 353 A HA -0.206 4.112 4.320 -0.003 0.000 0.218 353 A C 2.084 179.643 177.584 -0.040 0.000 1.175 353 A CA 1.505 53.523 52.037 -0.031 0.000 0.628 353 A CB -0.453 18.535 19.000 -0.020 0.000 0.814 353 A HN 0.223 nan 8.150 nan 0.000 0.444 354 E N -0.776 119.395 120.200 -0.048 0.000 2.047 354 E HA -0.168 4.180 4.350 -0.003 0.000 0.191 354 E C 2.313 178.882 176.600 -0.052 0.000 0.987 354 E CA 1.030 57.396 56.400 -0.056 0.000 0.799 354 E CB -0.208 29.456 29.700 -0.060 0.000 0.752 354 E HN 0.581 nan 8.360 nan 0.000 0.449 355 R N 0.820 121.274 120.500 -0.077 0.000 2.091 355 R HA -0.176 4.162 4.340 -0.003 0.000 0.238 355 R C 2.229 178.524 176.300 -0.009 0.000 1.136 355 R CA 1.479 57.535 56.100 -0.073 0.000 0.959 355 R CB -0.238 29.973 30.300 -0.149 0.000 0.856 355 R HN 0.170 nan 8.270 nan 0.000 0.437 356 A N 0.644 123.448 122.820 -0.026 0.000 1.898 356 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 356 A C 2.361 179.930 177.584 -0.025 0.000 1.181 356 A CA 1.563 53.588 52.037 -0.019 0.000 0.620 356 A CB -0.700 18.286 19.000 -0.023 0.000 0.819 356 A HN 0.548 nan 8.150 nan 0.000 0.442 357 A N 0.009 122.804 122.820 -0.042 0.000 1.908 357 A HA -0.124 4.194 4.320 -0.003 0.000 0.218 357 A C 2.107 179.654 177.584 -0.061 0.000 1.181 357 A CA 1.666 53.662 52.037 -0.069 0.000 0.627 357 A CB -0.600 18.343 19.000 -0.095 0.000 0.818 357 A HN 0.515 nan 8.150 nan 0.000 0.445 358 I N -1.086 119.467 120.570 -0.028 0.000 2.353 358 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 358 I C 2.460 178.571 176.117 -0.010 0.000 1.119 358 I CA 1.481 62.772 61.300 -0.015 0.000 1.417 358 I CB -0.244 37.796 38.000 0.067 0.000 1.078 358 I HN 0.308 nan 8.210 nan 0.000 0.421 359 E N 1.484 121.693 120.200 0.016 0.000 2.153 359 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 359 E C 1.896 178.490 176.600 -0.011 0.000 0.988 359 E CA 1.322 57.729 56.400 0.011 0.000 0.811 359 E CB -0.091 29.623 29.700 0.024 0.000 0.746 359 E HN 0.413 nan 8.360 nan 0.000 0.466 360 E N -0.426 119.762 120.200 -0.021 0.000 2.209 360 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 360 E C 1.497 178.081 176.600 -0.028 0.000 0.993 360 E CA 0.989 57.374 56.400 -0.025 0.000 0.819 360 E CB -0.054 29.626 29.700 -0.034 0.000 0.745 360 E HN 0.376 nan 8.360 nan 0.000 0.477 361 I N 0.095 120.644 120.570 -0.036 0.000 3.030 361 I HA -0.096 4.073 4.170 -0.003 0.000 0.270 361 I C 2.270 178.362 176.117 -0.041 0.000 1.211 361 I CA 0.464 61.739 61.300 -0.041 0.000 1.479 361 I CB -0.959 37.011 38.000 -0.050 0.000 1.105 361 I HN -0.048 nan 8.210 nan 0.000 0.447 362 V N 2.808 122.700 119.914 -0.037 0.000 2.324 362 V HA -0.186 3.932 4.120 -0.003 0.000 0.250 362 V C -0.041 176.034 176.094 -0.032 0.000 1.060 362 V CA 2.243 64.522 62.300 -0.036 0.000 1.042 362 V CB -1.976 29.829 31.823 -0.030 0.000 0.650 362 V HN 0.278 nan 8.190 nan 0.000 0.450 363 P HA -0.111 nan 4.420 nan 0.000 0.219 363 P C 1.611 178.890 177.300 -0.035 0.000 1.146 363 P CA 1.010 64.095 63.100 -0.025 0.000 0.808 363 P CB -0.084 31.606 31.700 -0.018 0.000 0.779 364 L N -1.686 119.509 121.223 -0.047 0.000 2.275 364 L HA -0.095 4.243 4.340 -0.003 0.000 0.215 364 L C 2.239 179.056 176.870 -0.087 0.000 1.119 364 L CA 1.348 56.145 54.840 -0.073 0.000 0.790 364 L CB -1.260 40.749 42.059 -0.083 0.000 0.919 364 L HN -0.035 nan 8.230 nan 0.000 0.443 365 L N -0.998 120.187 121.223 -0.064 0.000 2.141 365 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 365 L C 2.646 179.486 176.870 -0.049 0.000 1.094 365 L CA 0.951 55.757 54.840 -0.056 0.000 0.763 365 L CB -0.799 41.238 42.059 -0.036 0.000 0.908 365 L HN 0.283 nan 8.230 nan 0.000 0.437 366 A N -0.268 122.528 122.820 -0.041 0.000 2.024 366 A HA -0.218 4.101 4.320 -0.003 0.000 0.220 366 A C 1.643 179.205 177.584 -0.036 0.000 1.164 366 A CA 1.890 53.909 52.037 -0.029 0.000 0.643 366 A CB -0.365 18.623 19.000 -0.020 0.000 0.806 366 A HN 0.379 nan 8.150 nan 0.000 0.451 367 D N -0.792 119.564 120.400 -0.073 0.000 2.339 367 D HA 0.226 4.865 4.640 -0.003 0.000 0.217 367 D C 0.689 176.889 176.300 -0.167 0.000 1.050 367 D CA 0.045 53.986 54.000 -0.098 0.000 0.856 367 D CB 0.109 40.838 40.800 -0.118 0.000 0.922 367 D HN 0.478 nan 8.370 nan 0.000 0.518 368 I N 0.000 120.490 120.570 -0.134 0.000 2.984 368 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 368 I CA 0.000 61.246 61.300 -0.089 0.000 1.566 368 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 368 I HN 0.000 nan 8.210 nan 0.000 0.494