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 3fa3_1_B DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE LK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.103 63.100 0.006 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 M N 1.050 120.653 119.600 0.005 0.000 2.245 3 M HA 0.298 4.776 4.480 -0.003 0.000 0.344 3 M C -0.074 176.230 176.300 0.007 0.000 1.170 3 M CA -0.022 55.281 55.300 0.005 0.000 1.135 3 M CB 0.821 33.423 32.600 0.003 0.000 1.574 3 M HN 0.077 nan 8.290 nan 0.000 0.452 4 V N 2.077 121.996 119.914 0.007 0.000 2.448 4 V HA 0.340 4.458 4.120 -0.003 0.000 0.295 4 V C 0.025 176.126 176.094 0.012 0.000 1.025 4 V CA -0.663 61.643 62.300 0.010 0.000 0.859 4 V CB 1.862 33.691 31.823 0.010 0.000 0.988 4 V HN 0.849 nan 8.190 nan 0.000 0.431 5 T N 3.321 117.885 114.554 0.017 0.000 2.829 5 T HA 0.526 4.874 4.350 -0.003 0.000 0.282 5 T C 1.073 175.787 174.700 0.024 0.000 0.990 5 T CA 0.231 62.343 62.100 0.020 0.000 1.028 5 T CB 1.527 70.411 68.868 0.027 0.000 0.951 5 T HN 0.878 nan 8.240 nan 0.000 0.460 6 A N 3.549 126.382 122.820 0.023 0.000 2.248 6 A HA 0.277 4.595 4.320 -0.003 0.000 0.210 6 A C 2.292 179.897 177.584 0.035 0.000 1.174 6 A CA 1.396 53.449 52.037 0.025 0.000 0.750 6 A CB -0.739 18.274 19.000 0.022 0.000 0.780 6 A HN 0.985 nan 8.150 nan 0.000 0.478 7 A N -0.954 121.892 122.820 0.043 0.000 1.929 7 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 7 A C 2.252 179.865 177.584 0.048 0.000 1.176 7 A CA 1.997 54.068 52.037 0.057 0.000 0.628 7 A CB -0.905 18.140 19.000 0.074 0.000 0.816 7 A HN 0.387 nan 8.150 nan 0.000 0.444 8 T N 0.571 115.149 114.554 0.040 0.000 2.674 8 T HA -0.170 4.178 4.350 -0.003 0.000 0.265 8 T C 2.396 177.114 174.700 0.030 0.000 1.039 8 T CA 2.165 64.286 62.100 0.034 0.000 1.150 8 T CB -0.494 68.391 68.868 0.029 0.000 0.864 8 T HN 0.795 nan 8.240 nan 0.000 0.427 9 S N 1.484 117.200 115.700 0.027 0.000 2.387 9 S HA -0.130 4.338 4.470 -0.003 0.000 0.230 9 S C 2.043 176.656 174.600 0.023 0.000 1.035 9 S CA 1.277 59.490 58.200 0.023 0.000 1.014 9 S CB -0.628 62.584 63.200 0.021 0.000 0.836 9 S HN 0.341 nan 8.310 nan 0.000 0.466 10 L N 1.355 122.593 121.223 0.025 0.000 2.127 10 L HA 0.310 4.648 4.340 -0.003 0.000 0.203 10 L C 2.701 179.584 176.870 0.021 0.000 1.080 10 L CA 1.552 56.405 54.840 0.021 0.000 0.768 10 L CB -0.729 41.345 42.059 0.026 0.000 0.924 10 L HN 0.283 nan 8.230 nan 0.000 0.444 11 R N -0.599 119.919 120.500 0.030 0.000 2.119 11 R HA -0.215 4.123 4.340 -0.003 0.000 0.246 11 R C 2.446 178.762 176.300 0.027 0.000 1.146 11 R CA 1.999 58.117 56.100 0.031 0.000 0.962 11 R CB -0.160 30.163 30.300 0.039 0.000 0.863 11 R HN 0.311 nan 8.270 nan 0.000 0.442 12 R N -0.932 119.584 120.500 0.026 0.000 2.093 12 R HA 0.065 4.403 4.340 -0.003 0.000 0.224 12 R C 2.240 178.553 176.300 0.022 0.000 1.101 12 R CA 0.932 57.047 56.100 0.024 0.000 0.979 12 R CB -0.120 30.194 30.300 0.023 0.000 0.877 12 R HN 0.268 nan 8.270 nan 0.000 0.441 13 A N 0.848 123.680 122.820 0.020 0.000 2.024 13 A HA -0.138 4.180 4.320 -0.003 0.000 0.220 13 A C 1.940 179.534 177.584 0.016 0.000 1.164 13 A CA 1.197 53.245 52.037 0.018 0.000 0.643 13 A CB -0.387 18.620 19.000 0.012 0.000 0.806 13 A HN 0.229 nan 8.150 nan 0.000 0.451 14 L N -1.251 119.979 121.223 0.012 0.000 2.509 14 L HA -0.027 4.311 4.340 -0.003 0.000 0.222 14 L C 2.107 178.988 176.870 0.019 0.000 1.123 14 L CA 0.600 55.445 54.840 0.007 0.000 0.856 14 L CB -0.214 41.840 42.059 -0.008 0.000 0.985 14 L HN 0.470 nan 8.230 nan 0.000 0.456 15 E N -0.589 119.627 120.200 0.026 0.000 2.230 15 E HA -0.069 4.279 4.350 -0.003 0.000 0.192 15 E C 0.701 177.320 176.600 0.030 0.000 0.987 15 E CA -0.105 56.314 56.400 0.032 0.000 0.841 15 E CB 0.110 29.829 29.700 0.031 0.000 0.783 15 E HN 0.203 nan 8.360 nan 0.000 0.481 16 N N 2.000 120.717 118.700 0.029 0.000 2.438 16 N HA -0.023 4.715 4.740 -0.003 0.000 0.267 16 N C -1.753 173.778 175.510 0.035 0.000 1.222 16 N CA -1.379 51.690 53.050 0.030 0.000 0.930 16 N CB 1.006 39.511 38.487 0.031 0.000 1.083 16 N HN -0.083 nan 8.380 nan 0.000 0.476 17 P HA 0.006 nan 4.420 nan 0.000 0.236 17 P C 0.187 177.513 177.300 0.043 0.000 1.177 17 P CA 0.722 63.842 63.100 0.035 0.000 0.773 17 P CB 0.588 32.304 31.700 0.026 0.000 0.878 18 D N -0.400 120.025 120.400 0.043 0.000 2.333 18 D HA 0.032 4.670 4.640 -0.003 0.000 0.208 18 D C 0.188 176.537 176.300 0.081 0.000 0.984 18 D CA 0.586 54.616 54.000 0.050 0.000 0.873 18 D CB 0.186 41.008 40.800 0.037 0.000 0.935 18 D HN 0.111 nan 8.370 nan 0.000 0.521 19 S N 0.990 116.740 115.700 0.082 0.000 2.448 19 S HA 0.189 4.657 4.470 -0.003 0.000 0.279 19 S C -0.263 174.434 174.600 0.163 0.000 1.195 19 S CA -0.536 57.723 58.200 0.098 0.000 1.051 19 S CB 0.471 63.705 63.200 0.055 0.000 0.948 19 S HN 0.056 nan 8.310 nan 0.000 0.493 20 F N 3.824 123.784 119.950 0.017 0.000 2.408 20 F HA 0.583 5.108 4.527 -0.003 0.000 0.344 20 F C -0.637 175.179 175.800 0.028 0.000 1.112 20 F CA -1.366 56.647 58.000 0.022 0.000 1.096 20 F CB 0.508 39.526 39.000 0.030 0.000 1.129 20 F HN 0.357 nan 8.300 nan 0.000 0.486 21 I N 6.450 126.582 120.570 -0.729 0.000 2.330 21 I HA 0.288 4.456 4.170 -0.003 0.000 0.289 21 I C -0.861 174.889 176.117 -0.612 0.000 1.001 21 I CA -0.425 60.589 61.300 -0.477 0.000 1.193 21 I CB 1.458 39.278 38.000 -0.300 0.000 1.345 21 I HN 0.251 nan 8.210 nan 0.000 0.461 22 V N 6.543 126.311 119.914 -0.244 0.000 2.333 22 V HA 0.702 4.820 4.120 -0.003 0.000 0.274 22 V C 0.178 176.324 176.094 0.086 0.000 1.028 22 V CA -0.479 61.797 62.300 -0.040 0.000 0.851 22 V CB 1.183 33.133 31.823 0.213 0.000 1.000 22 V HN 0.791 nan 8.190 nan 0.000 0.456 23 A N 8.482 131.303 122.820 0.002 0.000 2.323 23 A HA 0.808 5.126 4.320 -0.003 0.000 0.305 23 A C -2.691 174.923 177.584 0.049 0.000 1.275 23 A CA -1.633 50.418 52.037 0.024 0.000 0.804 23 A CB 1.122 20.118 19.000 -0.006 0.000 1.152 23 A HN 0.559 nan 8.150 nan 0.000 0.487 24 P HA 0.246 nan 4.420 nan 0.000 0.275 24 P C 0.405 177.742 177.300 0.062 0.000 1.227 24 P CA 0.236 63.300 63.100 -0.060 0.000 0.781 24 P CB 1.293 32.632 31.700 -0.602 0.000 0.906 25 G N 2.106 111.008 108.800 0.170 0.000 2.360 25 G HA2 0.448 4.406 3.960 -0.003 0.000 0.279 25 G HA3 0.448 4.406 3.960 -0.003 0.000 0.279 25 G C 0.103 175.112 174.900 0.183 0.000 1.189 25 G CA -0.364 44.908 45.100 0.286 0.000 0.941 25 G HN 0.497 nan 8.290 nan 0.000 0.445 26 V N 1.950 121.929 119.914 0.109 0.000 3.096 26 V HA 0.829 4.947 4.120 -0.003 0.000 0.319 26 V C 0.261 176.410 176.094 0.092 0.000 1.103 26 V CA -0.846 61.484 62.300 0.049 0.000 1.016 26 V CB 1.725 33.506 31.823 -0.069 0.000 1.090 26 V HN 0.945 nan 8.190 nan 0.000 0.449 27 Y N -0.083 120.218 120.300 0.003 0.000 2.710 27 Y HA 0.590 5.137 4.550 -0.003 0.000 0.278 27 Y C -0.244 175.648 175.900 -0.013 0.000 1.014 27 Y CA -0.177 57.922 58.100 -0.001 0.000 1.227 27 Y CB -0.090 38.400 38.460 0.049 0.000 1.408 27 Y HN 0.778 nan 8.280 nan 0.000 0.580 28 D N -0.388 119.716 120.400 -0.493 0.000 2.759 28 D HA 0.363 5.001 4.640 -0.003 0.000 0.321 28 D C 1.153 177.298 176.300 -0.257 0.000 1.267 28 D CA -0.261 53.570 54.000 -0.282 0.000 0.933 28 D CB 0.844 41.515 40.800 -0.216 0.000 1.431 28 D HN 0.046 nan 8.370 nan 0.000 0.504 29 G N -0.307 108.399 108.800 -0.157 0.000 2.394 29 G HA2 -0.101 3.857 3.960 -0.003 0.000 0.215 29 G HA3 -0.101 3.857 3.960 -0.003 0.000 0.215 29 G C 1.563 176.393 174.900 -0.116 0.000 1.165 29 G CA 0.527 45.559 45.100 -0.113 0.000 0.784 29 G HN 0.382 nan 8.290 nan 0.000 0.535 30 L N 1.486 122.637 121.223 -0.121 0.000 2.013 30 L HA -0.199 4.139 4.340 -0.003 0.000 0.212 30 L C 3.307 180.096 176.870 -0.136 0.000 1.073 30 L CA 1.936 56.716 54.840 -0.101 0.000 0.753 30 L CB -0.309 41.700 42.059 -0.084 0.000 0.890 30 L HN 0.462 nan 8.230 nan 0.000 0.432 31 S N -1.068 114.472 115.700 -0.267 0.000 2.461 31 S HA 0.016 4.484 4.470 -0.003 0.000 0.228 31 S C 1.983 176.480 174.600 -0.171 0.000 1.005 31 S CA 0.484 58.523 58.200 -0.268 0.000 0.942 31 S CB -0.096 62.749 63.200 -0.591 0.000 0.776 31 S HN 0.362 nan 8.310 nan 0.000 0.514 32 A N 3.280 126.001 122.820 -0.164 0.000 1.841 32 A HA 0.021 4.339 4.320 -0.003 0.000 0.214 32 A C 2.400 179.957 177.584 -0.045 0.000 1.195 32 A CA 0.945 52.927 52.037 -0.091 0.000 0.611 32 A CB -0.552 18.396 19.000 -0.087 0.000 0.835 32 A HN 0.377 nan 8.150 nan 0.000 0.443 33 R N -0.255 120.218 120.500 -0.045 0.000 2.103 33 R HA -0.125 4.213 4.340 -0.003 0.000 0.242 33 R C 2.119 178.421 176.300 0.002 0.000 1.142 33 R CA 1.549 57.639 56.100 -0.016 0.000 0.960 33 R CB -1.182 29.108 30.300 -0.017 0.000 0.858 33 R HN 0.443 nan 8.270 nan 0.000 0.439 34 V N 1.176 121.086 119.914 -0.006 0.000 2.261 34 V HA -0.228 3.890 4.120 -0.003 0.000 0.246 34 V C 2.631 178.759 176.094 0.057 0.000 1.047 34 V CA 1.872 64.183 62.300 0.019 0.000 1.015 34 V CB -1.002 30.826 31.823 0.007 0.000 0.642 34 V HN 0.339 nan 8.190 nan 0.000 0.446 35 A N -0.003 122.840 122.820 0.039 0.000 1.892 35 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 35 A C 2.170 179.878 177.584 0.206 0.000 1.188 35 A CA 1.998 54.086 52.037 0.086 0.000 0.631 35 A CB -0.661 18.314 19.000 -0.042 0.000 0.822 35 A HN 0.387 nan 8.150 nan 0.000 0.447 36 L N 0.251 121.545 121.223 0.117 0.000 2.012 36 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 36 L C 2.765 179.696 176.870 0.102 0.000 1.073 36 L CA 2.440 57.349 54.840 0.115 0.000 0.748 36 L CB -1.574 40.520 42.059 0.058 0.000 0.891 36 L HN 0.422 nan 8.230 nan 0.000 0.431 37 S N -0.134 115.610 115.700 0.074 0.000 2.442 37 S HA -0.095 4.373 4.470 -0.003 0.000 0.236 37 S C 2.009 176.638 174.600 0.048 0.000 1.007 37 S CA 0.841 59.070 58.200 0.047 0.000 0.965 37 S CB -0.324 62.896 63.200 0.033 0.000 0.773 37 S HN 0.488 nan 8.310 nan 0.000 0.504 38 A N 0.829 123.710 122.820 0.102 0.000 2.172 38 A HA 0.403 4.721 4.320 -0.003 0.000 0.216 38 A C 1.710 179.248 177.584 -0.077 0.000 1.154 38 A CA 0.946 53.032 52.037 0.080 0.000 0.701 38 A CB -0.828 18.329 19.000 0.263 0.000 0.789 38 A HN 1.050 nan 8.150 nan 0.000 0.465 39 G N -2.315 106.463 108.800 -0.037 0.000 2.141 39 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.195 39 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.195 39 G C -0.148 174.646 174.900 -0.176 0.000 1.012 39 G CA -0.196 44.834 45.100 -0.115 0.000 0.696 39 G HN 0.267 nan 8.290 nan 0.000 0.508 40 F N 0.855 120.813 119.950 0.014 0.000 2.429 40 F HA 0.382 4.907 4.527 -0.003 0.000 0.348 40 F C 1.349 177.159 175.800 0.016 0.000 1.109 40 F CA -0.243 57.770 58.000 0.021 0.000 1.232 40 F CB 0.821 39.841 39.000 0.033 0.000 1.157 40 F HN 0.016 nan 8.300 nan 0.000 0.564 41 D N 1.698 122.205 120.400 0.178 0.000 2.349 41 D HA 0.294 4.932 4.640 -0.003 0.000 0.214 41 D C -0.014 176.346 176.300 0.099 0.000 1.063 41 D CA 0.401 54.461 54.000 0.099 0.000 0.847 41 D CB 0.548 41.383 40.800 0.059 0.000 0.933 41 D HN 0.452 nan 8.370 nan 0.000 0.513 42 A N 0.624 123.529 122.820 0.142 0.000 2.589 42 A HA 0.633 4.951 4.320 -0.003 0.000 0.296 42 A C -1.452 176.190 177.584 0.097 0.000 1.062 42 A CA -0.598 51.494 52.037 0.092 0.000 0.686 42 A CB 1.264 20.297 19.000 0.055 0.000 1.282 42 A HN 0.046 nan 8.150 nan 0.000 0.404 43 L N 0.986 122.250 121.223 0.068 0.000 2.354 43 L HA 0.567 4.905 4.340 -0.003 0.000 0.269 43 L C -1.126 175.807 176.870 0.106 0.000 1.005 43 L CA -0.818 54.055 54.840 0.054 0.000 0.819 43 L CB 2.109 44.180 42.059 0.021 0.000 1.311 43 L HN 0.818 nan 8.230 nan 0.000 0.423 44 Y N 2.918 123.209 120.300 -0.014 0.000 2.334 44 Y HA 0.433 4.982 4.550 -0.003 0.000 0.336 44 Y C -0.177 175.746 175.900 0.038 0.000 0.960 44 Y CA -0.842 57.267 58.100 0.015 0.000 1.164 44 Y CB 1.627 40.090 38.460 0.005 0.000 1.155 44 Y HN 0.565 nan 8.280 nan 0.000 0.478 45 M N 7.128 126.411 119.600 -0.529 0.000 2.193 45 M HA 0.132 4.611 4.480 -0.003 0.000 0.342 45 M C -0.107 175.696 176.300 -0.828 0.000 1.413 45 M CA 0.013 55.025 55.300 -0.479 0.000 1.191 45 M CB 0.263 32.701 32.600 -0.270 0.000 1.633 45 M HN 0.842 nan 8.290 nan 0.000 0.458 46 T N 3.919 118.205 114.554 -0.447 0.000 2.799 46 T HA 0.270 4.618 4.350 -0.003 0.000 0.296 46 T C 1.348 176.055 174.700 0.011 0.000 0.947 46 T CA 0.286 62.286 62.100 -0.166 0.000 1.141 46 T CB 0.785 69.753 68.868 0.166 0.000 0.891 46 T HN 0.896 nan 8.240 nan 0.000 0.533 47 G N 4.308 113.153 108.800 0.074 0.000 2.586 47 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.218 47 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.218 47 G C 1.855 176.865 174.900 0.182 0.000 1.216 47 G CA 1.045 46.233 45.100 0.148 0.000 0.786 47 G HN 1.140 nan 8.290 nan 0.000 0.583 48 A N 0.544 123.503 122.820 0.232 0.000 1.954 48 A HA -0.056 4.262 4.320 -0.003 0.000 0.222 48 A C 2.679 180.403 177.584 0.233 0.000 1.199 48 A CA 2.717 54.922 52.037 0.280 0.000 0.657 48 A CB -1.140 18.149 19.000 0.481 0.000 0.823 48 A HN 0.818 nan 8.150 nan 0.000 0.463 49 G N -2.543 106.395 108.800 0.230 0.000 2.453 49 G HA2 0.057 4.016 3.960 -0.003 0.000 0.215 49 G HA3 0.057 4.016 3.960 -0.003 0.000 0.215 49 G C 1.494 176.458 174.900 0.108 0.000 1.147 49 G CA 1.360 46.532 45.100 0.121 0.000 0.802 49 G HN 0.443 nan 8.290 nan 0.000 0.535 50 T N 1.914 116.556 114.554 0.147 0.000 2.674 50 T HA -0.018 4.330 4.350 -0.003 0.000 0.265 50 T C 2.858 177.626 174.700 0.114 0.000 1.039 50 T CA 1.535 63.706 62.100 0.119 0.000 1.150 50 T CB -0.443 68.482 68.868 0.095 0.000 0.864 50 T HN 0.334 nan 8.240 nan 0.000 0.427 51 A N 1.652 124.567 122.820 0.159 0.000 1.903 51 A HA -0.052 4.266 4.320 -0.003 0.000 0.219 51 A C 2.634 180.307 177.584 0.148 0.000 1.191 51 A CA 2.287 54.448 52.037 0.208 0.000 0.638 51 A CB -1.234 17.867 19.000 0.169 0.000 0.823 51 A HN 0.543 nan 8.150 nan 0.000 0.451 52 A N -1.688 121.178 122.820 0.077 0.000 1.898 52 A HA -0.017 4.302 4.320 -0.003 0.000 0.216 52 A C 2.477 180.070 177.584 0.015 0.000 1.181 52 A CA 2.211 54.258 52.037 0.017 0.000 0.620 52 A CB -0.697 18.262 19.000 -0.069 0.000 0.819 52 A HN 0.550 nan 8.150 nan 0.000 0.442 53 S N -1.167 114.550 115.700 0.029 0.000 2.412 53 S HA -0.020 4.448 4.470 -0.003 0.000 0.223 53 S C 1.842 176.452 174.600 0.017 0.000 1.048 53 S CA 1.077 59.317 58.200 0.067 0.000 0.954 53 S CB -0.273 63.071 63.200 0.241 0.000 0.840 53 S HN 0.224 nan 8.310 nan 0.000 0.503 54 V N 1.598 121.482 119.914 -0.050 0.000 2.515 54 V HA -0.044 4.074 4.120 -0.003 0.000 0.250 54 V C 1.843 177.734 176.094 -0.339 0.000 1.058 54 V CA 1.565 63.727 62.300 -0.232 0.000 1.064 54 V CB -0.548 31.053 31.823 -0.370 0.000 0.675 54 V HN 0.583 nan 8.190 nan 0.000 0.461 55 H N -1.152 117.937 119.070 0.032 0.000 3.058 55 H HA 0.296 4.850 4.556 -0.003 0.000 0.258 55 H C 1.982 177.321 175.328 0.017 0.000 1.015 55 H CA 0.834 56.896 56.048 0.023 0.000 1.210 55 H CB 0.929 30.706 29.762 0.025 0.000 1.481 55 H HN 0.438 nan 8.280 nan 0.000 0.492 56 G N 1.508 110.372 108.800 0.107 0.000 2.148 56 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.254 56 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.254 56 G C 0.209 175.144 174.900 0.059 0.000 0.981 56 G CA 0.620 45.757 45.100 0.062 0.000 0.670 56 G HN 0.387 nan 8.290 nan 0.000 0.528 57 Q N -0.432 119.421 119.800 0.088 0.000 2.351 57 Q HA 0.846 5.184 4.340 -0.003 0.000 0.273 57 Q C 0.546 176.577 176.000 0.052 0.000 1.077 57 Q CA 0.300 56.140 55.803 0.063 0.000 0.843 57 Q CB 1.576 30.353 28.738 0.066 0.000 1.367 57 Q HN 0.954 nan 8.270 nan 0.000 0.449 58 A N 0.816 123.658 122.820 0.036 0.000 2.325 58 A HA 0.183 4.501 4.320 -0.003 0.000 0.260 58 A C -0.382 177.242 177.584 0.067 0.000 1.133 58 A CA 0.087 52.147 52.037 0.039 0.000 0.801 58 A CB -0.024 18.992 19.000 0.028 0.000 1.092 58 A HN 0.724 nan 8.150 nan 0.000 0.504 59 D N -0.110 120.341 120.400 0.085 0.000 2.500 59 D HA 0.424 5.062 4.640 -0.003 0.000 0.219 59 D C -0.124 176.232 176.300 0.093 0.000 1.137 59 D CA 0.193 54.263 54.000 0.116 0.000 0.946 59 D CB -0.426 40.476 40.800 0.170 0.000 1.022 59 D HN 0.349 nan 8.370 nan 0.000 0.518 60 L N 1.621 122.890 121.223 0.076 0.000 3.410 60 L HA 0.339 4.677 4.340 -0.003 0.000 0.309 60 L C 1.349 178.250 176.870 0.051 0.000 1.254 60 L CA -0.078 54.794 54.840 0.054 0.000 1.048 60 L CB 0.767 42.848 42.059 0.037 0.000 1.442 60 L HN 0.501 nan 8.230 nan 0.000 0.615 61 G N 0.405 109.249 108.800 0.072 0.000 2.141 61 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.231 61 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.231 61 G C 0.844 175.779 174.900 0.059 0.000 0.984 61 G CA 0.284 45.432 45.100 0.079 0.000 0.660 61 G HN 0.140 nan 8.290 nan 0.000 0.525 62 I N 0.846 121.430 120.570 0.025 0.000 2.142 62 I HA -0.071 4.097 4.170 -0.003 0.000 0.240 62 I C 2.165 178.241 176.117 -0.067 0.000 1.078 62 I CA 0.745 62.006 61.300 -0.065 0.000 1.343 62 I CB -1.906 36.007 38.000 -0.145 0.000 1.046 62 I HN 0.327 nan 8.210 nan 0.000 0.405 63 C N 3.477 122.812 119.300 0.058 0.000 2.523 63 C HA 0.184 4.642 4.460 -0.003 0.000 0.406 63 C C 1.542 176.582 174.990 0.083 0.000 1.449 63 C CA -0.205 58.900 59.018 0.145 0.000 1.588 63 C CB -1.029 26.835 27.740 0.208 0.000 2.514 63 C HN 0.571 nan 8.230 nan 0.000 0.606 64 T N 1.507 116.062 114.554 0.002 0.000 2.912 64 T HA 0.386 4.734 4.350 -0.003 0.000 0.280 64 T C 0.975 175.412 174.700 -0.438 0.000 0.989 64 T CA -0.802 61.209 62.100 -0.147 0.000 0.995 64 T CB 0.745 69.567 68.868 -0.077 0.000 1.077 64 T HN 0.510 nan 8.240 nan 0.000 0.531 65 L N 1.645 122.428 121.223 -0.735 0.000 1.990 65 L HA -0.129 4.209 4.340 -0.003 0.000 0.213 65 L C 2.100 178.788 176.870 -0.303 0.000 1.072 65 L CA 2.201 56.559 54.840 -0.803 0.000 0.755 65 L CB -1.473 40.288 42.059 -0.498 0.000 0.889 65 L HN 0.773 nan 8.230 nan 0.000 0.432 66 N N 0.317 118.910 118.700 -0.179 0.000 2.049 66 N HA -0.253 4.485 4.740 -0.003 0.000 0.198 66 N C 1.556 177.023 175.510 -0.071 0.000 1.030 66 N CA 1.947 54.945 53.050 -0.087 0.000 0.870 66 N CB -0.660 37.796 38.487 -0.051 0.000 1.045 66 N HN 0.487 nan 8.380 nan 0.000 0.434 67 D N -0.176 120.189 120.400 -0.058 0.000 2.116 67 D HA -0.139 4.499 4.640 -0.003 0.000 0.193 67 D C 1.891 178.168 176.300 -0.039 0.000 0.998 67 D CA 1.091 55.078 54.000 -0.022 0.000 0.836 67 D CB -0.163 40.685 40.800 0.079 0.000 0.951 67 D HN 0.262 nan 8.370 nan 0.000 0.449 68 M N -0.086 119.484 119.600 -0.051 0.000 2.236 68 M HA -0.035 4.443 4.480 -0.003 0.000 0.266 68 M C 2.138 178.411 176.300 -0.045 0.000 1.070 68 M CA 0.634 55.937 55.300 0.004 0.000 1.137 68 M CB -0.624 32.040 32.600 0.107 0.000 1.378 68 M HN -0.004 nan 8.290 nan 0.000 0.426 69 R N 0.935 121.423 120.500 -0.021 0.000 2.092 69 R HA -0.061 4.277 4.340 -0.003 0.000 0.231 69 R C 1.892 178.100 176.300 -0.155 0.000 1.119 69 R CA 1.711 57.756 56.100 -0.092 0.000 0.970 69 R CB -0.333 29.994 30.300 0.047 0.000 0.864 69 R HN 0.305 nan 8.270 nan 0.000 0.440 70 A N 1.111 123.871 122.820 -0.099 0.000 1.898 70 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 70 A C 2.001 179.521 177.584 -0.106 0.000 1.181 70 A CA 1.607 53.590 52.037 -0.091 0.000 0.620 70 A CB -0.654 18.305 19.000 -0.067 0.000 0.819 70 A HN 0.411 nan 8.150 nan 0.000 0.442 71 N N 0.296 118.932 118.700 -0.107 0.000 2.080 71 N HA -0.067 4.671 4.740 -0.003 0.000 0.189 71 N C 1.798 177.219 175.510 -0.147 0.000 1.036 71 N CA 1.800 54.787 53.050 -0.105 0.000 0.846 71 N CB -0.458 37.983 38.487 -0.076 0.000 1.015 71 N HN 0.348 nan 8.380 nan 0.000 0.423 72 A N 0.320 123.007 122.820 -0.221 0.000 2.024 72 A HA -0.190 4.128 4.320 -0.003 0.000 0.220 72 A C 2.106 179.534 177.584 -0.260 0.000 1.164 72 A CA 1.818 53.666 52.037 -0.316 0.000 0.643 72 A CB -0.588 18.035 19.000 -0.628 0.000 0.806 72 A HN 0.590 nan 8.150 nan 0.000 0.451 73 E N -0.594 119.478 120.200 -0.213 0.000 2.086 73 E HA -0.142 4.206 4.350 -0.003 0.000 0.190 73 E C 2.016 178.551 176.600 -0.109 0.000 0.975 73 E CA 1.204 57.511 56.400 -0.155 0.000 0.813 73 E CB -0.181 29.445 29.700 -0.124 0.000 0.768 73 E HN 0.692 nan 8.360 nan 0.000 0.457 74 M N 0.160 119.699 119.600 -0.100 0.000 2.175 74 M HA -0.023 4.455 4.480 -0.003 0.000 0.264 74 M C 1.769 178.022 176.300 -0.078 0.000 1.063 74 M CA 1.606 56.859 55.300 -0.078 0.000 1.119 74 M CB -0.410 32.148 32.600 -0.071 0.000 1.377 74 M HN 0.088 nan 8.290 nan 0.000 0.415 75 I N 0.530 121.044 120.570 -0.094 0.000 2.286 75 I HA -0.206 3.962 4.170 -0.003 0.000 0.248 75 I C 2.066 178.140 176.117 -0.072 0.000 1.115 75 I CA 1.272 62.520 61.300 -0.086 0.000 1.392 75 I CB -0.585 37.354 38.000 -0.101 0.000 1.065 75 I HN 0.404 nan 8.210 nan 0.000 0.418 76 S N 0.434 116.085 115.700 -0.082 0.000 2.423 76 S HA -0.066 4.402 4.470 -0.003 0.000 0.231 76 S C 1.456 176.031 174.600 -0.041 0.000 1.014 76 S CA 0.959 59.124 58.200 -0.058 0.000 0.965 76 S CB -0.222 62.937 63.200 -0.069 0.000 0.785 76 S HN 0.453 nan 8.310 nan 0.000 0.495 77 N N 0.517 119.189 118.700 -0.046 0.000 2.251 77 N HA 0.338 5.076 4.740 -0.003 0.000 0.217 77 N C 0.788 176.280 175.510 -0.030 0.000 1.124 77 N CA 0.075 53.104 53.050 -0.035 0.000 0.843 77 N CB 0.323 38.787 38.487 -0.038 0.000 1.024 77 N HN 0.388 nan 8.380 nan 0.000 0.501 78 I N -0.955 119.597 120.570 -0.030 0.000 2.429 78 I HA -0.024 4.144 4.170 -0.003 0.000 0.247 78 I C 0.927 177.034 176.117 -0.016 0.000 1.099 78 I CA 0.660 61.944 61.300 -0.026 0.000 1.422 78 I CB 0.183 38.166 38.000 -0.029 0.000 1.112 78 I HN -0.103 nan 8.210 nan 0.000 0.430 79 S N 0.989 116.683 115.700 -0.011 0.000 2.520 79 S HA 0.343 4.811 4.470 -0.003 0.000 0.324 79 S C -2.009 172.589 174.600 -0.004 0.000 1.069 79 S CA -1.500 56.699 58.200 -0.003 0.000 1.121 79 S CB 0.971 64.175 63.200 0.008 0.000 0.971 79 S HN -0.121 nan 8.310 nan 0.000 0.463 80 P HA 0.064 nan 4.420 nan 0.000 0.240 80 P C 1.093 178.395 177.300 0.003 0.000 1.190 80 P CA 0.249 63.346 63.100 -0.004 0.000 0.781 80 P CB 0.247 31.943 31.700 -0.006 0.000 0.931 81 S N -2.802 112.902 115.700 0.006 0.000 2.524 81 S HA 0.070 4.538 4.470 -0.003 0.000 0.216 81 S C 0.873 175.483 174.600 0.016 0.000 0.987 81 S CA 0.142 58.349 58.200 0.011 0.000 0.909 81 S CB -1.087 62.119 63.200 0.010 0.000 0.781 81 S HN -0.060 nan 8.310 nan 0.000 0.521 82 T N 5.686 120.251 114.554 0.018 0.000 2.749 82 T HA 0.418 4.766 4.350 -0.003 0.000 0.295 82 T C -2.751 171.964 174.700 0.026 0.000 0.936 82 T CA -1.279 60.837 62.100 0.027 0.000 1.060 82 T CB 1.211 70.100 68.868 0.035 0.000 0.904 82 T HN 0.253 nan 8.240 nan 0.000 0.500 83 P HA 0.211 nan 4.420 nan 0.000 0.268 83 P C -0.909 176.413 177.300 0.037 0.000 1.204 83 P CA -0.268 62.852 63.100 0.033 0.000 0.768 83 P CB 0.549 32.270 31.700 0.034 0.000 0.842 84 V N 5.244 125.179 119.914 0.034 0.000 2.444 84 V HA 0.331 4.450 4.120 -0.003 0.000 0.294 84 V C 0.436 176.566 176.094 0.061 0.000 1.022 84 V CA -0.551 61.767 62.300 0.030 0.000 0.850 84 V CB 1.476 33.289 31.823 -0.015 0.000 0.992 84 V HN 0.371 nan 8.190 nan 0.000 0.426 85 I N 4.597 125.229 120.570 0.103 0.000 2.297 85 I HA 0.639 4.807 4.170 -0.003 0.000 0.291 85 I C 0.499 176.701 176.117 0.141 0.000 1.033 85 I CA -0.073 61.337 61.300 0.184 0.000 1.253 85 I CB 1.337 39.502 38.000 0.274 0.000 1.396 85 I HN 0.679 nan 8.210 nan 0.000 0.476 86 A N 5.146 128.044 122.820 0.131 0.000 2.318 86 A HA 0.379 4.697 4.320 -0.003 0.000 0.324 86 A C -0.369 177.239 177.584 0.040 0.000 1.170 86 A CA -0.659 51.384 52.037 0.011 0.000 0.810 86 A CB 0.798 19.772 19.000 -0.044 0.000 1.198 86 A HN 0.642 nan 8.150 nan 0.000 0.484 87 D N 1.459 121.759 120.400 -0.166 0.000 2.515 87 D HA 0.264 4.902 4.640 -0.003 0.000 0.232 87 D C 0.766 177.111 176.300 0.073 0.000 1.157 87 D CA 1.364 55.195 54.000 -0.282 0.000 0.871 87 D CB 0.873 41.642 40.800 -0.052 0.000 1.200 87 D HN 0.610 nan 8.370 nan 0.000 0.466 88 A N 2.757 125.577 122.820 -0.000 0.000 2.704 88 A HA 0.168 4.486 4.320 -0.003 0.000 0.260 88 A C 0.835 178.347 177.584 -0.120 0.000 1.144 88 A CA 0.386 52.501 52.037 0.129 0.000 0.985 88 A CB 0.360 19.451 19.000 0.151 0.000 1.256 88 A HN 0.613 nan 8.150 nan 0.000 0.598 89 D N -0.163 120.207 120.400 -0.051 0.000 4.134 89 D HA -0.251 4.387 4.640 -0.003 0.000 0.141 89 D C 1.335 177.519 176.300 -0.194 0.000 0.779 89 D CA 3.288 57.219 54.000 -0.115 0.000 1.126 89 D CB -1.156 39.540 40.800 -0.174 0.000 0.523 89 D HN 0.792 nan 8.370 nan 0.000 0.513 90 T N -2.516 111.805 114.554 -0.387 0.000 3.040 90 T HA 0.489 4.837 4.350 -0.003 0.000 0.266 90 T C 1.235 175.755 174.700 -0.299 0.000 1.005 90 T CA 1.277 63.235 62.100 -0.236 0.000 0.906 90 T CB 1.012 69.796 68.868 -0.139 0.000 1.082 90 T HN 1.276 nan 8.240 nan 0.000 0.531 91 G N 1.187 109.604 108.800 -0.639 0.000 2.148 91 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.203 91 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.203 91 G C 0.277 175.061 174.900 -0.192 0.000 0.993 91 G CA -0.246 44.644 45.100 -0.349 0.000 0.661 91 G HN 0.652 nan 8.290 nan 0.000 0.518 92 Y N -1.674 118.624 120.300 -0.003 0.000 3.389 92 Y HA 0.004 4.553 4.550 -0.002 0.000 0.213 92 Y C 1.699 177.599 175.900 0.000 0.000 1.272 92 Y CA 1.817 59.916 58.100 -0.001 0.000 1.444 92 Y CB -1.476 36.978 38.460 -0.010 0.000 1.445 92 Y HN 2.043 nan 8.280 nan 0.000 0.583 93 G N -1.696 107.128 108.800 0.040 0.000 2.270 93 G HA2 0.407 4.365 3.960 -0.003 0.000 0.268 93 G HA3 0.407 4.365 3.960 -0.003 0.000 0.268 93 G C 0.184 175.093 174.900 0.016 0.000 1.312 93 G CA -0.306 44.817 45.100 0.038 0.000 1.050 93 G HN 0.854 nan 8.290 nan 0.000 0.474 94 G N -0.254 108.557 108.800 0.018 0.000 2.509 94 G HA2 0.584 4.543 3.960 -0.003 0.000 0.269 94 G HA3 0.584 4.543 3.960 -0.003 0.000 0.269 94 G C -0.785 174.119 174.900 0.008 0.000 1.416 94 G CA 0.219 45.325 45.100 0.010 0.000 1.052 94 G HN 0.537 nan 8.290 nan 0.000 0.542 95 P HA -0.164 nan 4.420 nan 0.000 0.216 95 P C 2.179 179.484 177.300 0.007 0.000 1.167 95 P CA 1.223 64.323 63.100 0.002 0.000 0.914 95 P CB 0.033 31.732 31.700 -0.002 0.000 0.793 96 I N -1.884 118.691 120.570 0.008 0.000 2.121 96 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 96 I C 2.245 178.370 176.117 0.013 0.000 1.047 96 I CA 2.076 63.382 61.300 0.010 0.000 1.308 96 I CB -1.322 36.684 38.000 0.011 0.000 1.015 96 I HN 0.053 nan 8.210 nan 0.000 0.410 97 M N -0.127 119.486 119.600 0.023 0.000 2.132 97 M HA -0.097 4.381 4.480 -0.003 0.000 0.263 97 M C 2.526 178.844 176.300 0.031 0.000 1.065 97 M CA 1.182 56.506 55.300 0.039 0.000 1.122 97 M CB -0.949 31.691 32.600 0.067 0.000 1.365 97 M HN 0.089 nan 8.290 nan 0.000 0.411 98 V N 0.671 120.595 119.914 0.018 0.000 2.343 98 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 98 V C 2.722 178.813 176.094 -0.005 0.000 1.051 98 V CA 1.822 64.127 62.300 0.009 0.000 1.036 98 V CB -1.390 30.442 31.823 0.015 0.000 0.654 98 V HN 0.475 nan 8.190 nan 0.000 0.451 99 A N 0.616 123.437 122.820 0.001 0.000 1.883 99 A HA -0.252 4.066 4.320 -0.003 0.000 0.217 99 A C 2.361 179.929 177.584 -0.027 0.000 1.186 99 A CA 2.035 54.069 52.037 -0.005 0.000 0.624 99 A CB -0.514 18.487 19.000 0.002 0.000 0.822 99 A HN 0.555 nan 8.150 nan 0.000 0.444 100 R N -0.911 119.576 120.500 -0.021 0.000 2.120 100 R HA -0.080 4.258 4.340 -0.003 0.000 0.234 100 R C 2.143 178.403 176.300 -0.066 0.000 1.123 100 R CA 1.696 57.779 56.100 -0.028 0.000 0.975 100 R CB -1.078 29.216 30.300 -0.010 0.000 0.866 100 R HN 0.531 nan 8.270 nan 0.000 0.446 101 T N 0.954 115.442 114.554 -0.110 0.000 2.701 101 T HA -0.105 4.243 4.350 -0.003 0.000 0.263 101 T C 1.941 176.350 174.700 -0.484 0.000 1.040 101 T CA 1.968 63.900 62.100 -0.280 0.000 1.147 101 T CB -0.372 68.329 68.868 -0.280 0.000 0.865 101 T HN 0.322 nan 8.240 nan 0.000 0.426 102 T N 2.252 116.556 114.554 -0.416 0.000 2.665 102 T HA -0.163 4.185 4.350 -0.003 0.000 0.268 102 T C 1.928 176.511 174.700 -0.196 0.000 1.035 102 T CA 1.595 63.454 62.100 -0.402 0.000 1.151 102 T CB -0.393 68.432 68.868 -0.073 0.000 0.862 102 T HN 0.520 nan 8.240 nan 0.000 0.438 103 E N 0.936 121.076 120.200 -0.100 0.000 2.031 103 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 103 E C 2.629 179.219 176.600 -0.016 0.000 0.994 103 E CA 1.123 57.500 56.400 -0.039 0.000 0.800 103 E CB -0.145 29.542 29.700 -0.021 0.000 0.752 103 E HN 0.556 nan 8.360 nan 0.000 0.447 104 Q N -0.474 119.324 119.800 -0.003 0.000 2.084 104 Q HA -0.180 4.158 4.340 -0.003 0.000 0.202 104 Q C 1.958 178.017 176.000 0.098 0.000 0.978 104 Q CA 1.213 57.044 55.803 0.046 0.000 0.844 104 Q CB -0.163 28.611 28.738 0.062 0.000 0.898 104 Q HN 0.345 nan 8.270 nan 0.000 0.426 105 Y N 0.872 121.069 120.300 -0.171 0.000 2.207 105 Y HA -0.211 4.337 4.550 -0.003 0.000 0.287 105 Y C 2.636 178.465 175.900 -0.118 0.000 1.156 105 Y CA 1.148 59.138 58.100 -0.183 0.000 1.182 105 Y CB -0.531 37.710 38.460 -0.364 0.000 0.979 105 Y HN 0.066 nan 8.280 nan 0.000 0.521 106 S N -0.028 115.699 115.700 0.045 0.000 2.345 106 S HA -0.170 4.298 4.470 -0.003 0.000 0.220 106 S C 1.990 176.602 174.600 0.021 0.000 1.031 106 S CA 1.233 59.456 58.200 0.039 0.000 0.996 106 S CB -0.329 62.892 63.200 0.035 0.000 0.882 106 S HN 0.446 nan 8.310 nan 0.000 0.445 107 R N 1.382 121.889 120.500 0.012 0.000 2.120 107 R HA 0.050 4.388 4.340 -0.003 0.000 0.234 107 R C 2.383 178.676 176.300 -0.011 0.000 1.123 107 R CA 1.302 57.403 56.100 0.001 0.000 0.975 107 R CB -0.525 29.774 30.300 -0.001 0.000 0.866 107 R HN 0.261 nan 8.270 nan 0.000 0.446 108 S N -0.655 115.031 115.700 -0.024 0.000 2.447 108 S HA -0.002 4.466 4.470 -0.003 0.000 0.233 108 S C 1.373 175.943 174.600 -0.051 0.000 1.006 108 S CA 1.135 59.302 58.200 -0.054 0.000 0.957 108 S CB 0.281 63.415 63.200 -0.110 0.000 0.773 108 S HN 0.718 nan 8.310 nan 0.000 0.507 109 G N 0.341 109.124 108.800 -0.028 0.000 2.163 109 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.213 109 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.213 109 G C 0.066 174.960 174.900 -0.011 0.000 0.991 109 G CA -0.133 44.959 45.100 -0.015 0.000 0.653 109 G HN 0.365 nan 8.290 nan 0.000 0.518 110 V N 1.354 121.254 119.914 -0.023 0.000 2.493 110 V HA 0.373 4.491 4.120 -0.003 0.000 0.292 110 V C 1.888 178.031 176.094 0.082 0.000 1.016 110 V CA 1.106 63.405 62.300 -0.001 0.000 1.097 110 V CB 0.715 32.516 31.823 -0.036 0.000 0.947 110 V HN 0.848 nan 8.190 nan 0.000 0.479 111 A N 4.685 127.553 122.820 0.080 0.000 1.873 111 A HA 0.432 4.750 4.320 -0.003 0.000 0.215 111 A C 1.156 178.834 177.584 0.156 0.000 1.186 111 A CA 1.410 53.505 52.037 0.097 0.000 0.616 111 A CB -0.049 18.991 19.000 0.067 0.000 0.823 111 A HN 1.214 nan 8.150 nan 0.000 0.442 112 A N -1.537 121.402 122.820 0.198 0.000 2.515 112 A HA 0.718 5.037 4.320 -0.003 0.000 0.296 112 A C -0.745 177.077 177.584 0.398 0.000 1.094 112 A CA -0.459 51.724 52.037 0.242 0.000 0.718 112 A CB 0.829 19.910 19.000 0.136 0.000 1.307 112 A HN 1.166 nan 8.150 nan 0.000 0.408 113 F N -0.704 119.342 119.950 0.159 0.000 2.626 113 F HA 0.818 5.343 4.527 -0.002 0.000 0.311 113 F C -0.699 175.191 175.800 0.149 0.000 1.088 113 F CA -0.947 57.148 58.000 0.158 0.000 0.949 113 F CB 1.260 40.392 39.000 0.220 0.000 1.322 113 F HN 0.844 nan 8.300 nan 0.000 0.461 114 H N 1.117 120.280 119.070 0.155 0.000 2.524 114 H HA 0.772 5.327 4.556 -0.003 0.000 0.353 114 H C -1.500 173.841 175.328 0.022 0.000 1.136 114 H CA -1.444 54.618 56.048 0.024 0.000 1.193 114 H CB 1.797 31.667 29.762 0.179 0.000 1.558 114 H HN 0.784 nan 8.280 nan 0.000 0.515 115 I N 3.320 123.967 120.570 0.128 0.000 2.436 115 I HA 0.203 4.371 4.170 -0.003 0.000 0.289 115 I C 0.098 176.314 176.117 0.165 0.000 1.010 115 I CA -0.719 60.646 61.300 0.108 0.000 1.098 115 I CB 1.764 39.793 38.000 0.048 0.000 1.266 115 I HN 0.870 nan 8.210 nan 0.000 0.434 116 E N 5.221 125.476 120.200 0.091 0.000 2.254 116 E HA 0.271 4.620 4.350 -0.003 0.000 0.258 116 E C -0.738 175.843 176.600 -0.032 0.000 1.033 116 E CA -0.536 55.851 56.400 -0.022 0.000 0.893 116 E CB 1.511 31.128 29.700 -0.139 0.000 1.204 116 E HN 0.559 nan 8.360 nan 0.000 0.425 117 D N 0.013 120.214 120.400 -0.330 0.000 2.427 117 D HA 0.030 4.668 4.640 -0.003 0.000 0.224 117 D C -0.017 176.172 176.300 -0.184 0.000 1.157 117 D CA -0.197 53.569 54.000 -0.390 0.000 0.828 117 D CB 0.036 40.297 40.800 -0.897 0.000 0.974 117 D HN 0.292 nan 8.370 nan 0.000 0.498 118 Q N 0.228 119.954 119.800 -0.123 0.000 2.368 118 Q HA 0.259 4.597 4.340 -0.003 0.000 0.237 118 Q C 0.098 176.075 176.000 -0.038 0.000 0.987 118 Q CA -0.689 55.070 55.803 -0.073 0.000 0.896 118 Q CB 1.970 30.670 28.738 -0.064 0.000 1.241 118 Q HN 0.015 nan 8.270 nan 0.000 0.485 119 V N 1.734 121.635 119.914 -0.022 0.000 3.061 119 V HA -0.201 3.917 4.120 -0.003 0.000 0.306 119 V C 1.487 177.575 176.094 -0.010 0.000 1.118 119 V CA 0.990 63.285 62.300 -0.009 0.000 1.231 119 V CB 1.123 32.945 31.823 -0.001 0.000 0.956 119 V HN 0.900 nan 8.190 nan 0.000 0.499 120 Q N 1.996 121.795 119.800 -0.003 0.000 2.291 120 Q HA -0.104 4.234 4.340 -0.003 0.000 0.205 120 Q C 0.987 176.997 176.000 0.017 0.000 0.970 120 Q CA 1.486 57.287 55.803 -0.003 0.000 0.876 120 Q CB -0.080 28.665 28.738 0.011 0.000 0.935 120 Q HN 0.935 nan 8.270 nan 0.000 0.455 121 T N 0.599 115.164 114.554 0.018 0.000 4.098 121 T HA 0.276 4.624 4.350 -0.003 0.000 0.291 121 T C -0.433 174.279 174.700 0.020 0.000 1.440 121 T CA -0.707 61.407 62.100 0.024 0.000 1.164 121 T CB -0.142 68.737 68.868 0.020 0.000 1.313 121 T HN 0.198 nan 8.240 nan 0.000 0.951 122 K N 1.484 121.897 120.400 0.022 0.000 2.120 122 K HA 0.497 4.815 4.320 -0.003 0.000 0.245 122 K C 0.284 176.903 176.600 0.032 0.000 1.024 122 K CA -0.877 55.420 56.287 0.017 0.000 0.906 122 K CB 0.657 33.161 32.500 0.007 0.000 1.051 122 K HN 0.645 nan 8.250 nan 0.000 0.491 123 R N -0.413 120.104 120.500 0.029 0.000 2.771 123 R HA 0.464 4.803 4.340 -0.003 0.000 0.274 123 R C -0.926 175.407 176.300 0.056 0.000 0.987 123 R CA -1.004 55.124 56.100 0.047 0.000 0.908 123 R CB 1.040 31.363 30.300 0.039 0.000 1.213 123 R HN 0.782 nan 8.270 nan 0.000 0.468 124 C N 2.175 121.532 119.300 0.095 0.000 2.155 124 C HA 0.003 4.461 4.460 -0.003 0.000 0.392 124 C C 1.922 176.955 174.990 0.070 0.000 1.524 124 C CA 1.278 60.371 59.018 0.124 0.000 1.479 124 C CB -0.714 27.144 27.740 0.196 0.000 2.559 124 C HN 0.985 nan 8.230 nan 0.000 0.581 125 G N 4.031 112.836 108.800 0.009 0.000 2.956 125 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.207 125 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.207 125 G C 1.048 175.839 174.900 -0.182 0.000 1.162 125 G CA 0.245 45.278 45.100 -0.111 0.000 0.796 125 G HN 0.981 nan 8.290 nan 0.000 0.527 126 H N -0.518 118.588 119.070 0.059 0.000 2.784 126 H HA 0.285 4.839 4.556 -0.003 0.000 0.273 126 H C 0.412 175.779 175.328 0.066 0.000 1.112 126 H CA -0.219 55.870 56.048 0.068 0.000 1.162 126 H CB 0.734 30.554 29.762 0.098 0.000 1.586 126 H HN 0.220 nan 8.280 nan 0.000 0.548 127 L N 0.744 122.051 121.223 0.139 0.000 2.343 127 L HA 0.512 4.850 4.340 -0.003 0.000 0.275 127 L C 0.907 177.813 176.870 0.059 0.000 1.056 127 L CA -0.954 53.943 54.840 0.095 0.000 0.804 127 L CB 1.143 43.248 42.059 0.078 0.000 1.203 127 L HN -0.001 nan 8.230 nan 0.000 0.440 128 A N 1.261 124.112 122.820 0.050 0.000 2.429 128 A HA 0.458 4.776 4.320 -0.003 0.000 0.242 128 A C 1.200 178.798 177.584 0.022 0.000 1.088 128 A CA 0.648 52.704 52.037 0.032 0.000 0.784 128 A CB -0.163 18.854 19.000 0.029 0.000 1.038 128 A HN 1.179 nan 8.150 nan 0.000 0.501 129 G N -0.542 108.266 108.800 0.012 0.000 2.175 129 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.244 129 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.244 129 G C 0.241 175.143 174.900 0.003 0.000 0.982 129 G CA 0.474 45.578 45.100 0.007 0.000 0.641 129 G HN 0.876 nan 8.290 nan 0.000 0.527 130 K N 0.424 120.825 120.400 0.002 0.000 2.484 130 K HA 0.321 4.639 4.320 -0.003 0.000 0.280 130 K C 0.206 176.806 176.600 -0.001 0.000 1.013 130 K CA 0.247 56.532 56.287 -0.003 0.000 1.029 130 K CB 0.558 33.051 32.500 -0.012 0.000 0.902 130 K HN 0.125 nan 8.250 nan 0.000 0.481 131 I N 5.136 125.706 120.570 -0.000 0.000 2.389 131 I HA 0.262 4.430 4.170 -0.003 0.000 0.288 131 I C 0.052 176.172 176.117 0.006 0.000 0.999 131 I CA -0.490 60.814 61.300 0.006 0.000 1.129 131 I CB 1.154 39.157 38.000 0.005 0.000 1.288 131 I HN 0.510 nan 8.210 nan 0.000 0.444 132 L N 5.794 127.034 121.223 0.028 0.000 2.397 132 L HA 0.630 4.968 4.340 -0.003 0.000 0.266 132 L C 0.144 177.015 176.870 0.001 0.000 1.040 132 L CA -0.906 53.935 54.840 0.001 0.000 0.800 132 L CB 1.816 43.881 42.059 0.009 0.000 1.324 132 L HN 0.222 nan 8.230 nan 0.000 0.469 133 V N -0.562 119.333 119.914 -0.033 0.000 3.267 133 V HA 0.255 4.373 4.120 -0.003 0.000 0.317 133 V C -1.001 175.075 176.094 -0.030 0.000 1.131 133 V CA -0.407 61.886 62.300 -0.012 0.000 1.031 133 V CB 2.350 34.175 31.823 0.003 0.000 1.159 133 V HN 0.976 nan 8.190 nan 0.000 0.454 134 D N -0.559 119.837 120.400 -0.006 0.000 2.340 134 D HA 0.284 4.922 4.640 -0.003 0.000 0.251 134 D C 0.844 177.148 176.300 0.008 0.000 1.080 134 D CA 0.137 54.126 54.000 -0.020 0.000 0.971 134 D CB 1.431 42.232 40.800 0.001 0.000 1.137 134 D HN 0.470 nan 8.370 nan 0.000 0.475 135 T N 0.295 114.843 114.554 -0.010 0.000 2.607 135 T HA -0.209 4.139 4.350 -0.003 0.000 0.267 135 T C 0.977 175.724 174.700 0.078 0.000 1.049 135 T CA 1.738 63.867 62.100 0.050 0.000 1.162 135 T CB -0.550 68.322 68.868 0.007 0.000 0.863 135 T HN 0.489 nan 8.240 nan 0.000 0.424 136 D N 0.937 121.355 120.400 0.031 0.000 2.137 136 D HA -0.120 4.518 4.640 -0.003 0.000 0.189 136 D C 2.392 178.708 176.300 0.026 0.000 0.998 136 D CA 1.676 55.685 54.000 0.016 0.000 0.839 136 D CB -1.022 39.781 40.800 0.005 0.000 0.962 136 D HN 0.308 nan 8.370 nan 0.000 0.446 137 T N -0.235 114.342 114.554 0.040 0.000 2.685 137 T HA -0.247 4.101 4.350 -0.003 0.000 0.268 137 T C 1.785 176.529 174.700 0.073 0.000 1.034 137 T CA 1.463 63.590 62.100 0.044 0.000 1.149 137 T CB -0.509 68.385 68.868 0.044 0.000 0.860 137 T HN 0.247 nan 8.240 nan 0.000 0.449 138 Y N 1.278 121.555 120.300 -0.040 0.000 2.263 138 Y HA -0.009 4.539 4.550 -0.003 0.000 0.292 138 Y C 2.178 178.058 175.900 -0.035 0.000 1.130 138 Y CA 0.306 58.380 58.100 -0.042 0.000 1.179 138 Y CB -0.491 37.936 38.460 -0.055 0.000 0.998 138 Y HN -0.004 nan 8.280 nan 0.000 0.532 139 V N -0.380 119.436 119.914 -0.164 0.000 2.515 139 V HA -0.263 3.855 4.120 -0.003 0.000 0.250 139 V C 2.255 178.237 176.094 -0.187 0.000 1.058 139 V CA 2.263 64.409 62.300 -0.258 0.000 1.064 139 V CB -1.008 30.741 31.823 -0.124 0.000 0.675 139 V HN 0.451 nan 8.190 nan 0.000 0.461 140 T N 0.006 114.498 114.554 -0.103 0.000 2.699 140 T HA -0.240 4.108 4.350 -0.003 0.000 0.268 140 T C 2.046 176.699 174.700 -0.079 0.000 1.036 140 T CA 1.754 63.813 62.100 -0.068 0.000 1.147 140 T CB -0.225 68.625 68.868 -0.030 0.000 0.862 140 T HN 0.489 nan 8.240 nan 0.000 0.446 141 R N 0.357 120.796 120.500 -0.101 0.000 2.062 141 R HA -0.007 4.331 4.340 -0.003 0.000 0.231 141 R C 2.432 178.659 176.300 -0.122 0.000 1.136 141 R CA 1.146 57.194 56.100 -0.087 0.000 0.948 141 R CB -0.471 29.794 30.300 -0.058 0.000 0.845 141 R HN 0.316 nan 8.270 nan 0.000 0.430 142 I N 0.891 121.310 120.570 -0.253 0.000 2.163 142 I HA -0.252 3.916 4.170 -0.003 0.000 0.243 142 I C 2.414 178.459 176.117 -0.120 0.000 1.085 142 I CA 1.465 62.628 61.300 -0.228 0.000 1.347 142 I CB -0.984 36.799 38.000 -0.361 0.000 1.044 142 I HN 0.184 nan 8.210 nan 0.000 0.408 143 R N 0.512 120.942 120.500 -0.117 0.000 2.148 143 R HA -0.060 4.278 4.340 -0.003 0.000 0.227 143 R C 2.302 178.583 176.300 -0.033 0.000 1.103 143 R CA 1.218 57.277 56.100 -0.068 0.000 0.983 143 R CB -0.012 30.248 30.300 -0.067 0.000 0.874 143 R HN 0.376 nan 8.270 nan 0.000 0.451 144 A N 0.262 123.064 122.820 -0.030 0.000 1.897 144 A HA 0.004 4.322 4.320 -0.003 0.000 0.215 144 A C 2.232 179.832 177.584 0.026 0.000 1.181 144 A CA 1.286 53.321 52.037 -0.004 0.000 0.620 144 A CB -0.493 18.503 19.000 -0.006 0.000 0.821 144 A HN 0.431 nan 8.150 nan 0.000 0.443 145 A N 0.162 123.012 122.820 0.050 0.000 1.898 145 A HA 0.017 4.335 4.320 -0.003 0.000 0.216 145 A C 2.344 179.998 177.584 0.116 0.000 1.181 145 A CA 2.146 54.267 52.037 0.140 0.000 0.620 145 A CB -1.305 17.841 19.000 0.244 0.000 0.819 145 A HN 1.118 nan 8.150 nan 0.000 0.442 146 V N -1.950 117.998 119.914 0.056 0.000 2.287 146 V HA -0.349 3.769 4.120 -0.003 0.000 0.248 146 V C 2.169 178.286 176.094 0.038 0.000 1.053 146 V CA 2.443 64.770 62.300 0.045 0.000 1.027 146 V CB -1.428 30.406 31.823 0.018 0.000 0.646 146 V HN 0.596 nan 8.190 nan 0.000 0.447 147 Q N 0.762 120.576 119.800 0.023 0.000 2.124 147 Q HA -0.007 4.331 4.340 -0.003 0.000 0.202 147 Q C 2.502 178.518 176.000 0.027 0.000 0.977 147 Q CA 1.878 57.692 55.803 0.018 0.000 0.850 147 Q CB -0.547 28.195 28.738 0.007 0.000 0.901 147 Q HN 0.787 nan 8.270 nan 0.000 0.429 148 A N 1.089 123.930 122.820 0.034 0.000 1.933 148 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 148 A C 2.011 179.619 177.584 0.041 0.000 1.175 148 A CA 1.476 53.532 52.037 0.032 0.000 0.628 148 A CB -0.460 18.559 19.000 0.031 0.000 0.814 148 A HN 0.224 nan 8.150 nan 0.000 0.444 149 R N -0.529 120.009 120.500 0.063 0.000 2.092 149 R HA -0.122 4.216 4.340 -0.003 0.000 0.231 149 R C 2.181 178.513 176.300 0.053 0.000 1.119 149 R CA 1.673 57.818 56.100 0.075 0.000 0.970 149 R CB -0.202 30.164 30.300 0.110 0.000 0.864 149 R HN 0.705 nan 8.270 nan 0.000 0.440 150 Q N -0.655 119.171 119.800 0.043 0.000 2.212 150 Q HA -0.042 4.297 4.340 -0.003 0.000 0.199 150 Q C 2.050 178.065 176.000 0.025 0.000 0.950 150 Q CA 0.591 56.414 55.803 0.033 0.000 0.863 150 Q CB 0.011 28.766 28.738 0.028 0.000 0.944 150 Q HN 0.224 nan 8.270 nan 0.000 0.465 151 R N 1.214 121.727 120.500 0.023 0.000 2.127 151 R HA -0.129 4.209 4.340 -0.003 0.000 0.238 151 R C 1.857 178.167 176.300 0.017 0.000 1.134 151 R CA 1.409 57.520 56.100 0.017 0.000 0.975 151 R CB -0.038 30.271 30.300 0.015 0.000 0.865 151 R HN 0.416 nan 8.270 nan 0.000 0.447 152 I N -4.688 115.895 120.570 0.021 0.000 4.082 152 I HA 0.409 4.577 4.170 -0.003 0.000 0.337 152 I C 0.636 176.767 176.117 0.023 0.000 1.352 152 I CA 0.265 61.577 61.300 0.020 0.000 1.097 152 I CB 0.995 39.006 38.000 0.018 0.000 1.048 152 I HN 0.112 nan 8.210 nan 0.000 0.393 153 G N 2.293 111.110 108.800 0.027 0.000 2.246 153 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.273 153 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.273 153 G C 0.150 175.071 174.900 0.036 0.000 1.055 153 G CA 0.587 45.705 45.100 0.030 0.000 0.851 153 G HN 0.659 nan 8.290 nan 0.000 0.500 154 S N -1.193 114.535 115.700 0.046 0.000 2.585 154 S HA 0.470 4.938 4.470 -0.003 0.000 0.277 154 S C 1.094 175.734 174.600 0.066 0.000 1.241 154 S CA 0.121 58.355 58.200 0.056 0.000 1.041 154 S CB 1.010 64.251 63.200 0.068 0.000 0.987 154 S HN 0.175 nan 8.310 nan 0.000 0.512 155 D N 2.414 122.852 120.400 0.064 0.000 2.378 155 D HA 0.093 4.731 4.640 -0.003 0.000 0.227 155 D C 0.597 176.954 176.300 0.094 0.000 1.012 155 D CA 0.254 54.295 54.000 0.068 0.000 0.905 155 D CB -0.359 40.475 40.800 0.055 0.000 0.895 155 D HN 0.622 nan 8.370 nan 0.000 0.532 156 I N 1.145 121.790 120.570 0.125 0.000 2.821 156 I HA -0.134 4.035 4.170 -0.003 0.000 0.294 156 I C -0.360 175.872 176.117 0.191 0.000 1.210 156 I CA -0.034 61.382 61.300 0.192 0.000 1.430 156 I CB 0.542 38.708 38.000 0.276 0.000 1.356 156 I HN -0.310 nan 8.210 nan 0.000 0.563 157 V N 8.513 128.520 119.914 0.154 0.000 2.427 157 V HA 0.077 4.195 4.120 -0.003 0.000 0.268 157 V C 0.215 176.278 176.094 -0.051 0.000 1.046 157 V CA -0.537 61.801 62.300 0.063 0.000 0.970 157 V CB 0.781 32.627 31.823 0.039 0.000 1.001 157 V HN 0.465 nan 8.190 nan 0.000 0.476 158 V N 7.312 127.149 119.914 -0.128 0.000 2.339 158 V HA 0.299 4.417 4.120 -0.003 0.000 0.261 158 V C 0.300 176.262 176.094 -0.221 0.000 1.058 158 V CA -0.166 61.906 62.300 -0.379 0.000 0.897 158 V CB 0.392 32.083 31.823 -0.220 0.000 1.052 158 V HN 0.649 nan 8.190 nan 0.000 0.480 159 I N 4.392 124.817 120.570 -0.241 0.000 2.396 159 I HA 0.398 4.566 4.170 -0.003 0.000 0.289 159 I C 0.868 177.001 176.117 0.026 0.000 1.056 159 I CA 0.165 61.434 61.300 -0.053 0.000 1.365 159 I CB 1.032 39.084 38.000 0.087 0.000 1.407 159 I HN 0.621 nan 8.210 nan 0.000 0.509 160 A N 7.927 130.812 122.820 0.109 0.000 2.276 160 A HA 0.566 4.884 4.320 -0.003 0.000 0.300 160 A C -0.054 177.670 177.584 0.233 0.000 1.235 160 A CA -0.476 51.693 52.037 0.219 0.000 0.867 160 A CB 0.466 19.671 19.000 0.341 0.000 1.137 160 A HN 0.826 nan 8.150 nan 0.000 0.527 161 R N 1.765 122.364 120.500 0.164 0.000 2.599 161 R HA 0.607 4.945 4.340 -0.003 0.000 0.295 161 R C -0.993 175.206 176.300 -0.169 0.000 0.963 161 R CA -0.168 55.865 56.100 -0.112 0.000 0.883 161 R CB 1.767 31.689 30.300 -0.630 0.000 1.171 161 R HN 0.641 nan 8.270 nan 0.000 0.450 162 T N 1.351 115.782 114.554 -0.205 0.000 2.856 162 T HA 0.266 4.615 4.350 -0.003 0.000 0.283 162 T C -0.489 174.059 174.700 -0.253 0.000 1.008 162 T CA -0.564 61.354 62.100 -0.303 0.000 0.997 162 T CB 1.338 70.053 68.868 -0.256 0.000 0.992 162 T HN 0.698 nan 8.240 nan 0.000 0.454 163 D N 1.332 121.583 120.400 -0.249 0.000 2.424 163 D HA 0.128 4.766 4.640 -0.003 0.000 0.220 163 D C 1.449 177.685 176.300 -0.106 0.000 1.150 163 D CA -0.027 53.868 54.000 -0.175 0.000 0.831 163 D CB 0.421 41.124 40.800 -0.163 0.000 0.981 163 D HN 0.483 nan 8.370 nan 0.000 0.500 164 S N -0.325 115.307 115.700 -0.114 0.000 2.593 164 S HA -0.010 4.458 4.470 -0.003 0.000 0.217 164 S C 1.686 176.302 174.600 0.027 0.000 0.966 164 S CA -0.249 57.924 58.200 -0.045 0.000 0.914 164 S CB 0.028 63.129 63.200 -0.164 0.000 0.776 164 S HN 0.223 nan 8.310 nan 0.000 0.523 165 L N 2.417 123.642 121.223 0.003 0.000 2.005 165 L HA -0.030 4.309 4.340 -0.003 0.000 0.207 165 L C 2.706 179.608 176.870 0.053 0.000 1.072 165 L CA 2.374 57.241 54.840 0.045 0.000 0.744 165 L CB -1.217 40.876 42.059 0.056 0.000 0.895 165 L HN 0.498 nan 8.230 nan 0.000 0.433 166 Q N -0.868 118.948 119.800 0.027 0.000 2.152 166 Q HA -0.226 4.112 4.340 -0.003 0.000 0.206 166 Q C 1.551 177.562 176.000 0.020 0.000 0.985 166 Q CA 2.897 58.714 55.803 0.023 0.000 0.863 166 Q CB -0.372 28.370 28.738 0.007 0.000 0.904 166 Q HN 0.715 nan 8.270 nan 0.000 0.422 167 T N -2.646 111.928 114.554 0.033 0.000 2.983 167 T HA 0.035 4.383 4.350 -0.003 0.000 0.250 167 T C 0.766 175.414 174.700 -0.087 0.000 1.037 167 T CA 1.079 63.172 62.100 -0.012 0.000 1.142 167 T CB -0.171 68.718 68.868 0.036 0.000 0.876 167 T HN 0.448 nan 8.240 nan 0.000 0.455 168 H N 0.717 119.776 119.070 -0.019 0.000 3.058 168 H HA 0.547 5.101 4.556 -0.003 0.000 0.266 168 H C 1.038 176.365 175.328 -0.001 0.000 1.135 168 H CA 0.242 56.281 56.048 -0.015 0.000 1.174 168 H CB 0.829 30.571 29.762 -0.032 0.000 1.581 168 H HN 0.706 nan 8.280 nan 0.000 0.553 169 G N -0.165 108.706 108.800 0.118 0.000 2.661 169 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.685 169 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.685 169 G C 0.090 175.064 174.900 0.123 0.000 1.298 169 G CA -0.135 45.031 45.100 0.110 0.000 0.855 169 G HN 0.211 nan 8.290 nan 0.000 0.560 170 Y N 0.572 120.892 120.300 0.033 0.000 2.145 170 Y HA -0.060 4.488 4.550 -0.003 0.000 0.286 170 Y C 2.811 178.728 175.900 0.029 0.000 1.145 170 Y CA 2.828 60.946 58.100 0.030 0.000 1.148 170 Y CB 0.102 38.579 38.460 0.029 0.000 0.981 170 Y HN 0.592 nan 8.280 nan 0.000 0.507 171 E N -0.143 120.061 120.200 0.006 0.000 2.072 171 E HA -0.196 4.152 4.350 -0.003 0.000 0.190 171 E C 2.061 178.594 176.600 -0.113 0.000 0.982 171 E CA 1.239 57.593 56.400 -0.077 0.000 0.803 171 E CB -0.289 29.440 29.700 0.049 0.000 0.755 171 E HN 0.475 nan 8.360 nan 0.000 0.453 172 E N 1.223 121.393 120.200 -0.050 0.000 2.160 172 E HA -0.124 4.224 4.350 -0.003 0.000 0.195 172 E C 2.054 178.579 176.600 -0.126 0.000 0.991 172 E CA 1.159 57.519 56.400 -0.068 0.000 0.810 172 E CB -0.233 29.459 29.700 -0.013 0.000 0.742 172 E HN -0.055 nan 8.360 nan 0.000 0.466 173 S N -1.161 114.451 115.700 -0.147 0.000 2.382 173 S HA -0.100 4.368 4.470 -0.003 0.000 0.228 173 S C 1.755 176.246 174.600 -0.182 0.000 1.027 173 S CA 1.177 59.279 58.200 -0.163 0.000 0.991 173 S CB -0.081 63.029 63.200 -0.150 0.000 0.823 173 S HN 0.216 nan 8.310 nan 0.000 0.469 174 V N 1.159 120.907 119.914 -0.278 0.000 2.878 174 V HA 0.066 4.184 4.120 -0.003 0.000 0.250 174 V C 2.401 178.422 176.094 -0.123 0.000 1.075 174 V CA 1.108 63.270 62.300 -0.230 0.000 1.096 174 V CB -0.850 30.742 31.823 -0.386 0.000 0.724 174 V HN 0.480 nan 8.190 nan 0.000 0.467 175 A N 0.530 123.280 122.820 -0.117 0.000 1.898 175 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 175 A C 2.399 179.954 177.584 -0.048 0.000 1.181 175 A CA 1.677 53.668 52.037 -0.076 0.000 0.620 175 A CB -0.394 18.564 19.000 -0.070 0.000 0.819 175 A HN 0.475 nan 8.150 nan 0.000 0.442 176 R N -0.590 119.881 120.500 -0.048 0.000 2.061 176 R HA -0.001 4.337 4.340 -0.003 0.000 0.230 176 R C 2.090 178.460 176.300 0.117 0.000 1.140 176 R CA 1.428 57.540 56.100 0.021 0.000 0.940 176 R CB -0.632 29.615 30.300 -0.088 0.000 0.839 176 R HN 0.473 nan 8.270 nan 0.000 0.429 177 L N 0.316 121.594 121.223 0.092 0.000 2.137 177 L HA -0.265 4.073 4.340 -0.003 0.000 0.213 177 L C 2.729 179.640 176.870 0.068 0.000 1.085 177 L CA 1.453 56.406 54.840 0.189 0.000 0.760 177 L CB -0.330 41.851 42.059 0.203 0.000 0.893 177 L HN 0.236 nan 8.230 nan 0.000 0.434 178 R N -0.298 120.180 120.500 -0.036 0.000 2.052 178 R HA -0.053 4.285 4.340 -0.003 0.000 0.224 178 R C 2.432 178.628 176.300 -0.172 0.000 1.149 178 R CA 1.105 57.111 56.100 -0.158 0.000 0.962 178 R CB -0.348 29.884 30.300 -0.114 0.000 0.856 178 R HN 0.264 nan 8.270 nan 0.000 0.433 179 A N 0.559 123.326 122.820 -0.088 0.000 2.023 179 A HA -0.288 4.030 4.320 -0.003 0.000 0.223 179 A C 2.163 179.680 177.584 -0.111 0.000 1.180 179 A CA 2.257 54.248 52.037 -0.077 0.000 0.659 179 A CB -0.763 18.227 19.000 -0.017 0.000 0.817 179 A HN 0.577 nan 8.150 nan 0.000 0.466 180 A N -1.509 121.253 122.820 -0.098 0.000 1.997 180 A HA 0.115 4.434 4.320 -0.003 0.000 0.212 180 A C 2.113 179.587 177.584 -0.182 0.000 1.178 180 A CA 0.944 52.913 52.037 -0.113 0.000 0.698 180 A CB -0.348 18.655 19.000 0.006 0.000 0.842 180 A HN 0.494 nan 8.150 nan 0.000 0.458 181 R N 0.017 120.232 120.500 -0.475 0.000 2.159 181 R HA -0.207 4.131 4.340 -0.003 0.000 0.237 181 R C 1.380 177.421 176.300 -0.432 0.000 1.131 181 R CA 1.944 57.523 56.100 -0.868 0.000 0.982 181 R CB -0.291 28.994 30.300 -1.693 0.000 0.868 181 R HN 0.569 nan 8.270 nan 0.000 0.453 182 D N -0.616 119.600 120.400 -0.307 0.000 2.162 182 D HA -0.009 4.629 4.640 -0.003 0.000 0.203 182 D C 1.309 177.526 176.300 -0.140 0.000 0.967 182 D CA 1.083 54.961 54.000 -0.204 0.000 0.840 182 D CB 0.132 40.834 40.800 -0.165 0.000 0.972 182 D HN 0.339 nan 8.370 nan 0.000 0.482 183 A N -0.889 121.853 122.820 -0.130 0.000 2.259 183 A HA 0.454 4.772 4.320 -0.003 0.000 0.208 183 A C 1.605 179.148 177.584 -0.068 0.000 1.201 183 A CA 0.895 52.873 52.037 -0.097 0.000 0.824 183 A CB -0.374 18.558 19.000 -0.115 0.000 0.838 183 A HN 0.368 nan 8.150 nan 0.000 0.485 184 G N -2.310 106.452 108.800 -0.064 0.000 2.168 184 G HA2 0.167 4.125 3.960 -0.003 0.000 0.197 184 G HA3 0.167 4.125 3.960 -0.003 0.000 0.197 184 G C 0.387 175.323 174.900 0.059 0.000 0.997 184 G CA 0.048 45.142 45.100 -0.009 0.000 0.658 184 G HN 1.482 nan 8.290 nan 0.000 0.513 185 A N 0.174 123.053 122.820 0.098 0.000 2.425 185 A HA 0.544 4.863 4.320 -0.003 0.000 0.242 185 A C 1.181 179.031 177.584 0.444 0.000 1.077 185 A CA 0.882 53.057 52.037 0.229 0.000 0.781 185 A CB 0.332 19.512 19.000 0.301 0.000 1.020 185 A HN 0.238 nan 8.150 nan 0.000 0.494 186 D N 0.056 120.617 120.400 0.268 0.000 2.277 186 D HA 0.116 4.754 4.640 -0.003 0.000 0.209 186 D C -0.023 176.198 176.300 -0.131 0.000 0.970 186 D CA 1.077 55.202 54.000 0.209 0.000 0.874 186 D CB 0.263 41.106 40.800 0.073 0.000 0.982 186 D HN 0.234 nan 8.370 nan 0.000 0.504 187 V N 0.593 120.310 119.914 -0.328 0.000 2.709 187 V HA 0.577 4.695 4.120 -0.003 0.000 0.308 187 V C 0.324 175.916 176.094 -0.837 0.000 1.062 187 V CA -1.066 60.812 62.300 -0.702 0.000 0.901 187 V CB 2.048 33.667 31.823 -0.341 0.000 1.003 187 V HN 0.058 nan 8.190 nan 0.000 0.425 188 G N 1.865 109.964 108.800 -1.169 0.000 2.389 188 G HA2 0.640 4.598 3.960 -0.003 0.000 0.317 188 G HA3 0.640 4.598 3.960 -0.003 0.000 0.317 188 G C -1.205 173.624 174.900 -0.119 0.000 1.137 188 G CA -0.326 44.417 45.100 -0.594 0.000 0.870 188 G HN 0.661 nan 8.290 nan 0.000 0.496 189 F N 3.219 123.109 119.950 -0.100 0.000 2.959 189 F HA 0.352 4.877 4.527 -0.003 0.000 0.379 189 F C -0.263 175.497 175.800 -0.066 0.000 1.215 189 F CA -1.017 56.917 58.000 -0.110 0.000 1.190 189 F CB 0.856 39.755 39.000 -0.167 0.000 1.574 189 F HN 0.240 nan 8.300 nan 0.000 0.575 190 L N 5.052 126.452 121.223 0.296 0.000 2.385 190 L HA 0.203 4.541 4.340 -0.003 0.000 0.281 190 L C -0.098 176.918 176.870 0.243 0.000 1.106 190 L CA -0.056 54.905 54.840 0.202 0.000 0.856 190 L CB 0.643 42.802 42.059 0.168 0.000 1.186 190 L HN 0.606 nan 8.230 nan 0.000 0.453 191 E N 4.262 124.544 120.200 0.137 0.000 2.249 191 E HA 0.465 4.813 4.350 -0.003 0.000 0.280 191 E C 0.467 177.046 176.600 -0.036 0.000 1.016 191 E CA 0.240 56.694 56.400 0.090 0.000 0.830 191 E CB 1.368 30.950 29.700 -0.198 0.000 1.081 191 E HN 0.715 nan 8.360 nan 0.000 0.395 192 G N 4.869 113.614 108.800 -0.090 0.000 2.248 192 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.263 192 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.263 192 G C 0.108 175.021 174.900 0.022 0.000 1.082 192 G CA 0.020 45.032 45.100 -0.147 0.000 0.863 192 G HN 0.558 nan 8.290 nan 0.000 0.495 193 I N 1.307 121.912 120.570 0.059 0.000 2.741 193 I HA -0.033 4.135 4.170 -0.003 0.000 0.288 193 I C 2.116 178.281 176.117 0.079 0.000 1.192 193 I CA 1.309 62.659 61.300 0.083 0.000 1.426 193 I CB 0.488 38.534 38.000 0.077 0.000 1.367 193 I HN 0.443 nan 8.210 nan 0.000 0.563 194 T N 1.186 115.782 114.554 0.071 0.000 3.023 194 T HA 0.016 4.364 4.350 -0.003 0.000 0.266 194 T C 0.695 175.419 174.700 0.042 0.000 1.093 194 T CA 0.498 62.632 62.100 0.058 0.000 1.129 194 T CB 0.041 68.938 68.868 0.048 0.000 0.899 194 T HN 0.724 nan 8.240 nan 0.000 0.491 195 S N -0.820 114.899 115.700 0.032 0.000 2.643 195 S HA 0.527 4.995 4.470 -0.003 0.000 0.270 195 S C 0.243 174.857 174.600 0.024 0.000 1.166 195 S CA -1.109 57.103 58.200 0.020 0.000 0.815 195 S CB 2.032 65.232 63.200 0.001 0.000 1.139 195 S HN 0.113 nan 8.310 nan 0.000 0.472 196 R N 0.487 120.999 120.500 0.020 0.000 2.210 196 R HA 0.081 4.419 4.340 -0.003 0.000 0.203 196 R C 1.722 178.038 176.300 0.026 0.000 1.010 196 R CA 1.150 57.270 56.100 0.032 0.000 1.008 196 R CB -0.116 30.201 30.300 0.028 0.000 0.923 196 R HN 0.812 nan 8.270 nan 0.000 0.469 197 E N 0.564 120.765 120.200 0.000 0.000 2.208 197 E HA -0.233 4.115 4.350 -0.003 0.000 0.193 197 E C 1.761 178.336 176.600 -0.041 0.000 0.988 197 E CA 0.838 57.227 56.400 -0.019 0.000 0.828 197 E CB -0.308 29.373 29.700 -0.032 0.000 0.763 197 E HN 0.416 nan 8.360 nan 0.000 0.478 198 M N 1.013 120.583 119.600 -0.050 0.000 2.334 198 M HA 0.096 4.574 4.480 -0.003 0.000 0.266 198 M C 2.265 178.593 176.300 0.047 0.000 1.082 198 M CA 1.290 56.538 55.300 -0.087 0.000 1.141 198 M CB -0.038 32.486 32.600 -0.125 0.000 1.380 198 M HN 0.118 nan 8.290 nan 0.000 0.440 199 A N 0.945 123.825 122.820 0.100 0.000 1.940 199 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 199 A C 2.164 179.839 177.584 0.153 0.000 1.176 199 A CA 1.982 54.152 52.037 0.222 0.000 0.631 199 A CB -0.745 18.405 19.000 0.250 0.000 0.814 199 A HN 0.622 nan 8.150 nan 0.000 0.446 200 R N -1.138 119.400 120.500 0.064 0.000 2.075 200 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 200 R C 2.525 178.818 176.300 -0.011 0.000 1.126 200 R CA 1.442 57.541 56.100 -0.001 0.000 0.963 200 R CB -0.209 30.089 30.300 -0.004 0.000 0.858 200 R HN 0.568 nan 8.270 nan 0.000 0.435 201 Q N 0.017 119.820 119.800 0.004 0.000 1.967 201 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 201 Q C 2.154 178.218 176.000 0.107 0.000 0.985 201 Q CA 1.677 57.493 55.803 0.021 0.000 0.839 201 Q CB -0.667 28.032 28.738 -0.064 0.000 0.906 201 Q HN 0.247 nan 8.270 nan 0.000 0.423 202 V N 1.547 121.584 119.914 0.206 0.000 2.428 202 V HA -0.303 3.815 4.120 -0.003 0.000 0.255 202 V C 2.221 178.367 176.094 0.085 0.000 1.080 202 V CA 1.655 64.102 62.300 0.245 0.000 1.083 202 V CB -0.439 31.568 31.823 0.308 0.000 0.665 202 V HN 0.303 nan 8.190 nan 0.000 0.461 203 I N -0.824 119.716 120.570 -0.050 0.000 2.179 203 I HA -0.280 3.888 4.170 -0.003 0.000 0.242 203 I C 2.531 178.613 176.117 -0.059 0.000 1.088 203 I CA 1.923 63.123 61.300 -0.166 0.000 1.357 203 I CB -0.527 37.246 38.000 -0.379 0.000 1.051 203 I HN 0.339 nan 8.210 nan 0.000 0.409 204 Q N 1.238 121.021 119.800 -0.029 0.000 2.045 204 Q HA -0.259 4.079 4.340 -0.003 0.000 0.206 204 Q C 1.715 177.735 176.000 0.034 0.000 0.991 204 Q CA 2.128 57.932 55.803 0.002 0.000 0.851 204 Q CB -0.222 28.522 28.738 0.010 0.000 0.911 204 Q HN 0.412 nan 8.270 nan 0.000 0.418 205 D N -0.737 119.704 120.400 0.069 0.000 2.178 205 D HA -0.097 4.541 4.640 -0.003 0.000 0.201 205 D C 0.458 176.797 176.300 0.065 0.000 0.980 205 D CA 0.975 55.022 54.000 0.078 0.000 0.842 205 D CB 0.113 40.985 40.800 0.119 0.000 0.948 205 D HN 0.292 nan 8.370 nan 0.000 0.472 206 L N 0.344 121.619 121.223 0.087 0.000 3.094 206 L HA 0.402 4.740 4.340 -0.003 0.000 0.254 206 L C 0.273 177.223 176.870 0.134 0.000 1.298 206 L CA -0.642 54.278 54.840 0.134 0.000 1.050 206 L CB 0.337 42.542 42.059 0.244 0.000 1.420 206 L HN -0.151 nan 8.230 nan 0.000 0.548 207 A N -0.197 122.665 122.820 0.070 0.000 2.520 207 A HA 0.451 4.770 4.320 -0.003 0.000 0.235 207 A C 1.384 179.018 177.584 0.083 0.000 1.065 207 A CA 1.060 53.131 52.037 0.056 0.000 0.764 207 A CB 0.139 19.153 19.000 0.023 0.000 1.002 207 A HN 0.700 nan 8.150 nan 0.000 0.502 208 G N -0.146 108.709 108.800 0.092 0.000 2.349 208 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.213 208 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.213 208 G C -0.089 174.940 174.900 0.216 0.000 1.044 208 G CA 0.323 45.492 45.100 0.115 0.000 0.633 208 G HN 1.419 nan 8.290 nan 0.000 0.506 209 W N 3.775 125.067 121.300 -0.012 0.000 2.587 209 W HA 0.721 5.379 4.660 -0.003 0.000 0.324 209 W C -2.473 174.046 176.519 0.001 0.000 1.040 209 W CA -2.758 54.585 57.345 -0.003 0.000 1.222 209 W CB 1.583 31.043 29.460 -0.001 0.000 1.381 209 W HN 0.064 nan 8.180 nan 0.000 0.483 210 P HA 0.300 nan 4.420 nan 0.000 0.280 210 P C -0.892 176.182 177.300 -0.376 0.000 1.244 210 P CA 0.088 63.055 63.100 -0.221 0.000 0.784 210 P CB 0.880 32.469 31.700 -0.185 0.000 0.913 211 L N 2.523 123.644 121.223 -0.169 0.000 2.323 211 L HA 0.611 4.949 4.340 -0.003 0.000 0.265 211 L C -0.175 176.732 176.870 0.061 0.000 1.012 211 L CA -1.168 53.620 54.840 -0.087 0.000 0.820 211 L CB 1.989 44.083 42.059 0.058 0.000 1.334 211 L HN 0.251 nan 8.230 nan 0.000 0.427 212 L N 2.557 123.719 121.223 -0.101 0.000 2.333 212 L HA 0.542 4.880 4.340 -0.003 0.000 0.280 212 L C -1.164 175.340 176.870 -0.609 0.000 1.004 212 L CA -0.715 53.908 54.840 -0.363 0.000 0.820 212 L CB 1.866 43.581 42.059 -0.573 0.000 1.247 212 L HN 0.465 nan 8.230 nan 0.000 0.416 213 L N 4.972 125.699 121.223 -0.827 0.000 2.264 213 L HA 0.445 4.783 4.340 -0.003 0.000 0.289 213 L C -0.470 175.905 176.870 -0.825 0.000 1.044 213 L CA 0.054 54.312 54.840 -0.971 0.000 0.807 213 L CB 1.044 42.326 42.059 -1.295 0.000 1.192 213 L HN 0.670 nan 8.230 nan 0.000 0.425 214 N N 4.990 123.252 118.700 -0.730 0.000 2.482 214 N HA 0.170 4.908 4.740 -0.003 0.000 0.242 214 N C -0.593 174.711 175.510 -0.343 0.000 1.100 214 N CA -0.208 52.513 53.050 -0.548 0.000 0.946 214 N CB 0.442 38.759 38.487 -0.284 0.000 1.227 214 N HN 0.665 nan 8.380 nan 0.000 0.508 215 M N 5.182 124.519 119.600 -0.438 0.000 2.923 215 M HA 0.282 4.760 4.480 -0.003 0.000 0.311 215 M C -1.524 174.702 176.300 -0.125 0.000 1.376 215 M CA -0.472 54.667 55.300 -0.268 0.000 1.468 215 M CB -0.075 32.337 32.600 -0.313 0.000 1.151 215 M HN 0.075 nan 8.290 nan 0.000 0.517 216 V N 4.212 124.075 119.914 -0.085 0.000 2.407 216 V HA 0.334 4.452 4.120 -0.003 0.000 0.278 216 V C 0.255 176.249 176.094 -0.166 0.000 1.037 216 V CA -0.674 61.562 62.300 -0.107 0.000 0.900 216 V CB 1.365 33.129 31.823 -0.099 0.000 0.983 216 V HN 0.648 nan 8.190 nan 0.000 0.459 217 E N 3.304 123.424 120.200 -0.134 0.000 2.349 217 E HA 0.345 4.693 4.350 -0.003 0.000 0.265 217 E C -0.004 176.410 176.600 -0.309 0.000 1.064 217 E CA -0.421 55.769 56.400 -0.349 0.000 0.886 217 E CB 0.302 29.667 29.700 -0.558 0.000 1.036 217 E HN 0.795 nan 8.360 nan 0.000 0.413 218 H N -0.266 118.780 119.070 -0.038 0.000 2.862 218 H HA -0.173 4.381 4.556 -0.003 0.000 0.290 218 H C 0.262 175.544 175.328 -0.075 0.000 1.211 218 H CA 0.763 56.790 56.048 -0.035 0.000 1.140 218 H CB -1.768 27.989 29.762 -0.009 0.000 1.341 218 H HN 0.696 nan 8.280 nan 0.000 0.392 219 G N -0.795 107.933 108.800 -0.120 0.000 3.407 219 G HA2 0.558 4.516 3.960 -0.003 0.000 0.187 219 G HA3 0.558 4.516 3.960 -0.003 0.000 0.187 219 G C 1.074 175.984 174.900 0.016 0.000 1.262 219 G CA 0.114 45.120 45.100 -0.158 0.000 0.808 219 G HN 0.324 nan 8.290 nan 0.000 0.687 220 A N -0.909 122.032 122.820 0.202 0.000 2.021 220 A HA 0.365 4.683 4.320 -0.003 0.000 0.216 220 A C 1.159 178.839 177.584 0.160 0.000 1.163 220 A CA 1.270 53.446 52.037 0.231 0.000 0.676 220 A CB -0.319 18.848 19.000 0.278 0.000 0.818 220 A HN 0.393 nan 8.150 nan 0.000 0.453 221 T N 2.756 117.408 114.554 0.163 0.000 2.795 221 T HA 0.507 4.855 4.350 -0.003 0.000 0.282 221 T C -2.726 171.992 174.700 0.029 0.000 0.980 221 T CA -1.169 60.989 62.100 0.097 0.000 1.012 221 T CB 1.634 70.569 68.868 0.111 0.000 0.936 221 T HN 0.145 nan 8.240 nan 0.000 0.457 222 P HA 0.232 nan 4.420 nan 0.000 0.276 222 P C -0.320 176.978 177.300 -0.002 0.000 1.244 222 P CA -0.627 62.482 63.100 0.015 0.000 0.801 222 P CB 0.507 32.221 31.700 0.023 0.000 1.006 223 S N 1.614 117.309 115.700 -0.008 0.000 2.481 223 S HA 0.380 4.849 4.470 -0.003 0.000 0.276 223 S C -0.224 174.383 174.600 0.011 0.000 1.247 223 S CA -0.413 57.779 58.200 -0.013 0.000 1.053 223 S CB -1.031 62.155 63.200 -0.024 0.000 0.925 223 S HN 0.253 nan 8.310 nan 0.000 0.491 224 I N 3.891 124.470 120.570 0.014 0.000 2.498 224 I HA 0.353 4.521 4.170 -0.003 0.000 0.290 224 I C 0.405 176.560 176.117 0.062 0.000 1.032 224 I CA -0.592 60.722 61.300 0.024 0.000 1.073 224 I CB 2.463 40.462 38.000 -0.002 0.000 1.251 224 I HN 0.837 nan 8.210 nan 0.000 0.426 225 S N 4.398 120.147 115.700 0.081 0.000 2.707 225 S HA 0.622 5.090 4.470 -0.003 0.000 0.276 225 S C 1.220 175.917 174.600 0.162 0.000 1.179 225 S CA 0.000 58.285 58.200 0.142 0.000 0.992 225 S CB 1.645 64.906 63.200 0.101 0.000 1.030 225 S HN 0.723 nan 8.310 nan 0.000 0.554 226 A N 1.495 124.468 122.820 0.256 0.000 1.849 226 A HA 0.035 4.353 4.320 -0.003 0.000 0.217 226 A C 2.456 180.119 177.584 0.133 0.000 1.202 226 A CA 2.414 54.639 52.037 0.314 0.000 0.629 226 A CB -1.873 17.348 19.000 0.369 0.000 0.834 226 A HN 1.506 nan 8.150 nan 0.000 0.447 227 A N -1.191 121.667 122.820 0.064 0.000 1.972 227 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 227 A C 2.011 179.547 177.584 -0.079 0.000 1.169 227 A CA 1.705 53.718 52.037 -0.041 0.000 0.635 227 A CB -0.505 18.489 19.000 -0.009 0.000 0.810 227 A HN 0.666 nan 8.150 nan 0.000 0.446 228 E N -0.551 119.640 120.200 -0.015 0.000 2.150 228 E HA -0.080 4.268 4.350 -0.003 0.000 0.193 228 E C 2.063 178.667 176.600 0.006 0.000 0.985 228 E CA 0.821 57.218 56.400 -0.004 0.000 0.814 228 E CB -0.113 29.603 29.700 0.026 0.000 0.752 228 E HN 0.600 nan 8.360 nan 0.000 0.466 229 A N 0.884 123.716 122.820 0.020 0.000 2.030 229 A HA -0.065 4.253 4.320 -0.003 0.000 0.215 229 A C 1.952 179.537 177.584 0.002 0.000 1.164 229 A CA 0.652 52.783 52.037 0.158 0.000 0.697 229 A CB -0.103 18.981 19.000 0.140 0.000 0.827 229 A HN 0.033 nan 8.150 nan 0.000 0.457 230 K N 0.200 120.326 120.400 -0.456 0.000 2.057 230 K HA -0.154 4.164 4.320 -0.003 0.000 0.206 230 K C 1.790 178.175 176.600 -0.358 0.000 1.050 230 K CA 1.551 57.305 56.287 -0.888 0.000 0.935 230 K CB -0.151 31.655 32.500 -1.157 0.000 0.715 230 K HN 0.592 nan 8.250 nan 0.000 0.439 231 E N 0.419 120.490 120.200 -0.215 0.000 2.031 231 E HA -0.198 4.151 4.350 -0.003 0.000 0.193 231 E C 2.116 178.657 176.600 -0.099 0.000 0.994 231 E CA 1.523 57.847 56.400 -0.125 0.000 0.800 231 E CB -0.109 29.543 29.700 -0.081 0.000 0.752 231 E HN 0.325 nan 8.360 nan 0.000 0.447 232 M N -0.847 118.713 119.600 -0.067 0.000 2.192 232 M HA -0.172 4.306 4.480 -0.003 0.000 0.259 232 M C 0.995 177.182 176.300 -0.188 0.000 1.071 232 M CA 1.648 56.898 55.300 -0.083 0.000 1.082 232 M CB -0.014 32.590 32.600 0.005 0.000 1.373 232 M HN 0.392 nan 8.290 nan 0.000 0.408 233 G N -0.229 108.454 108.800 -0.195 0.000 2.245 233 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.130 233 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.130 233 G C -0.338 174.376 174.900 -0.310 0.000 1.040 233 G CA -0.809 44.159 45.100 -0.220 0.000 0.713 233 G HN 0.291 nan 8.290 nan 0.000 0.488 234 F N -0.237 119.719 119.950 0.010 0.000 2.370 234 F HA 0.662 5.187 4.527 -0.003 0.000 0.319 234 F C 1.792 177.771 175.800 0.297 0.000 1.129 234 F CA -0.784 57.285 58.000 0.115 0.000 1.109 234 F CB 0.872 39.957 39.000 0.142 0.000 1.262 234 F HN -0.084 nan 8.300 nan 0.000 0.534 235 R N 0.952 121.678 120.500 0.376 0.000 2.221 235 R HA 0.364 4.702 4.340 -0.003 0.000 0.195 235 R C -0.376 175.857 176.300 -0.111 0.000 0.956 235 R CA 0.498 56.727 56.100 0.216 0.000 1.064 235 R CB 0.231 30.557 30.300 0.044 0.000 1.049 235 R HN 0.478 nan 8.270 nan 0.000 0.534 236 I N 1.175 121.647 120.570 -0.164 0.000 2.499 236 I HA 0.381 4.549 4.170 -0.003 0.000 0.288 236 I C -0.862 175.007 176.117 -0.413 0.000 1.048 236 I CA -0.643 60.413 61.300 -0.406 0.000 1.062 236 I CB 2.887 40.704 38.000 -0.304 0.000 1.238 236 I HN -0.139 nan 8.210 nan 0.000 0.426 237 I N 7.646 127.900 120.570 -0.526 0.000 2.378 237 I HA 0.559 4.727 4.170 -0.003 0.000 0.291 237 I C -0.578 175.111 176.117 -0.714 0.000 0.992 237 I CA -0.628 60.330 61.300 -0.570 0.000 1.154 237 I CB 0.920 38.679 38.000 -0.403 0.000 1.315 237 I HN 0.535 nan 8.210 nan 0.000 0.448 238 I N 3.674 123.744 120.570 -0.833 0.000 2.562 238 I HA 0.530 4.698 4.170 -0.003 0.000 0.301 238 I C -1.532 174.032 176.117 -0.922 0.000 1.003 238 I CA -0.540 60.285 61.300 -0.792 0.000 1.127 238 I CB 1.809 39.281 38.000 -0.879 0.000 1.304 238 I HN 0.422 nan 8.210 nan 0.000 0.446 239 F N 3.656 123.452 119.950 -0.256 0.000 2.564 239 F HA 0.449 4.974 4.527 -0.003 0.000 0.361 239 F C -2.047 173.662 175.800 -0.151 0.000 1.161 239 F CA -1.802 56.084 58.000 -0.189 0.000 1.198 239 F CB 0.822 39.750 39.000 -0.120 0.000 1.424 239 F HN 0.303 nan 8.300 nan 0.000 0.517 240 P HA -0.200 nan 4.420 nan 0.000 0.217 240 P C 0.940 178.175 177.300 -0.108 0.000 1.151 240 P CA 1.624 64.666 63.100 -0.097 0.000 0.849 240 P CB -0.001 31.467 31.700 -0.386 0.000 0.787 241 F N -1.749 118.298 119.950 0.161 0.000 2.645 241 F HA 0.362 4.887 4.527 -0.004 0.000 0.300 241 F C 1.911 177.768 175.800 0.095 0.000 1.115 241 F CA -0.794 57.270 58.000 0.108 0.000 1.355 241 F CB -1.404 37.636 39.000 0.066 0.000 1.026 241 F HN -0.109 nan 8.300 nan 0.000 0.536 242 A N -0.044 122.909 122.820 0.223 0.000 2.066 242 A HA 0.173 4.491 4.320 -0.003 0.000 0.218 242 A C 2.292 179.946 177.584 0.117 0.000 1.157 242 A CA 1.520 53.623 52.037 0.111 0.000 0.670 242 A CB -0.479 18.519 19.000 -0.003 0.000 0.804 242 A HN 0.292 nan 8.150 nan 0.000 0.453 243 A N -1.429 121.517 122.820 0.209 0.000 2.140 243 A HA 0.383 4.701 4.320 -0.003 0.000 0.209 243 A C 1.816 179.591 177.584 0.318 0.000 1.181 243 A CA 0.952 53.140 52.037 0.252 0.000 0.824 243 A CB -0.128 19.045 19.000 0.289 0.000 0.879 243 A HN 0.513 nan 8.150 nan 0.000 0.480 244 L N -0.481 120.896 121.223 0.256 0.000 2.316 244 L HA 0.284 4.622 4.340 -0.003 0.000 0.207 244 L C 2.037 178.913 176.870 0.011 0.000 1.070 244 L CA 2.157 57.022 54.840 0.042 0.000 0.820 244 L CB -1.543 40.476 42.059 -0.067 0.000 0.992 244 L HN 0.248 nan 8.230 nan 0.000 0.466 245 G N 1.198 110.043 108.800 0.076 0.000 2.545 245 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.217 245 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.217 245 G C -0.560 174.359 174.900 0.031 0.000 1.218 245 G CA 1.114 46.232 45.100 0.030 0.000 0.787 245 G HN 0.350 nan 8.290 nan 0.000 0.571 246 P HA -0.063 nan 4.420 nan 0.000 0.216 246 P C 2.194 179.521 177.300 0.044 0.000 1.153 246 P CA 2.090 65.220 63.100 0.049 0.000 0.858 246 P CB -0.188 31.546 31.700 0.058 0.000 0.789 247 A N -0.767 122.092 122.820 0.066 0.000 1.933 247 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 247 A C 2.307 179.908 177.584 0.029 0.000 1.175 247 A CA 1.745 53.824 52.037 0.069 0.000 0.628 247 A CB -1.687 17.396 19.000 0.138 0.000 0.814 247 A HN 0.039 nan 8.150 nan 0.000 0.444 248 V N -0.274 119.640 119.914 -0.001 0.000 2.307 248 V HA -0.220 3.898 4.120 -0.003 0.000 0.245 248 V C 3.043 179.128 176.094 -0.014 0.000 1.045 248 V CA 1.898 64.182 62.300 -0.026 0.000 1.024 248 V CB -1.217 30.568 31.823 -0.064 0.000 0.651 248 V HN 0.611 nan 8.190 nan 0.000 0.449 249 A N 0.008 122.824 122.820 -0.007 0.000 1.873 249 A HA -0.084 4.234 4.320 -0.003 0.000 0.215 249 A C 2.422 180.006 177.584 0.001 0.000 1.186 249 A CA 2.089 54.123 52.037 -0.005 0.000 0.616 249 A CB -0.820 18.180 19.000 0.001 0.000 0.823 249 A HN 0.549 nan 8.150 nan 0.000 0.442 250 A N -0.543 122.282 122.820 0.009 0.000 1.877 250 A HA -0.113 4.205 4.320 -0.003 0.000 0.216 250 A C 2.282 179.870 177.584 0.007 0.000 1.186 250 A CA 1.833 53.876 52.037 0.010 0.000 0.620 250 A CB -0.580 18.430 19.000 0.017 0.000 0.822 250 A HN 0.518 nan 8.150 nan 0.000 0.443 251 M N -1.006 118.600 119.600 0.009 0.000 2.108 251 M HA -0.203 4.275 4.480 -0.003 0.000 0.261 251 M C 2.387 178.687 176.300 0.000 0.000 1.066 251 M CA 1.705 57.008 55.300 0.007 0.000 1.107 251 M CB -0.397 32.209 32.600 0.011 0.000 1.356 251 M HN 0.362 nan 8.290 nan 0.000 0.406 252 R N -0.078 120.419 120.500 -0.004 0.000 2.096 252 R HA -0.220 4.118 4.340 -0.003 0.000 0.240 252 R C 2.155 178.452 176.300 -0.005 0.000 1.139 252 R CA 1.863 57.959 56.100 -0.008 0.000 0.952 252 R CB -0.464 29.828 30.300 -0.013 0.000 0.854 252 R HN 0.322 nan 8.270 nan 0.000 0.436 253 E N 0.935 121.133 120.200 -0.004 0.000 2.047 253 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 253 E C 1.850 178.449 176.600 -0.003 0.000 0.987 253 E CA 1.625 58.023 56.400 -0.003 0.000 0.799 253 E CB -0.239 29.460 29.700 -0.002 0.000 0.752 253 E HN 0.298 nan 8.360 nan 0.000 0.449 254 A N 0.615 123.434 122.820 -0.001 0.000 1.948 254 A HA -0.230 4.089 4.320 -0.003 0.000 0.220 254 A C 2.175 179.759 177.584 -0.001 0.000 1.177 254 A CA 2.215 54.251 52.037 -0.001 0.000 0.636 254 A CB -0.570 18.430 19.000 0.001 0.000 0.815 254 A HN 0.318 nan 8.150 nan 0.000 0.449 255 M N -0.635 118.964 119.600 -0.001 0.000 2.099 255 M HA -0.068 4.410 4.480 -0.003 0.000 0.262 255 M C 1.949 178.248 176.300 -0.002 0.000 1.067 255 M CA 1.219 56.518 55.300 -0.001 0.000 1.124 255 M CB -1.509 31.090 32.600 -0.002 0.000 1.353 255 M HN 0.363 nan 8.290 nan 0.000 0.410 256 E N 0.421 120.619 120.200 -0.003 0.000 2.118 256 E HA -0.210 4.138 4.350 -0.003 0.000 0.195 256 E C 1.975 178.573 176.600 -0.003 0.000 0.992 256 E CA 1.168 57.566 56.400 -0.004 0.000 0.804 256 E CB -0.451 29.246 29.700 -0.004 0.000 0.741 256 E HN 0.519 nan 8.360 nan 0.000 0.458 257 K N 0.468 120.866 120.400 -0.003 0.000 2.211 257 K HA -0.111 4.207 4.320 -0.003 0.000 0.203 257 K C 2.068 178.667 176.600 -0.003 0.000 1.050 257 K CA 0.457 56.742 56.287 -0.003 0.000 0.945 257 K CB -0.016 32.482 32.500 -0.003 0.000 0.732 257 K HN 0.007 nan 8.250 nan 0.000 0.451 258 L N 1.468 122.689 121.223 -0.002 0.000 2.156 258 L HA -0.048 4.290 4.340 -0.003 0.000 0.208 258 L C 1.595 178.465 176.870 -0.002 0.000 1.095 258 L CA 1.641 56.480 54.840 -0.002 0.000 0.770 258 L CB -0.168 41.890 42.059 -0.001 0.000 0.914 258 L HN 0.036 nan 8.230 nan 0.000 0.439 259 K N -0.641 119.758 120.400 -0.002 0.000 2.057 259 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 259 K C 2.243 178.842 176.600 -0.002 0.000 1.050 259 K CA 1.442 57.728 56.287 -0.001 0.000 0.935 259 K CB -0.190 32.309 32.500 -0.002 0.000 0.715 259 K HN 0.258 nan 8.250 nan 0.000 0.439 260 R N 1.141 121.639 120.500 -0.002 0.000 2.066 260 R HA -0.140 4.198 4.340 -0.003 0.000 0.232 260 R C 1.133 177.432 176.300 -0.002 0.000 1.131 260 R CA 2.037 58.136 56.100 -0.002 0.000 0.955 260 R CB 0.119 30.417 30.300 -0.003 0.000 0.851 260 R HN 0.119 nan 8.270 nan 0.000 0.432 261 D N -2.041 118.357 120.400 -0.002 0.000 2.380 261 D HA 0.147 4.785 4.640 -0.003 0.000 0.212 261 D C 0.939 177.238 176.300 -0.002 0.000 1.021 261 D CA 1.062 55.061 54.000 -0.002 0.000 0.884 261 D CB 0.790 41.588 40.800 -0.003 0.000 1.001 261 D HN 0.486 nan 8.370 nan 0.000 0.506 262 G N 1.458 110.257 108.800 -0.002 0.000 2.132 262 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.234 262 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.234 262 G C 0.227 175.126 174.900 -0.001 0.000 0.989 262 G CA 0.388 45.487 45.100 -0.001 0.000 0.676 262 G HN 0.413 nan 8.290 nan 0.000 0.522 263 I N -1.453 119.115 120.570 -0.002 0.000 2.800 263 I HA 0.392 4.561 4.170 -0.003 0.000 0.294 263 I C -2.098 174.017 176.117 -0.004 0.000 1.538 263 I CA -2.009 59.289 61.300 -0.003 0.000 1.010 263 I CB 1.641 39.639 38.000 -0.003 0.000 1.381 263 I HN -0.076 nan 8.210 nan 0.000 0.462 264 P HA 0.065 nan 4.420 nan 0.000 0.216 264 P C 0.694 177.989 177.300 -0.008 0.000 1.153 264 P CA 1.932 65.028 63.100 -0.007 0.000 0.848 264 P CB 0.147 31.842 31.700 -0.009 0.000 0.787 265 G N -1.149 107.645 108.800 -0.009 0.000 2.198 265 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.257 265 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.257 265 G C 0.040 174.933 174.900 -0.011 0.000 1.042 265 G CA -0.388 44.706 45.100 -0.009 0.000 0.791 265 G HN 0.247 nan 8.290 nan 0.000 0.502 266 L N -0.213 121.001 121.223 -0.015 0.000 2.492 266 L HA 0.135 4.473 4.340 -0.003 0.000 0.280 266 L C 1.086 177.945 176.870 -0.019 0.000 1.240 266 L CA 0.267 55.096 54.840 -0.019 0.000 0.831 266 L CB 0.262 42.305 42.059 -0.027 0.000 1.100 266 L HN 0.393 nan 8.230 nan 0.000 0.505 267 D N 1.073 121.462 120.400 -0.019 0.000 2.372 267 D HA 0.142 4.780 4.640 -0.003 0.000 0.243 267 D C 0.975 177.263 176.300 -0.021 0.000 1.121 267 D CA 0.511 54.501 54.000 -0.017 0.000 0.898 267 D CB 1.407 42.198 40.800 -0.015 0.000 1.202 267 D HN 0.512 nan 8.370 nan 0.000 0.428 268 K N 2.941 123.331 120.400 -0.017 0.000 2.160 268 K HA -0.239 4.079 4.320 -0.003 0.000 0.206 268 K C 1.763 178.350 176.600 -0.021 0.000 1.047 268 K CA 2.382 58.659 56.287 -0.017 0.000 0.930 268 K CB -1.187 31.305 32.500 -0.012 0.000 0.720 268 K HN 0.826 nan 8.250 nan 0.000 0.450 269 E N 0.075 120.262 120.200 -0.020 0.000 2.130 269 E HA -0.164 4.184 4.350 -0.003 0.000 0.196 269 E C 1.080 177.658 176.600 -0.036 0.000 0.998 269 E CA 1.243 57.629 56.400 -0.024 0.000 0.806 269 E CB -0.383 29.305 29.700 -0.020 0.000 0.738 269 E HN 0.624 nan 8.360 nan 0.000 0.459 270 M N 3.463 123.037 119.600 -0.043 0.000 3.237 270 M HA 0.117 4.595 4.480 -0.003 0.000 0.266 270 M C -0.331 175.920 176.300 -0.082 0.000 1.456 270 M CA -0.024 55.237 55.300 -0.065 0.000 1.593 270 M CB -0.091 32.470 32.600 -0.065 0.000 1.129 270 M HN 0.112 nan 8.290 nan 0.000 0.547 271 T N -1.253 113.251 114.554 -0.083 0.000 2.868 271 T HA 0.259 4.607 4.350 -0.003 0.000 0.292 271 T C -1.890 172.703 174.700 -0.179 0.000 1.028 271 T CA -1.541 60.503 62.100 -0.092 0.000 1.059 271 T CB 0.749 69.582 68.868 -0.058 0.000 0.991 271 T HN 0.198 nan 8.240 nan 0.000 0.531 272 P HA -0.161 nan 4.420 nan 0.000 0.216 272 P C 1.711 178.645 177.300 -0.610 0.000 1.157 272 P CA 1.174 63.978 63.100 -0.494 0.000 0.880 272 P CB -0.021 31.518 31.700 -0.267 0.000 0.791 273 Q N -1.217 118.497 119.800 -0.143 0.000 2.047 273 Q HA -0.239 4.099 4.340 -0.003 0.000 0.211 273 Q C 2.220 178.205 176.000 -0.025 0.000 1.005 273 Q CA 1.895 57.721 55.803 0.038 0.000 0.866 273 Q CB -1.185 27.584 28.738 0.050 0.000 0.938 273 Q HN 0.192 nan 8.270 nan 0.000 0.414 274 M N -0.286 119.268 119.600 -0.077 0.000 2.106 274 M HA -0.192 4.286 4.480 -0.003 0.000 0.259 274 M C 1.498 177.747 176.300 -0.085 0.000 1.068 274 M CA 1.679 56.940 55.300 -0.065 0.000 1.100 274 M CB -0.355 32.206 32.600 -0.065 0.000 1.351 274 M HN 0.275 nan 8.290 nan 0.000 0.404 275 L N -0.458 120.646 121.223 -0.199 0.000 2.109 275 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 275 L C 2.394 179.229 176.870 -0.059 0.000 1.086 275 L CA 1.565 56.296 54.840 -0.181 0.000 0.760 275 L CB -1.752 40.127 42.059 -0.301 0.000 0.910 275 L HN 0.311 nan 8.230 nan 0.000 0.437 276 F N 0.075 120.015 119.950 -0.017 0.000 2.161 276 F HA -0.227 4.299 4.527 -0.002 0.000 0.300 276 F C 2.717 178.495 175.800 -0.036 0.000 1.089 276 F CA 0.627 58.611 58.000 -0.026 0.000 1.282 276 F CB -0.207 38.778 39.000 -0.025 0.000 1.010 276 F HN 0.087 nan 8.300 nan 0.000 0.485 277 R N 0.138 120.723 120.500 0.142 0.000 2.073 277 R HA -0.101 4.237 4.340 -0.003 0.000 0.229 277 R C 2.071 178.393 176.300 0.038 0.000 1.120 277 R CA 1.178 57.315 56.100 0.062 0.000 0.967 277 R CB -0.827 29.493 30.300 0.034 0.000 0.862 277 R HN 0.144 nan 8.270 nan 0.000 0.436 278 V N 0.277 120.208 119.914 0.029 0.000 2.764 278 V HA -0.289 3.829 4.120 -0.003 0.000 0.261 278 V C 1.561 177.671 176.094 0.027 0.000 1.108 278 V CA 1.273 63.584 62.300 0.019 0.000 1.129 278 V CB -0.456 31.370 31.823 0.005 0.000 0.701 278 V HN 0.462 nan 8.190 nan 0.000 0.495 279 C N 0.171 119.503 119.300 0.053 0.000 2.863 279 C HA 0.585 5.043 4.460 -0.003 0.000 0.284 279 C C 1.635 176.635 174.990 0.018 0.000 1.426 279 C CA -0.039 59.005 59.018 0.043 0.000 1.782 279 C CB -0.698 27.093 27.740 0.085 0.000 2.554 279 C HN 0.801 nan 8.230 nan 0.000 0.566 280 G N 1.398 110.204 108.800 0.009 0.000 2.132 280 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.228 280 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.228 280 G C 0.679 175.550 174.900 -0.048 0.000 1.000 280 G CA 0.490 45.578 45.100 -0.020 0.000 0.693 280 G HN 0.510 nan 8.290 nan 0.000 0.515 281 L N 0.264 121.466 121.223 -0.036 0.000 2.043 281 L HA -0.012 4.327 4.340 -0.003 0.000 0.212 281 L C 2.168 178.946 176.870 -0.154 0.000 1.075 281 L CA 3.093 57.876 54.840 -0.096 0.000 0.752 281 L CB -0.331 41.718 42.059 -0.017 0.000 0.891 281 L HN 0.263 nan 8.230 nan 0.000 0.432 282 D N -0.556 119.786 120.400 -0.096 0.000 2.117 282 D HA -0.191 4.447 4.640 -0.003 0.000 0.197 282 D C 2.075 178.310 176.300 -0.107 0.000 0.987 282 D CA 1.220 55.160 54.000 -0.100 0.000 0.829 282 D CB -0.045 40.723 40.800 -0.054 0.000 0.961 282 D HN 0.419 nan 8.370 nan 0.000 0.460 283 E N 0.886 121.036 120.200 -0.084 0.000 2.051 283 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 283 E C 2.149 178.690 176.600 -0.099 0.000 0.991 283 E CA 0.641 56.998 56.400 -0.071 0.000 0.799 283 E CB -0.365 29.305 29.700 -0.051 0.000 0.748 283 E HN -0.012 nan 8.360 nan 0.000 0.449 284 S N -0.006 115.614 115.700 -0.133 0.000 2.374 284 S HA -0.148 4.320 4.470 -0.003 0.000 0.227 284 S C 1.936 176.384 174.600 -0.254 0.000 1.037 284 S CA 1.526 59.624 58.200 -0.169 0.000 1.024 284 S CB -0.236 62.847 63.200 -0.194 0.000 0.861 284 S HN 0.322 nan 8.310 nan 0.000 0.456 285 M N 0.081 119.451 119.600 -0.383 0.000 2.557 285 M HA 0.004 4.482 4.480 -0.003 0.000 0.259 285 M C 1.955 178.162 176.300 -0.155 0.000 1.086 285 M CA 0.857 55.842 55.300 -0.525 0.000 1.096 285 M CB -0.009 32.224 32.600 -0.610 0.000 1.424 285 M HN 0.104 nan 8.290 nan 0.000 0.488 286 K N -0.386 119.954 120.400 -0.100 0.000 2.242 286 K HA 0.028 4.347 4.320 -0.003 0.000 0.200 286 K C 1.587 178.183 176.600 -0.006 0.000 1.050 286 K CA 0.333 56.600 56.287 -0.034 0.000 0.981 286 K CB 0.371 32.849 32.500 -0.036 0.000 0.795 286 K HN 0.050 nan 8.250 nan 0.000 0.477 287 V N 1.567 121.472 119.914 -0.015 0.000 2.287 287 V HA -0.283 3.835 4.120 -0.003 0.000 0.248 287 V C 1.845 177.964 176.094 0.042 0.000 1.053 287 V CA 2.390 64.694 62.300 0.006 0.000 1.027 287 V CB -0.505 31.315 31.823 -0.004 0.000 0.646 287 V HN 0.455 nan 8.190 nan 0.000 0.447 288 D N -0.026 120.427 120.400 0.087 0.000 2.097 288 D HA -0.150 4.488 4.640 -0.003 0.000 0.195 288 D C 2.113 178.482 176.300 0.116 0.000 0.989 288 D CA 1.556 55.649 54.000 0.155 0.000 0.827 288 D CB -0.186 40.837 40.800 0.372 0.000 0.966 288 D HN 0.375 nan 8.370 nan 0.000 0.456 289 A N 0.022 122.909 122.820 0.112 0.000 1.877 289 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 289 A C 2.167 179.778 177.584 0.045 0.000 1.186 289 A CA 1.632 53.715 52.037 0.078 0.000 0.620 289 A CB -0.752 18.289 19.000 0.069 0.000 0.822 289 A HN 0.358 nan 8.150 nan 0.000 0.443 290 Q N -0.675 119.145 119.800 0.034 0.000 2.170 290 Q HA -0.072 4.266 4.340 -0.003 0.000 0.203 290 Q C 2.098 178.111 176.000 0.021 0.000 0.976 290 Q CA 1.251 57.067 55.803 0.022 0.000 0.858 290 Q CB -0.354 28.392 28.738 0.014 0.000 0.907 290 Q HN 0.672 nan 8.270 nan 0.000 0.433 291 A N -0.162 122.673 122.820 0.026 0.000 2.235 291 A HA 0.265 4.583 4.320 -0.003 0.000 0.208 291 A C 1.558 179.153 177.584 0.018 0.000 1.172 291 A CA 0.918 52.968 52.037 0.020 0.000 0.786 291 A CB -0.186 18.828 19.000 0.023 0.000 0.804 291 A HN 0.486 nan 8.150 nan 0.000 0.479 292 G N -2.019 106.794 108.800 0.021 0.000 2.195 292 G HA2 -0.037 3.921 3.960 -0.003 0.000 0.224 292 G HA3 -0.037 3.921 3.960 -0.003 0.000 0.224 292 G C 0.800 175.707 174.900 0.012 0.000 0.990 292 G CA 0.114 45.223 45.100 0.015 0.000 0.639 292 G HN 1.440 nan 8.290 nan 0.000 0.514 293 G N 0.024 108.836 108.800 0.019 0.000 2.484 293 G HA2 0.560 4.518 3.960 -0.003 0.000 0.235 293 G HA3 0.560 4.518 3.960 -0.003 0.000 0.235 293 G C 0.768 175.675 174.900 0.013 0.000 1.282 293 G CA 0.617 45.721 45.100 0.007 0.000 0.857 293 G HN 1.553 nan 8.290 nan 0.000 0.571 294 A N 1.436 124.239 122.820 -0.028 0.000 2.631 294 A HA 0.626 4.944 4.320 -0.003 0.000 0.294 294 A C 1.840 179.354 177.584 -0.117 0.000 1.156 294 A CA 0.864 52.883 52.037 -0.031 0.000 0.963 294 A CB 0.139 19.122 19.000 -0.027 0.000 1.202 294 A HN 1.261 nan 8.150 nan 0.000 0.523 295 A N -0.623 122.046 122.820 -0.251 0.000 2.125 295 A HA 0.142 4.460 4.320 -0.003 0.000 0.219 295 A C 0.919 178.031 177.584 -0.786 0.000 1.156 295 A CA 1.077 52.764 52.037 -0.584 0.000 0.671 295 A CB -0.578 17.910 19.000 -0.854 0.000 0.794 295 A HN 0.541 nan 8.150 nan 0.000 0.459 296 F N 0.016 119.959 119.950 -0.012 0.000 2.791 296 F HA 0.221 4.747 4.527 -0.002 0.000 0.308 296 F C -0.243 175.554 175.800 -0.005 0.000 1.138 296 F CA -1.163 56.831 58.000 -0.010 0.000 1.294 296 F CB 0.351 39.344 39.000 -0.012 0.000 0.975 296 F HN -0.050 nan 8.300 nan 0.000 0.512 297 D N 0.372 120.808 120.400 0.060 0.000 2.423 297 D HA 0.240 4.878 4.640 -0.003 0.000 0.238 297 D C 1.412 177.741 176.300 0.049 0.000 1.142 297 D CA 1.391 55.420 54.000 0.048 0.000 0.884 297 D CB 1.052 41.858 40.800 0.010 0.000 1.199 297 D HN 0.440 nan 8.370 nan 0.000 0.438 298 G N 1.079 109.906 108.800 0.045 0.000 2.186 298 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.266 298 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.266 298 G C 0.874 175.808 174.900 0.056 0.000 0.982 298 G CA 0.660 45.785 45.100 0.041 0.000 0.670 298 G HN 1.225 nan 8.290 nan 0.000 0.533 299 G N -2.359 106.491 108.800 0.083 0.000 2.645 299 G HA2 0.056 4.014 3.960 -0.003 0.000 0.246 299 G HA3 0.056 4.014 3.960 -0.003 0.000 0.246 299 G C 0.560 175.528 174.900 0.114 0.000 1.322 299 G CA 0.702 45.861 45.100 0.098 0.000 0.898 299 G HN 1.546 nan 8.290 nan 0.000 0.573 300 V N 0.572 120.548 119.914 0.103 0.000 3.372 300 V HA 0.268 4.386 4.120 -0.003 0.000 0.304 300 V C 0.143 176.292 176.094 0.091 0.000 1.530 300 V CA 0.936 63.306 62.300 0.116 0.000 1.080 300 V CB 0.103 32.017 31.823 0.152 0.000 0.929 300 V HN 0.682 nan 8.190 nan 0.000 0.455 301 D N 1.590 122.031 120.400 0.068 0.000 2.264 301 D HA 0.507 5.146 4.640 -0.003 0.000 0.250 301 D C 0.507 176.835 176.300 0.047 0.000 1.113 301 D CA 0.301 54.333 54.000 0.055 0.000 0.871 301 D CB 1.400 42.224 40.800 0.040 0.000 1.167 301 D HN 0.317 nan 8.370 nan 0.000 0.447 302 L N 1.535 122.785 121.223 0.044 0.000 2.492 302 L HA 0.354 4.692 4.340 -0.003 0.000 0.280 302 L C 0.676 177.562 176.870 0.026 0.000 1.240 302 L CA -0.101 54.760 54.840 0.035 0.000 0.831 302 L CB -0.641 41.438 42.059 0.033 0.000 1.100 302 L HN 0.525 nan 8.230 nan 0.000 0.505 303 K N 0.000 120.413 120.400 0.022 0.000 2.780 303 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 303 K CA 0.000 56.298 56.287 0.018 0.000 0.838 303 K CB 0.000 32.511 32.500 0.018 0.000 1.064 303 K HN 0.000 nan 8.250 nan 0.000 0.543