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 1o17_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGX XXXGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKSSG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 2.172 120.873 118.700 0.002 0.000 2.411 2 N HA -0.126 4.614 4.740 -0.000 0.000 0.286 2 N C 0.418 175.935 175.510 0.010 0.000 1.382 2 N CA 0.702 53.756 53.050 0.006 0.000 0.630 2 N CB -0.274 38.217 38.487 0.006 0.000 0.904 2 N HN 0.477 nan 8.380 nan 0.000 0.516 3 I N 1.927 122.505 120.570 0.013 0.000 2.208 3 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 3 I C 2.101 178.231 176.117 0.021 0.000 1.097 3 I CA 1.180 62.492 61.300 0.020 0.000 1.363 3 I CB -0.844 37.169 38.000 0.022 0.000 1.051 3 I HN 0.489 nan 8.210 nan 0.000 0.413 4 N N 1.232 119.942 118.700 0.017 0.000 2.166 4 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 4 N C 1.769 177.288 175.510 0.015 0.000 1.019 4 N CA 1.207 54.267 53.050 0.016 0.000 0.856 4 N CB -0.211 38.284 38.487 0.013 0.000 0.993 4 N HN 0.529 nan 8.380 nan 0.000 0.426 5 E N 0.651 120.859 120.200 0.014 0.000 2.150 5 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 5 E C 1.991 178.601 176.600 0.016 0.000 0.985 5 E CA 0.460 56.868 56.400 0.013 0.000 0.814 5 E CB 0.064 29.770 29.700 0.010 0.000 0.752 5 E HN 0.355 nan 8.360 nan 0.000 0.466 6 I N 0.458 121.040 120.570 0.021 0.000 2.233 6 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 6 I C 2.370 178.505 176.117 0.030 0.000 1.093 6 I CA 0.450 61.767 61.300 0.027 0.000 1.380 6 I CB -0.163 37.858 38.000 0.034 0.000 1.067 6 I HN 0.180 nan 8.210 nan 0.000 0.413 7 L N 1.329 122.570 121.223 0.029 0.000 2.042 7 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 7 L C 2.485 179.367 176.870 0.021 0.000 1.076 7 L CA 1.918 56.775 54.840 0.028 0.000 0.749 7 L CB -0.724 41.351 42.059 0.027 0.000 0.893 7 L HN 0.060 nan 8.230 nan 0.000 0.432 8 K N 0.002 120.412 120.400 0.017 0.000 2.032 8 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 8 K C 2.178 178.785 176.600 0.012 0.000 1.048 8 K CA 1.839 58.134 56.287 0.013 0.000 0.927 8 K CB -0.480 32.027 32.500 0.011 0.000 0.712 8 K HN 0.415 nan 8.250 nan 0.000 0.441 9 K N 1.113 121.522 120.400 0.014 0.000 2.097 9 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 9 K C 2.260 178.868 176.600 0.013 0.000 1.049 9 K CA 0.846 57.141 56.287 0.014 0.000 0.933 9 K CB -0.027 32.483 32.500 0.016 0.000 0.717 9 K HN 0.026 nan 8.250 nan 0.000 0.442 10 L N 0.783 122.016 121.223 0.017 0.000 2.109 10 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 10 L C 2.265 179.140 176.870 0.008 0.000 1.086 10 L CA 0.381 55.230 54.840 0.014 0.000 0.760 10 L CB -0.304 41.767 42.059 0.021 0.000 0.910 10 L HN 0.202 nan 8.230 nan 0.000 0.437 11 I N 0.153 120.729 120.570 0.010 0.000 2.361 11 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 11 I C 1.716 177.835 176.117 0.004 0.000 1.133 11 I CA 1.371 62.675 61.300 0.007 0.000 1.413 11 I CB -0.990 37.015 38.000 0.008 0.000 1.073 11 I HN 0.371 nan 8.210 nan 0.000 0.424 12 N N 1.420 120.122 118.700 0.004 0.000 2.383 12 N HA -0.038 4.702 4.740 -0.000 0.000 0.192 12 N C 0.165 175.675 175.510 0.000 0.000 1.141 12 N CA 0.122 53.173 53.050 0.002 0.000 0.851 12 N CB 0.156 38.645 38.487 0.003 0.000 0.976 12 N HN 0.333 nan 8.380 nan 0.000 0.465 13 K N -0.479 119.921 120.400 -0.000 0.000 3.192 13 K HA -0.107 4.213 4.320 -0.000 0.000 0.278 13 K C -0.806 175.793 176.600 -0.002 0.000 1.164 13 K CA 0.272 56.557 56.287 -0.004 0.000 0.816 13 K CB -1.838 30.658 32.500 -0.007 0.000 1.256 13 K HN 0.015 nan 8.250 nan 0.000 0.497 14 S N 1.487 117.189 115.700 0.002 0.000 2.480 14 S HA 0.221 4.691 4.470 -0.000 0.000 0.286 14 S C 0.004 174.609 174.600 0.008 0.000 1.180 14 S CA -0.955 57.248 58.200 0.005 0.000 1.075 14 S CB 1.166 64.370 63.200 0.007 0.000 0.996 14 S HN 0.069 nan 8.310 nan 0.000 0.487 15 D N 2.082 122.486 120.400 0.008 0.000 2.339 15 D HA 0.268 4.907 4.640 -0.000 0.000 0.245 15 D C 0.180 176.493 176.300 0.021 0.000 1.115 15 D CA -0.102 53.905 54.000 0.012 0.000 0.917 15 D CB 0.649 41.455 40.800 0.009 0.000 1.192 15 D HN 0.324 nan 8.370 nan 0.000 0.428 16 L N 1.322 122.565 121.223 0.033 0.000 2.379 16 L HA 0.222 4.562 4.340 -0.000 0.000 0.269 16 L C 1.077 177.971 176.870 0.039 0.000 1.084 16 L CA -0.846 54.019 54.840 0.041 0.000 0.802 16 L CB 0.669 42.766 42.059 0.064 0.000 1.175 16 L HN 0.130 nan 8.230 nan 0.000 0.448 17 E N 0.909 121.128 120.200 0.032 0.000 2.342 17 E HA 0.188 4.538 4.350 -0.000 0.000 0.257 17 E C 1.167 177.788 176.600 0.034 0.000 1.150 17 E CA -0.248 56.169 56.400 0.028 0.000 0.926 17 E CB 1.285 30.996 29.700 0.019 0.000 1.074 17 E HN 0.453 nan 8.360 nan 0.000 0.449 18 I N 1.316 121.905 120.570 0.032 0.000 2.069 18 I HA -0.369 3.801 4.170 -0.000 0.000 0.237 18 I C 2.110 178.237 176.117 0.017 0.000 1.053 18 I CA 1.600 62.920 61.300 0.033 0.000 1.311 18 I CB -0.544 37.473 38.000 0.028 0.000 1.030 18 I HN 0.522 nan 8.210 nan 0.000 0.398 19 N N 1.093 119.796 118.700 0.006 0.000 2.205 19 N HA -0.269 4.471 4.740 -0.000 0.000 0.186 19 N C 1.569 177.071 175.510 -0.014 0.000 1.015 19 N CA 1.611 54.656 53.050 -0.008 0.000 0.862 19 N CB -0.555 37.928 38.487 -0.007 0.000 0.986 19 N HN 0.523 nan 8.380 nan 0.000 0.429 20 E N 0.604 120.804 120.200 -0.001 0.000 2.028 20 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 20 E C 2.008 178.605 176.600 -0.006 0.000 0.988 20 E CA 1.238 57.639 56.400 0.001 0.000 0.799 20 E CB -0.107 29.603 29.700 0.017 0.000 0.755 20 E HN 0.549 nan 8.360 nan 0.000 0.447 21 A N 1.069 123.899 122.820 0.017 0.000 1.898 21 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 21 A C 1.989 179.475 177.584 -0.163 0.000 1.181 21 A CA 1.619 53.673 52.037 0.029 0.000 0.620 21 A CB -0.468 18.635 19.000 0.172 0.000 0.819 21 A HN 0.308 nan 8.150 nan 0.000 0.442 22 E N -0.398 119.736 120.200 -0.110 0.000 2.077 22 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 22 E C 1.803 178.299 176.600 -0.173 0.000 0.989 22 E CA 1.221 57.527 56.400 -0.157 0.000 0.800 22 E CB -0.055 29.602 29.700 -0.071 0.000 0.746 22 E HN 0.518 nan 8.360 nan 0.000 0.452 23 E N 0.529 120.661 120.200 -0.114 0.000 2.106 23 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 23 E C 2.163 178.695 176.600 -0.114 0.000 0.984 23 E CA 0.579 56.925 56.400 -0.090 0.000 0.806 23 E CB -0.291 29.378 29.700 -0.052 0.000 0.750 23 E HN 0.280 nan 8.360 nan 0.000 0.458 24 L N 0.946 122.084 121.223 -0.141 0.000 2.005 24 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 24 L C 2.240 178.963 176.870 -0.244 0.000 1.072 24 L CA 2.236 56.995 54.840 -0.135 0.000 0.744 24 L CB -0.846 41.167 42.059 -0.076 0.000 0.895 24 L HN 0.032 nan 8.230 nan 0.000 0.433 25 A N -0.414 122.055 122.820 -0.585 0.000 1.908 25 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 25 A C 2.344 179.787 177.584 -0.234 0.000 1.181 25 A CA 2.220 53.822 52.037 -0.725 0.000 0.627 25 A CB -0.633 17.603 19.000 -1.273 0.000 0.818 25 A HN 0.552 nan 8.150 nan 0.000 0.445 26 K N -0.523 119.765 120.400 -0.186 0.000 2.032 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 26 K C 2.338 178.909 176.600 -0.048 0.000 1.048 26 K CA 1.233 57.470 56.287 -0.085 0.000 0.927 26 K CB -0.357 32.099 32.500 -0.073 0.000 0.712 26 K HN 0.464 nan 8.250 nan 0.000 0.441 27 A N 1.396 124.185 122.820 -0.052 0.000 1.902 27 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 27 A C 2.109 179.693 177.584 0.001 0.000 1.181 27 A CA 1.279 53.303 52.037 -0.022 0.000 0.623 27 A CB -0.549 18.440 19.000 -0.019 0.000 0.818 27 A HN 0.174 nan 8.150 nan 0.000 0.443 28 I N -0.340 120.241 120.570 0.018 0.000 2.163 28 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 28 I C 2.248 178.395 176.117 0.051 0.000 1.081 28 I CA 1.477 62.820 61.300 0.072 0.000 1.353 28 I CB -0.404 37.706 38.000 0.184 0.000 1.054 28 I HN 0.272 nan 8.210 nan 0.000 0.407 29 I N 0.311 120.911 120.570 0.051 0.000 2.361 29 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 29 I C 2.379 178.492 176.117 -0.008 0.000 1.133 29 I CA 1.273 62.580 61.300 0.012 0.000 1.413 29 I CB -0.419 37.602 38.000 0.034 0.000 1.073 29 I HN 0.143 nan 8.210 nan 0.000 0.424 30 R N 0.794 121.290 120.500 -0.006 0.000 2.323 30 R HA 0.059 4.399 4.340 -0.000 0.000 0.198 30 R C 1.320 177.613 176.300 -0.011 0.000 0.988 30 R CA 0.621 56.714 56.100 -0.013 0.000 1.041 30 R CB 0.024 30.315 30.300 -0.014 0.000 0.926 30 R HN 0.497 nan 8.270 nan 0.000 0.476 31 G N 1.953 110.750 108.800 -0.006 0.000 2.160 31 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 31 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 31 G C 0.330 175.230 174.900 -0.000 0.000 1.008 31 G CA 0.684 45.782 45.100 -0.004 0.000 0.724 31 G HN 0.645 nan 8.290 nan 0.000 0.514 32 E N -1.017 119.184 120.200 0.002 0.000 2.463 32 E HA 0.387 4.736 4.350 -0.000 0.000 0.193 32 E C 0.319 176.924 176.600 0.008 0.000 1.041 32 E CA -0.121 56.280 56.400 0.002 0.000 0.879 32 E CB 0.749 30.448 29.700 -0.002 0.000 0.997 32 E HN 0.323 nan 8.360 nan 0.000 0.478 33 V N 2.505 122.429 119.914 0.016 0.000 2.495 33 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 33 V C -2.240 173.869 176.094 0.025 0.000 1.031 33 V CA -2.268 60.046 62.300 0.024 0.000 0.871 33 V CB 1.487 33.333 31.823 0.038 0.000 0.988 33 V HN 0.061 nan 8.190 nan 0.000 0.432 34 P HA 0.105 nan 4.420 nan 0.000 0.267 34 P C 0.792 178.108 177.300 0.028 0.000 1.200 34 P CA 0.063 63.176 63.100 0.021 0.000 0.772 34 P CB 0.668 32.379 31.700 0.019 0.000 0.855 35 E N 1.249 121.463 120.200 0.025 0.000 2.153 35 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 35 E C 1.670 178.290 176.600 0.033 0.000 0.988 35 E CA 0.949 57.367 56.400 0.029 0.000 0.811 35 E CB -0.286 29.427 29.700 0.022 0.000 0.746 35 E HN 0.472 nan 8.360 nan 0.000 0.466 36 I N 0.873 121.459 120.570 0.027 0.000 2.226 36 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 36 I C 2.248 178.384 176.117 0.033 0.000 1.100 36 I CA 1.082 62.398 61.300 0.027 0.000 1.374 36 I CB -0.102 37.911 38.000 0.021 0.000 1.057 36 I HN 0.126 nan 8.210 nan 0.000 0.413 37 L N -0.580 120.664 121.223 0.035 0.000 2.131 37 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 37 L C 2.526 179.431 176.870 0.058 0.000 1.087 37 L CA 0.575 55.439 54.840 0.041 0.000 0.767 37 L CB -0.435 41.646 42.059 0.037 0.000 0.917 37 L HN 0.048 nan 8.230 nan 0.000 0.441 38 V N -0.732 119.222 119.914 0.066 0.000 2.287 38 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 38 V C 2.727 178.880 176.094 0.098 0.000 1.053 38 V CA 2.131 64.489 62.300 0.097 0.000 1.027 38 V CB -0.501 31.380 31.823 0.097 0.000 0.646 38 V HN 0.480 nan 8.190 nan 0.000 0.447 39 S N -0.134 115.609 115.700 0.072 0.000 2.353 39 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 39 S C 2.163 176.796 174.600 0.055 0.000 1.035 39 S CA 1.861 60.098 58.200 0.063 0.000 1.025 39 S CB -0.435 62.792 63.200 0.045 0.000 0.902 39 S HN 0.625 nan 8.310 nan 0.000 0.440 40 A N 1.378 124.226 122.820 0.047 0.000 1.883 40 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 40 A C 2.204 179.813 177.584 0.042 0.000 1.186 40 A CA 1.762 53.822 52.037 0.038 0.000 0.624 40 A CB -0.914 18.105 19.000 0.033 0.000 0.822 40 A HN 0.641 nan 8.150 nan 0.000 0.444 41 I N -0.345 120.259 120.570 0.057 0.000 2.226 41 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 41 I C 2.363 178.512 176.117 0.053 0.000 1.100 41 I CA 1.091 62.430 61.300 0.065 0.000 1.374 41 I CB -0.281 37.777 38.000 0.097 0.000 1.057 41 I HN 0.313 nan 8.210 nan 0.000 0.413 42 L N -0.290 120.974 121.223 0.068 0.000 2.046 42 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 42 L C 2.557 179.432 176.870 0.008 0.000 1.077 42 L CA 0.979 55.841 54.840 0.037 0.000 0.747 42 L CB -0.634 41.482 42.059 0.095 0.000 0.896 42 L HN 0.098 nan 8.230 nan 0.000 0.432 43 V N 0.124 120.051 119.914 0.023 0.000 2.307 43 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 43 V C 2.774 178.868 176.094 0.001 0.000 1.045 43 V CA 1.765 64.072 62.300 0.012 0.000 1.024 43 V CB -0.819 31.015 31.823 0.017 0.000 0.651 43 V HN 0.461 nan 8.190 nan 0.000 0.449 44 A N -0.361 122.462 122.820 0.006 0.000 1.902 44 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 44 A C 2.147 179.724 177.584 -0.012 0.000 1.181 44 A CA 1.807 53.845 52.037 0.001 0.000 0.623 44 A CB -0.588 18.419 19.000 0.011 0.000 0.818 44 A HN 0.406 nan 8.150 nan 0.000 0.443 45 L N -0.231 120.978 121.223 -0.022 0.000 2.046 45 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 45 L C 2.526 179.357 176.870 -0.064 0.000 1.077 45 L CA 2.312 57.118 54.840 -0.056 0.000 0.747 45 L CB -0.701 41.292 42.059 -0.110 0.000 0.896 45 L HN 0.544 nan 8.230 nan 0.000 0.432 46 R N -1.365 119.105 120.500 -0.051 0.000 2.090 46 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 46 R C 2.176 178.458 176.300 -0.030 0.000 1.110 46 R CA 1.236 57.312 56.100 -0.041 0.000 0.973 46 R CB -0.130 30.155 30.300 -0.025 0.000 0.869 46 R HN 0.298 nan 8.270 nan 0.000 0.440 47 M N 0.370 119.956 119.600 -0.022 0.000 2.254 47 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 47 M C 2.304 178.590 176.300 -0.023 0.000 1.066 47 M CA 1.314 56.603 55.300 -0.019 0.000 1.123 47 M CB -0.087 32.506 32.600 -0.012 0.000 1.388 47 M HN 0.099 nan 8.290 nan 0.000 0.425 48 K N 0.779 121.164 120.400 -0.024 0.000 2.103 48 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 48 K C 0.282 176.861 176.600 -0.034 0.000 1.052 48 K CA 1.232 57.504 56.287 -0.024 0.000 0.945 48 K CB 0.177 32.665 32.500 -0.020 0.000 0.722 48 K HN 0.387 nan 8.250 nan 0.000 0.443 49 G N 3.135 111.910 108.800 -0.042 0.000 3.445 49 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 49 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 49 G C -0.998 173.868 174.900 -0.055 0.000 1.113 49 G CA -0.338 44.729 45.100 -0.054 0.000 0.974 49 G HN 0.335 nan 8.290 nan 0.000 0.492 50 E N 1.543 121.704 120.200 -0.065 0.000 2.392 50 E HA 0.462 4.812 4.350 -0.000 0.000 0.264 50 E C 0.844 177.416 176.600 -0.047 0.000 1.024 50 E CA 0.157 56.513 56.400 -0.074 0.000 0.903 50 E CB 1.322 30.950 29.700 -0.121 0.000 0.963 50 E HN 1.170 nan 8.360 nan 0.000 0.432 51 S N 1.481 117.162 115.700 -0.032 0.000 2.745 51 S HA 0.205 4.675 4.470 -0.000 0.000 0.292 51 S C 0.955 175.560 174.600 0.009 0.000 1.133 51 S CA -0.798 57.396 58.200 -0.010 0.000 0.998 51 S CB 2.126 65.325 63.200 -0.001 0.000 1.087 51 S HN 0.621 nan 8.310 nan 0.000 0.551 52 K N 0.639 121.052 120.400 0.022 0.000 2.063 52 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 52 K C 1.330 177.962 176.600 0.054 0.000 1.048 52 K CA 1.738 58.051 56.287 0.043 0.000 0.928 52 K CB -0.567 31.962 32.500 0.050 0.000 0.713 52 K HN 0.598 nan 8.250 nan 0.000 0.442 53 N N 1.250 119.979 118.700 0.049 0.000 2.166 53 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 53 N C 1.555 177.112 175.510 0.079 0.000 1.019 53 N CA 1.189 54.274 53.050 0.058 0.000 0.856 53 N CB -0.128 38.387 38.487 0.047 0.000 0.993 53 N HN 0.351 nan 8.380 nan 0.000 0.426 54 E N 0.389 120.632 120.200 0.072 0.000 2.047 54 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 54 E C 1.982 178.664 176.600 0.136 0.000 0.987 54 E CA 0.635 57.103 56.400 0.112 0.000 0.799 54 E CB -0.034 29.678 29.700 0.020 0.000 0.752 54 E HN 0.299 nan 8.360 nan 0.000 0.449 55 I N 0.220 120.819 120.570 0.049 0.000 2.179 55 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 55 I C 2.212 178.400 176.117 0.119 0.000 1.088 55 I CA 0.790 62.119 61.300 0.048 0.000 1.357 55 I CB -0.190 37.832 38.000 0.036 0.000 1.051 55 I HN 0.026 nan 8.210 nan 0.000 0.409 56 V N 1.030 121.009 119.914 0.107 0.000 2.287 56 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 56 V C 2.582 178.739 176.094 0.104 0.000 1.053 56 V CA 2.249 64.610 62.300 0.101 0.000 1.027 56 V CB -1.544 30.326 31.823 0.079 0.000 0.646 56 V HN 0.598 nan 8.190 nan 0.000 0.447 57 G N -0.878 107.995 108.800 0.121 0.000 2.446 57 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 57 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 57 G C 1.489 176.435 174.900 0.077 0.000 1.168 57 G CA 0.931 46.084 45.100 0.088 0.000 0.771 57 G HN 0.437 nan 8.290 nan 0.000 0.551 58 F N 1.760 121.695 119.950 -0.025 0.000 2.146 58 F HA 0.084 4.611 4.527 -0.000 0.000 0.298 58 F C 3.029 178.836 175.800 0.012 0.000 1.096 58 F CA 0.926 58.904 58.000 -0.037 0.000 1.275 58 F CB -0.365 38.547 39.000 -0.147 0.000 1.008 58 F HN 0.243 nan 8.300 nan 0.000 0.480 59 A N 0.113 123.054 122.820 0.202 0.000 1.877 59 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 59 A C 2.309 179.950 177.584 0.095 0.000 1.186 59 A CA 1.657 53.781 52.037 0.145 0.000 0.620 59 A CB -0.647 18.434 19.000 0.135 0.000 0.822 59 A HN 0.311 nan 8.150 nan 0.000 0.443 60 R N -0.565 119.973 120.500 0.063 0.000 2.096 60 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 60 R C 2.486 178.797 176.300 0.017 0.000 1.127 60 R CA 1.095 57.210 56.100 0.025 0.000 0.968 60 R CB -0.461 29.843 30.300 0.006 0.000 0.861 60 R HN 0.526 nan 8.270 nan 0.000 0.440 61 A N 1.180 124.002 122.820 0.003 0.000 1.865 61 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 61 A C 2.196 179.802 177.584 0.037 0.000 1.191 61 A CA 1.470 53.495 52.037 -0.019 0.000 0.623 61 A CB -0.466 18.470 19.000 -0.107 0.000 0.826 61 A HN 0.184 nan 8.150 nan 0.000 0.444 62 M N -1.304 118.348 119.600 0.088 0.000 2.108 62 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 62 M C 2.446 178.842 176.300 0.160 0.000 1.066 62 M CA 1.689 57.068 55.300 0.131 0.000 1.107 62 M CB -0.352 32.320 32.600 0.120 0.000 1.356 62 M HN 0.373 nan 8.290 nan 0.000 0.406 63 R N -0.053 120.518 120.500 0.119 0.000 2.083 63 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 63 R C 2.116 178.448 176.300 0.053 0.000 1.137 63 R CA 1.825 57.981 56.100 0.094 0.000 0.951 63 R CB -0.463 29.858 30.300 0.035 0.000 0.851 63 R HN 0.469 nan 8.270 nan 0.000 0.434 64 E N 0.771 120.989 120.200 0.030 0.000 2.153 64 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 64 E C 1.440 178.045 176.600 0.009 0.000 0.988 64 E CA 0.916 57.320 56.400 0.007 0.000 0.811 64 E CB 0.099 29.796 29.700 -0.005 0.000 0.746 64 E HN 0.314 nan 8.360 nan 0.000 0.466 65 L N 0.382 121.625 121.223 0.033 0.000 2.592 65 L HA 0.268 4.608 4.340 -0.000 0.000 0.227 65 L C 0.807 177.691 176.870 0.022 0.000 1.127 65 L CA -0.339 54.516 54.840 0.024 0.000 0.884 65 L CB 0.296 42.375 42.059 0.033 0.000 1.065 65 L HN 0.045 nan 8.230 nan 0.000 0.457 66 A N 0.482 123.324 122.820 0.036 0.000 2.322 66 A HA 0.492 4.812 4.320 -0.000 0.000 0.269 66 A C -0.071 177.448 177.584 -0.109 0.000 1.094 66 A CA -0.388 51.607 52.037 -0.069 0.000 0.807 66 A CB 0.242 19.178 19.000 -0.108 0.000 1.047 66 A HN 0.126 nan 8.150 nan 0.000 0.487 67 I N 1.844 122.316 120.570 -0.164 0.000 2.379 67 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 67 I C 0.181 176.303 176.117 0.008 0.000 1.063 67 I CA 0.175 61.406 61.300 -0.114 0.000 1.351 67 I CB 0.679 38.524 38.000 -0.258 0.000 1.410 67 I HN 0.623 nan 8.210 nan 0.000 0.505 68 K N 7.637 128.038 120.400 0.002 0.000 2.166 68 K HA 0.795 5.115 4.320 -0.000 0.000 0.245 68 K C -0.635 175.992 176.600 0.045 0.000 0.967 68 K CA -0.779 55.515 56.287 0.012 0.000 0.863 68 K CB 2.137 34.621 32.500 -0.027 0.000 1.107 68 K HN 0.518 nan 8.250 nan 0.000 0.436 69 I N -2.644 117.938 120.570 0.021 0.000 2.828 69 I HA 0.418 4.588 4.170 -0.000 0.000 0.302 69 I C -1.193 174.917 176.117 -0.012 0.000 1.101 69 I CA -0.858 60.456 61.300 0.025 0.000 1.031 69 I CB 2.301 40.322 38.000 0.034 0.000 1.231 69 I HN 0.527 nan 8.210 nan 0.000 0.427 70 D N 4.397 124.794 120.400 -0.005 0.000 2.392 70 D HA 0.458 5.098 4.640 -0.000 0.000 0.228 70 D C -0.786 175.510 176.300 -0.007 0.000 1.074 70 D CA -0.250 53.743 54.000 -0.011 0.000 0.838 70 D CB 1.872 42.669 40.800 -0.007 0.000 1.067 70 D HN 0.515 nan 8.370 nan 0.000 0.511 71 V N 5.621 125.528 119.914 -0.011 0.000 3.829 71 V HA 0.095 4.215 4.120 -0.000 0.000 0.578 71 V C -1.957 174.149 176.094 0.020 0.000 1.802 71 V CA -0.757 61.544 62.300 0.003 0.000 2.505 71 V CB 1.236 33.054 31.823 -0.009 0.000 1.157 71 V HN 0.398 nan 8.190 nan 0.000 0.649 72 P HA -0.159 nan 4.420 nan 0.000 0.218 72 P C 1.512 178.890 177.300 0.130 0.000 1.146 72 P CA 1.584 64.708 63.100 0.040 0.000 0.813 72 P CB 0.054 31.762 31.700 0.012 0.000 0.778 73 N N -0.513 118.262 118.700 0.126 0.000 2.453 73 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 73 N C 0.734 176.336 175.510 0.153 0.000 1.041 73 N CA 0.458 53.608 53.050 0.165 0.000 0.900 73 N CB -0.722 37.812 38.487 0.079 0.000 0.961 73 N HN 0.038 nan 8.380 nan 0.000 0.443 74 A N 1.081 123.976 122.820 0.125 0.000 2.346 74 A HA 0.530 4.850 4.320 -0.000 0.000 0.252 74 A C 0.083 177.772 177.584 0.175 0.000 1.089 74 A CA -0.534 51.561 52.037 0.098 0.000 0.797 74 A CB 0.365 19.389 19.000 0.040 0.000 1.047 74 A HN 0.347 nan 8.150 nan 0.000 0.494 75 I N -0.372 120.274 120.570 0.127 0.000 2.846 75 I HA 0.577 4.747 4.170 -0.000 0.000 0.307 75 I C -1.315 174.870 176.117 0.113 0.000 1.053 75 I CA -0.591 60.810 61.300 0.169 0.000 1.050 75 I CB 2.100 40.181 38.000 0.135 0.000 1.239 75 I HN 0.750 nan 8.210 nan 0.000 0.439 76 D N 2.636 123.111 120.400 0.124 0.000 2.581 76 D HA 0.531 5.171 4.640 -0.000 0.000 0.232 76 D C -1.160 175.198 176.300 0.096 0.000 1.143 76 D CA -0.033 54.026 54.000 0.098 0.000 0.881 76 D CB 2.334 43.194 40.800 0.101 0.000 1.500 76 D HN 0.640 nan 8.370 nan 0.000 0.458 77 T N -1.220 113.386 114.554 0.087 0.000 2.940 77 T HA 0.873 5.223 4.350 -0.000 0.000 0.288 77 T C -0.740 173.996 174.700 0.059 0.000 1.045 77 T CA -0.925 61.213 62.100 0.063 0.000 1.018 77 T CB 1.686 70.586 68.868 0.052 0.000 1.151 77 T HN 0.517 nan 8.240 nan 0.000 0.529 78 A N 0.952 123.789 122.820 0.028 0.000 2.569 78 A HA 0.786 5.106 4.320 -0.000 0.000 0.282 78 A C 0.752 178.334 177.584 -0.004 0.000 1.165 78 A CA -0.270 51.781 52.037 0.023 0.000 0.747 78 A CB 0.182 19.191 19.000 0.014 0.000 1.215 78 A HN 1.797 nan 8.150 nan 0.000 0.431 85 L N 0.468 121.727 121.223 0.060 0.000 4.914 85 L HA -0.218 4.122 4.340 -0.000 0.000 0.443 85 L C 1.779 178.661 176.870 0.020 0.000 1.095 85 L CA 2.937 57.798 54.840 0.035 0.000 0.975 85 L CB -0.688 41.400 42.059 0.049 0.000 1.914 85 L HN 2.467 nan 8.230 nan 0.000 0.837 86 G N -2.696 106.121 108.800 0.029 0.000 2.175 86 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 86 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 86 G C 0.498 175.411 174.900 0.022 0.000 0.982 86 G CA 0.593 45.704 45.100 0.017 0.000 0.641 86 G HN 0.818 nan 8.290 nan 0.000 0.527 87 T N 0.655 115.235 114.554 0.042 0.000 2.930 87 T HA 0.402 4.752 4.350 -0.000 0.000 0.306 87 T C 1.028 175.792 174.700 0.107 0.000 1.045 87 T CA 0.583 62.720 62.100 0.061 0.000 1.134 87 T CB 1.196 70.127 68.868 0.105 0.000 0.961 87 T HN 1.116 nan 8.240 nan 0.000 0.545 88 V N 5.216 125.207 119.914 0.128 0.000 3.032 88 V HA 0.059 4.179 4.120 -0.000 0.000 0.307 88 V C 1.014 177.185 176.094 0.129 0.000 1.097 88 V CA -0.320 62.050 62.300 0.116 0.000 1.191 88 V CB 0.684 32.580 31.823 0.122 0.000 0.964 88 V HN 0.894 nan 8.190 nan 0.000 0.494 89 N N 4.117 122.847 118.700 0.050 0.000 2.819 89 N HA 0.022 4.762 4.740 -0.000 0.000 0.284 89 N C 0.993 176.492 175.510 -0.020 0.000 1.196 89 N CA 0.503 53.566 53.050 0.022 0.000 1.114 89 N CB 0.673 39.159 38.487 -0.002 0.000 1.437 89 N HN 0.739 nan 8.380 nan 0.000 0.518 90 V N 0.153 120.034 119.914 -0.056 0.000 2.594 90 V HA -0.152 3.968 4.120 -0.000 0.000 0.253 90 V C 2.045 178.065 176.094 -0.125 0.000 1.069 90 V CA 1.248 63.442 62.300 -0.177 0.000 1.082 90 V CB -0.659 30.843 31.823 -0.535 0.000 0.680 90 V HN 0.330 nan 8.190 nan 0.000 0.469 91 S N 0.709 116.365 115.700 -0.074 0.000 2.382 91 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 91 S C 2.022 176.635 174.600 0.022 0.000 1.027 91 S CA 2.071 60.257 58.200 -0.023 0.000 0.991 91 S CB -0.588 62.617 63.200 0.009 0.000 0.823 91 S HN 0.772 nan 8.310 nan 0.000 0.469 92 T N 2.215 116.777 114.554 0.013 0.000 2.737 92 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 92 T C 2.193 176.904 174.700 0.019 0.000 1.038 92 T CA 1.180 63.294 62.100 0.024 0.000 1.144 92 T CB -0.482 68.366 68.868 -0.033 0.000 0.866 92 T HN 0.452 nan 8.240 nan 0.000 0.434 93 A N 0.957 123.769 122.820 -0.013 0.000 1.877 93 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 93 A C 2.569 180.219 177.584 0.110 0.000 1.186 93 A CA 2.098 54.163 52.037 0.046 0.000 0.620 93 A CB -1.127 17.854 19.000 -0.032 0.000 0.822 93 A HN 0.434 nan 8.150 nan 0.000 0.443 94 S N -0.413 115.305 115.700 0.030 0.000 2.370 94 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 94 S C 2.162 176.789 174.600 0.047 0.000 1.033 94 S CA 1.570 59.778 58.200 0.013 0.000 1.011 94 S CB -0.487 62.692 63.200 -0.035 0.000 0.852 94 S HN 0.842 nan 8.310 nan 0.000 0.457 95 A N 1.000 123.876 122.820 0.093 0.000 1.978 95 A HA -0.029 4.290 4.320 -0.000 0.000 0.220 95 A C 2.037 179.721 177.584 0.167 0.000 1.170 95 A CA 1.451 53.593 52.037 0.176 0.000 0.636 95 A CB -0.668 18.512 19.000 0.301 0.000 0.810 95 A HN 0.644 nan 8.150 nan 0.000 0.448 96 I N -0.174 120.432 120.570 0.060 0.000 2.193 96 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 96 I C 2.285 178.356 176.117 -0.077 0.000 1.084 96 I CA 0.981 62.242 61.300 -0.065 0.000 1.365 96 I CB -0.374 37.607 38.000 -0.031 0.000 1.064 96 I HN 0.288 nan 8.210 nan 0.000 0.410 97 L N 0.342 121.516 121.223 -0.082 0.000 2.042 97 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 97 L C 2.563 179.363 176.870 -0.117 0.000 1.076 97 L CA 1.537 56.283 54.840 -0.156 0.000 0.749 97 L CB -0.927 41.038 42.059 -0.158 0.000 0.893 97 L HN 0.311 nan 8.230 nan 0.000 0.432 98 L N 0.221 121.416 121.223 -0.047 0.000 2.191 98 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 98 L C 2.835 179.710 176.870 0.009 0.000 1.103 98 L CA 1.328 56.155 54.840 -0.021 0.000 0.769 98 L CB -0.544 41.532 42.059 0.028 0.000 0.908 98 L HN 0.385 nan 8.230 nan 0.000 0.438 99 S N -0.626 115.105 115.700 0.052 0.000 2.474 99 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 99 S C 1.839 176.452 174.600 0.021 0.000 0.997 99 S CA 0.493 58.746 58.200 0.089 0.000 0.949 99 S CB -0.306 63.001 63.200 0.178 0.000 0.766 99 S HN 0.209 nan 8.310 nan 0.000 0.517 100 L N 1.740 122.941 121.223 -0.037 0.000 2.291 100 L HA 0.164 4.504 4.340 -0.000 0.000 0.214 100 L C 2.135 178.980 176.870 -0.042 0.000 1.120 100 L CA 1.097 55.902 54.840 -0.059 0.000 0.799 100 L CB -0.426 41.564 42.059 -0.116 0.000 0.925 100 L HN 0.595 nan 8.230 nan 0.000 0.446 101 V N -5.230 114.660 119.914 -0.041 0.000 3.398 101 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 101 V C 0.351 176.443 176.094 -0.004 0.000 1.496 101 V CA -0.380 61.913 62.300 -0.013 0.000 1.044 101 V CB 0.185 32.001 31.823 -0.011 0.000 0.880 101 V HN 0.419 nan 8.190 nan 0.000 0.443 102 N N 0.931 119.630 118.700 -0.003 0.000 2.815 102 N HA 0.312 5.052 4.740 -0.000 0.000 0.253 102 N C -3.463 172.059 175.510 0.020 0.000 1.202 102 N CA -0.774 52.271 53.050 -0.008 0.000 0.925 102 N CB 3.046 41.509 38.487 -0.040 0.000 1.622 102 N HN -0.029 nan 8.380 nan 0.000 0.497 103 P HA 0.103 nan 4.420 nan 0.000 0.268 103 P C -0.700 176.623 177.300 0.039 0.000 1.205 103 P CA -0.119 63.003 63.100 0.037 0.000 0.771 103 P CB 0.927 32.644 31.700 0.027 0.000 0.858 104 V N 2.610 122.550 119.914 0.043 0.000 2.540 104 V HA 0.585 4.705 4.120 -0.000 0.000 0.302 104 V C 0.200 176.209 176.094 -0.142 0.000 1.035 104 V CA -0.701 61.606 62.300 0.013 0.000 0.873 104 V CB 1.757 33.661 31.823 0.134 0.000 0.992 104 V HN 0.691 nan 8.190 nan 0.000 0.428 105 A N 3.975 126.717 122.820 -0.130 0.000 2.586 105 A HA 0.637 4.957 4.320 -0.000 0.000 0.320 105 A C -0.321 177.157 177.584 -0.177 0.000 1.281 105 A CA -0.687 51.226 52.037 -0.206 0.000 0.775 105 A CB 0.443 19.359 19.000 -0.140 0.000 1.122 105 A HN 0.692 nan 8.150 nan 0.000 0.470 106 K N 2.046 122.289 120.400 -0.261 0.000 2.338 106 K HA 0.113 4.433 4.320 -0.000 0.000 0.290 106 K C -0.170 176.351 176.600 -0.132 0.000 1.069 106 K CA 0.244 56.487 56.287 -0.074 0.000 0.941 106 K CB -0.395 32.144 32.500 0.065 0.000 1.023 106 K HN 0.754 nan 8.250 nan 0.000 0.477 107 H N 2.744 121.714 119.070 -0.167 0.000 2.562 107 H HA 0.522 5.078 4.556 -0.000 0.000 0.314 107 H C -0.205 175.070 175.328 -0.087 0.000 1.079 107 H CA -0.390 55.524 56.048 -0.223 0.000 1.349 107 H CB 0.861 30.582 29.762 -0.068 0.000 1.432 107 H HN 0.831 nan 8.280 nan 0.000 0.479 108 G N 3.485 112.124 108.800 -0.268 0.000 2.663 108 G HA2 0.178 4.138 3.960 -0.000 0.000 0.299 108 G HA3 0.178 4.138 3.960 -0.000 0.000 0.299 108 G C -1.714 173.366 174.900 0.299 0.000 1.372 108 G CA -0.701 44.473 45.100 0.123 0.000 0.781 108 G HN 0.657 nan 8.290 nan 0.000 0.491 109 N N -1.296 117.653 118.700 0.416 0.000 3.106 109 N HA 0.406 5.146 4.740 -0.000 0.000 0.253 109 N C -0.725 175.012 175.510 0.379 0.000 1.506 109 N CA -0.738 52.611 53.050 0.498 0.000 0.876 109 N CB 1.851 40.491 38.487 0.255 0.000 1.452 109 N HN 0.542 nan 8.380 nan 0.000 0.542 110 R N 0.087 120.822 120.500 0.392 0.000 2.577 110 R HA 0.717 5.057 4.340 -0.000 0.000 0.269 110 R C -0.363 176.030 176.300 0.155 0.000 1.084 110 R CA -0.589 55.642 56.100 0.218 0.000 1.163 110 R CB 0.620 31.056 30.300 0.226 0.000 1.100 110 R HN 0.566 nan 8.270 nan 0.000 0.547 111 A N 0.863 123.745 122.820 0.103 0.000 2.312 111 A HA 0.358 4.678 4.320 -0.000 0.000 0.328 111 A C 0.600 178.225 177.584 0.068 0.000 1.158 111 A CA -0.705 51.380 52.037 0.081 0.000 0.821 111 A CB 1.314 20.352 19.000 0.063 0.000 1.170 111 A HN 0.530 nan 8.150 nan 0.000 0.490 112 V N 1.408 121.357 119.914 0.058 0.000 3.647 112 V HA 0.030 4.150 4.120 -0.000 0.000 0.279 112 V C 1.020 177.134 176.094 0.033 0.000 1.314 112 V CA 1.285 63.613 62.300 0.046 0.000 1.125 112 V CB -0.206 31.642 31.823 0.042 0.000 0.907 112 V HN 0.905 nan 8.190 nan 0.000 0.434 113 S N 0.964 116.684 115.700 0.032 0.000 2.252 113 S HA 0.572 5.042 4.470 -0.000 0.000 0.180 113 S C 0.635 175.248 174.600 0.022 0.000 1.534 113 S CA 0.027 58.240 58.200 0.022 0.000 1.141 113 S CB 0.482 63.692 63.200 0.017 0.000 1.122 113 S HN 1.015 nan 8.310 nan 0.000 0.475 114 G N 2.800 111.612 108.800 0.020 0.000 2.381 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.281 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.281 114 G C 0.021 174.931 174.900 0.017 0.000 0.984 114 G CA -0.006 45.103 45.100 0.016 0.000 1.339 114 G HN 0.885 nan 8.290 nan 0.000 0.485 115 K N -0.667 119.745 120.400 0.021 0.000 4.753 115 K HA -0.242 4.078 4.320 -0.000 0.000 0.281 115 K C 1.313 177.921 176.600 0.013 0.000 0.743 115 K CA 1.084 57.381 56.287 0.017 0.000 0.788 115 K CB -0.987 31.516 32.500 0.005 0.000 1.953 115 K HN 1.146 nan 8.250 nan 0.000 0.400 116 S N -0.833 114.882 115.700 0.025 0.000 2.780 116 S HA 0.153 4.623 4.470 -0.000 0.000 0.248 116 S C 0.712 175.335 174.600 0.038 0.000 1.036 116 S CA -0.239 57.978 58.200 0.028 0.000 1.061 116 S CB 1.189 64.412 63.200 0.039 0.000 1.037 116 S HN 0.477 nan 8.310 nan 0.000 0.584 117 G N 1.718 110.543 108.800 0.042 0.000 2.448 117 G HA2 0.435 4.395 3.960 -0.000 0.000 0.285 117 G HA3 0.435 4.395 3.960 -0.000 0.000 0.285 117 G C 0.839 175.754 174.900 0.024 0.000 1.176 117 G CA -0.039 45.099 45.100 0.062 0.000 0.852 117 G HN 0.323 nan 8.290 nan 0.000 0.530 118 S N 0.884 116.613 115.700 0.048 0.000 2.400 118 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 118 S C 2.531 176.988 174.600 -0.238 0.000 1.025 118 S CA 1.450 59.632 58.200 -0.030 0.000 0.993 118 S CB -0.391 62.866 63.200 0.095 0.000 0.808 118 S HN 0.967 nan 8.310 nan 0.000 0.478 119 A N 2.712 125.437 122.820 -0.159 0.000 1.902 119 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 119 A C 2.011 179.415 177.584 -0.300 0.000 1.181 119 A CA 1.689 53.487 52.037 -0.398 0.000 0.623 119 A CB -0.844 18.100 19.000 -0.094 0.000 0.818 119 A HN 0.537 nan 8.150 nan 0.000 0.443 120 D N -0.150 120.166 120.400 -0.140 0.000 2.097 120 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 120 D C 2.120 178.349 176.300 -0.118 0.000 0.989 120 D CA 1.645 55.586 54.000 -0.099 0.000 0.827 120 D CB -0.460 40.318 40.800 -0.037 0.000 0.966 120 D HN 0.257 nan 8.370 nan 0.000 0.456 121 V N 1.477 121.315 119.914 -0.127 0.000 2.307 121 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 121 V C 2.727 178.725 176.094 -0.160 0.000 1.045 121 V CA 1.060 63.285 62.300 -0.125 0.000 1.024 121 V CB -0.510 31.247 31.823 -0.111 0.000 0.651 121 V HN 0.160 nan 8.190 nan 0.000 0.449 122 L N -0.129 120.944 121.223 -0.250 0.000 2.046 122 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 122 L C 2.616 179.413 176.870 -0.121 0.000 1.077 122 L CA 2.032 56.715 54.840 -0.263 0.000 0.747 122 L CB -0.553 41.176 42.059 -0.549 0.000 0.896 122 L HN 0.435 nan 8.230 nan 0.000 0.432 123 E N 0.364 120.477 120.200 -0.144 0.000 2.077 123 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 123 E C 2.194 178.763 176.600 -0.052 0.000 0.989 123 E CA 1.249 57.603 56.400 -0.077 0.000 0.800 123 E CB -0.025 29.611 29.700 -0.107 0.000 0.746 123 E HN 0.458 nan 8.360 nan 0.000 0.452 124 A N 0.469 123.249 122.820 -0.066 0.000 2.019 124 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 124 A C 1.935 179.491 177.584 -0.046 0.000 1.164 124 A CA 0.798 52.804 52.037 -0.052 0.000 0.644 124 A CB -0.269 18.696 19.000 -0.058 0.000 0.805 124 A HN 0.298 nan 8.150 nan 0.000 0.449 125 L N -1.481 119.713 121.223 -0.050 0.000 2.478 125 L HA 0.184 4.524 4.340 -0.000 0.000 0.223 125 L C 1.781 178.650 176.870 -0.003 0.000 1.140 125 L CA 1.342 56.160 54.840 -0.037 0.000 0.842 125 L CB -0.698 41.328 42.059 -0.055 0.000 0.953 125 L HN 0.684 nan 8.230 nan 0.000 0.452 126 G N -2.301 106.503 108.800 0.006 0.000 2.163 126 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.213 126 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.213 126 G C 0.231 175.151 174.900 0.034 0.000 0.991 126 G CA -0.002 45.104 45.100 0.010 0.000 0.653 126 G HN 0.266 nan 8.290 nan 0.000 0.518 127 Y N 1.722 121.981 120.300 -0.068 0.000 2.346 127 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 127 Y C 0.545 176.414 175.900 -0.051 0.000 1.178 127 Y CA -0.479 57.592 58.100 -0.049 0.000 1.331 127 Y CB 0.777 39.200 38.460 -0.063 0.000 1.253 127 Y HN 0.124 nan 8.280 nan 0.000 0.529 128 N N 7.026 125.476 118.700 -0.417 0.000 2.469 128 N HA 0.034 4.774 4.740 -0.000 0.000 0.239 128 N C 0.836 176.304 175.510 -0.070 0.000 1.053 128 N CA -0.080 52.841 53.050 -0.214 0.000 0.937 128 N CB 0.211 38.558 38.487 -0.233 0.000 1.163 128 N HN 0.895 nan 8.380 nan 0.000 0.509 129 I N 0.860 121.506 120.570 0.126 0.000 2.916 129 I HA 0.073 4.243 4.170 -0.000 0.000 0.267 129 I C 0.266 176.548 176.117 0.274 0.000 1.263 129 I CA 0.672 62.138 61.300 0.277 0.000 1.471 129 I CB 0.033 37.969 38.000 -0.107 0.000 1.089 129 I HN 0.297 nan 8.210 nan 0.000 0.468 130 I N 3.104 123.733 120.570 0.097 0.000 2.291 130 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 130 I C -0.798 175.240 176.117 -0.132 0.000 1.050 130 I CA -0.414 60.859 61.300 -0.045 0.000 1.245 130 I CB 1.275 39.209 38.000 -0.109 0.000 1.405 130 I HN -0.089 nan 8.210 nan 0.000 0.478 131 V N 8.512 128.371 119.914 -0.091 0.000 2.349 131 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 131 V C -2.269 173.865 176.094 0.067 0.000 1.014 131 V CA -1.878 60.438 62.300 0.027 0.000 0.826 131 V CB 1.325 33.265 31.823 0.195 0.000 1.009 131 V HN 0.537 nan 8.190 nan 0.000 0.431 132 P HA 0.122 nan 4.420 nan 0.000 0.266 132 P C -1.686 175.744 177.300 0.216 0.000 1.195 132 P CA -1.039 62.161 63.100 0.167 0.000 0.768 132 P CB 0.321 32.086 31.700 0.108 0.000 0.838 133 P HA -0.288 nan 4.420 nan 0.000 0.218 133 P C 1.245 178.632 177.300 0.145 0.000 1.154 133 P CA 1.896 65.137 63.100 0.234 0.000 0.872 133 P CB -0.099 31.693 31.700 0.153 0.000 0.790 134 E N 0.531 120.790 120.200 0.099 0.000 2.072 134 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 134 E C 2.186 178.828 176.600 0.070 0.000 0.985 134 E CA 1.171 57.612 56.400 0.069 0.000 0.801 134 E CB -0.913 28.817 29.700 0.050 0.000 0.750 134 E HN 0.112 nan 8.360 nan 0.000 0.452 135 R N 1.628 122.175 120.500 0.078 0.000 2.115 135 R HA 0.066 4.406 4.340 -0.000 0.000 0.226 135 R C 2.314 178.665 176.300 0.086 0.000 1.100 135 R CA 1.700 57.841 56.100 0.068 0.000 0.980 135 R CB -0.936 29.397 30.300 0.056 0.000 0.875 135 R HN 0.244 nan 8.270 nan 0.000 0.445 136 A N 0.905 123.797 122.820 0.120 0.000 1.902 136 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 136 A C 1.931 179.561 177.584 0.076 0.000 1.181 136 A CA 1.838 53.947 52.037 0.119 0.000 0.623 136 A CB -0.410 18.692 19.000 0.169 0.000 0.818 136 A HN 0.422 nan 8.150 nan 0.000 0.443 137 K N -0.535 119.908 120.400 0.071 0.000 2.097 137 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 137 K C 2.088 178.716 176.600 0.048 0.000 1.049 137 K CA 1.471 57.787 56.287 0.049 0.000 0.933 137 K CB -0.136 32.391 32.500 0.046 0.000 0.717 137 K HN 0.663 nan 8.250 nan 0.000 0.442 138 E N 1.063 121.295 120.200 0.053 0.000 2.072 138 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 138 E C 1.976 178.612 176.600 0.059 0.000 0.985 138 E CA 0.758 57.187 56.400 0.049 0.000 0.801 138 E CB 0.063 29.789 29.700 0.044 0.000 0.750 138 E HN 0.210 nan 8.360 nan 0.000 0.452 139 L N 0.208 121.476 121.223 0.075 0.000 2.083 139 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 139 L C 2.418 179.355 176.870 0.112 0.000 1.083 139 L CA 0.565 55.467 54.840 0.104 0.000 0.752 139 L CB -0.276 41.868 42.059 0.142 0.000 0.899 139 L HN 0.099 nan 8.230 nan 0.000 0.433 140 V N -0.119 119.844 119.914 0.081 0.000 2.307 140 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 140 V C 2.198 178.329 176.094 0.061 0.000 1.045 140 V CA 1.682 64.021 62.300 0.065 0.000 1.024 140 V CB -0.635 31.203 31.823 0.026 0.000 0.651 140 V HN 0.483 nan 8.190 nan 0.000 0.449 141 N N 0.302 119.032 118.700 0.050 0.000 2.166 141 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 141 N C 1.804 177.341 175.510 0.045 0.000 1.019 141 N CA 1.111 54.186 53.050 0.041 0.000 0.856 141 N CB -0.216 38.291 38.487 0.034 0.000 0.993 141 N HN 0.423 nan 8.380 nan 0.000 0.426 142 K N 0.242 120.674 120.400 0.053 0.000 2.021 142 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 142 K C 1.939 178.576 176.600 0.062 0.000 1.047 142 K CA 1.447 57.765 56.287 0.052 0.000 0.943 142 K CB -0.793 31.737 32.500 0.051 0.000 0.725 142 K HN 0.402 nan 8.250 nan 0.000 0.439 143 T N -2.786 111.822 114.554 0.090 0.000 3.054 143 T HA 0.165 4.515 4.350 -0.000 0.000 0.255 143 T C 0.526 175.306 174.700 0.133 0.000 1.035 143 T CA -0.035 62.129 62.100 0.107 0.000 0.941 143 T CB -0.178 68.774 68.868 0.140 0.000 1.026 143 T HN 0.319 nan 8.240 nan 0.000 0.533 144 N N -0.473 118.301 118.700 0.123 0.000 2.850 144 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 144 N C -0.863 174.770 175.510 0.204 0.000 1.060 144 N CA 0.464 53.587 53.050 0.122 0.000 0.825 144 N CB -0.807 37.735 38.487 0.092 0.000 1.132 144 N HN 0.620 nan 8.380 nan 0.000 0.564 145 F N 0.239 120.224 119.950 0.059 0.000 2.608 145 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 145 F C -1.363 174.509 175.800 0.121 0.000 1.103 145 F CA -0.584 57.460 58.000 0.074 0.000 0.954 145 F CB 1.878 40.919 39.000 0.067 0.000 1.267 145 F HN -0.239 nan 8.300 nan 0.000 0.444 146 V N 6.491 125.976 119.914 -0.715 0.000 3.023 146 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 146 V C -2.125 173.633 176.094 -0.559 0.000 1.324 146 V CA -0.694 61.410 62.300 -0.328 0.000 0.979 146 V CB 2.012 33.794 31.823 -0.068 0.000 1.093 146 V HN 0.693 nan 8.190 nan 0.000 0.434 147 F N 6.625 126.396 119.950 -0.299 0.000 2.420 147 F HA 0.728 5.255 4.527 -0.000 0.000 0.342 147 F C -0.629 175.161 175.800 -0.017 0.000 1.113 147 F CA -0.762 57.109 58.000 -0.215 0.000 1.059 147 F CB 1.382 40.288 39.000 -0.156 0.000 1.128 147 F HN 0.408 nan 8.300 nan 0.000 0.475 148 L N 8.391 129.165 121.223 -0.748 0.000 2.313 148 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 148 L C -0.461 176.135 176.870 -0.458 0.000 1.028 148 L CA -0.518 53.950 54.840 -0.621 0.000 0.871 148 L CB 0.635 42.208 42.059 -0.810 0.000 1.242 148 L HN 0.628 nan 8.230 nan 0.000 0.434 149 F N 2.553 122.367 119.950 -0.227 0.000 2.538 149 F HA 0.055 4.582 4.527 -0.000 0.000 0.382 149 F C 1.545 177.532 175.800 0.312 0.000 1.069 149 F CA -0.433 57.615 58.000 0.080 0.000 1.138 149 F CB 1.217 40.439 39.000 0.370 0.000 1.068 149 F HN 0.695 nan 8.300 nan 0.000 0.556 150 A N 4.737 127.737 122.820 0.300 0.000 1.917 150 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 150 A C 1.854 179.442 177.584 0.005 0.000 1.182 150 A CA 1.783 53.987 52.037 0.278 0.000 0.633 150 A CB -0.551 18.559 19.000 0.185 0.000 0.819 150 A HN 0.893 nan 8.150 nan 0.000 0.448 151 Q N -2.871 116.619 119.800 -0.516 0.000 2.515 151 Q HA -0.082 4.258 4.340 -0.000 0.000 0.212 151 Q C 1.407 177.217 176.000 -0.316 0.000 0.970 151 Q CA 1.091 56.596 55.803 -0.496 0.000 0.941 151 Q CB -0.113 28.176 28.738 -0.748 0.000 0.998 151 Q HN 0.888 nan 8.270 nan 0.000 0.518 152 Y N -1.725 118.368 120.300 -0.344 0.000 2.609 152 Y HA 0.017 4.567 4.550 -0.000 0.000 0.281 152 Y C 1.006 176.760 175.900 -0.243 0.000 1.132 152 Y CA 0.336 58.324 58.100 -0.188 0.000 1.264 152 Y CB 0.373 38.828 38.460 -0.009 0.000 1.325 152 Y HN -0.053 nan 8.280 nan 0.000 0.514 153 Y N -0.619 119.625 120.300 -0.093 0.000 2.544 153 Y HA 0.066 4.616 4.550 -0.000 0.000 0.286 153 Y C 0.591 176.209 175.900 -0.470 0.000 1.141 153 Y CA 0.887 58.826 58.100 -0.268 0.000 1.299 153 Y CB 0.126 38.448 38.460 -0.230 0.000 1.030 153 Y HN 0.106 nan 8.280 nan 0.000 0.543 154 H N 0.204 119.279 119.070 0.008 0.000 2.471 154 H HA 0.200 4.756 4.556 -0.000 0.000 0.234 154 H C -1.794 173.482 175.328 -0.087 0.000 1.388 154 H CA -1.666 54.372 56.048 -0.017 0.000 1.198 154 H CB 0.472 30.260 29.762 0.044 0.000 1.714 154 H HN 0.201 nan 8.280 nan 0.000 0.536 155 P HA -0.135 nan 4.420 nan 0.000 0.218 155 P C 1.446 178.705 177.300 -0.069 0.000 1.148 155 P CA 1.037 64.066 63.100 -0.119 0.000 0.822 155 P CB 0.355 31.936 31.700 -0.199 0.000 0.784 156 A N -0.429 122.366 122.820 -0.041 0.000 2.067 156 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 156 A C 2.140 179.697 177.584 -0.044 0.000 1.158 156 A CA 1.138 53.154 52.037 -0.035 0.000 0.661 156 A CB -1.168 17.821 19.000 -0.018 0.000 0.801 156 A HN 0.025 nan 8.150 nan 0.000 0.452 157 M N 0.466 120.043 119.600 -0.039 0.000 2.539 157 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 157 M C 1.895 178.126 176.300 -0.116 0.000 1.069 157 M CA 1.599 56.837 55.300 -0.105 0.000 1.081 157 M CB -0.918 31.624 32.600 -0.096 0.000 1.412 157 M HN 0.738 nan 8.290 nan 0.000 0.482 158 K N -0.775 119.577 120.400 -0.079 0.000 2.362 158 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 158 K C 1.084 177.645 176.600 -0.064 0.000 1.046 158 K CA 1.016 57.263 56.287 -0.068 0.000 0.952 158 K CB -0.347 32.122 32.500 -0.052 0.000 0.753 158 K HN 0.227 nan 8.250 nan 0.000 0.466 159 N N 0.973 119.633 118.700 -0.066 0.000 2.573 159 N HA -0.053 4.687 4.740 -0.000 0.000 0.187 159 N C 0.926 176.400 175.510 -0.061 0.000 1.107 159 N CA 0.899 53.918 53.050 -0.051 0.000 0.918 159 N CB 0.450 38.913 38.487 -0.040 0.000 0.966 159 N HN 0.146 nan 8.380 nan 0.000 0.448 160 V N -0.711 119.138 119.914 -0.108 0.000 3.432 160 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 160 V C 1.934 177.961 176.094 -0.112 0.000 1.464 160 V CA 0.282 62.505 62.300 -0.129 0.000 1.046 160 V CB 0.310 31.956 31.823 -0.295 0.000 0.887 160 V HN 0.080 nan 8.190 nan 0.000 0.441 161 A N 1.201 123.966 122.820 -0.091 0.000 1.883 161 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 161 A C 2.061 179.628 177.584 -0.028 0.000 1.186 161 A CA 2.476 54.477 52.037 -0.060 0.000 0.624 161 A CB -0.770 18.203 19.000 -0.045 0.000 0.822 161 A HN 0.616 nan 8.150 nan 0.000 0.444 162 N N -0.248 118.440 118.700 -0.019 0.000 2.069 162 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 162 N C 1.718 177.230 175.510 0.004 0.000 1.031 162 N CA 1.772 54.820 53.050 -0.004 0.000 0.852 162 N CB -0.127 38.359 38.487 -0.001 0.000 1.018 162 N HN 0.234 nan 8.380 nan 0.000 0.423 163 V N 1.739 121.656 119.914 0.005 0.000 2.255 163 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 163 V C 2.514 178.624 176.094 0.027 0.000 1.051 163 V CA 1.600 63.913 62.300 0.022 0.000 1.018 163 V CB -0.603 31.242 31.823 0.036 0.000 0.641 163 V HN 0.352 nan 8.190 nan 0.000 0.445 164 R N -0.032 120.479 120.500 0.018 0.000 2.091 164 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 164 R C 2.443 178.759 176.300 0.025 0.000 1.136 164 R CA 1.807 57.925 56.100 0.029 0.000 0.959 164 R CB -0.397 29.907 30.300 0.007 0.000 0.856 164 R HN 0.496 nan 8.270 nan 0.000 0.437 165 K N 0.220 120.629 120.400 0.015 0.000 2.025 165 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 165 K C 1.900 178.512 176.600 0.019 0.000 1.049 165 K CA 1.810 58.107 56.287 0.017 0.000 0.933 165 K CB 0.001 32.509 32.500 0.014 0.000 0.714 165 K HN 0.035 nan 8.250 nan 0.000 0.438 166 T N 1.978 116.542 114.554 0.018 0.000 2.788 166 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 166 T C 1.770 176.482 174.700 0.020 0.000 1.044 166 T CA 1.207 63.318 62.100 0.018 0.000 1.139 166 T CB -0.123 68.755 68.868 0.017 0.000 0.867 166 T HN 0.159 nan 8.240 nan 0.000 0.454 167 L N 0.474 121.712 121.223 0.025 0.000 2.046 167 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 167 L C 2.193 179.076 176.870 0.022 0.000 1.077 167 L CA 1.217 56.073 54.840 0.027 0.000 0.747 167 L CB -0.987 41.094 42.059 0.037 0.000 0.896 167 L HN 0.549 nan 8.230 nan 0.000 0.432 168 G N 0.874 109.687 108.800 0.022 0.000 2.198 168 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 168 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 168 G C 0.096 175.004 174.900 0.014 0.000 1.025 168 G CA 0.697 45.807 45.100 0.017 0.000 0.769 168 G HN 0.533 nan 8.290 nan 0.000 0.507 169 I N -4.562 116.020 120.570 0.020 0.000 3.074 169 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 169 I C 0.052 176.184 176.117 0.026 0.000 1.153 169 I CA -2.008 59.301 61.300 0.015 0.000 0.993 169 I CB 1.410 39.419 38.000 0.014 0.000 1.237 169 I HN -0.058 nan 8.210 nan 0.000 0.443 170 R N 1.545 122.056 120.500 0.019 0.000 2.490 170 R HA 0.557 4.897 4.340 -0.000 0.000 0.280 170 R C -0.079 176.243 176.300 0.037 0.000 1.077 170 R CA -0.035 56.083 56.100 0.031 0.000 1.065 170 R CB 1.231 31.541 30.300 0.018 0.000 1.003 170 R HN 0.902 nan 8.270 nan 0.000 0.470 171 T N -1.849 112.736 114.554 0.053 0.000 2.693 171 T HA 0.274 4.624 4.350 -0.000 0.000 0.278 171 T C 1.141 175.821 174.700 -0.034 0.000 0.994 171 T CA -0.943 61.171 62.100 0.024 0.000 1.033 171 T CB 0.670 69.590 68.868 0.087 0.000 1.342 171 T HN 0.559 nan 8.240 nan 0.000 0.538 172 I N -0.380 120.074 120.570 -0.194 0.000 2.335 172 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 172 I C 1.799 177.741 176.117 -0.291 0.000 1.129 172 I CA 1.477 62.562 61.300 -0.359 0.000 1.402 172 I CB -0.233 37.298 38.000 -0.783 0.000 1.069 172 I HN 0.661 nan 8.210 nan 0.000 0.424 173 F N 0.920 120.827 119.950 -0.071 0.000 2.333 173 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 173 F C 2.205 178.004 175.800 -0.000 0.000 1.083 173 F CA 0.981 58.979 58.000 -0.004 0.000 1.395 173 F CB -0.553 38.464 39.000 0.029 0.000 1.056 173 F HN 0.188 nan 8.300 nan 0.000 0.529 174 N N 0.871 119.663 118.700 0.154 0.000 2.512 174 N HA -0.049 4.691 4.740 -0.000 0.000 0.183 174 N C 1.536 177.087 175.510 0.068 0.000 1.073 174 N CA 1.154 54.268 53.050 0.107 0.000 0.911 174 N CB -0.003 38.536 38.487 0.088 0.000 0.964 174 N HN 0.453 nan 8.380 nan 0.000 0.447 175 I N -3.035 117.551 120.570 0.026 0.000 4.025 175 I HA 0.210 4.380 4.170 -0.000 0.000 0.336 175 I C 0.890 177.017 176.117 0.016 0.000 1.390 175 I CA 0.026 61.316 61.300 -0.015 0.000 1.099 175 I CB -0.047 37.893 38.000 -0.100 0.000 1.049 175 I HN -0.145 nan 8.210 nan 0.000 0.394 176 L N 1.037 122.295 121.223 0.058 0.000 2.554 176 L HA 0.368 4.708 4.340 -0.000 0.000 0.225 176 L C 2.518 179.461 176.870 0.122 0.000 1.104 176 L CA 0.683 55.580 54.840 0.095 0.000 0.866 176 L CB -0.150 41.985 42.059 0.127 0.000 1.047 176 L HN 0.370 nan 8.230 nan 0.000 0.468 177 G N 2.197 111.058 108.800 0.101 0.000 2.514 177 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 177 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 177 G C -0.512 174.503 174.900 0.192 0.000 1.198 177 G CA 0.937 46.099 45.100 0.103 0.000 0.780 177 G HN 0.279 nan 8.290 nan 0.000 0.565 178 P HA 0.040 nan 4.420 nan 0.000 0.239 178 P C 1.236 178.660 177.300 0.206 0.000 1.184 178 P CA 0.714 63.906 63.100 0.153 0.000 0.760 178 P CB -0.045 31.689 31.700 0.057 0.000 0.884 179 L N -0.402 120.955 121.223 0.224 0.000 2.640 179 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 179 L C 1.077 178.107 176.870 0.267 0.000 1.123 179 L CA 0.621 55.649 54.840 0.313 0.000 0.900 179 L CB -0.244 41.957 42.059 0.237 0.000 1.146 179 L HN 0.016 nan 8.230 nan 0.000 0.484 180 T N -4.649 110.048 114.554 0.238 0.000 3.415 180 T HA 0.141 4.491 4.350 -0.000 0.000 0.282 180 T C 0.178 174.914 174.700 0.059 0.000 1.007 180 T CA -0.553 61.651 62.100 0.174 0.000 0.958 180 T CB -0.519 68.439 68.868 0.149 0.000 1.171 180 T HN 0.021 nan 8.240 nan 0.000 0.500 181 N N 2.835 121.543 118.700 0.013 0.000 2.411 181 N HA 0.124 4.864 4.740 -0.000 0.000 0.265 181 N C -1.626 173.732 175.510 -0.253 0.000 1.266 181 N CA -1.227 51.702 53.050 -0.201 0.000 0.889 181 N CB 0.899 39.379 38.487 -0.012 0.000 1.069 181 N HN 0.047 nan 8.380 nan 0.000 0.476 182 P HA -0.051 nan 4.420 nan 0.000 0.225 182 P C 0.024 177.200 177.300 -0.207 0.000 1.148 182 P CA 0.778 63.693 63.100 -0.310 0.000 0.779 182 P CB 0.271 31.708 31.700 -0.439 0.000 0.780 183 A N -0.815 121.880 122.820 -0.209 0.000 2.275 183 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 183 A C 0.907 178.440 177.584 -0.085 0.000 1.201 183 A CA 0.353 52.311 52.037 -0.132 0.000 0.843 183 A CB -1.093 17.827 19.000 -0.134 0.000 0.873 183 A HN 0.131 nan 8.150 nan 0.000 0.492 184 N N -1.653 116.990 118.700 -0.094 0.000 2.754 184 N HA -0.183 4.556 4.740 -0.000 0.000 0.248 184 N C 0.035 175.506 175.510 -0.064 0.000 1.093 184 N CA 0.806 53.798 53.050 -0.096 0.000 0.699 184 N CB -1.835 36.594 38.487 -0.097 0.000 1.016 184 N HN 0.787 nan 8.380 nan 0.000 0.552 185 A N 0.474 123.290 122.820 -0.008 0.000 2.548 185 A HA 0.122 4.442 4.320 -0.000 0.000 0.247 185 A C 1.327 178.969 177.584 0.097 0.000 1.067 185 A CA 0.307 52.386 52.037 0.070 0.000 0.757 185 A CB 0.357 19.421 19.000 0.105 0.000 0.996 185 A HN 0.314 nan 8.150 nan 0.000 0.504 186 K N 1.395 121.829 120.400 0.057 0.000 2.400 186 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 186 K C -0.787 175.670 176.600 -0.237 0.000 1.033 186 K CA 0.810 57.033 56.287 -0.107 0.000 1.021 186 K CB 0.002 32.328 32.500 -0.291 0.000 0.808 186 K HN 0.741 nan 8.250 nan 0.000 0.505 187 Y N 0.466 120.873 120.300 0.179 0.000 2.364 187 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 187 Y C 0.019 175.989 175.900 0.116 0.000 0.975 187 Y CA -1.097 57.082 58.100 0.132 0.000 1.089 187 Y CB 1.848 40.358 38.460 0.083 0.000 1.192 187 Y HN -0.128 nan 8.280 nan 0.000 0.454 188 Q N 2.676 122.570 119.800 0.157 0.000 2.352 188 Q HA 0.486 4.826 4.340 -0.000 0.000 0.270 188 Q C -2.451 173.565 176.000 0.026 0.000 1.006 188 Q CA -0.516 55.329 55.803 0.071 0.000 0.880 188 Q CB 1.883 30.606 28.738 -0.025 0.000 1.392 188 Q HN 0.851 nan 8.270 nan 0.000 0.401 189 L N 5.148 126.398 121.223 0.045 0.000 2.287 189 L HA 0.678 5.017 4.340 -0.000 0.000 0.287 189 L C -1.108 175.760 176.870 -0.003 0.000 1.022 189 L CA -0.597 54.264 54.840 0.035 0.000 0.814 189 L CB 1.206 43.297 42.059 0.055 0.000 1.217 189 L HN 0.944 nan 8.230 nan 0.000 0.420 190 M N 4.524 124.106 119.600 -0.030 0.000 2.321 190 M HA 0.590 5.070 4.480 -0.000 0.000 0.315 190 M C -0.484 175.779 176.300 -0.061 0.000 1.052 190 M CA -0.408 54.861 55.300 -0.052 0.000 0.936 190 M CB 1.867 34.418 32.600 -0.082 0.000 1.639 190 M HN 0.585 nan 8.290 nan 0.000 0.433 191 G N 2.871 111.610 108.800 -0.101 0.000 2.412 191 G HA2 0.664 4.624 3.960 -0.000 0.000 0.318 191 G HA3 0.664 4.624 3.960 -0.000 0.000 0.318 191 G C -1.588 173.166 174.900 -0.242 0.000 1.146 191 G CA -0.522 44.483 45.100 -0.159 0.000 0.882 191 G HN 0.621 nan 8.290 nan 0.000 0.501 192 V N 0.796 120.580 119.914 -0.217 0.000 2.841 192 V HA 0.340 4.460 4.120 -0.000 0.000 0.310 192 V C -0.220 175.817 176.094 -0.095 0.000 1.090 192 V CA -0.495 61.694 62.300 -0.186 0.000 0.930 192 V CB 2.063 33.903 31.823 0.028 0.000 1.014 192 V HN 0.784 nan 8.190 nan 0.000 0.425 193 F N 1.521 121.593 119.950 0.203 0.000 2.789 193 F HA 0.181 4.708 4.527 -0.000 0.000 0.300 193 F C 1.167 177.189 175.800 0.370 0.000 1.132 193 F CA 0.370 58.538 58.000 0.281 0.000 1.404 193 F CB 0.493 39.590 39.000 0.162 0.000 1.114 193 F HN 0.557 nan 8.300 nan 0.000 0.584 194 S N -1.609 114.287 115.700 0.326 0.000 2.556 194 S HA 0.356 4.826 4.470 -0.000 0.000 0.271 194 S C 0.155 174.512 174.600 -0.405 0.000 1.135 194 S CA -1.045 57.094 58.200 -0.103 0.000 0.858 194 S CB 2.065 65.288 63.200 0.037 0.000 1.114 194 S HN 0.039 nan 8.310 nan 0.000 0.468 195 K N 0.733 120.697 120.400 -0.728 0.000 2.147 195 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 195 K C 0.697 177.147 176.600 -0.250 0.000 1.049 195 K CA 1.875 57.844 56.287 -0.529 0.000 0.936 195 K CB -0.318 31.852 32.500 -0.550 0.000 0.722 195 K HN 0.626 nan 8.250 nan 0.000 0.446 196 D N -0.233 120.037 120.400 -0.217 0.000 2.144 196 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 196 D C 1.717 177.941 176.300 -0.126 0.000 0.978 196 D CA 0.965 54.862 54.000 -0.172 0.000 0.833 196 D CB 0.021 40.700 40.800 -0.203 0.000 0.961 196 D HN 0.202 nan 8.370 nan 0.000 0.470 197 H N -0.114 118.914 119.070 -0.070 0.000 2.495 197 H HA 0.056 4.612 4.556 -0.000 0.000 0.287 197 H C 2.120 177.432 175.328 -0.026 0.000 1.033 197 H CA 0.430 56.462 56.048 -0.026 0.000 1.307 197 H CB -0.047 29.726 29.762 0.017 0.000 1.401 197 H HN 0.214 nan 8.280 nan 0.000 0.555 198 L N 0.022 121.281 121.223 0.062 0.000 2.027 198 L HA -0.179 4.160 4.340 -0.000 0.000 0.206 198 L C 2.208 179.095 176.870 0.028 0.000 1.074 198 L CA 1.765 56.630 54.840 0.042 0.000 0.745 198 L CB -0.170 41.897 42.059 0.012 0.000 0.898 198 L HN 0.212 nan 8.230 nan 0.000 0.433 199 D N -0.509 119.888 120.400 -0.005 0.000 2.097 199 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 199 D C 2.120 178.427 176.300 0.011 0.000 0.984 199 D CA 0.923 54.918 54.000 -0.008 0.000 0.826 199 D CB 0.114 40.891 40.800 -0.037 0.000 0.973 199 D HN 0.121 nan 8.370 nan 0.000 0.460 200 L N 0.286 121.517 121.223 0.014 0.000 2.012 200 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 200 L C 1.970 178.882 176.870 0.070 0.000 1.073 200 L CA 1.665 56.525 54.840 0.034 0.000 0.748 200 L CB -0.524 41.552 42.059 0.029 0.000 0.891 200 L HN 0.217 nan 8.230 nan 0.000 0.431 201 L N -0.752 120.526 121.223 0.093 0.000 2.240 201 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 201 L C 2.585 179.494 176.870 0.064 0.000 1.106 201 L CA 0.977 55.866 54.840 0.081 0.000 0.793 201 L CB -0.648 41.453 42.059 0.070 0.000 0.927 201 L HN 0.491 nan 8.230 nan 0.000 0.446 202 S N -0.266 115.468 115.700 0.057 0.000 2.371 202 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 202 S C 1.934 176.591 174.600 0.094 0.000 1.029 202 S CA 0.604 58.839 58.200 0.057 0.000 0.978 202 S CB -0.213 63.012 63.200 0.042 0.000 0.833 202 S HN 0.325 nan 8.310 nan 0.000 0.466 203 K N 1.248 121.695 120.400 0.079 0.000 2.148 203 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 203 K C 2.443 179.143 176.600 0.166 0.000 1.050 203 K CA 1.340 57.691 56.287 0.107 0.000 0.942 203 K CB -0.249 32.287 32.500 0.060 0.000 0.724 203 K HN 0.355 nan 8.250 nan 0.000 0.446 204 S N 0.855 116.632 115.700 0.129 0.000 2.355 204 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 204 S C 2.135 176.837 174.600 0.170 0.000 1.031 204 S CA 1.134 59.413 58.200 0.132 0.000 0.993 204 S CB -0.167 63.096 63.200 0.106 0.000 0.859 204 S HN 0.423 nan 8.310 nan 0.000 0.453 205 A N 0.617 123.538 122.820 0.168 0.000 1.940 205 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 205 A C 1.917 179.672 177.584 0.284 0.000 1.176 205 A CA 1.559 53.723 52.037 0.211 0.000 0.631 205 A CB -0.994 18.021 19.000 0.026 0.000 0.814 205 A HN 0.572 nan 8.150 nan 0.000 0.446 206 Y N 0.899 121.266 120.300 0.112 0.000 2.315 206 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 206 Y C 1.623 177.583 175.900 0.100 0.000 1.154 206 Y CA 2.039 60.199 58.100 0.100 0.000 1.229 206 Y CB -0.090 38.409 38.460 0.064 0.000 0.980 206 Y HN 0.483 nan 8.280 nan 0.000 0.540 207 E N -0.884 119.340 120.200 0.040 0.000 2.465 207 E HA 0.083 4.432 4.350 -0.000 0.000 0.195 207 E C 0.242 176.832 176.600 -0.016 0.000 1.028 207 E CA -0.113 56.253 56.400 -0.056 0.000 0.899 207 E CB 0.245 29.960 29.700 0.025 0.000 1.032 207 E HN 0.199 nan 8.360 nan 0.000 0.468 208 L N 0.680 121.936 121.223 0.055 0.000 2.965 208 L HA 0.129 4.469 4.340 -0.000 0.000 0.254 208 L C -0.165 176.577 176.870 -0.214 0.000 1.220 208 L CA 0.137 54.980 54.840 0.005 0.000 1.023 208 L CB -0.528 41.647 42.059 0.193 0.000 1.355 208 L HN 0.045 nan 8.230 nan 0.000 0.545 209 D N -0.218 120.088 120.400 -0.156 0.000 2.697 209 D HA -0.291 4.349 4.640 -0.000 0.000 0.238 209 D C -0.301 175.813 176.300 -0.311 0.000 1.152 209 D CA 0.639 54.510 54.000 -0.215 0.000 0.666 209 D CB -1.060 39.607 40.800 -0.220 0.000 1.037 209 D HN 0.105 nan 8.370 nan 0.000 0.423 210 F N -0.120 119.772 119.950 -0.096 0.000 2.450 210 F HA 0.470 4.997 4.527 -0.000 0.000 0.328 210 F C 1.813 177.515 175.800 -0.165 0.000 1.068 210 F CA -0.919 57.007 58.000 -0.123 0.000 1.007 210 F CB 0.882 39.832 39.000 -0.083 0.000 1.251 210 F HN -0.169 nan 8.300 nan 0.000 0.492 211 N N 0.442 119.088 118.700 -0.091 0.000 2.278 211 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 211 N C -0.353 175.078 175.510 -0.133 0.000 1.023 211 N CA 0.845 53.770 53.050 -0.208 0.000 0.862 211 N CB 0.108 38.289 38.487 -0.511 0.000 1.003 211 N HN 0.309 nan 8.380 nan 0.000 0.431 212 K N 0.323 120.611 120.400 -0.186 0.000 2.656 212 K HA 0.416 4.736 4.320 -0.000 0.000 0.253 212 K C -1.973 174.632 176.600 0.008 0.000 1.002 212 K CA -0.173 56.109 56.287 -0.008 0.000 0.880 212 K CB 0.949 33.526 32.500 0.128 0.000 1.232 212 K HN 0.022 nan 8.250 nan 0.000 0.456 213 I N 5.632 126.182 120.570 -0.035 0.000 2.466 213 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 213 I C -1.326 174.765 176.117 -0.043 0.000 1.026 213 I CA -0.911 60.296 61.300 -0.155 0.000 1.078 213 I CB 0.905 38.551 38.000 -0.590 0.000 1.249 213 I HN 0.642 nan 8.210 nan 0.000 0.429 214 I N 8.009 128.587 120.570 0.013 0.000 2.362 214 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 214 I C -1.064 175.071 176.117 0.031 0.000 0.994 214 I CA -0.776 60.568 61.300 0.075 0.000 1.158 214 I CB 1.617 39.720 38.000 0.171 0.000 1.315 214 I HN 0.403 nan 8.210 nan 0.000 0.451 215 L N 7.802 129.044 121.223 0.032 0.000 2.282 215 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 215 L C -0.037 176.868 176.870 0.058 0.000 1.033 215 L CA -0.495 54.357 54.840 0.021 0.000 0.807 215 L CB 1.605 43.674 42.059 0.017 0.000 1.209 215 L HN 0.385 nan 8.230 nan 0.000 0.423 216 V N 0.962 120.903 119.914 0.045 0.000 2.769 216 V HA 0.672 4.792 4.120 -0.000 0.000 0.312 216 V C -1.534 174.631 176.094 0.117 0.000 1.061 216 V CA -0.843 61.501 62.300 0.074 0.000 0.931 216 V CB 1.879 33.715 31.823 0.022 0.000 1.010 216 V HN 0.632 nan 8.190 nan 0.000 0.433 217 Y N 2.519 122.853 120.300 0.057 0.000 2.354 217 Y HA 0.847 5.396 4.550 -0.000 0.000 0.330 217 Y C -0.016 175.966 175.900 0.137 0.000 1.011 217 Y CA -0.149 57.997 58.100 0.076 0.000 1.099 217 Y CB 1.762 40.283 38.460 0.101 0.000 1.179 217 Y HN 1.174 nan 8.280 nan 0.000 0.442 218 G N 4.662 113.101 108.800 -0.601 0.000 2.482 218 G HA2 0.442 4.402 3.960 -0.000 0.000 0.317 218 G HA3 0.442 4.402 3.960 -0.000 0.000 0.317 218 G C -1.337 173.263 174.900 -0.499 0.000 1.241 218 G CA -0.968 43.898 45.100 -0.390 0.000 0.967 218 G HN 0.682 nan 8.290 nan 0.000 0.482 219 E N 1.381 121.457 120.200 -0.206 0.000 2.398 219 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 219 E C -1.619 174.932 176.600 -0.082 0.000 1.046 219 E CA -1.262 55.081 56.400 -0.096 0.000 0.908 219 E CB 1.570 31.288 29.700 0.030 0.000 0.963 219 E HN 0.277 nan 8.360 nan 0.000 0.431 220 P HA 0.099 nan 4.420 nan 0.000 0.249 220 P C -0.195 177.127 177.300 0.037 0.000 1.544 220 P CA 0.127 63.230 63.100 0.004 0.000 0.932 220 P CB 0.071 31.776 31.700 0.009 0.000 1.524 221 G N 0.824 109.591 108.800 -0.054 0.000 2.756 221 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.151 221 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.151 221 G C -0.454 174.528 174.900 0.138 0.000 1.071 221 G CA -0.396 44.763 45.100 0.097 0.000 0.881 221 G HN 0.442 nan 8.290 nan 0.000 0.517 222 I N -2.489 118.053 120.570 -0.047 0.000 2.892 222 I HA 0.742 4.912 4.170 -0.000 0.000 0.306 222 I C -0.015 176.054 176.117 -0.080 0.000 1.078 222 I CA -1.409 59.946 61.300 0.091 0.000 1.032 222 I CB 2.181 40.223 38.000 0.070 0.000 1.229 222 I HN 0.042 nan 8.210 nan 0.000 0.435 223 D N 2.713 122.987 120.400 -0.210 0.000 3.038 223 D HA 0.159 4.799 4.640 -0.000 0.000 0.243 223 D C -0.259 175.932 176.300 -0.181 0.000 1.245 223 D CA -0.047 53.718 54.000 -0.393 0.000 0.871 223 D CB -0.210 40.027 40.800 -0.938 0.000 1.089 223 D HN 0.823 nan 8.370 nan 0.000 0.464 224 E N -1.917 118.228 120.200 -0.091 0.000 2.447 224 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 224 E C -1.078 175.507 176.600 -0.024 0.000 1.053 224 E CA -1.170 55.197 56.400 -0.054 0.000 0.840 224 E CB 0.855 30.539 29.700 -0.028 0.000 1.409 224 E HN -0.154 nan 8.360 nan 0.000 0.461 225 V N 1.617 121.510 119.914 -0.034 0.000 2.599 225 V HA -0.002 4.118 4.120 -0.000 0.000 0.300 225 V C 0.626 176.782 176.094 0.104 0.000 1.034 225 V CA 0.305 62.608 62.300 0.004 0.000 1.115 225 V CB 0.978 32.776 31.823 -0.041 0.000 0.934 225 V HN 0.675 nan 8.190 nan 0.000 0.485 226 S N 7.712 123.447 115.700 0.059 0.000 2.516 226 S HA 0.165 4.635 4.470 -0.000 0.000 0.282 226 S C -0.809 173.846 174.600 0.093 0.000 1.286 226 S CA -0.854 57.379 58.200 0.055 0.000 1.066 226 S CB 0.779 63.974 63.200 -0.009 0.000 0.884 226 S HN 0.732 nan 8.310 nan 0.000 0.491 227 P HA 0.095 nan 4.420 nan 0.000 0.239 227 P C 1.160 178.433 177.300 -0.045 0.000 1.188 227 P CA 0.408 63.504 63.100 -0.007 0.000 0.794 227 P CB -0.101 31.439 31.700 -0.266 0.000 0.937 228 I N -5.230 115.310 120.570 -0.049 0.000 3.708 228 I HA 0.462 4.632 4.170 -0.000 0.000 0.302 228 I C 0.998 177.102 176.117 -0.021 0.000 1.255 228 I CA 0.156 61.428 61.300 -0.047 0.000 1.362 228 I CB 0.220 38.184 38.000 -0.060 0.000 1.100 228 I HN -0.122 nan 8.210 nan 0.000 0.434 229 G N 1.162 109.957 108.800 -0.009 0.000 3.078 229 G HA2 0.207 4.167 3.960 -0.000 0.000 0.131 229 G HA3 0.207 4.167 3.960 -0.000 0.000 0.131 229 G C -1.242 173.646 174.900 -0.021 0.000 1.219 229 G CA -0.564 44.532 45.100 -0.007 0.000 1.319 229 G HN 0.117 nan 8.290 nan 0.000 0.653 230 N N 1.241 119.929 118.700 -0.020 0.000 2.514 230 N HA 0.468 5.208 4.740 -0.000 0.000 0.277 230 N C -0.957 174.499 175.510 -0.090 0.000 1.126 230 N CA 0.529 53.523 53.050 -0.095 0.000 0.978 230 N CB 1.504 39.956 38.487 -0.059 0.000 1.106 230 N HN 0.288 nan 8.380 nan 0.000 0.461 231 T N 2.150 116.561 114.554 -0.237 0.000 2.824 231 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 231 T C -0.658 173.843 174.700 -0.332 0.000 0.993 231 T CA -0.392 61.618 62.100 -0.150 0.000 0.967 231 T CB 0.491 69.287 68.868 -0.119 0.000 0.960 231 T HN 0.172 nan 8.240 nan 0.000 0.441 232 F N 3.063 123.049 119.950 0.060 0.000 2.495 232 F HA 0.728 5.255 4.527 -0.000 0.000 0.327 232 F C 0.308 176.148 175.800 0.066 0.000 1.103 232 F CA -1.014 57.033 58.000 0.077 0.000 0.949 232 F CB 1.554 40.644 39.000 0.151 0.000 1.142 232 F HN 0.283 nan 8.300 nan 0.000 0.457 233 M N 2.633 122.331 119.600 0.163 0.000 2.631 233 M HA 0.583 5.063 4.480 -0.000 0.000 0.288 233 M C -1.331 175.045 176.300 0.127 0.000 1.260 233 M CA -1.150 54.224 55.300 0.123 0.000 0.842 233 M CB 2.757 35.394 32.600 0.061 0.000 1.743 233 M HN 0.212 nan 8.290 nan 0.000 0.461 234 K N 2.264 122.731 120.400 0.112 0.000 2.463 234 K HA 0.626 4.946 4.320 -0.000 0.000 0.255 234 K C -1.485 175.179 176.600 0.108 0.000 0.942 234 K CA -0.236 56.109 56.287 0.097 0.000 0.814 234 K CB 2.296 34.838 32.500 0.071 0.000 1.122 234 K HN 0.717 nan 8.250 nan 0.000 0.425 235 I N 3.321 123.968 120.570 0.128 0.000 2.307 235 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 235 I C -0.158 176.028 176.117 0.115 0.000 1.021 235 I CA -1.040 60.352 61.300 0.153 0.000 1.224 235 I CB 1.363 39.497 38.000 0.224 0.000 1.376 235 I HN 0.036 nan 8.210 nan 0.000 0.470 236 V N 5.973 125.948 119.914 0.101 0.000 2.435 236 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 236 V C 0.195 176.376 176.094 0.145 0.000 1.030 236 V CA -0.186 62.191 62.300 0.128 0.000 0.881 236 V CB 1.489 33.384 31.823 0.120 0.000 0.983 236 V HN 0.929 nan 8.190 nan 0.000 0.445 237 S N 4.053 119.870 115.700 0.195 0.000 2.776 237 S HA 0.532 5.002 4.470 -0.000 0.000 0.292 237 S C 0.447 175.172 174.600 0.208 0.000 1.187 237 S CA -0.934 57.361 58.200 0.159 0.000 0.834 237 S CB 1.709 64.977 63.200 0.113 0.000 1.199 237 S HN 0.335 nan 8.310 nan 0.000 0.514 238 K N 1.310 121.782 120.400 0.119 0.000 2.063 238 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 238 K C 2.192 178.905 176.600 0.187 0.000 1.048 238 K CA 1.886 58.227 56.287 0.090 0.000 0.928 238 K CB -0.473 32.050 32.500 0.038 0.000 0.713 238 K HN 0.762 nan 8.250 nan 0.000 0.442 239 R N -0.175 120.426 120.500 0.167 0.000 2.153 239 R HA 0.106 4.446 4.340 -0.000 0.000 0.218 239 R C 1.192 177.594 176.300 0.171 0.000 1.072 239 R CA 0.975 57.169 56.100 0.155 0.000 0.990 239 R CB 0.047 30.402 30.300 0.091 0.000 0.889 239 R HN 0.148 nan 8.270 nan 0.000 0.452 240 G N 0.557 109.468 108.800 0.184 0.000 2.336 240 G HA2 0.322 4.282 3.960 -0.000 0.000 0.286 240 G HA3 0.322 4.282 3.960 -0.000 0.000 0.286 240 G C -1.737 173.136 174.900 -0.045 0.000 1.269 240 G CA -0.950 44.138 45.100 -0.020 0.000 0.873 240 G HN 0.042 nan 8.290 nan 0.000 0.494 241 I N 1.354 121.852 120.570 -0.121 0.000 2.411 241 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 241 I C -0.263 175.850 176.117 -0.005 0.000 1.012 241 I CA -0.403 60.863 61.300 -0.056 0.000 1.119 241 I CB 1.899 39.830 38.000 -0.116 0.000 1.261 241 I HN 0.538 nan 8.210 nan 0.000 0.448 242 E N 6.012 126.240 120.200 0.046 0.000 2.191 242 E HA 0.350 4.700 4.350 -0.000 0.000 0.278 242 E C -0.958 175.690 176.600 0.080 0.000 0.972 242 E CA -0.648 55.791 56.400 0.065 0.000 0.804 242 E CB 1.253 31.011 29.700 0.097 0.000 1.110 242 E HN 0.477 nan 8.360 nan 0.000 0.394 243 E N 2.035 122.278 120.200 0.071 0.000 2.197 243 E HA 0.376 4.726 4.350 -0.000 0.000 0.281 243 E C -1.059 175.593 176.600 0.087 0.000 0.995 243 E CA -0.600 55.851 56.400 0.085 0.000 0.808 243 E CB 1.987 31.734 29.700 0.079 0.000 1.093 243 E HN 0.130 nan 8.360 nan 0.000 0.394 244 V N 2.746 122.712 119.914 0.088 0.000 2.709 244 V HA 0.421 4.541 4.120 -0.000 0.000 0.308 244 V C -0.504 175.564 176.094 -0.043 0.000 1.062 244 V CA -0.939 61.388 62.300 0.044 0.000 0.901 244 V CB 1.931 33.805 31.823 0.085 0.000 1.003 244 V HN 0.578 nan 8.190 nan 0.000 0.425 245 K N 3.741 124.064 120.400 -0.129 0.000 2.324 245 K HA 0.860 5.179 4.320 -0.000 0.000 0.253 245 K C -1.953 174.434 176.600 -0.355 0.000 0.932 245 K CA -0.617 55.457 56.287 -0.354 0.000 0.799 245 K CB 2.068 34.400 32.500 -0.281 0.000 1.154 245 K HN 0.488 nan 8.250 nan 0.000 0.425 246 L N 2.593 123.530 121.223 -0.476 0.000 2.518 246 L HA 0.496 4.836 4.340 -0.000 0.000 0.257 246 L C -1.852 174.810 176.870 -0.348 0.000 0.980 246 L CA -0.416 54.179 54.840 -0.407 0.000 0.837 246 L CB 2.199 43.940 42.059 -0.530 0.000 1.410 246 L HN 0.837 nan 8.230 nan 0.000 0.410 247 N N 1.379 119.914 118.700 -0.275 0.000 2.319 247 N HA 0.347 5.087 4.740 -0.000 0.000 0.305 247 N C 0.553 175.990 175.510 -0.122 0.000 1.103 247 N CA -0.164 52.785 53.050 -0.168 0.000 0.815 247 N CB 2.104 40.519 38.487 -0.121 0.000 1.288 247 N HN 0.501 nan 8.380 nan 0.000 0.493 248 V N 2.406 122.321 119.914 0.002 0.000 2.370 248 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 248 V C 1.844 178.003 176.094 0.109 0.000 1.068 248 V CA 3.034 65.428 62.300 0.156 0.000 1.061 248 V CB -1.055 30.831 31.823 0.105 0.000 0.656 248 V HN 0.978 nan 8.190 nan 0.000 0.455 249 T N -3.374 111.179 114.554 -0.003 0.000 3.007 249 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 249 T C 1.463 176.119 174.700 -0.073 0.000 1.107 249 T CA 1.237 63.320 62.100 -0.028 0.000 1.118 249 T CB -0.565 68.282 68.868 -0.036 0.000 0.889 249 T HN 0.542 nan 8.240 nan 0.000 0.506 250 D N 0.697 121.003 120.400 -0.156 0.000 2.310 250 D HA 0.023 4.663 4.640 -0.000 0.000 0.212 250 D C 1.048 177.196 176.300 -0.255 0.000 0.965 250 D CA 0.571 54.432 54.000 -0.231 0.000 0.879 250 D CB -0.360 40.237 40.800 -0.338 0.000 0.921 250 D HN 0.463 nan 8.370 nan 0.000 0.510 251 F N 0.142 120.014 119.950 -0.129 0.000 2.748 251 F HA 0.175 4.702 4.527 -0.000 0.000 0.299 251 F C 1.980 177.574 175.800 -0.342 0.000 1.154 251 F CA 0.598 58.477 58.000 -0.200 0.000 1.446 251 F CB 0.009 38.838 39.000 -0.285 0.000 1.112 251 F HN 0.024 nan 8.300 nan 0.000 0.584 252 G N 1.101 109.847 108.800 -0.091 0.000 2.131 252 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.223 252 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.223 252 G C 0.191 175.008 174.900 -0.138 0.000 0.990 252 G CA 0.204 45.240 45.100 -0.106 0.000 0.671 252 G HN 0.465 nan 8.290 nan 0.000 0.521 253 I N -3.061 117.425 120.570 -0.141 0.000 3.145 253 I HA 0.876 5.046 4.170 -0.000 0.000 0.313 253 I C 0.232 176.329 176.117 -0.033 0.000 1.122 253 I CA -1.318 59.925 61.300 -0.096 0.000 0.987 253 I CB 1.794 39.712 38.000 -0.137 0.000 1.236 253 I HN -0.045 nan 8.210 nan 0.000 0.453 254 S N 2.153 117.849 115.700 -0.006 0.000 2.617 254 S HA 0.432 4.902 4.470 -0.000 0.000 0.269 254 S C -2.360 172.243 174.600 0.006 0.000 1.292 254 S CA -0.725 57.477 58.200 0.003 0.000 1.010 254 S CB 0.426 63.635 63.200 0.015 0.000 0.944 254 S HN 0.503 nan 8.310 nan 0.000 0.536 255 P HA 0.120 nan 4.420 nan 0.000 0.266 255 P C -0.825 176.448 177.300 -0.044 0.000 1.195 255 P CA 0.226 63.314 63.100 -0.021 0.000 0.768 255 P CB 0.170 31.852 31.700 -0.030 0.000 0.838 256 I N 5.428 125.956 120.570 -0.070 0.000 2.371 256 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 256 I C -1.750 174.223 176.117 -0.239 0.000 1.028 256 I CA -2.401 58.811 61.300 -0.148 0.000 1.345 256 I CB 0.991 38.920 38.000 -0.120 0.000 1.407 256 I HN 0.180 nan 8.210 nan 0.000 0.501 257 P HA 0.018 nan 4.420 nan 0.000 0.270 257 P C 0.944 178.078 177.300 -0.276 0.000 1.242 257 P CA -0.137 62.793 63.100 -0.282 0.000 0.768 257 P CB 1.095 32.609 31.700 -0.311 0.000 0.820 258 I N 3.626 124.067 120.570 -0.215 0.000 2.236 258 I HA -0.267 3.903 4.170 -0.000 0.000 0.249 258 I C 1.624 177.632 176.117 -0.181 0.000 1.102 258 I CA 1.882 63.051 61.300 -0.217 0.000 1.365 258 I CB -0.923 36.980 38.000 -0.161 0.000 1.051 258 I HN 0.336 nan 8.210 nan 0.000 0.420 259 E N 0.504 120.620 120.200 -0.141 0.000 2.160 259 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 259 E C 1.752 178.293 176.600 -0.097 0.000 0.991 259 E CA 0.852 57.191 56.400 -0.102 0.000 0.810 259 E CB -0.246 29.407 29.700 -0.078 0.000 0.742 259 E HN 0.268 nan 8.360 nan 0.000 0.466 260 K N 0.198 120.521 120.400 -0.128 0.000 2.525 260 K HA 0.088 4.408 4.320 -0.000 0.000 0.192 260 K C 1.189 177.747 176.600 -0.069 0.000 1.029 260 K CA 0.479 56.720 56.287 -0.077 0.000 1.029 260 K CB 0.229 32.681 32.500 -0.080 0.000 0.814 260 K HN 0.273 nan 8.250 nan 0.000 0.503 261 L N 0.333 121.476 121.223 -0.132 0.000 2.664 261 L HA 0.189 4.529 4.340 -0.000 0.000 0.233 261 L C 0.313 177.135 176.870 -0.079 0.000 1.113 261 L CA -0.288 54.468 54.840 -0.141 0.000 0.896 261 L CB 0.224 42.055 42.059 -0.380 0.000 1.163 261 L HN -0.073 nan 8.230 nan 0.000 0.497 262 I N 2.021 122.549 120.570 -0.069 0.000 2.634 262 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 262 I C 0.318 176.425 176.117 -0.018 0.000 1.124 262 I CA 0.109 61.386 61.300 -0.038 0.000 1.417 262 I CB 1.069 39.045 38.000 -0.040 0.000 1.396 262 I HN -0.195 nan 8.210 nan 0.000 0.571 263 V N 3.397 123.307 119.914 -0.006 0.000 3.102 263 V HA 0.610 4.730 4.120 -0.000 0.000 0.312 263 V C 0.062 176.153 176.094 -0.004 0.000 1.135 263 V CA -0.856 61.441 62.300 -0.005 0.000 1.022 263 V CB 2.291 34.113 31.823 -0.001 0.000 1.056 263 V HN 0.764 nan 8.190 nan 0.000 0.436 264 N N 0.757 119.454 118.700 -0.006 0.000 2.159 264 N HA 0.191 4.931 4.740 -0.000 0.000 0.217 264 N C 0.308 175.816 175.510 -0.004 0.000 1.223 264 N CA 0.557 53.605 53.050 -0.004 0.000 0.896 264 N CB 1.239 39.723 38.487 -0.006 0.000 1.064 264 N HN 0.981 nan 8.380 nan 0.000 0.518 265 S N -1.273 114.423 115.700 -0.007 0.000 2.615 265 S HA 0.673 5.143 4.470 -0.000 0.000 0.269 265 S C 0.622 175.214 174.600 -0.015 0.000 1.161 265 S CA -0.241 57.954 58.200 -0.009 0.000 0.817 265 S CB 1.523 64.716 63.200 -0.011 0.000 1.131 265 S HN 0.001 nan 8.310 nan 0.000 0.467 266 A N 0.930 123.739 122.820 -0.017 0.000 1.883 266 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 266 A C 1.928 179.488 177.584 -0.040 0.000 1.186 266 A CA 1.983 54.002 52.037 -0.029 0.000 0.624 266 A CB -1.301 17.680 19.000 -0.033 0.000 0.822 266 A HN 0.993 nan 8.150 nan 0.000 0.444 267 E N -0.619 119.560 120.200 -0.035 0.000 2.204 267 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 267 E C 1.436 178.011 176.600 -0.042 0.000 0.990 267 E CA 1.035 57.411 56.400 -0.040 0.000 0.821 267 E CB -0.140 29.541 29.700 -0.031 0.000 0.750 267 E HN 0.585 nan 8.360 nan 0.000 0.477 268 D N -0.288 120.092 120.400 -0.033 0.000 2.097 268 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 268 D C 1.961 178.236 176.300 -0.041 0.000 0.984 268 D CA 0.872 54.853 54.000 -0.032 0.000 0.826 268 D CB 0.068 40.855 40.800 -0.021 0.000 0.973 268 D HN 0.080 nan 8.370 nan 0.000 0.460 269 S N 0.067 115.742 115.700 -0.042 0.000 2.356 269 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 269 S C 2.056 176.601 174.600 -0.091 0.000 1.032 269 S CA 1.195 59.364 58.200 -0.052 0.000 1.005 269 S CB -0.191 62.983 63.200 -0.042 0.000 0.867 269 S HN 0.380 nan 8.310 nan 0.000 0.449 270 A N 1.515 124.279 122.820 -0.093 0.000 1.873 270 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 270 A C 2.065 179.572 177.584 -0.129 0.000 1.193 270 A CA 1.706 53.672 52.037 -0.118 0.000 0.629 270 A CB -0.887 18.059 19.000 -0.090 0.000 0.826 270 A HN 0.527 nan 8.150 nan 0.000 0.447 271 I N -0.669 119.846 120.570 -0.092 0.000 2.226 271 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 271 I C 2.474 178.532 176.117 -0.098 0.000 1.100 271 I CA 1.466 62.716 61.300 -0.083 0.000 1.374 271 I CB -0.293 37.675 38.000 -0.054 0.000 1.057 271 I HN 0.283 nan 8.210 nan 0.000 0.413 272 K N 0.710 121.056 120.400 -0.090 0.000 2.063 272 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 272 K C 2.075 178.587 176.600 -0.146 0.000 1.048 272 K CA 1.486 57.723 56.287 -0.083 0.000 0.928 272 K CB -0.285 32.186 32.500 -0.048 0.000 0.713 272 K HN 0.361 nan 8.250 nan 0.000 0.442 273 I N 0.670 121.100 120.570 -0.233 0.000 2.202 273 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 273 I C 2.324 178.044 176.117 -0.661 0.000 1.091 273 I CA 0.848 61.871 61.300 -0.461 0.000 1.368 273 I CB -0.259 37.429 38.000 -0.519 0.000 1.058 273 I HN -0.139 nan 8.210 nan 0.000 0.410 274 V N 0.801 120.457 119.914 -0.430 0.000 2.407 274 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 274 V C 2.548 178.574 176.094 -0.115 0.000 1.055 274 V CA 1.793 63.929 62.300 -0.273 0.000 1.049 274 V CB -0.770 30.973 31.823 -0.134 0.000 0.662 274 V HN 0.363 nan 8.190 nan 0.000 0.455 275 R N 0.107 120.547 120.500 -0.101 0.000 2.081 275 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 275 R C 2.430 178.726 176.300 -0.007 0.000 1.131 275 R CA 1.452 57.529 56.100 -0.038 0.000 0.960 275 R CB -0.576 29.701 30.300 -0.038 0.000 0.856 275 R HN 0.537 nan 8.270 nan 0.000 0.436 276 A N 0.573 123.371 122.820 -0.037 0.000 1.933 276 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 276 A C 1.948 179.655 177.584 0.205 0.000 1.175 276 A CA 1.058 53.121 52.037 0.044 0.000 0.628 276 A CB -0.638 18.369 19.000 0.012 0.000 0.814 276 A HN 0.288 nan 8.150 nan 0.000 0.444 277 F N -0.718 119.211 119.950 -0.035 0.000 2.325 277 F HA 0.009 4.536 4.527 -0.000 0.000 0.299 277 F C 1.709 177.488 175.800 -0.035 0.000 1.090 277 F CA 0.263 58.238 58.000 -0.043 0.000 1.392 277 F CB -0.020 38.950 39.000 -0.050 0.000 1.053 277 F HN 0.116 nan 8.300 nan 0.000 0.521 278 L N -0.310 121.008 121.223 0.159 0.000 2.591 278 L HA 0.163 4.503 4.340 -0.000 0.000 0.228 278 L C 1.590 178.488 176.870 0.047 0.000 1.133 278 L CA 0.558 55.444 54.840 0.077 0.000 0.880 278 L CB -0.527 41.559 42.059 0.046 0.000 1.033 278 L HN 0.330 nan 8.230 nan 0.000 0.450 279 G N 0.486 109.318 108.800 0.054 0.000 2.143 279 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 279 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 279 G C 0.762 175.667 174.900 0.008 0.000 0.991 279 G CA 0.349 45.465 45.100 0.027 0.000 0.689 279 G HN 0.438 nan 8.290 nan 0.000 0.522 280 K N -0.203 120.201 120.400 0.007 0.000 2.372 280 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 280 K C -0.003 176.585 176.600 -0.020 0.000 1.022 280 K CA 0.230 56.512 56.287 -0.008 0.000 1.125 280 K CB 0.599 33.096 32.500 -0.005 0.000 0.855 280 K HN 0.220 nan 8.250 nan 0.000 0.524 281 D N 0.900 121.288 120.400 -0.020 0.000 2.584 281 D HA 0.037 4.677 4.640 -0.000 0.000 0.238 281 D C 0.391 176.671 176.300 -0.032 0.000 1.302 281 D CA 0.045 54.026 54.000 -0.032 0.000 0.884 281 D CB 0.682 41.478 40.800 -0.007 0.000 1.456 281 D HN -0.180 nan 8.370 nan 0.000 0.528 282 E N 0.483 120.623 120.200 -0.100 0.000 2.153 282 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 282 E C 1.359 177.946 176.600 -0.022 0.000 0.988 282 E CA 0.979 57.329 56.400 -0.083 0.000 0.811 282 E CB 0.048 29.666 29.700 -0.137 0.000 0.746 282 E HN 0.608 nan 8.360 nan 0.000 0.466 283 H N 0.024 119.114 119.070 0.033 0.000 2.353 283 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 283 H C 2.341 177.706 175.328 0.062 0.000 1.090 283 H CA 1.078 57.143 56.048 0.027 0.000 1.327 283 H CB -0.464 29.291 29.762 -0.012 0.000 1.383 283 H HN -0.004 nan 8.280 nan 0.000 0.508 284 V N 1.055 121.077 119.914 0.179 0.000 2.427 284 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 284 V C 2.752 178.948 176.094 0.169 0.000 1.051 284 V CA 1.341 63.745 62.300 0.173 0.000 1.048 284 V CB -0.986 30.891 31.823 0.091 0.000 0.666 284 V HN 0.461 nan 8.190 nan 0.000 0.456 285 A N -0.133 122.758 122.820 0.119 0.000 1.877 285 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 285 A C 2.186 179.839 177.584 0.115 0.000 1.186 285 A CA 1.651 53.751 52.037 0.104 0.000 0.620 285 A CB -0.398 18.645 19.000 0.073 0.000 0.822 285 A HN 0.529 nan 8.150 nan 0.000 0.443 286 E N -0.864 119.436 120.200 0.166 0.000 2.077 286 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 286 E C 1.774 178.507 176.600 0.222 0.000 0.989 286 E CA 0.972 57.510 56.400 0.230 0.000 0.800 286 E CB -0.563 29.273 29.700 0.226 0.000 0.746 286 E HN 0.628 nan 8.360 nan 0.000 0.452 287 F N 1.703 121.669 119.950 0.027 0.000 2.102 287 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 287 F C 2.214 177.991 175.800 -0.039 0.000 1.105 287 F CA 0.863 58.850 58.000 -0.023 0.000 1.239 287 F CB -0.485 38.508 39.000 -0.012 0.000 0.991 287 F HN -0.105 nan 8.300 nan 0.000 0.474 288 I N 0.034 120.587 120.570 -0.028 0.000 2.208 288 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 288 I C 2.380 178.418 176.117 -0.132 0.000 1.097 288 I CA 1.522 62.747 61.300 -0.125 0.000 1.363 288 I CB -0.510 37.498 38.000 0.014 0.000 1.051 288 I HN 0.094 nan 8.210 nan 0.000 0.413 289 K N 0.858 121.205 120.400 -0.087 0.000 2.097 289 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 289 K C 2.088 178.608 176.600 -0.132 0.000 1.050 289 K CA 1.639 57.830 56.287 -0.160 0.000 0.938 289 K CB -0.226 32.081 32.500 -0.323 0.000 0.718 289 K HN 0.479 nan 8.250 nan 0.000 0.442 290 I N -1.418 119.036 120.570 -0.193 0.000 2.439 290 I HA -0.174 3.996 4.170 -0.000 0.000 0.251 290 I C 1.715 177.555 176.117 -0.462 0.000 1.139 290 I CA 1.275 62.163 61.300 -0.686 0.000 1.438 290 I CB -0.315 37.026 38.000 -1.098 0.000 1.085 290 I HN 0.062 nan 8.210 nan 0.000 0.427 291 N N 1.392 119.904 118.700 -0.313 0.000 2.135 291 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 291 N C 1.828 177.281 175.510 -0.095 0.000 1.027 291 N CA 2.093 55.009 53.050 -0.224 0.000 0.849 291 N CB -0.224 38.056 38.487 -0.344 0.000 1.002 291 N HN 0.410 nan 8.380 nan 0.000 0.425 292 T N 1.367 115.863 114.554 -0.096 0.000 2.833 292 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 292 T C 1.996 176.730 174.700 0.056 0.000 1.054 292 T CA 1.063 63.144 62.100 -0.032 0.000 1.135 292 T CB -0.181 68.643 68.868 -0.073 0.000 0.869 292 T HN 0.304 nan 8.240 nan 0.000 0.466 293 A N 1.038 123.912 122.820 0.090 0.000 1.902 293 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 293 A C 2.555 180.397 177.584 0.429 0.000 1.181 293 A CA 1.430 53.636 52.037 0.282 0.000 0.623 293 A CB -0.952 18.295 19.000 0.411 0.000 0.818 293 A HN 0.380 nan 8.150 nan 0.000 0.443 294 V N -0.228 119.907 119.914 0.369 0.000 2.358 294 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 294 V C 3.016 179.350 176.094 0.400 0.000 1.047 294 V CA 1.821 64.394 62.300 0.455 0.000 1.035 294 V CB -1.266 30.691 31.823 0.222 0.000 0.658 294 V HN 0.610 nan 8.190 nan 0.000 0.452 295 A N -0.237 122.726 122.820 0.239 0.000 1.933 295 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 295 A C 2.121 179.820 177.584 0.193 0.000 1.175 295 A CA 1.574 53.722 52.037 0.186 0.000 0.628 295 A CB -0.527 18.537 19.000 0.108 0.000 0.814 295 A HN 0.395 nan 8.150 nan 0.000 0.444 296 L N -1.780 119.566 121.223 0.207 0.000 2.083 296 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 296 L C 2.211 179.208 176.870 0.212 0.000 1.083 296 L CA 1.613 56.569 54.840 0.193 0.000 0.752 296 L CB -1.234 40.965 42.059 0.235 0.000 0.899 296 L HN 0.514 nan 8.230 nan 0.000 0.433 297 F N 0.106 120.148 119.950 0.154 0.000 2.171 297 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 297 F C 2.295 178.155 175.800 0.100 0.000 1.090 297 F CA 1.153 59.205 58.000 0.088 0.000 1.293 297 F CB -0.290 38.764 39.000 0.091 0.000 1.013 297 F HN 0.075 nan 8.300 nan 0.000 0.486 298 A N 0.181 123.119 122.820 0.197 0.000 1.972 298 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 298 A C 2.148 179.784 177.584 0.086 0.000 1.169 298 A CA 1.578 53.705 52.037 0.149 0.000 0.635 298 A CB -1.057 18.081 19.000 0.229 0.000 0.810 298 A HN 0.461 nan 8.150 nan 0.000 0.446 299 L N -0.900 120.326 121.223 0.006 0.000 2.554 299 L HA -0.003 4.337 4.340 -0.000 0.000 0.226 299 L C -0.185 176.601 176.870 -0.141 0.000 1.137 299 L CA 0.348 55.102 54.840 -0.143 0.000 0.863 299 L CB -0.390 41.582 42.059 -0.146 0.000 0.985 299 L HN 0.363 nan 8.230 nan 0.000 0.451 300 D N -0.139 120.164 120.400 -0.161 0.000 2.835 300 D HA -0.158 4.482 4.640 -0.000 0.000 0.230 300 D C 0.969 177.195 176.300 -0.123 0.000 1.130 300 D CA 0.309 54.180 54.000 -0.214 0.000 0.738 300 D CB -0.572 40.133 40.800 -0.159 0.000 1.090 300 D HN 0.315 nan 8.370 nan 0.000 0.433 301 R N -0.309 120.159 120.500 -0.055 0.000 2.290 301 R HA 0.129 4.468 4.340 -0.000 0.000 0.197 301 R C 1.036 177.338 176.300 0.002 0.000 0.913 301 R CA 0.559 56.663 56.100 0.006 0.000 1.040 301 R CB 0.762 31.139 30.300 0.128 0.000 0.992 301 R HN 0.355 nan 8.270 nan 0.000 0.500 302 V N -4.446 115.482 119.914 0.025 0.000 2.962 302 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 302 V C 0.820 176.945 176.094 0.053 0.000 1.099 302 V CA -0.709 61.627 62.300 0.060 0.000 0.971 302 V CB 1.813 33.741 31.823 0.176 0.000 1.028 302 V HN 0.017 nan 8.190 nan 0.000 0.430 303 G N 1.574 110.408 108.800 0.056 0.000 2.744 303 G HA2 0.373 4.333 3.960 -0.000 0.000 0.211 303 G HA3 0.373 4.333 3.960 -0.000 0.000 0.211 303 G C 0.079 175.060 174.900 0.135 0.000 1.146 303 G CA 0.872 46.014 45.100 0.069 0.000 0.787 303 G HN 1.122 nan 8.290 nan 0.000 0.534 304 D N -2.682 117.756 120.400 0.064 0.000 2.626 304 D HA 0.376 5.016 4.640 -0.000 0.000 0.278 304 D C 0.304 176.500 176.300 -0.174 0.000 1.211 304 D CA -0.967 52.933 54.000 -0.168 0.000 0.903 304 D CB 0.126 40.872 40.800 -0.091 0.000 1.408 304 D HN -0.107 nan 8.370 nan 0.000 0.454 305 F N -0.915 118.986 119.950 -0.082 0.000 2.259 305 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 305 F C 2.453 178.359 175.800 0.176 0.000 1.088 305 F CA 0.371 58.372 58.000 0.002 0.000 1.358 305 F CB -0.055 38.781 39.000 -0.274 0.000 1.040 305 F HN 0.247 nan 8.300 nan 0.000 0.505 306 R N 1.290 121.928 120.500 0.230 0.000 2.092 306 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 306 R C 1.892 178.369 176.300 0.295 0.000 1.119 306 R CA 1.744 57.997 56.100 0.254 0.000 0.970 306 R CB -0.736 29.631 30.300 0.111 0.000 0.864 306 R HN 0.399 nan 8.270 nan 0.000 0.440 307 E N -0.914 119.412 120.200 0.211 0.000 2.072 307 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 307 E C 1.755 178.510 176.600 0.258 0.000 0.985 307 E CA 1.245 57.756 56.400 0.185 0.000 0.801 307 E CB -0.463 29.304 29.700 0.112 0.000 0.750 307 E HN 0.522 nan 8.360 nan 0.000 0.452 308 G N 0.079 109.067 108.800 0.313 0.000 2.440 308 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 308 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 308 G C 1.384 176.481 174.900 0.328 0.000 1.154 308 G CA 1.030 46.347 45.100 0.360 0.000 0.767 308 G HN 0.413 nan 8.290 nan 0.000 0.552 309 Y N 1.403 121.867 120.300 0.273 0.000 2.145 309 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 309 Y C 2.806 178.769 175.900 0.104 0.000 1.145 309 Y CA 2.215 60.422 58.100 0.179 0.000 1.148 309 Y CB -0.100 38.509 38.460 0.248 0.000 0.981 309 Y HN 0.362 nan 8.280 nan 0.000 0.507 310 E N -1.141 119.186 120.200 0.212 0.000 2.077 310 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 310 E C 1.930 178.526 176.600 -0.005 0.000 0.989 310 E CA 1.346 57.783 56.400 0.061 0.000 0.800 310 E CB -0.518 29.271 29.700 0.149 0.000 0.746 310 E HN 0.505 nan 8.360 nan 0.000 0.452 311 Y N 1.226 121.523 120.300 -0.005 0.000 2.181 311 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 311 Y C 2.199 178.072 175.900 -0.045 0.000 1.146 311 Y CA 1.077 59.207 58.100 0.051 0.000 1.164 311 Y CB -0.704 37.800 38.460 0.074 0.000 0.982 311 Y HN -0.015 nan 8.280 nan 0.000 0.515 312 A N -0.498 122.262 122.820 -0.099 0.000 1.969 312 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 312 A C 2.096 179.495 177.584 -0.308 0.000 1.169 312 A CA 1.661 53.546 52.037 -0.254 0.000 0.635 312 A CB -0.794 18.060 19.000 -0.242 0.000 0.810 312 A HN 0.458 nan 8.150 nan 0.000 0.445 313 D N -1.064 119.089 120.400 -0.411 0.000 2.218 313 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 313 D C 1.589 177.711 176.300 -0.296 0.000 0.976 313 D CA 1.053 54.802 54.000 -0.418 0.000 0.853 313 D CB -0.163 40.349 40.800 -0.480 0.000 0.939 313 D HN 0.593 nan 8.370 nan 0.000 0.481 314 H N -0.243 118.771 119.070 -0.092 0.000 2.355 314 H HA 0.086 4.642 4.556 -0.000 0.000 0.303 314 H C 2.424 177.674 175.328 -0.130 0.000 1.061 314 H CA 0.378 56.389 56.048 -0.062 0.000 1.368 314 H CB -0.265 29.516 29.762 0.032 0.000 1.412 314 H HN 0.176 nan 8.280 nan 0.000 0.523 315 L N 0.479 121.648 121.223 -0.089 0.000 2.079 315 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 315 L C 2.606 179.334 176.870 -0.237 0.000 1.081 315 L CA 0.989 55.709 54.840 -0.200 0.000 0.752 315 L CB -0.403 41.467 42.059 -0.314 0.000 0.896 315 L HN 0.162 nan 8.230 nan 0.000 0.433 316 I N 0.027 120.455 120.570 -0.237 0.000 2.454 316 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 316 I C 2.230 178.180 176.117 -0.278 0.000 1.156 316 I CA 1.297 62.418 61.300 -0.298 0.000 1.433 316 I CB 0.020 37.917 38.000 -0.171 0.000 1.082 316 I HN 0.345 nan 8.210 nan 0.000 0.432 317 E N 0.308 120.411 120.200 -0.161 0.000 2.274 317 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 317 E C 1.449 177.968 176.600 -0.134 0.000 0.996 317 E CA 0.741 57.076 56.400 -0.108 0.000 0.840 317 E CB 0.119 29.798 29.700 -0.036 0.000 0.772 317 E HN 0.489 nan 8.360 nan 0.000 0.491 318 K N -0.237 120.058 120.400 -0.176 0.000 2.358 318 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 318 K C 1.706 178.155 176.600 -0.252 0.000 1.030 318 K CA -0.110 56.078 56.287 -0.166 0.000 1.097 318 K CB 0.716 33.141 32.500 -0.124 0.000 0.862 318 K HN -0.125 nan 8.250 nan 0.000 0.534 319 S N 1.487 116.925 115.700 -0.435 0.000 2.368 319 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 319 S C 1.686 175.970 174.600 -0.527 0.000 1.029 319 S CA 0.845 58.629 58.200 -0.693 0.000 0.988 319 S CB -0.066 62.250 63.200 -1.473 0.000 0.838 319 S HN 0.218 nan 8.310 nan 0.000 0.462 320 L N 2.535 123.553 121.223 -0.343 0.000 2.012 320 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 320 L C 1.620 178.474 176.870 -0.027 0.000 1.073 320 L CA 1.920 56.770 54.840 0.017 0.000 0.748 320 L CB -0.935 41.180 42.059 0.095 0.000 0.891 320 L HN 0.132 nan 8.230 nan 0.000 0.431 321 D N -0.401 119.957 120.400 -0.070 0.000 2.123 321 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 321 D C 2.139 178.404 176.300 -0.059 0.000 0.992 321 D CA 1.393 55.362 54.000 -0.053 0.000 0.833 321 D CB -0.019 40.747 40.800 -0.058 0.000 0.954 321 D HN 0.220 nan 8.370 nan 0.000 0.455 322 K N 0.895 121.236 120.400 -0.099 0.000 2.026 322 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 322 K C 2.024 178.573 176.600 -0.085 0.000 1.048 322 K CA 0.570 56.799 56.287 -0.096 0.000 0.929 322 K CB -0.768 31.647 32.500 -0.142 0.000 0.713 322 K HN 0.064 nan 8.250 nan 0.000 0.439 323 L N 1.605 122.782 121.223 -0.076 0.000 2.079 323 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 323 L C 1.955 178.813 176.870 -0.020 0.000 1.081 323 L CA 1.965 56.777 54.840 -0.046 0.000 0.752 323 L CB -0.995 41.108 42.059 0.073 0.000 0.896 323 L HN 0.423 nan 8.230 nan 0.000 0.433 324 N N 0.111 118.807 118.700 -0.007 0.000 2.142 324 N HA -0.251 4.489 4.740 -0.000 0.000 0.186 324 N C 1.799 177.310 175.510 0.001 0.000 1.023 324 N CA 1.601 54.651 53.050 0.001 0.000 0.852 324 N CB 0.018 38.506 38.487 0.000 0.000 0.998 324 N HN 0.782 nan 8.380 nan 0.000 0.424 325 E N 0.400 120.597 120.200 -0.006 0.000 2.106 325 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 325 E C 2.178 178.793 176.600 0.026 0.000 0.984 325 E CA 0.863 57.266 56.400 0.006 0.000 0.806 325 E CB -0.389 29.312 29.700 0.002 0.000 0.750 325 E HN 0.373 nan 8.360 nan 0.000 0.458 326 I N 1.048 121.632 120.570 0.023 0.000 2.179 326 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 326 I C 2.501 178.691 176.117 0.122 0.000 1.088 326 I CA 1.211 62.559 61.300 0.080 0.000 1.357 326 I CB -0.203 37.777 38.000 -0.033 0.000 1.051 326 I HN 0.187 nan 8.210 nan 0.000 0.409 327 I N -0.227 120.392 120.570 0.082 0.000 2.439 327 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 327 I C 2.553 178.673 176.117 0.006 0.000 1.139 327 I CA 0.866 62.205 61.300 0.065 0.000 1.438 327 I CB -0.290 37.744 38.000 0.055 0.000 1.085 327 I HN 0.127 nan 8.210 nan 0.000 0.427 328 S N 0.508 116.214 115.700 0.010 0.000 2.383 328 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 328 S C 1.957 176.553 174.600 -0.008 0.000 1.030 328 S CA 1.479 59.678 58.200 -0.002 0.000 1.002 328 S CB -0.203 62.999 63.200 0.003 0.000 0.829 328 S HN 0.430 nan 8.310 nan 0.000 0.467 329 M N 0.581 120.183 119.600 0.004 0.000 2.558 329 M HA 0.120 4.600 4.480 -0.000 0.000 0.255 329 M C -0.067 176.213 176.300 -0.034 0.000 1.113 329 M CA 0.731 56.032 55.300 0.001 0.000 1.097 329 M CB 0.252 32.871 32.600 0.033 0.000 1.426 329 M HN 0.133 nan 8.290 nan 0.000 0.488 330 N N 0.791 119.439 118.700 -0.087 0.000 2.732 330 N HA 0.393 5.133 4.740 -0.000 0.000 0.230 330 N C -0.866 174.442 175.510 -0.338 0.000 1.487 330 N CA 0.270 53.188 53.050 -0.219 0.000 0.765 330 N CB 0.802 39.112 38.487 -0.295 0.000 1.384 330 N HN 0.351 nan 8.380 nan 0.000 0.530 331 G N 0.259 108.948 108.800 -0.185 0.000 2.351 331 G HA2 0.128 4.088 3.960 -0.000 0.000 0.279 331 G HA3 0.128 4.088 3.960 -0.000 0.000 0.279 331 G C -2.181 172.676 174.900 -0.071 0.000 1.297 331 G CA -0.762 44.250 45.100 -0.147 0.000 0.886 331 G HN 0.177 nan 8.290 nan 0.000 0.493 332 D N 0.259 120.632 120.400 -0.045 0.000 2.460 332 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 332 D C 1.562 177.852 176.300 -0.016 0.000 1.079 332 D CA -0.413 53.570 54.000 -0.028 0.000 0.864 332 D CB 1.440 42.225 40.800 -0.025 0.000 1.048 332 D HN 0.192 nan 8.370 nan 0.000 0.523 333 V N 3.113 123.019 119.914 -0.013 0.000 2.720 333 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 333 V C 2.553 178.643 176.094 -0.007 0.000 1.082 333 V CA 2.212 64.508 62.300 -0.007 0.000 1.101 333 V CB -1.030 30.790 31.823 -0.006 0.000 0.693 333 V HN 0.734 nan 8.190 nan 0.000 0.479 334 T N -1.324 113.224 114.554 -0.009 0.000 2.737 334 T HA -0.284 4.066 4.350 -0.000 0.000 0.265 334 T C 1.900 176.594 174.700 -0.010 0.000 1.038 334 T CA 1.710 63.805 62.100 -0.009 0.000 1.144 334 T CB -0.313 68.549 68.868 -0.009 0.000 0.866 334 T HN 0.428 nan 8.240 nan 0.000 0.434 335 K N 0.239 120.633 120.400 -0.011 0.000 2.103 335 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 335 K C 2.257 178.849 176.600 -0.013 0.000 1.048 335 K CA 1.304 57.583 56.287 -0.013 0.000 0.930 335 K CB -0.378 32.113 32.500 -0.014 0.000 0.716 335 K HN 0.330 nan 8.250 nan 0.000 0.444 336 L N 1.470 122.687 121.223 -0.010 0.000 2.093 336 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 336 L C 1.625 178.489 176.870 -0.009 0.000 1.085 336 L CA 1.803 56.637 54.840 -0.010 0.000 0.755 336 L CB -0.185 41.873 42.059 -0.001 0.000 0.904 336 L HN 0.026 nan 8.230 nan 0.000 0.435 337 K N -1.006 119.390 120.400 -0.007 0.000 2.217 337 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 337 K C 1.970 178.565 176.600 -0.009 0.000 1.051 337 K CA 1.524 57.808 56.287 -0.006 0.000 0.952 337 K CB -0.343 32.154 32.500 -0.004 0.000 0.736 337 K HN 0.631 nan 8.250 nan 0.000 0.453 338 T N -0.108 114.439 114.554 -0.011 0.000 2.857 338 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 338 T C 1.883 176.574 174.700 -0.016 0.000 1.048 338 T CA 0.598 62.691 62.100 -0.012 0.000 1.139 338 T CB -0.096 68.765 68.868 -0.013 0.000 0.874 338 T HN -0.074 nan 8.240 nan 0.000 0.455 339 I N 1.409 121.967 120.570 -0.020 0.000 2.252 339 I HA -0.047 4.123 4.170 -0.000 0.000 0.245 339 I C 2.719 178.821 176.117 -0.026 0.000 1.102 339 I CA 0.680 61.963 61.300 -0.028 0.000 1.385 339 I CB -1.224 36.753 38.000 -0.037 0.000 1.064 339 I HN 0.196 nan 8.210 nan 0.000 0.414 340 V N 0.475 120.378 119.914 -0.018 0.000 2.490 340 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 340 V C 2.629 178.717 176.094 -0.010 0.000 1.061 340 V CA 1.134 63.427 62.300 -0.011 0.000 1.064 340 V CB -0.470 31.353 31.823 -0.001 0.000 0.670 340 V HN 0.182 nan 8.190 nan 0.000 0.461 341 V N -0.152 119.756 119.914 -0.011 0.000 2.283 341 V HA -0.225 3.895 4.120 -0.000 0.000 0.243 341 V C 2.375 178.462 176.094 -0.012 0.000 1.039 341 V CA 1.926 64.221 62.300 -0.009 0.000 1.016 341 V CB -0.629 31.189 31.823 -0.009 0.000 0.650 341 V HN 0.531 nan 8.190 nan 0.000 0.449 342 K N 0.396 120.787 120.400 -0.016 0.000 2.281 342 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 342 K C 1.600 178.188 176.600 -0.019 0.000 1.046 342 K CA 1.560 57.836 56.287 -0.017 0.000 0.938 342 K CB -0.222 32.265 32.500 -0.021 0.000 0.737 342 K HN 0.397 nan 8.250 nan 0.000 0.458 343 S N 0.404 116.091 115.700 -0.022 0.000 2.583 343 S HA 0.174 4.644 4.470 -0.000 0.000 0.239 343 S C -0.053 174.538 174.600 -0.015 0.000 0.966 343 S CA -0.307 57.878 58.200 -0.024 0.000 0.973 343 S CB 0.317 63.495 63.200 -0.036 0.000 0.794 343 S HN 0.244 nan 8.310 nan 0.000 0.463 344 S N -0.216 115.477 115.700 -0.012 0.000 4.001 344 S HA -0.072 4.398 4.470 -0.000 0.000 0.628 344 S C 0.436 175.033 174.600 -0.005 0.000 2.073 344 S CA 0.591 58.786 58.200 -0.007 0.000 3.995 344 S CB -1.403 61.794 63.200 -0.006 0.000 0.226 344 S HN 0.896 nan 8.310 nan 0.000 0.729 345 G N 0.000 108.799 108.800 -0.001 0.000 5.446 345 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 345 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 345 G CA 0.000 45.101 45.100 0.001 0.000 0.502 345 G HN 0.000 nan 8.290 nan 0.000 0.925