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 1vqv_1_A DATA FIRST_RESID 2 DATA SEQUENCE RLKELXXXGL IDLIKKTLES KVIXDDTAPV XXXSKKLLLT TDVLNEGVHF DATA SEQUENCE LRSYIPEAVG WKAISVNVSD VIANGGLPKW ALISLNLPED LEVSYVERFY DATA SEQUENCE IGVKRACEFY KCEVVGGNIS KSEKIGISVF LVGETERFVG RDGARLGDSV DATA SEQUENCE FVSGTLGDSR AGLELLLXEK EEYEPFELAL IQRHLRPTAR IDYVKHIQKY DATA SEQUENCE ANASXDISDG LVADANHLAQ RSGVKIEILS EKLPLSNELK XYCEKYGKNP DATA SEQUENCE IEYALFGGED YQLLFTHPKE RWNPFLDXTE IGRVEEGXGV FVDGKKVEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.006 0.000 0.893 2 R CA 0.000 56.103 56.100 0.005 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 L N 1.192 122.419 121.223 0.007 0.000 2.012 3 L HA -0.264 4.076 4.340 0.000 0.000 0.210 3 L C 1.821 178.696 176.870 0.008 0.000 1.073 3 L CA 2.159 57.004 54.840 0.009 0.000 0.748 3 L CB -0.521 41.544 42.059 0.011 0.000 0.891 3 L HN 0.553 nan 8.230 nan 0.000 0.431 4 K N 0.413 120.816 120.400 0.005 0.000 2.147 4 K HA -0.154 4.166 4.320 0.000 0.000 0.205 4 K C 1.611 178.213 176.600 0.003 0.000 1.049 4 K CA 1.175 57.464 56.287 0.004 0.000 0.936 4 K CB -0.546 31.954 32.500 0.000 0.000 0.722 4 K HN 0.262 nan 8.250 nan 0.000 0.446 5 E N 0.143 120.345 120.200 0.003 0.000 2.472 5 E HA -0.031 4.319 4.350 0.000 0.000 0.200 5 E C 0.034 176.637 176.600 0.004 0.000 1.046 5 E CA -0.069 56.333 56.400 0.003 0.000 0.871 5 E CB 0.026 29.728 29.700 0.003 0.000 0.806 5 E HN 0.096 nan 8.360 nan 0.000 0.533 11 L N 1.922 123.158 121.223 0.022 0.000 2.145 11 L HA 0.456 4.796 4.340 0.000 0.000 0.201 11 L C 2.657 179.542 176.870 0.025 0.000 1.075 11 L CA 1.457 56.310 54.840 0.022 0.000 0.773 11 L CB -0.677 41.396 42.059 0.024 0.000 0.936 11 L HN 0.422 nan 8.230 nan 0.000 0.451 12 I N -0.012 120.575 120.570 0.029 0.000 2.091 12 I HA -0.306 3.864 4.170 0.000 0.000 0.239 12 I C 1.821 177.955 176.117 0.028 0.000 1.061 12 I CA 1.594 62.913 61.300 0.032 0.000 1.317 12 I CB -1.055 36.969 38.000 0.039 0.000 1.031 12 I HN 0.210 nan 8.210 nan 0.000 0.401 13 D N 0.897 121.313 120.400 0.025 0.000 2.315 13 D HA -0.172 4.468 4.640 0.000 0.000 0.211 13 D C 1.975 178.286 176.300 0.018 0.000 0.977 13 D CA 1.202 55.214 54.000 0.021 0.000 0.894 13 D CB -0.190 40.621 40.800 0.018 0.000 0.910 13 D HN 0.302 nan 8.370 nan 0.000 0.490 14 L N -0.122 121.112 121.223 0.018 0.000 2.249 14 L HA 0.103 4.443 4.340 0.000 0.000 0.207 14 L C 2.007 178.887 176.870 0.017 0.000 1.090 14 L CA 0.606 55.455 54.840 0.016 0.000 0.802 14 L CB 0.104 42.172 42.059 0.015 0.000 0.947 14 L HN -0.072 nan 8.230 nan 0.000 0.453 15 I N -0.584 119.998 120.570 0.020 0.000 2.110 15 I HA -0.290 3.880 4.170 0.000 0.000 0.236 15 I C 2.285 178.414 176.117 0.020 0.000 1.068 15 I CA 1.229 62.542 61.300 0.021 0.000 1.333 15 I CB -0.454 37.562 38.000 0.026 0.000 1.054 15 I HN 0.145 nan 8.210 nan 0.000 0.402 16 K N 0.874 121.287 120.400 0.022 0.000 2.127 16 K HA -0.294 4.026 4.320 0.000 0.000 0.208 16 K C 2.089 178.699 176.600 0.016 0.000 1.047 16 K CA 1.798 58.098 56.287 0.021 0.000 0.927 16 K CB -0.252 32.262 32.500 0.023 0.000 0.716 16 K HN 0.223 nan 8.250 nan 0.000 0.450 17 K N 0.582 120.991 120.400 0.016 0.000 1.965 17 K HA -0.150 4.170 4.320 0.000 0.000 0.218 17 K C 2.118 178.725 176.600 0.011 0.000 1.048 17 K CA 2.236 58.530 56.287 0.013 0.000 0.960 17 K CB -0.331 32.177 32.500 0.012 0.000 0.732 17 K HN -0.021 nan 8.250 nan 0.000 0.444 18 T N 1.556 116.117 114.554 0.012 0.000 2.684 18 T HA -0.208 4.142 4.350 0.000 0.000 0.267 18 T C 1.668 176.374 174.700 0.010 0.000 1.032 18 T CA 1.872 63.978 62.100 0.010 0.000 1.155 18 T CB -0.193 68.681 68.868 0.011 0.000 0.857 18 T HN 0.199 nan 8.240 nan 0.000 0.457 19 L N 0.427 121.656 121.223 0.011 0.000 2.270 19 L HA 0.231 4.571 4.340 0.000 0.000 0.210 19 L C 1.227 178.102 176.870 0.008 0.000 1.104 19 L CA 0.681 55.526 54.840 0.010 0.000 0.804 19 L CB -0.794 41.273 42.059 0.012 0.000 0.937 19 L HN 0.461 nan 8.230 nan 0.000 0.450 20 E N 0.798 121.003 120.200 0.009 0.000 2.689 20 E HA -0.129 4.221 4.350 0.000 0.000 0.165 20 E C -0.109 176.496 176.600 0.008 0.000 1.609 20 E CA 0.551 56.956 56.400 0.008 0.000 0.674 20 E CB -2.263 27.440 29.700 0.006 0.000 1.103 20 E HN 0.408 nan 8.360 nan 0.000 0.373 21 S N -0.993 114.713 115.700 0.011 0.000 2.595 21 S HA 0.931 5.401 4.470 0.000 0.000 0.281 21 S C 1.195 175.803 174.600 0.013 0.000 1.117 21 S CA -0.166 58.040 58.200 0.010 0.000 0.873 21 S CB 1.855 65.062 63.200 0.012 0.000 1.108 21 S HN 1.406 nan 8.310 nan 0.000 0.477 22 K N -0.221 120.186 120.400 0.012 0.000 2.380 22 K HA 0.522 4.842 4.320 0.000 0.000 0.198 22 K C 0.470 177.082 176.600 0.020 0.000 1.070 22 K CA 0.757 57.055 56.287 0.017 0.000 1.040 22 K CB -0.022 32.487 32.500 0.015 0.000 0.903 22 K HN 0.939 nan 8.250 nan 0.000 0.549 23 V N -0.797 119.124 119.914 0.013 0.000 2.293 23 V HA 0.825 4.945 4.120 0.000 0.000 0.275 23 V C -0.366 175.740 176.094 0.021 0.000 1.021 23 V CA -0.865 61.443 62.300 0.013 0.000 0.815 23 V CB -0.468 31.352 31.823 -0.005 0.000 1.025 23 V HN 0.283 nan 8.190 nan 0.000 0.448 27 D N -0.770 119.706 120.400 0.126 0.000 2.596 27 D HA 0.606 5.246 4.640 0.000 0.000 0.262 27 D C -0.695 175.669 176.300 0.106 0.000 1.210 27 D CA 0.333 54.410 54.000 0.129 0.000 0.873 27 D CB 2.165 43.071 40.800 0.177 0.000 1.408 27 D HN 0.293 nan 8.370 nan 0.000 0.441 28 T N -1.676 112.908 114.554 0.049 0.000 2.792 28 T HA 0.772 5.122 4.350 0.000 0.000 0.280 28 T C -0.560 174.084 174.700 -0.094 0.000 0.990 28 T CA -0.904 61.182 62.100 -0.024 0.000 0.960 28 T CB 1.365 70.231 68.868 -0.002 0.000 0.939 28 T HN 0.391 nan 8.240 nan 0.000 0.439 29 A N 4.955 127.610 122.820 -0.275 0.000 2.260 29 A HA 0.729 5.049 4.320 0.000 0.000 0.312 29 A C -2.696 174.761 177.584 -0.211 0.000 1.321 29 A CA -1.378 50.451 52.037 -0.347 0.000 0.928 29 A CB -0.123 18.339 19.000 -0.898 0.000 1.158 29 A HN 0.715 nan 8.150 nan 0.000 0.542 30 P HA 0.509 nan 4.420 nan 0.000 0.307 30 P C -0.570 176.705 177.300 -0.042 0.000 1.450 30 P CA -0.439 62.623 63.100 -0.064 0.000 1.026 30 P CB 1.860 33.541 31.700 -0.031 0.000 1.040 36 K N 1.706 122.121 120.400 0.024 0.000 2.502 36 K HA 0.794 5.114 4.320 0.000 0.000 0.252 36 K C -0.652 175.967 176.600 0.031 0.000 1.043 36 K CA -0.508 55.795 56.287 0.027 0.000 0.999 36 K CB 0.132 32.650 32.500 0.030 0.000 1.343 36 K HN 0.340 nan 8.250 nan 0.000 0.513 37 K N 0.725 121.148 120.400 0.038 0.000 2.182 37 K HA 0.508 4.828 4.320 0.000 0.000 0.262 37 K C -0.782 175.848 176.600 0.050 0.000 0.957 37 K CA -0.529 55.780 56.287 0.036 0.000 0.842 37 K CB 1.309 33.837 32.500 0.046 0.000 1.099 37 K HN 0.455 nan 8.250 nan 0.000 0.438 38 L N 4.101 125.352 121.223 0.046 0.000 2.325 38 L HA 0.450 4.791 4.340 0.000 0.000 0.279 38 L C -0.441 176.463 176.870 0.057 0.000 1.054 38 L CA -0.872 54.011 54.840 0.073 0.000 0.804 38 L CB 0.935 43.051 42.059 0.095 0.000 1.200 38 L HN 0.402 nan 8.230 nan 0.000 0.436 39 L N 5.024 126.291 121.223 0.074 0.000 2.316 39 L HA 0.474 4.814 4.340 0.000 0.000 0.280 39 L C -0.650 176.270 176.870 0.084 0.000 1.006 39 L CA -0.430 54.457 54.840 0.079 0.000 0.836 39 L CB 1.489 43.607 42.059 0.099 0.000 1.221 39 L HN 0.440 nan 8.230 nan 0.000 0.418 40 L N 2.953 124.223 121.223 0.078 0.000 2.289 40 L HA 0.621 4.961 4.340 0.000 0.000 0.285 40 L C 0.122 177.054 176.870 0.103 0.000 1.049 40 L CA -0.107 54.792 54.840 0.097 0.000 0.804 40 L CB 1.716 43.824 42.059 0.082 0.000 1.195 40 L HN 0.493 nan 8.230 nan 0.000 0.428 41 T N 0.971 115.599 114.554 0.123 0.000 2.923 41 T HA 0.487 4.837 4.350 0.000 0.000 0.311 41 T C -1.001 173.770 174.700 0.118 0.000 1.183 41 T CA -0.295 61.866 62.100 0.102 0.000 1.020 41 T CB 2.110 71.013 68.868 0.058 0.000 1.165 41 T HN 0.660 nan 8.240 nan 0.000 0.482 42 T N 2.416 117.006 114.554 0.059 0.000 2.893 42 T HA 0.678 5.028 4.350 0.000 0.000 0.293 42 T C -1.966 172.658 174.700 -0.127 0.000 1.027 42 T CA -0.662 61.390 62.100 -0.080 0.000 0.988 42 T CB 1.329 70.193 68.868 -0.006 0.000 1.043 42 T HN 0.787 nan 8.240 nan 0.000 0.461 43 D N 1.975 122.241 120.400 -0.223 0.000 2.581 43 D HA 0.594 5.234 4.640 0.000 0.000 0.232 43 D C -1.353 174.816 176.300 -0.218 0.000 1.143 43 D CA -0.742 53.157 54.000 -0.167 0.000 0.881 43 D CB 1.784 42.512 40.800 -0.120 0.000 1.500 43 D HN 0.510 nan 8.370 nan 0.000 0.458 44 V N 1.113 120.903 119.914 -0.208 0.000 2.686 44 V HA 0.540 4.660 4.120 0.000 0.000 0.306 44 V C -1.635 174.217 176.094 -0.403 0.000 1.065 44 V CA -0.670 61.496 62.300 -0.224 0.000 0.894 44 V CB 1.544 33.283 31.823 -0.139 0.000 1.004 44 V HN 0.622 nan 8.190 nan 0.000 0.424 45 L N 6.532 127.632 121.223 -0.204 0.000 2.372 45 L HA 0.649 4.989 4.340 0.000 0.000 0.274 45 L C -0.812 176.272 176.870 0.358 0.000 0.988 45 L CA -0.549 54.262 54.840 -0.048 0.000 0.833 45 L CB 1.974 44.084 42.059 0.084 0.000 1.236 45 L HN 0.592 nan 8.230 nan 0.000 0.410 46 N N 2.321 121.389 118.700 0.613 0.000 2.342 46 N HA 0.183 4.923 4.740 0.000 0.000 0.293 46 N C -0.584 174.865 175.510 -0.101 0.000 1.026 46 N CA -0.572 52.663 53.050 0.308 0.000 0.857 46 N CB 2.523 41.138 38.487 0.214 0.000 1.256 46 N HN 0.558 nan 8.380 nan 0.000 0.484 47 E N 0.576 120.495 120.200 -0.468 0.000 2.452 47 E HA 0.198 4.548 4.350 0.000 0.000 0.261 47 E C 0.862 177.160 176.600 -0.504 0.000 0.987 47 E CA 0.851 56.680 56.400 -0.952 0.000 0.926 47 E CB 0.150 29.494 29.700 -0.594 0.000 0.934 47 E HN 0.782 nan 8.360 nan 0.000 0.452 48 G N 2.366 110.859 108.800 -0.512 0.000 2.299 48 G HA2 -0.297 3.663 3.960 0.000 0.000 0.237 48 G HA3 -0.297 3.663 3.960 0.000 0.000 0.237 48 G C 0.666 175.423 174.900 -0.237 0.000 1.027 48 G CA 0.252 45.175 45.100 -0.294 0.000 0.619 48 G HN 0.484 nan 8.290 nan 0.000 0.513 49 V N -0.282 119.471 119.914 -0.268 0.000 2.784 49 V HA 0.221 4.341 4.120 0.000 0.000 0.231 49 V C 1.932 177.867 176.094 -0.265 0.000 1.128 49 V CA 2.051 64.177 62.300 -0.290 0.000 1.178 49 V CB -0.525 31.053 31.823 -0.407 0.000 0.943 49 V HN 0.381 nan 8.190 nan 0.000 0.500 50 H N 0.326 119.434 119.070 0.064 0.000 2.502 50 H HA 0.295 4.851 4.556 0.000 0.000 0.283 50 H C 0.173 175.751 175.328 0.418 0.000 1.015 50 H CA 1.185 57.380 56.048 0.246 0.000 1.298 50 H CB 0.060 30.010 29.762 0.312 0.000 1.411 50 H HN 0.526 nan 8.280 nan 0.000 0.556 51 F N -2.472 117.584 119.950 0.176 0.000 2.877 51 F HA 0.533 5.060 4.527 0.000 0.000 0.319 51 F C -2.231 173.407 175.800 -0.269 0.000 1.174 51 F CA -1.625 56.432 58.000 0.095 0.000 0.903 51 F CB 1.325 40.456 39.000 0.219 0.000 1.357 51 F HN -0.333 nan 8.300 nan 0.000 0.472 52 L N 1.782 122.532 121.223 -0.788 0.000 2.354 52 L HA 0.556 4.896 4.340 0.000 0.000 0.269 52 L C 1.146 177.848 176.870 -0.281 0.000 1.005 52 L CA -1.050 53.375 54.840 -0.691 0.000 0.819 52 L CB 2.121 43.710 42.059 -0.782 0.000 1.311 52 L HN 0.882 nan 8.230 nan 0.000 0.423 53 R N 0.532 120.954 120.500 -0.130 0.000 2.293 53 R HA -0.129 4.212 4.340 0.000 0.000 0.219 53 R C 1.705 178.106 176.300 0.169 0.000 1.091 53 R CA 1.538 57.684 56.100 0.078 0.000 1.004 53 R CB 0.156 30.415 30.300 -0.070 0.000 0.865 53 R HN 0.819 nan 8.270 nan 0.000 0.469 54 S N -1.022 114.721 115.700 0.071 0.000 2.527 54 S HA 0.016 4.486 4.470 0.000 0.000 0.222 54 S C 0.182 174.984 174.600 0.338 0.000 0.985 54 S CA -0.347 57.957 58.200 0.173 0.000 0.921 54 S CB -0.062 63.220 63.200 0.136 0.000 0.772 54 S HN 0.097 nan 8.310 nan 0.000 0.529 55 Y N 3.137 123.570 120.300 0.221 0.000 2.397 55 Y HA 0.365 4.915 4.550 0.000 0.000 0.335 55 Y C 1.073 177.060 175.900 0.145 0.000 1.213 55 Y CA -2.768 55.438 58.100 0.177 0.000 1.391 55 Y CB -0.011 38.575 38.460 0.211 0.000 1.293 55 Y HN 0.245 nan 8.280 nan 0.000 0.557 56 I N 1.895 122.598 120.570 0.222 0.000 2.752 56 I HA 0.073 4.243 4.170 0.000 0.000 0.289 56 I C -1.997 174.129 176.117 0.016 0.000 1.197 56 I CA -1.520 59.833 61.300 0.089 0.000 1.432 56 I CB 0.459 38.470 38.000 0.017 0.000 1.359 56 I HN 0.328 nan 8.210 nan 0.000 0.571 57 P HA -0.190 nan 4.420 nan 0.000 0.216 57 P C 1.402 178.568 177.300 -0.223 0.000 1.150 57 P CA 1.028 63.891 63.100 -0.395 0.000 0.837 57 P CB 0.011 31.215 31.700 -0.827 0.000 0.786 58 E N 0.150 120.250 120.200 -0.166 0.000 2.118 58 E HA -0.207 4.143 4.350 0.000 0.000 0.195 58 E C 1.822 178.346 176.600 -0.127 0.000 0.992 58 E CA 1.672 57.982 56.400 -0.149 0.000 0.804 58 E CB -0.479 29.154 29.700 -0.112 0.000 0.741 58 E HN 0.103 nan 8.360 nan 0.000 0.458 59 A N 0.446 123.204 122.820 -0.103 0.000 1.929 59 A HA -0.071 4.249 4.320 0.000 0.000 0.216 59 A C 2.537 180.090 177.584 -0.051 0.000 1.176 59 A CA 1.209 53.195 52.037 -0.085 0.000 0.628 59 A CB -0.525 18.416 19.000 -0.100 0.000 0.816 59 A HN 0.180 nan 8.150 nan 0.000 0.444 60 V N 0.029 119.896 119.914 -0.077 0.000 2.407 60 V HA -0.178 3.942 4.120 0.000 0.000 0.248 60 V C 2.752 178.769 176.094 -0.129 0.000 1.055 60 V CA 1.894 64.120 62.300 -0.122 0.000 1.049 60 V CB -1.308 30.364 31.823 -0.250 0.000 0.662 60 V HN 0.606 nan 8.190 nan 0.000 0.455 61 G N -1.034 107.596 108.800 -0.283 0.000 2.402 61 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 61 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 61 G C 1.487 176.159 174.900 -0.381 0.000 1.162 61 G CA 0.662 45.300 45.100 -0.769 0.000 0.777 61 G HN 0.616 nan 8.290 nan 0.000 0.539 62 W N 1.651 122.744 121.300 -0.345 0.000 2.388 62 W HA 0.043 4.703 4.660 0.000 0.000 0.294 62 W C 2.147 178.558 176.519 -0.180 0.000 1.212 62 W CA 1.393 58.593 57.345 -0.241 0.000 1.271 62 W CB -0.175 29.146 29.460 -0.231 0.000 1.126 62 W HN 0.249 nan 8.180 nan 0.000 0.535 63 K N 0.670 121.106 120.400 0.059 0.000 2.211 63 K HA -0.093 4.227 4.320 0.000 0.000 0.203 63 K C 2.262 178.794 176.600 -0.114 0.000 1.050 63 K CA 1.379 57.643 56.287 -0.038 0.000 0.945 63 K CB -0.297 32.173 32.500 -0.050 0.000 0.732 63 K HN 0.019 nan 8.250 nan 0.000 0.451 64 A N 1.166 123.917 122.820 -0.115 0.000 1.933 64 A HA -0.128 4.192 4.320 0.000 0.000 0.218 64 A C 1.913 179.428 177.584 -0.115 0.000 1.175 64 A CA 1.130 53.115 52.037 -0.087 0.000 0.628 64 A CB -0.323 18.669 19.000 -0.013 0.000 0.814 64 A HN 0.232 nan 8.150 nan 0.000 0.444 65 I N -0.673 119.794 120.570 -0.170 0.000 2.339 65 I HA -0.080 4.090 4.170 0.000 0.000 0.245 65 I C 2.576 178.575 176.117 -0.196 0.000 1.096 65 I CA 1.312 62.513 61.300 -0.165 0.000 1.408 65 I CB -1.534 36.350 38.000 -0.193 0.000 1.092 65 I HN 0.201 nan 8.210 nan 0.000 0.423 66 S N 1.030 116.582 115.700 -0.246 0.000 2.365 66 S HA -0.155 4.315 4.470 0.000 0.000 0.225 66 S C 2.277 176.755 174.600 -0.203 0.000 1.039 66 S CA 1.422 59.472 58.200 -0.248 0.000 1.033 66 S CB -0.385 62.702 63.200 -0.189 0.000 0.887 66 S HN 0.226 nan 8.310 nan 0.000 0.447 67 V N 2.825 122.658 119.914 -0.135 0.000 2.324 67 V HA -0.211 3.909 4.120 0.000 0.000 0.250 67 V C 2.152 178.221 176.094 -0.041 0.000 1.060 67 V CA 1.735 64.024 62.300 -0.018 0.000 1.042 67 V CB -0.706 31.134 31.823 0.027 0.000 0.650 67 V HN 0.458 nan 8.190 nan 0.000 0.450 68 N N -0.145 118.502 118.700 -0.088 0.000 2.270 68 N HA -0.074 4.666 4.740 0.000 0.000 0.181 68 N C 1.687 177.128 175.510 -0.115 0.000 1.016 68 N CA 1.091 54.093 53.050 -0.080 0.000 0.870 68 N CB -0.127 38.317 38.487 -0.072 0.000 0.979 68 N HN 0.376 nan 8.380 nan 0.000 0.431 69 V N 0.633 120.420 119.914 -0.211 0.000 2.667 69 V HA -0.095 4.025 4.120 0.000 0.000 0.252 69 V C 2.071 178.020 176.094 -0.242 0.000 1.065 69 V CA 1.176 63.291 62.300 -0.308 0.000 1.083 69 V CB -0.433 30.983 31.823 -0.678 0.000 0.692 69 V HN 0.229 nan 8.190 nan 0.000 0.468 70 S N -0.144 115.452 115.700 -0.173 0.000 2.423 70 S HA -0.172 4.298 4.470 0.000 0.000 0.231 70 S C 1.674 176.245 174.600 -0.049 0.000 1.014 70 S CA 1.272 59.422 58.200 -0.084 0.000 0.965 70 S CB -0.270 62.942 63.200 0.020 0.000 0.785 70 S HN 0.659 nan 8.310 nan 0.000 0.495 71 D N 0.944 121.320 120.400 -0.040 0.000 2.137 71 D HA -0.008 4.632 4.640 0.000 0.000 0.202 71 D C 2.052 178.344 176.300 -0.013 0.000 0.970 71 D CA 0.803 54.794 54.000 -0.014 0.000 0.837 71 D CB -0.208 40.593 40.800 0.001 0.000 0.981 71 D HN 0.217 nan 8.370 nan 0.000 0.475 72 V N 1.434 121.328 119.914 -0.034 0.000 2.343 72 V HA -0.213 3.907 4.120 0.000 0.000 0.247 72 V C 2.474 178.541 176.094 -0.045 0.000 1.051 72 V CA 0.974 63.257 62.300 -0.028 0.000 1.036 72 V CB -0.243 31.543 31.823 -0.062 0.000 0.654 72 V HN 0.067 nan 8.190 nan 0.000 0.451 73 I N 0.822 121.347 120.570 -0.075 0.000 2.179 73 I HA -0.194 3.976 4.170 0.000 0.000 0.242 73 I C 2.537 178.621 176.117 -0.055 0.000 1.088 73 I CA 1.641 62.899 61.300 -0.070 0.000 1.357 73 I CB -0.983 36.964 38.000 -0.087 0.000 1.051 73 I HN 0.216 nan 8.210 nan 0.000 0.409 74 A N 0.041 122.830 122.820 -0.051 0.000 2.032 74 A HA -0.201 4.119 4.320 0.000 0.000 0.221 74 A C 1.826 179.363 177.584 -0.078 0.000 1.165 74 A CA 1.882 53.890 52.037 -0.050 0.000 0.645 74 A CB -0.698 18.285 19.000 -0.029 0.000 0.807 74 A HN 0.520 nan 8.150 nan 0.000 0.453 75 N N -0.875 117.774 118.700 -0.084 0.000 2.268 75 N HA 0.209 4.949 4.740 0.000 0.000 0.204 75 N C 0.910 176.328 175.510 -0.153 0.000 1.124 75 N CA 0.904 53.846 53.050 -0.181 0.000 0.838 75 N CB 0.432 38.864 38.487 -0.091 0.000 0.994 75 N HN 0.625 nan 8.380 nan 0.000 0.489 76 G N -0.216 108.528 108.800 -0.093 0.000 2.149 76 G HA2 -0.171 3.789 3.960 0.000 0.000 0.235 76 G HA3 -0.171 3.789 3.960 0.000 0.000 0.235 76 G C 0.292 175.167 174.900 -0.042 0.000 1.018 76 G CA 0.070 45.126 45.100 -0.073 0.000 0.728 76 G HN 0.594 nan 8.290 nan 0.000 0.508 77 G N -1.200 107.581 108.800 -0.032 0.000 2.568 77 G HA2 0.749 4.709 3.960 0.000 0.000 0.313 77 G HA3 0.749 4.709 3.960 0.000 0.000 0.313 77 G C -0.528 174.338 174.900 -0.057 0.000 1.227 77 G CA -1.160 43.924 45.100 -0.028 0.000 0.979 77 G HN 0.592 nan 8.290 nan 0.000 0.486 78 L N 1.903 123.081 121.223 -0.076 0.000 2.322 78 L HA 0.396 4.736 4.340 0.000 0.000 0.281 78 L C -1.954 174.828 176.870 -0.147 0.000 1.014 78 L CA -2.013 52.763 54.840 -0.106 0.000 0.815 78 L CB 2.691 44.686 42.059 -0.107 0.000 1.247 78 L HN 0.328 nan 8.230 nan 0.000 0.421 79 P HA 0.089 nan 4.420 nan 0.000 0.271 79 P C -0.760 176.378 177.300 -0.270 0.000 1.226 79 P CA -0.219 62.774 63.100 -0.179 0.000 0.765 79 P CB 1.726 33.333 31.700 -0.156 0.000 0.835 80 K N 2.265 122.415 120.400 -0.417 0.000 2.309 80 K HA 0.188 4.508 4.320 0.000 0.000 0.210 80 K C 0.393 176.486 176.600 -0.844 0.000 1.114 80 K CA 1.054 56.842 56.287 -0.832 0.000 0.912 80 K CB 0.272 31.868 32.500 -1.507 0.000 1.198 80 K HN 0.554 nan 8.250 nan 0.000 0.471 81 W N 0.764 122.076 121.300 0.021 0.000 2.736 81 W HA 0.658 5.318 4.660 0.000 0.000 0.335 81 W C -0.660 175.887 176.519 0.046 0.000 1.059 81 W CA -1.236 56.127 57.345 0.030 0.000 1.226 81 W CB 1.375 30.851 29.460 0.027 0.000 1.416 81 W HN -0.056 nan 8.180 nan 0.000 0.505 82 A N 3.375 126.358 122.820 0.272 0.000 2.414 82 A HA 0.888 5.208 4.320 0.000 0.000 0.306 82 A C -1.655 176.058 177.584 0.216 0.000 1.054 82 A CA -0.738 51.422 52.037 0.205 0.000 0.724 82 A CB 1.532 20.610 19.000 0.129 0.000 1.267 82 A HN 0.626 nan 8.150 nan 0.000 0.418 83 L N 2.739 124.110 121.223 0.246 0.000 2.349 83 L HA 0.549 4.889 4.340 0.000 0.000 0.278 83 L C -1.085 175.966 176.870 0.301 0.000 0.996 83 L CA -0.288 54.709 54.840 0.262 0.000 0.825 83 L CB 1.718 43.936 42.059 0.264 0.000 1.243 83 L HN 0.624 nan 8.230 nan 0.000 0.412 84 I N 2.221 122.950 120.570 0.265 0.000 2.382 84 I HA 0.238 4.408 4.170 0.000 0.000 0.286 84 I C -0.128 176.135 176.117 0.244 0.000 1.002 84 I CA -0.121 61.329 61.300 0.250 0.000 1.135 84 I CB 2.087 40.269 38.000 0.303 0.000 1.288 84 I HN 0.462 nan 8.210 nan 0.000 0.448 85 S N 7.416 123.238 115.700 0.203 0.000 2.437 85 S HA 0.668 5.138 4.470 0.000 0.000 0.305 85 S C -0.643 174.012 174.600 0.091 0.000 1.109 85 S CA -0.517 57.786 58.200 0.173 0.000 1.099 85 S CB 0.540 63.878 63.200 0.230 0.000 1.004 85 S HN 0.396 nan 8.310 nan 0.000 0.475 86 L N 5.039 126.306 121.223 0.073 0.000 2.341 86 L HA 0.521 4.861 4.340 0.000 0.000 0.278 86 L C -0.030 176.848 176.870 0.013 0.000 1.005 86 L CA -0.571 54.269 54.840 -0.000 0.000 0.818 86 L CB 1.748 43.776 42.059 -0.052 0.000 1.259 86 L HN 0.633 nan 8.230 nan 0.000 0.418 87 N N 4.842 123.541 118.700 -0.001 0.000 2.546 87 N HA 0.513 5.253 4.740 0.000 0.000 0.238 87 N C -1.269 174.233 175.510 -0.013 0.000 0.984 87 N CA -0.443 52.611 53.050 0.006 0.000 0.935 87 N CB 1.098 39.594 38.487 0.015 0.000 1.122 87 N HN 0.323 nan 8.380 nan 0.000 0.510 88 L N 2.661 123.877 121.223 -0.013 0.000 2.346 88 L HA 0.618 4.958 4.340 0.000 0.000 0.274 88 L C -2.490 174.364 176.870 -0.027 0.000 1.007 88 L CA -2.245 52.577 54.840 -0.029 0.000 0.818 88 L CB 1.826 43.874 42.059 -0.017 0.000 1.284 88 L HN 0.182 nan 8.230 nan 0.000 0.424 89 P HA 0.077 nan 4.420 nan 0.000 0.280 89 P C 0.180 177.463 177.300 -0.027 0.000 1.244 89 P CA -0.500 62.576 63.100 -0.040 0.000 0.784 89 P CB 0.659 32.322 31.700 -0.061 0.000 0.913 90 E N 2.515 122.707 120.200 -0.014 0.000 2.331 90 E HA -0.242 4.108 4.350 0.000 0.000 0.199 90 E C 0.365 176.962 176.600 -0.004 0.000 1.008 90 E CA 1.220 57.618 56.400 -0.004 0.000 0.843 90 E CB -0.476 29.224 29.700 -0.001 0.000 0.761 90 E HN 0.449 nan 8.360 nan 0.000 0.507 91 D N 0.870 121.261 120.400 -0.015 0.000 2.328 91 D HA 0.005 4.645 4.640 0.000 0.000 0.221 91 D C 0.532 176.820 176.300 -0.021 0.000 1.072 91 D CA -0.395 53.596 54.000 -0.014 0.000 0.850 91 D CB -0.137 40.653 40.800 -0.018 0.000 0.922 91 D HN 0.165 nan 8.370 nan 0.000 0.516 92 L N 1.735 122.939 121.223 -0.032 0.000 2.416 92 L HA 0.170 4.510 4.340 0.000 0.000 0.272 92 L C -0.067 176.811 176.870 0.014 0.000 1.161 92 L CA -0.235 54.575 54.840 -0.050 0.000 0.845 92 L CB 0.589 42.595 42.059 -0.088 0.000 1.119 92 L HN -0.256 nan 8.230 nan 0.000 0.464 93 E N 2.720 122.944 120.200 0.040 0.000 2.414 93 E HA 0.011 4.361 4.350 0.000 0.000 0.263 93 E C 1.002 177.683 176.600 0.135 0.000 1.000 93 E CA 0.133 56.587 56.400 0.090 0.000 0.914 93 E CB 0.721 30.492 29.700 0.119 0.000 0.948 93 E HN 0.493 nan 8.360 nan 0.000 0.444 94 V N 2.322 122.302 119.914 0.111 0.000 2.626 94 V HA -0.244 3.876 4.120 0.000 0.000 0.252 94 V C 1.931 178.115 176.094 0.150 0.000 1.067 94 V CA 2.063 64.436 62.300 0.122 0.000 1.081 94 V CB -0.625 31.251 31.823 0.088 0.000 0.686 94 V HN 0.753 nan 8.190 nan 0.000 0.468 95 S N -0.707 115.077 115.700 0.140 0.000 2.423 95 S HA -0.252 4.218 4.470 0.000 0.000 0.231 95 S C 1.915 176.603 174.600 0.148 0.000 1.014 95 S CA 1.401 59.677 58.200 0.126 0.000 0.965 95 S CB -0.735 62.526 63.200 0.101 0.000 0.785 95 S HN 0.657 nan 8.310 nan 0.000 0.495 96 Y N 2.502 122.855 120.300 0.088 0.000 2.145 96 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 96 Y C 2.315 178.298 175.900 0.137 0.000 1.145 96 Y CA 1.599 59.758 58.100 0.099 0.000 1.148 96 Y CB -0.407 38.098 38.460 0.075 0.000 0.981 96 Y HN 0.132 nan 8.280 nan 0.000 0.507 97 V N 0.457 120.569 119.914 0.330 0.000 2.427 97 V HA -0.259 3.861 4.120 0.000 0.000 0.248 97 V C 2.284 178.597 176.094 0.364 0.000 1.051 97 V CA 2.201 64.694 62.300 0.320 0.000 1.048 97 V CB -0.609 31.397 31.823 0.306 0.000 0.666 97 V HN 0.440 nan 8.190 nan 0.000 0.456 98 E N 0.153 120.505 120.200 0.254 0.000 2.072 98 E HA -0.217 4.133 4.350 0.000 0.000 0.191 98 E C 2.469 179.158 176.600 0.148 0.000 0.985 98 E CA 1.118 57.647 56.400 0.215 0.000 0.801 98 E CB 0.012 29.793 29.700 0.134 0.000 0.750 98 E HN 0.508 nan 8.360 nan 0.000 0.452 99 R N -0.551 119.987 120.500 0.064 0.000 2.115 99 R HA -0.100 4.240 4.340 0.000 0.000 0.226 99 R C 2.229 178.488 176.300 -0.069 0.000 1.100 99 R CA 1.087 57.175 56.100 -0.020 0.000 0.980 99 R CB -0.300 29.956 30.300 -0.074 0.000 0.875 99 R HN 0.222 nan 8.270 nan 0.000 0.445 100 F N 0.189 120.009 119.950 -0.217 0.000 2.075 100 F HA -0.232 4.295 4.527 0.000 0.000 0.297 100 F C 1.509 177.168 175.800 -0.235 0.000 1.113 100 F CA 1.461 59.277 58.000 -0.308 0.000 1.218 100 F CB -0.298 38.466 39.000 -0.394 0.000 0.984 100 F HN -0.079 nan 8.300 nan 0.000 0.472 101 Y N 0.374 120.637 120.300 -0.062 0.000 2.439 101 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 101 Y C 2.297 178.112 175.900 -0.142 0.000 1.130 101 Y CA 1.075 59.097 58.100 -0.129 0.000 1.254 101 Y CB -0.551 37.968 38.460 0.098 0.000 1.000 101 Y HN 0.129 nan 8.280 nan 0.000 0.554 102 I N -1.006 119.576 120.570 0.020 0.000 2.163 102 I HA -0.249 3.921 4.170 0.000 0.000 0.240 102 I C 2.636 178.726 176.117 -0.045 0.000 1.081 102 I CA 1.536 62.836 61.300 0.001 0.000 1.353 102 I CB -0.856 37.141 38.000 -0.005 0.000 1.054 102 I HN 0.251 nan 8.210 nan 0.000 0.407 103 G N 0.263 108.989 108.800 -0.124 0.000 2.432 103 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 103 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 103 G C 1.697 176.534 174.900 -0.105 0.000 1.135 103 G CA 0.720 45.770 45.100 -0.084 0.000 0.767 103 G HN 0.243 nan 8.290 nan 0.000 0.550 104 V N 0.503 120.248 119.914 -0.283 0.000 2.379 104 V HA -0.087 4.033 4.120 0.000 0.000 0.245 104 V C 2.652 178.686 176.094 -0.101 0.000 1.044 104 V CA 2.130 64.275 62.300 -0.259 0.000 1.036 104 V CB -0.268 31.373 31.823 -0.304 0.000 0.664 104 V HN 0.431 nan 8.190 nan 0.000 0.453 105 K N 0.045 120.428 120.400 -0.028 0.000 2.097 105 K HA -0.188 4.132 4.320 0.000 0.000 0.206 105 K C 2.366 178.968 176.600 0.004 0.000 1.049 105 K CA 1.457 57.749 56.287 0.008 0.000 0.933 105 K CB -0.088 32.431 32.500 0.031 0.000 0.717 105 K HN 0.345 nan 8.250 nan 0.000 0.442 106 R N -0.187 120.334 120.500 0.034 0.000 2.075 106 R HA -0.077 4.263 4.340 0.000 0.000 0.232 106 R C 2.384 178.715 176.300 0.052 0.000 1.126 106 R CA 1.251 57.422 56.100 0.119 0.000 0.963 106 R CB -0.296 30.135 30.300 0.218 0.000 0.858 106 R HN 0.230 nan 8.270 nan 0.000 0.435 107 A N 0.441 123.131 122.820 -0.216 0.000 1.930 107 A HA -0.158 4.162 4.320 0.000 0.000 0.217 107 A C 2.335 179.659 177.584 -0.433 0.000 1.175 107 A CA 1.284 52.793 52.037 -0.880 0.000 0.627 107 A CB -0.693 17.725 19.000 -0.970 0.000 0.815 107 A HN 0.436 nan 8.150 nan 0.000 0.443 108 C N -0.424 118.772 119.300 -0.173 0.000 2.440 108 C HA -0.055 4.405 4.460 0.000 0.000 0.278 108 C C 2.610 177.575 174.990 -0.042 0.000 1.295 108 C CA 1.027 60.010 59.018 -0.059 0.000 1.738 108 C CB -1.219 26.510 27.740 -0.019 0.000 1.987 108 C HN 0.675 nan 8.230 nan 0.000 0.492 109 E N -0.100 120.082 120.200 -0.029 0.000 2.072 109 E HA -0.205 4.145 4.350 0.000 0.000 0.191 109 E C 1.839 178.435 176.600 -0.007 0.000 0.985 109 E CA 1.202 57.602 56.400 -0.001 0.000 0.801 109 E CB -0.292 29.427 29.700 0.033 0.000 0.750 109 E HN 0.702 nan 8.360 nan 0.000 0.452 110 F N 0.731 120.561 119.950 -0.200 0.000 2.039 110 F HA -0.214 4.313 4.527 0.000 0.000 0.294 110 F C 1.864 177.535 175.800 -0.216 0.000 1.130 110 F CA 1.431 59.280 58.000 -0.251 0.000 1.189 110 F CB -0.293 38.449 39.000 -0.430 0.000 0.983 110 F HN -0.041 nan 8.300 nan 0.000 0.471 111 Y N 0.492 120.780 120.300 -0.020 0.000 2.571 111 Y HA 0.043 4.593 4.550 0.000 0.000 0.294 111 Y C 0.938 176.746 175.900 -0.154 0.000 1.141 111 Y CA 0.385 58.411 58.100 -0.123 0.000 1.308 111 Y CB -1.015 37.384 38.460 -0.101 0.000 1.002 111 Y HN 0.088 nan 8.280 nan 0.000 0.551 112 K N -0.780 119.612 120.400 -0.014 0.000 3.181 112 K HA -0.171 4.149 4.320 0.000 0.000 0.269 112 K C -0.379 176.182 176.600 -0.065 0.000 1.097 112 K CA 0.498 56.754 56.287 -0.052 0.000 0.783 112 K CB -2.219 30.232 32.500 -0.083 0.000 1.267 112 K HN 0.481 nan 8.250 nan 0.000 0.484 113 C N -1.652 117.621 119.300 -0.045 0.000 3.259 113 C HA 0.854 5.314 4.460 0.000 0.000 0.328 113 C C -0.655 174.321 174.990 -0.025 0.000 1.425 113 C CA -0.669 58.298 59.018 -0.085 0.000 1.465 113 C CB 1.968 29.657 27.740 -0.086 0.000 1.890 113 C HN 0.572 nan 8.230 nan 0.000 0.450 114 E N -0.238 119.967 120.200 0.010 0.000 2.430 114 E HA 0.616 4.966 4.350 0.000 0.000 0.279 114 E C -1.858 174.821 176.600 0.131 0.000 1.003 114 E CA -0.831 55.613 56.400 0.073 0.000 0.801 114 E CB 1.713 31.468 29.700 0.092 0.000 1.313 114 E HN 0.512 nan 8.360 nan 0.000 0.459 115 V N 2.067 122.055 119.914 0.123 0.000 2.406 115 V HA 0.113 4.233 4.120 0.000 0.000 0.272 115 V C 0.966 177.143 176.094 0.138 0.000 1.043 115 V CA -0.209 62.178 62.300 0.146 0.000 0.915 115 V CB 1.059 32.973 31.823 0.151 0.000 0.988 115 V HN 0.701 nan 8.190 nan 0.000 0.466 116 V N 1.708 121.711 119.914 0.149 0.000 3.660 116 V HA 0.768 4.888 4.120 0.000 0.000 0.276 116 V C 0.768 176.901 176.094 0.065 0.000 1.317 116 V CA 0.778 63.139 62.300 0.101 0.000 1.097 116 V CB -0.335 31.536 31.823 0.080 0.000 0.863 116 V HN 1.091 nan 8.190 nan 0.000 0.438 117 G N -1.735 107.118 108.800 0.088 0.000 2.324 117 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 117 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 117 G C -0.528 174.438 174.900 0.111 0.000 1.297 117 G CA 0.275 45.419 45.100 0.073 0.000 0.853 117 G HN 1.397 nan 8.290 nan 0.000 0.535 118 G N -0.902 107.956 108.800 0.097 0.000 2.313 118 G HA2 0.663 4.623 3.960 0.000 0.000 0.296 118 G HA3 0.663 4.623 3.960 0.000 0.000 0.296 118 G C -1.622 173.337 174.900 0.099 0.000 1.356 118 G CA 0.288 45.465 45.100 0.129 0.000 0.833 118 G HN 2.085 nan 8.290 nan 0.000 0.552 119 N N -1.251 117.514 118.700 0.109 0.000 2.242 119 N HA 0.720 5.460 4.740 0.000 0.000 0.292 119 N C -0.965 174.598 175.510 0.088 0.000 1.125 119 N CA -0.886 52.212 53.050 0.081 0.000 0.783 119 N CB 1.918 40.441 38.487 0.059 0.000 1.558 119 N HN 0.624 nan 8.380 nan 0.000 0.472 120 I N 0.387 121.000 120.570 0.071 0.000 2.498 120 I HA 0.546 4.716 4.170 0.000 0.000 0.301 120 I C 0.013 176.158 176.117 0.046 0.000 0.984 120 I CA -0.862 60.477 61.300 0.065 0.000 1.204 120 I CB 1.778 39.819 38.000 0.068 0.000 1.362 120 I HN 0.608 nan 8.210 nan 0.000 0.471 121 S N 3.690 119.413 115.700 0.039 0.000 2.546 121 S HA 0.441 4.911 4.470 0.000 0.000 0.274 121 S C -0.939 173.672 174.600 0.019 0.000 1.121 121 S CA -0.942 57.275 58.200 0.029 0.000 0.887 121 S CB 1.379 64.599 63.200 0.032 0.000 1.094 121 S HN 0.618 nan 8.310 nan 0.000 0.474 122 K N 1.649 122.058 120.400 0.014 0.000 2.237 122 K HA 0.758 5.079 4.320 0.000 0.000 0.270 122 K C -0.455 176.146 176.600 0.002 0.000 1.015 122 K CA -0.281 56.010 56.287 0.006 0.000 0.949 122 K CB 1.021 33.524 32.500 0.005 0.000 0.976 122 K HN 0.360 nan 8.250 nan 0.000 0.472 123 S N 0.954 116.650 115.700 -0.007 0.000 2.611 123 S HA 0.049 4.519 4.470 0.000 0.000 0.268 123 S C -0.153 174.434 174.600 -0.023 0.000 1.156 123 S CA -0.715 57.479 58.200 -0.011 0.000 0.817 123 S CB 1.493 64.689 63.200 -0.007 0.000 1.122 123 S HN 0.825 nan 8.310 nan 0.000 0.466 124 E N 0.866 121.051 120.200 -0.025 0.000 2.106 124 E HA 0.072 4.422 4.350 0.000 0.000 0.192 124 E C -0.186 176.383 176.600 -0.052 0.000 0.984 124 E CA 1.524 57.903 56.400 -0.035 0.000 0.806 124 E CB 0.261 29.941 29.700 -0.032 0.000 0.750 124 E HN 0.212 nan 8.360 nan 0.000 0.458 125 K N -0.202 120.167 120.400 -0.052 0.000 2.435 125 K HA 0.349 4.669 4.320 0.000 0.000 0.251 125 K C -0.442 176.128 176.600 -0.051 0.000 0.954 125 K CA -0.872 55.371 56.287 -0.073 0.000 0.820 125 K CB 1.459 33.905 32.500 -0.091 0.000 1.292 125 K HN -0.036 nan 8.250 nan 0.000 0.436 126 I N 1.621 122.158 120.570 -0.054 0.000 2.664 126 I HA 0.062 4.232 4.170 0.000 0.000 0.284 126 I C 0.876 177.048 176.117 0.092 0.000 1.154 126 I CA 0.390 61.704 61.300 0.023 0.000 1.402 126 I CB 0.200 38.270 38.000 0.116 0.000 1.395 126 I HN 0.506 nan 8.210 nan 0.000 0.545 127 G N 7.775 116.609 108.800 0.057 0.000 2.487 127 G HA2 0.696 4.656 3.960 0.000 0.000 0.314 127 G HA3 0.696 4.656 3.960 0.000 0.000 0.314 127 G C -0.649 174.278 174.900 0.045 0.000 1.267 127 G CA -0.483 44.660 45.100 0.071 0.000 0.937 127 G HN 0.525 nan 8.290 nan 0.000 0.481 128 I N 1.906 122.515 120.570 0.064 0.000 2.382 128 I HA 0.354 4.524 4.170 0.000 0.000 0.286 128 I C 0.012 176.103 176.117 -0.043 0.000 1.002 128 I CA -0.622 60.672 61.300 -0.010 0.000 1.135 128 I CB 2.078 40.065 38.000 -0.021 0.000 1.288 128 I HN 0.421 nan 8.210 nan 0.000 0.448 129 S N 6.316 121.974 115.700 -0.069 0.000 2.596 129 S HA 0.671 5.141 4.470 0.000 0.000 0.318 129 S C -0.769 173.660 174.600 -0.286 0.000 1.097 129 S CA -0.453 57.627 58.200 -0.200 0.000 1.080 129 S CB 0.985 64.097 63.200 -0.146 0.000 0.991 129 S HN 0.320 nan 8.310 nan 0.000 0.471 130 V N 5.692 125.369 119.914 -0.394 0.000 2.628 130 V HA 0.652 4.772 4.120 0.000 0.000 0.306 130 V C -1.049 174.747 176.094 -0.497 0.000 1.045 130 V CA -0.682 61.447 62.300 -0.285 0.000 0.905 130 V CB 1.473 33.236 31.823 -0.101 0.000 0.997 130 V HN 0.857 nan 8.190 nan 0.000 0.436 131 F N 4.372 124.355 119.950 0.055 0.000 2.507 131 F HA 0.756 5.283 4.527 0.000 0.000 0.325 131 F C -0.410 175.428 175.800 0.063 0.000 1.116 131 F CA -0.669 57.363 58.000 0.054 0.000 0.930 131 F CB 1.905 40.940 39.000 0.058 0.000 1.146 131 F HN 0.290 nan 8.300 nan 0.000 0.447 132 L N 3.671 125.023 121.223 0.215 0.000 2.401 132 L HA 0.830 5.170 4.340 0.000 0.000 0.266 132 L C -1.464 175.497 176.870 0.152 0.000 0.991 132 L CA -0.751 54.178 54.840 0.149 0.000 0.818 132 L CB 2.186 44.277 42.059 0.052 0.000 1.321 132 L HN 0.366 nan 8.230 nan 0.000 0.413 133 V N 3.985 124.000 119.914 0.169 0.000 2.495 133 V HA 0.920 5.040 4.120 0.000 0.000 0.298 133 V C 0.437 176.550 176.094 0.031 0.000 1.031 133 V CA -0.026 62.385 62.300 0.184 0.000 0.871 133 V CB 1.135 33.213 31.823 0.425 0.000 0.988 133 V HN 0.940 nan 8.190 nan 0.000 0.432 134 G N 3.470 112.276 108.800 0.009 0.000 3.013 134 G HA2 0.875 4.835 3.960 0.000 0.000 0.278 134 G HA3 0.875 4.835 3.960 0.000 0.000 0.278 134 G C -1.158 173.713 174.900 -0.048 0.000 1.353 134 G CA -0.613 44.440 45.100 -0.079 0.000 1.043 134 G HN 0.779 nan 8.290 nan 0.000 0.523 135 E N -1.568 118.592 120.200 -0.065 0.000 2.366 135 E HA 0.707 5.057 4.350 0.000 0.000 0.278 135 E C -1.483 175.112 176.600 -0.009 0.000 0.923 135 E CA -0.890 55.495 56.400 -0.024 0.000 0.761 135 E CB 2.261 31.928 29.700 -0.054 0.000 1.231 135 E HN 0.366 nan 8.360 nan 0.000 0.443 136 T N 0.839 115.407 114.554 0.023 0.000 2.868 136 T HA 0.226 4.576 4.350 0.000 0.000 0.306 136 T C 0.084 174.801 174.700 0.027 0.000 1.224 136 T CA -0.778 61.338 62.100 0.027 0.000 1.012 136 T CB 1.903 70.813 68.868 0.071 0.000 1.221 136 T HN 0.615 nan 8.240 nan 0.000 0.499 137 E N 0.283 120.489 120.200 0.010 0.000 2.216 137 E HA 0.119 4.469 4.350 0.000 0.000 0.192 137 E C 0.738 177.351 176.600 0.021 0.000 0.973 137 E CA 0.323 56.727 56.400 0.006 0.000 0.851 137 E CB 0.581 30.271 29.700 -0.017 0.000 0.804 137 E HN 0.231 nan 8.360 nan 0.000 0.477 138 R N 0.390 120.906 120.500 0.026 0.000 2.533 138 R HA 0.165 4.505 4.340 0.000 0.000 0.288 138 R C -1.752 174.599 176.300 0.085 0.000 1.039 138 R CA -0.513 55.615 56.100 0.046 0.000 0.909 138 R CB 0.942 31.238 30.300 -0.006 0.000 1.195 138 R HN -0.094 nan 8.270 nan 0.000 0.438 139 F N 5.442 125.388 119.950 -0.006 0.000 2.424 139 F HA 0.360 4.887 4.527 0.000 0.000 0.356 139 F C -0.913 174.894 175.800 0.012 0.000 1.110 139 F CA -0.235 57.767 58.000 0.004 0.000 1.161 139 F CB 1.075 40.081 39.000 0.010 0.000 1.115 139 F HN 0.132 nan 8.300 nan 0.000 0.507 140 V N 7.033 126.498 119.914 -0.748 0.000 2.384 140 V HA 0.686 4.806 4.120 0.000 0.000 0.287 140 V C 0.458 176.022 176.094 -0.884 0.000 1.020 140 V CA -0.257 61.709 62.300 -0.556 0.000 0.850 140 V CB 0.613 32.277 31.823 -0.265 0.000 0.987 140 V HN 0.991 nan 8.190 nan 0.000 0.436 141 G N 3.815 112.289 108.800 -0.545 0.000 2.971 141 G HA2 0.477 4.437 3.960 0.000 0.000 0.235 141 G HA3 0.477 4.437 3.960 0.000 0.000 0.235 141 G C 0.222 175.091 174.900 -0.052 0.000 1.351 141 G CA -0.799 44.131 45.100 -0.282 0.000 1.039 141 G HN 0.598 nan 8.290 nan 0.000 0.563 142 R N -0.500 120.027 120.500 0.045 0.000 2.356 142 R HA 0.168 4.508 4.340 0.000 0.000 0.234 142 R C 0.448 176.793 176.300 0.074 0.000 0.929 142 R CA 0.911 57.050 56.100 0.065 0.000 1.084 142 R CB 0.276 30.630 30.300 0.090 0.000 1.105 142 R HN 0.644 nan 8.270 nan 0.000 0.515 143 D N -1.834 118.612 120.400 0.076 0.000 2.479 143 D HA 0.000 4.640 4.640 0.000 0.000 0.216 143 D C 1.544 177.884 176.300 0.068 0.000 1.110 143 D CA -0.086 53.958 54.000 0.074 0.000 0.841 143 D CB 0.031 40.881 40.800 0.083 0.000 1.040 143 D HN 0.037 nan 8.370 nan 0.000 0.505 144 G N 0.289 109.128 108.800 0.065 0.000 2.708 144 G HA2 0.186 4.146 3.960 0.000 0.000 0.210 144 G HA3 0.186 4.146 3.960 0.000 0.000 0.210 144 G C 0.837 175.782 174.900 0.074 0.000 1.141 144 G CA 0.174 45.313 45.100 0.065 0.000 0.788 144 G HN 0.548 nan 8.290 nan 0.000 0.531 145 A N 0.171 123.034 122.820 0.073 0.000 2.583 145 A HA 0.483 4.803 4.320 0.000 0.000 0.231 145 A C 0.586 178.213 177.584 0.072 0.000 1.065 145 A CA 0.367 52.450 52.037 0.076 0.000 0.760 145 A CB 0.217 19.254 19.000 0.062 0.000 1.001 145 A HN 0.446 nan 8.150 nan 0.000 0.509 146 R N 0.819 121.365 120.500 0.076 0.000 2.564 146 R HA 0.361 4.701 4.340 0.000 0.000 0.284 146 R C -1.049 175.286 176.300 0.059 0.000 1.031 146 R CA -0.873 55.268 56.100 0.068 0.000 0.904 146 R CB 1.445 31.792 30.300 0.079 0.000 1.199 146 R HN 0.687 nan 8.270 nan 0.000 0.443 147 L N 2.489 123.740 121.223 0.046 0.000 2.601 147 L HA -0.062 4.278 4.340 0.000 0.000 0.277 147 L C 1.311 178.205 176.870 0.041 0.000 1.219 147 L CA 1.548 56.409 54.840 0.036 0.000 0.915 147 L CB 0.181 42.257 42.059 0.028 0.000 1.160 147 L HN 1.170 nan 8.230 nan 0.000 0.494 148 G N 2.312 111.133 108.800 0.036 0.000 2.213 148 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 148 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 148 G C 0.080 175.018 174.900 0.063 0.000 0.992 148 G CA -0.359 44.767 45.100 0.043 0.000 0.632 148 G HN 0.585 nan 8.290 nan 0.000 0.511 149 D N 1.418 121.860 120.400 0.070 0.000 2.350 149 D HA 0.579 5.219 4.640 0.000 0.000 0.249 149 D C 0.593 176.914 176.300 0.034 0.000 1.119 149 D CA 0.339 54.400 54.000 0.100 0.000 0.886 149 D CB 1.417 42.286 40.800 0.114 0.000 1.195 149 D HN 0.151 nan 8.370 nan 0.000 0.437 150 S N 0.297 116.016 115.700 0.033 0.000 2.632 150 S HA 0.417 4.887 4.470 0.000 0.000 0.271 150 S C -0.134 174.272 174.600 -0.323 0.000 1.260 150 S CA -0.788 57.295 58.200 -0.194 0.000 1.010 150 S CB 1.226 64.229 63.200 -0.329 0.000 0.965 150 S HN 0.149 nan 8.310 nan 0.000 0.534 151 V N 3.277 122.902 119.914 -0.483 0.000 2.347 151 V HA 0.482 4.602 4.120 0.000 0.000 0.280 151 V C -0.919 174.767 176.094 -0.679 0.000 1.021 151 V CA -0.417 61.633 62.300 -0.418 0.000 0.847 151 V CB 0.091 31.773 31.823 -0.236 0.000 0.990 151 V HN 0.655 nan 8.190 nan 0.000 0.444 152 F N 3.815 123.406 119.950 -0.598 0.000 2.541 152 F HA 0.857 5.384 4.527 0.000 0.000 0.331 152 F C 0.220 175.686 175.800 -0.557 0.000 1.057 152 F CA -0.888 56.695 58.000 -0.695 0.000 0.975 152 F CB 2.075 40.368 39.000 -1.179 0.000 1.246 152 F HN 0.410 nan 8.300 nan 0.000 0.484 153 V N -1.614 118.289 119.914 -0.017 0.000 3.114 153 V HA 0.864 4.984 4.120 0.000 0.000 0.308 153 V C -0.652 175.577 176.094 0.226 0.000 1.168 153 V CA -1.008 61.352 62.300 0.100 0.000 1.015 153 V CB 1.311 33.149 31.823 0.026 0.000 1.050 153 V HN 0.841 nan 8.190 nan 0.000 0.433 154 S N 1.085 116.872 115.700 0.146 0.000 2.722 154 S HA 0.936 5.406 4.470 0.000 0.000 0.292 154 S C 0.812 175.446 174.600 0.057 0.000 1.135 154 S CA 0.004 58.240 58.200 0.059 0.000 1.003 154 S CB 0.955 63.877 63.200 -0.464 0.000 1.067 154 S HN 2.768 nan 8.310 nan 0.000 0.546 155 G N 1.132 109.987 108.800 0.093 0.000 2.578 155 G HA2 -0.155 3.805 3.960 0.000 0.000 0.313 155 G HA3 -0.155 3.805 3.960 0.000 0.000 0.313 155 G C 0.148 175.090 174.900 0.071 0.000 1.324 155 G CA 0.539 45.690 45.100 0.085 0.000 0.955 155 G HN 1.947 nan 8.290 nan 0.000 0.541 156 T N -2.090 112.500 114.554 0.061 0.000 2.927 156 T HA 0.758 5.108 4.350 0.000 0.000 0.286 156 T C -0.062 174.666 174.700 0.047 0.000 1.040 156 T CA -0.755 61.376 62.100 0.051 0.000 1.010 156 T CB 1.879 70.778 68.868 0.051 0.000 1.177 156 T HN 0.933 nan 8.240 nan 0.000 0.546 157 L N 0.315 121.564 121.223 0.043 0.000 2.354 157 L HA 0.674 5.014 4.340 0.000 0.000 0.269 157 L C 1.279 178.193 176.870 0.073 0.000 1.005 157 L CA -0.604 54.260 54.840 0.041 0.000 0.819 157 L CB 1.785 43.854 42.059 0.016 0.000 1.311 157 L HN 1.142 nan 8.230 nan 0.000 0.423 158 G N 0.993 109.840 108.800 0.079 0.000 2.213 158 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 158 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 158 G C 0.401 175.382 174.900 0.135 0.000 0.991 158 G CA 0.401 45.590 45.100 0.147 0.000 0.629 158 G HN 0.727 nan 8.290 nan 0.000 0.517 159 D N 0.870 121.319 120.400 0.082 0.000 2.092 159 D HA -0.009 4.631 4.640 0.000 0.000 0.193 159 D C 2.449 178.771 176.300 0.036 0.000 0.994 159 D CA 1.868 55.897 54.000 0.048 0.000 0.828 159 D CB -0.315 40.520 40.800 0.059 0.000 0.963 159 D HN 0.384 nan 8.370 nan 0.000 0.450 160 S N -0.279 115.479 115.700 0.097 0.000 2.387 160 S HA -0.263 4.207 4.470 0.000 0.000 0.230 160 S C 1.934 176.562 174.600 0.046 0.000 1.035 160 S CA 1.545 59.851 58.200 0.177 0.000 1.014 160 S CB -0.124 63.224 63.200 0.248 0.000 0.836 160 S HN 0.184 nan 8.310 nan 0.000 0.466 161 R N 0.403 120.902 120.500 -0.001 0.000 2.066 161 R HA 0.022 4.362 4.340 0.000 0.000 0.232 161 R C 2.428 178.657 176.300 -0.118 0.000 1.131 161 R CA 1.410 57.462 56.100 -0.081 0.000 0.955 161 R CB -0.763 29.450 30.300 -0.144 0.000 0.851 161 R HN 0.427 nan 8.270 nan 0.000 0.432 162 A N 0.306 123.060 122.820 -0.110 0.000 1.902 162 A HA -0.062 4.258 4.320 0.000 0.000 0.217 162 A C 2.374 179.640 177.584 -0.529 0.000 1.181 162 A CA 1.684 53.389 52.037 -0.553 0.000 0.623 162 A CB -1.300 17.117 19.000 -0.971 0.000 0.818 162 A HN 0.606 nan 8.150 nan 0.000 0.443 163 G N -0.240 108.348 108.800 -0.353 0.000 2.418 163 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 163 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 163 G C 1.459 176.100 174.900 -0.432 0.000 1.158 163 G CA 1.221 46.121 45.100 -0.333 0.000 0.771 163 G HN 0.509 nan 8.290 nan 0.000 0.545 164 L N 0.626 121.488 121.223 -0.601 0.000 2.141 164 L HA 0.092 4.432 4.340 0.000 0.000 0.209 164 L C 2.486 179.199 176.870 -0.261 0.000 1.094 164 L CA 1.775 56.238 54.840 -0.628 0.000 0.763 164 L CB -0.441 41.235 42.059 -0.638 0.000 0.908 164 L HN 0.365 nan 8.230 nan 0.000 0.437 165 E N -0.869 119.209 120.200 -0.203 0.000 2.158 165 E HA -0.134 4.216 4.350 0.000 0.000 0.191 165 E C 2.238 178.807 176.600 -0.053 0.000 0.982 165 E CA 0.928 57.285 56.400 -0.072 0.000 0.823 165 E CB -0.116 29.601 29.700 0.027 0.000 0.766 165 E HN 0.493 nan 8.360 nan 0.000 0.468 166 L N 0.616 121.759 121.223 -0.133 0.000 2.056 166 L HA -0.169 4.171 4.340 0.000 0.000 0.207 166 L C 2.387 179.250 176.870 -0.011 0.000 1.078 166 L CA 0.904 55.690 54.840 -0.089 0.000 0.749 166 L CB -0.334 41.533 42.059 -0.320 0.000 0.901 166 L HN 0.186 nan 8.230 nan 0.000 0.433 167 L N -0.444 120.703 121.223 -0.126 0.000 2.083 167 L HA -0.138 4.202 4.340 0.000 0.000 0.209 167 L C 1.452 178.397 176.870 0.126 0.000 1.083 167 L CA 0.641 55.480 54.840 -0.003 0.000 0.752 167 L CB -0.349 41.659 42.059 -0.085 0.000 0.899 167 L HN 0.177 nan 8.230 nan 0.000 0.433 171 K N 1.645 122.014 120.400 -0.051 0.000 2.168 171 K HA 0.068 4.388 4.320 0.000 0.000 0.258 171 K C 1.536 177.929 176.600 -0.345 0.000 1.010 171 K CA -0.150 55.933 56.287 -0.340 0.000 0.929 171 K CB 0.979 33.004 32.500 -0.791 0.000 0.998 171 K HN 0.235 nan 8.250 nan 0.000 0.479 172 E N 1.422 121.467 120.200 -0.258 0.000 2.047 172 E HA -0.181 4.169 4.350 0.000 0.000 0.191 172 E C 0.213 176.703 176.600 -0.184 0.000 0.987 172 E CA 1.505 57.815 56.400 -0.150 0.000 0.799 172 E CB 0.138 29.778 29.700 -0.099 0.000 0.752 172 E HN 0.533 nan 8.360 nan 0.000 0.449 173 E N -1.234 118.777 120.200 -0.315 0.000 2.429 173 E HA 0.499 4.849 4.350 0.000 0.000 0.276 173 E C -1.912 174.443 176.600 -0.408 0.000 0.953 173 E CA -0.833 55.436 56.400 -0.218 0.000 0.787 173 E CB 1.367 31.017 29.700 -0.083 0.000 1.307 173 E HN 0.062 nan 8.360 nan 0.000 0.458 174 Y N -0.011 120.262 120.300 -0.044 0.000 2.553 174 Y HA 0.395 4.945 4.550 0.000 0.000 0.347 174 Y C 0.189 176.030 175.900 -0.099 0.000 1.019 174 Y CA -1.138 56.915 58.100 -0.078 0.000 1.032 174 Y CB 1.286 39.678 38.460 -0.113 0.000 1.284 174 Y HN 0.300 nan 8.280 nan 0.000 0.466 175 E N 2.154 122.365 120.200 0.019 0.000 2.425 175 E HA 0.033 4.383 4.350 0.000 0.000 0.258 175 E C -1.833 174.736 176.600 -0.052 0.000 1.151 175 E CA -1.394 54.991 56.400 -0.024 0.000 0.958 175 E CB 0.239 29.913 29.700 -0.044 0.000 0.968 175 E HN 0.383 nan 8.360 nan 0.000 0.451 176 P HA -0.166 nan 4.420 nan 0.000 0.215 176 P C 1.458 178.791 177.300 0.055 0.000 1.157 176 P CA 1.266 64.390 63.100 0.039 0.000 0.868 176 P CB -0.194 31.551 31.700 0.076 0.000 0.788 177 F N 1.477 121.462 119.950 0.058 0.000 2.154 177 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 177 F C 1.578 177.412 175.800 0.057 0.000 1.087 177 F CA 1.391 59.426 58.000 0.057 0.000 1.274 177 F CB -1.582 37.462 39.000 0.073 0.000 1.009 177 F HN -0.030 nan 8.300 nan 0.000 0.485 178 E N 0.951 120.765 120.200 -0.644 0.000 2.107 178 E HA -0.088 4.262 4.350 0.000 0.000 0.191 178 E C 2.366 178.800 176.600 -0.277 0.000 0.982 178 E CA 1.170 57.269 56.400 -0.501 0.000 0.809 178 E CB -0.341 29.051 29.700 -0.513 0.000 0.756 178 E HN 0.490 nan 8.360 nan 0.000 0.459 179 L N 0.768 121.878 121.223 -0.187 0.000 2.083 179 L HA -0.162 4.178 4.340 0.000 0.000 0.209 179 L C 2.584 179.384 176.870 -0.118 0.000 1.083 179 L CA 0.923 55.671 54.840 -0.153 0.000 0.752 179 L CB -0.445 41.572 42.059 -0.070 0.000 0.899 179 L HN 0.159 nan 8.230 nan 0.000 0.433 180 A N -0.040 122.748 122.820 -0.054 0.000 1.972 180 A HA -0.148 4.172 4.320 0.000 0.000 0.219 180 A C 2.239 179.804 177.584 -0.033 0.000 1.169 180 A CA 1.273 53.297 52.037 -0.023 0.000 0.635 180 A CB -0.515 18.508 19.000 0.038 0.000 0.810 180 A HN 0.354 nan 8.150 nan 0.000 0.446 181 L N -0.598 120.598 121.223 -0.044 0.000 2.027 181 L HA -0.135 4.205 4.340 0.000 0.000 0.206 181 L C 2.489 179.291 176.870 -0.113 0.000 1.074 181 L CA 1.127 55.926 54.840 -0.068 0.000 0.745 181 L CB -0.467 41.529 42.059 -0.104 0.000 0.898 181 L HN 0.368 nan 8.230 nan 0.000 0.433 182 I N -0.412 120.040 120.570 -0.197 0.000 2.163 182 I HA -0.334 3.836 4.170 0.000 0.000 0.243 182 I C 2.564 178.605 176.117 -0.126 0.000 1.085 182 I CA 1.482 62.647 61.300 -0.224 0.000 1.347 182 I CB -0.354 37.424 38.000 -0.370 0.000 1.044 182 I HN 0.392 nan 8.210 nan 0.000 0.408 183 Q N 0.245 119.968 119.800 -0.129 0.000 2.167 183 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 183 Q C 2.299 178.247 176.000 -0.087 0.000 0.970 183 Q CA 1.154 56.882 55.803 -0.126 0.000 0.855 183 Q CB -0.130 28.524 28.738 -0.139 0.000 0.911 183 Q HN 0.417 nan 8.270 nan 0.000 0.438 184 R N -0.478 120.002 120.500 -0.033 0.000 2.148 184 R HA -0.127 4.213 4.340 0.000 0.000 0.227 184 R C 2.255 178.611 176.300 0.092 0.000 1.103 184 R CA 1.135 57.248 56.100 0.022 0.000 0.983 184 R CB -0.101 30.230 30.300 0.051 0.000 0.874 184 R HN 0.383 nan 8.270 nan 0.000 0.451 185 H N -0.623 118.443 119.070 -0.006 0.000 2.451 185 H HA 0.035 4.591 4.556 0.000 0.000 0.294 185 H C 1.576 176.916 175.328 0.020 0.000 1.028 185 H CA 0.867 56.956 56.048 0.068 0.000 1.349 185 H CB 0.447 30.216 29.762 0.013 0.000 1.444 185 H HN 0.086 nan 8.280 nan 0.000 0.538 186 L N 0.604 121.780 121.223 -0.079 0.000 2.202 186 L HA 0.141 4.481 4.340 0.000 0.000 0.205 186 L C 1.276 178.056 176.870 -0.151 0.000 1.083 186 L CA 1.032 55.784 54.840 -0.146 0.000 0.790 186 L CB 0.139 42.112 42.059 -0.142 0.000 0.942 186 L HN 0.028 nan 8.230 nan 0.000 0.452 187 R N 0.242 120.638 120.500 -0.173 0.000 2.983 187 R HA 0.266 4.606 4.340 0.000 0.000 0.300 187 R C -2.375 173.817 176.300 -0.181 0.000 1.367 187 R CA -1.558 54.406 56.100 -0.225 0.000 1.564 187 R CB 0.608 30.659 30.300 -0.415 0.000 1.314 187 R HN 0.098 nan 8.270 nan 0.000 0.622 188 P HA 0.093 nan 4.420 nan 0.000 0.274 188 P C -0.654 176.722 177.300 0.126 0.000 1.231 188 P CA -0.036 62.977 63.100 -0.144 0.000 0.790 188 P CB 1.312 32.642 31.700 -0.617 0.000 0.951 189 T N 1.075 115.712 114.554 0.140 0.000 2.770 189 T HA 0.514 4.864 4.350 0.000 0.000 0.283 189 T C 0.161 175.005 174.700 0.239 0.000 0.988 189 T CA -0.324 61.963 62.100 0.312 0.000 0.957 189 T CB 1.053 70.049 68.868 0.214 0.000 0.930 189 T HN 0.503 nan 8.240 nan 0.000 0.443 190 A N 3.272 126.241 122.820 0.247 0.000 2.445 190 A HA 0.347 4.667 4.320 0.000 0.000 0.242 190 A C 0.880 178.546 177.584 0.136 0.000 1.075 190 A CA -0.423 51.641 52.037 0.044 0.000 0.777 190 A CB 0.232 19.053 19.000 -0.298 0.000 1.013 190 A HN 0.640 nan 8.150 nan 0.000 0.493 191 R N 2.534 123.070 120.500 0.061 0.000 4.860 191 R HA 0.052 4.392 4.340 0.000 0.000 0.191 191 R C 0.729 177.104 176.300 0.125 0.000 1.936 191 R CA 0.037 56.188 56.100 0.085 0.000 1.609 191 R CB -1.086 29.146 30.300 -0.113 0.000 1.392 191 R HN 0.802 nan 8.270 nan 0.000 0.844 192 I N 1.210 121.867 120.570 0.146 0.000 3.083 192 I HA -0.207 3.963 4.170 0.000 0.000 0.273 192 I C 0.980 177.169 176.117 0.121 0.000 1.297 192 I CA 1.067 62.425 61.300 0.097 0.000 1.452 192 I CB 0.155 38.218 38.000 0.107 0.000 1.078 192 I HN 0.191 nan 8.210 nan 0.000 0.484 193 D N -0.695 119.825 120.400 0.200 0.000 2.349 193 D HA -0.192 4.448 4.640 0.000 0.000 0.224 193 D C 1.239 177.644 176.300 0.174 0.000 1.029 193 D CA 0.666 54.770 54.000 0.174 0.000 0.879 193 D CB -0.265 40.658 40.800 0.205 0.000 0.906 193 D HN 0.386 nan 8.370 nan 0.000 0.528 194 Y N 0.106 120.414 120.300 0.013 0.000 2.444 194 Y HA 0.184 4.734 4.550 0.000 0.000 0.249 194 Y C 2.262 178.147 175.900 -0.025 0.000 1.134 194 Y CA -0.330 57.761 58.100 -0.013 0.000 1.261 194 Y CB 0.426 38.843 38.460 -0.073 0.000 1.143 194 Y HN -0.193 nan 8.280 nan 0.000 0.523 195 V N 0.516 120.492 119.914 0.103 0.000 2.220 195 V HA -0.413 3.707 4.120 0.000 0.000 0.250 195 V C 2.325 178.419 176.094 -0.000 0.000 1.056 195 V CA 2.098 64.413 62.300 0.025 0.000 1.016 195 V CB -0.377 31.444 31.823 -0.004 0.000 0.639 195 V HN 0.282 nan 8.190 nan 0.000 0.446 196 K N -0.535 119.864 120.400 -0.001 0.000 2.059 196 K HA -0.285 4.035 4.320 0.000 0.000 0.212 196 K C 2.078 178.664 176.600 -0.023 0.000 1.050 196 K CA 2.424 58.699 56.287 -0.021 0.000 0.927 196 K CB -0.947 31.551 32.500 -0.002 0.000 0.714 196 K HN 0.710 nan 8.250 nan 0.000 0.447 197 H N 0.681 119.721 119.070 -0.051 0.000 2.357 197 H HA -0.006 4.550 4.556 0.000 0.000 0.301 197 H C 1.893 177.208 175.328 -0.023 0.000 1.082 197 H CA 1.391 57.434 56.048 -0.008 0.000 1.342 197 H CB 0.116 29.818 29.762 -0.101 0.000 1.389 197 H HN 0.012 nan 8.280 nan 0.000 0.511 198 I N 0.975 121.507 120.570 -0.063 0.000 2.233 198 I HA -0.200 3.970 4.170 0.000 0.000 0.243 198 I C 1.611 177.652 176.117 -0.127 0.000 1.093 198 I CA 1.150 62.379 61.300 -0.117 0.000 1.380 198 I CB -1.368 36.575 38.000 -0.094 0.000 1.067 198 I HN 0.549 nan 8.210 nan 0.000 0.413 199 Q N 1.342 121.072 119.800 -0.117 0.000 2.292 199 Q HA -0.026 4.314 4.340 0.000 0.000 0.235 199 Q C 0.938 176.825 176.000 -0.187 0.000 0.910 199 Q CA 0.499 56.228 55.803 -0.123 0.000 0.952 199 Q CB 0.128 28.811 28.738 -0.090 0.000 1.089 199 Q HN 0.368 nan 8.270 nan 0.000 0.431 200 K N -1.143 119.094 120.400 -0.271 0.000 2.907 200 K HA 0.098 4.418 4.320 0.000 0.000 0.175 200 K C -0.038 176.181 176.600 -0.636 0.000 1.860 200 K CA 0.223 56.219 56.287 -0.485 0.000 1.404 200 K CB 0.145 32.258 32.500 -0.646 0.000 2.100 200 K HN 0.243 nan 8.250 nan 0.000 0.616 201 Y N 0.447 120.562 120.300 -0.308 0.000 2.426 201 Y HA 0.544 5.094 4.550 0.000 0.000 0.249 201 Y C 0.257 176.107 175.900 -0.084 0.000 1.103 201 Y CA -0.422 57.478 58.100 -0.334 0.000 1.256 201 Y CB 1.387 39.413 38.460 -0.722 0.000 1.208 201 Y HN 0.088 nan 8.280 nan 0.000 0.519 202 A N 0.963 123.857 122.820 0.124 0.000 2.409 202 A HA 0.174 4.494 4.320 0.000 0.000 0.267 202 A C 0.537 178.221 177.584 0.166 0.000 1.127 202 A CA -0.199 51.997 52.037 0.265 0.000 0.795 202 A CB 0.185 19.279 19.000 0.156 0.000 1.061 202 A HN 0.380 nan 8.150 nan 0.000 0.502 203 N N 0.950 119.779 118.700 0.214 0.000 2.415 203 N HA 0.195 4.935 4.740 0.000 0.000 0.174 203 N C 0.096 175.668 175.510 0.102 0.000 1.048 203 N CA 1.162 54.292 53.050 0.134 0.000 0.895 203 N CB 0.434 39.011 38.487 0.149 0.000 1.036 203 N HN 0.773 nan 8.380 nan 0.000 0.449 204 A N 0.053 122.956 122.820 0.138 0.000 2.442 204 A HA 0.599 4.919 4.320 0.000 0.000 0.284 204 A C -0.591 177.082 177.584 0.149 0.000 1.058 204 A CA -0.406 51.692 52.037 0.101 0.000 0.738 204 A CB 1.556 20.613 19.000 0.096 0.000 1.242 204 A HN -0.020 nan 8.150 nan 0.000 0.421 208 I N 3.440 123.975 120.570 -0.058 0.000 2.574 208 I HA -0.026 4.144 4.170 0.000 0.000 0.291 208 I C 1.566 177.595 176.117 -0.146 0.000 1.131 208 I CA 0.488 61.731 61.300 -0.094 0.000 1.352 208 I CB 0.394 38.346 38.000 -0.080 0.000 1.431 208 I HN 0.321 nan 8.210 nan 0.000 0.543 209 S N 1.821 117.431 115.700 -0.151 0.000 2.604 209 S HA 0.137 4.607 4.470 0.000 0.000 0.235 209 S C 0.688 175.201 174.600 -0.145 0.000 1.043 209 S CA -0.404 57.693 58.200 -0.171 0.000 0.997 209 S CB 0.420 63.545 63.200 -0.125 0.000 0.956 209 S HN 0.591 nan 8.310 nan 0.000 0.535 210 D N 1.517 121.833 120.400 -0.140 0.000 2.503 210 D HA 0.393 5.034 4.640 0.000 0.000 0.218 210 D C 0.798 177.049 176.300 -0.081 0.000 1.183 210 D CA 0.529 54.468 54.000 -0.102 0.000 0.827 210 D CB 0.938 41.666 40.800 -0.121 0.000 1.034 210 D HN 0.593 nan 8.370 nan 0.000 0.510 211 G N 1.447 110.182 108.800 -0.108 0.000 2.674 211 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 211 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 211 G C 0.282 175.094 174.900 -0.147 0.000 1.195 211 G CA -0.412 44.620 45.100 -0.114 0.000 0.776 211 G HN 0.079 nan 8.290 nan 0.000 0.654 212 L N 2.613 123.735 121.223 -0.168 0.000 1.965 212 L HA -0.166 4.174 4.340 0.000 0.000 0.226 212 L C 3.348 180.112 176.870 -0.178 0.000 1.083 212 L CA 3.944 58.687 54.840 -0.161 0.000 0.790 212 L CB -0.935 41.024 42.059 -0.166 0.000 0.898 212 L HN 1.837 nan 8.230 nan 0.000 0.439 213 V N -1.990 117.747 119.914 -0.296 0.000 2.332 213 V HA -0.245 3.875 4.120 0.000 0.000 0.248 213 V C 2.503 178.525 176.094 -0.120 0.000 1.055 213 V CA 1.866 64.009 62.300 -0.262 0.000 1.038 213 V CB -2.087 29.456 31.823 -0.467 0.000 0.651 213 V HN 0.579 nan 8.190 nan 0.000 0.450 214 A N 0.804 123.568 122.820 -0.093 0.000 1.858 214 A HA -0.230 4.090 4.320 0.000 0.000 0.216 214 A C 1.967 179.630 177.584 0.132 0.000 1.190 214 A CA 2.088 54.155 52.037 0.050 0.000 0.617 214 A CB -0.947 18.073 19.000 0.034 0.000 0.827 214 A HN 0.612 nan 8.150 nan 0.000 0.443 215 D N -0.147 120.233 120.400 -0.033 0.000 2.348 215 D HA 0.113 4.753 4.640 0.000 0.000 0.216 215 D C 1.921 178.256 176.300 0.057 0.000 0.970 215 D CA 1.015 54.984 54.000 -0.051 0.000 0.889 215 D CB -0.152 40.566 40.800 -0.137 0.000 0.912 215 D HN 0.457 nan 8.370 nan 0.000 0.524 216 A N 0.794 123.630 122.820 0.027 0.000 2.014 216 A HA -0.130 4.190 4.320 0.000 0.000 0.218 216 A C 1.992 179.603 177.584 0.045 0.000 1.163 216 A CA 0.913 52.958 52.037 0.013 0.000 0.652 216 A CB -0.235 18.744 19.000 -0.034 0.000 0.808 216 A HN 0.079 nan 8.150 nan 0.000 0.449 217 N N -0.141 118.605 118.700 0.077 0.000 2.051 217 N HA -0.108 4.632 4.740 0.000 0.000 0.192 217 N C 1.448 176.981 175.510 0.038 0.000 1.049 217 N CA 1.756 54.825 53.050 0.032 0.000 0.845 217 N CB -0.638 37.849 38.487 -0.000 0.000 1.031 217 N HN 0.611 nan 8.380 nan 0.000 0.425 218 H N -0.257 118.809 119.070 -0.006 0.000 2.466 218 H HA -0.096 4.460 4.556 0.000 0.000 0.297 218 H C 1.718 177.055 175.328 0.015 0.000 1.113 218 H CA 0.877 56.930 56.048 0.008 0.000 1.273 218 H CB -0.292 29.476 29.762 0.010 0.000 1.371 218 H HN 0.102 nan 8.280 nan 0.000 0.528 219 L N 0.026 121.331 121.223 0.137 0.000 2.023 219 L HA 0.031 4.371 4.340 0.000 0.000 0.205 219 L C 2.439 179.344 176.870 0.059 0.000 1.073 219 L CA 1.701 56.592 54.840 0.085 0.000 0.745 219 L CB -1.089 41.007 42.059 0.062 0.000 0.900 219 L HN 0.260 nan 8.230 nan 0.000 0.435 220 A N -1.084 121.763 122.820 0.044 0.000 1.865 220 A HA -0.289 4.031 4.320 0.000 0.000 0.217 220 A C 2.178 179.778 177.584 0.027 0.000 1.191 220 A CA 2.009 54.068 52.037 0.036 0.000 0.623 220 A CB -0.723 18.296 19.000 0.031 0.000 0.826 220 A HN 0.594 nan 8.150 nan 0.000 0.444 221 Q N -0.955 118.848 119.800 0.005 0.000 2.061 221 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 221 Q C 2.049 178.056 176.000 0.011 0.000 0.984 221 Q CA 1.442 57.240 55.803 -0.008 0.000 0.846 221 Q CB -0.133 28.571 28.738 -0.057 0.000 0.902 221 Q HN 0.383 nan 8.270 nan 0.000 0.421 222 R N -0.386 120.131 120.500 0.027 0.000 2.323 222 R HA 0.112 4.452 4.340 0.000 0.000 0.198 222 R C 1.041 177.372 176.300 0.052 0.000 0.988 222 R CA 0.463 56.590 56.100 0.045 0.000 1.041 222 R CB 0.259 30.600 30.300 0.069 0.000 0.926 222 R HN 0.102 nan 8.270 nan 0.000 0.476 223 S N -1.518 114.211 115.700 0.048 0.000 2.578 223 S HA 0.229 4.699 4.470 0.000 0.000 0.228 223 S C 1.206 175.831 174.600 0.042 0.000 1.022 223 S CA 0.422 58.652 58.200 0.049 0.000 0.967 223 S CB 1.292 64.524 63.200 0.053 0.000 0.914 223 S HN 0.516 nan 8.310 nan 0.000 0.515 224 G N 1.344 110.166 108.800 0.037 0.000 2.267 224 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 224 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 224 G C 0.383 175.305 174.900 0.036 0.000 0.998 224 G CA 0.442 45.562 45.100 0.033 0.000 0.620 224 G HN 0.499 nan 8.290 nan 0.000 0.529 225 V N 0.667 120.605 119.914 0.040 0.000 3.641 225 V HA 0.700 4.820 4.120 0.000 0.000 0.286 225 V C 0.652 176.778 176.094 0.053 0.000 1.027 225 V CA 0.570 62.896 62.300 0.043 0.000 1.032 225 V CB 1.646 33.494 31.823 0.042 0.000 1.238 225 V HN 0.529 nan 8.190 nan 0.000 0.439 226 K N 1.960 122.396 120.400 0.060 0.000 2.427 226 K HA 0.568 4.888 4.320 0.000 0.000 0.252 226 K C -1.595 175.058 176.600 0.088 0.000 0.931 226 K CA -0.630 55.715 56.287 0.097 0.000 0.793 226 K CB 1.641 34.208 32.500 0.111 0.000 1.211 226 K HN 0.627 nan 8.250 nan 0.000 0.426 227 I N 2.770 123.411 120.570 0.117 0.000 2.530 227 I HA 0.284 4.454 4.170 0.000 0.000 0.297 227 I C -0.618 175.579 176.117 0.135 0.000 1.011 227 I CA -0.800 60.548 61.300 0.081 0.000 1.107 227 I CB 2.152 40.173 38.000 0.035 0.000 1.285 227 I HN 0.610 nan 8.210 nan 0.000 0.436 228 E N 6.470 126.709 120.200 0.064 0.000 2.220 228 E HA 0.511 4.861 4.350 0.000 0.000 0.256 228 E C -1.143 175.463 176.600 0.009 0.000 0.881 228 E CA -0.412 56.031 56.400 0.071 0.000 0.766 228 E CB 2.326 32.034 29.700 0.013 0.000 1.187 228 E HN 0.403 nan 8.360 nan 0.000 0.419 229 I N 3.674 124.256 120.570 0.019 0.000 2.392 229 I HA 0.313 4.483 4.170 0.000 0.000 0.295 229 I C -0.364 175.743 176.117 -0.017 0.000 0.985 229 I CA -0.826 60.458 61.300 -0.026 0.000 1.221 229 I CB 1.139 39.115 38.000 -0.040 0.000 1.366 229 I HN 0.332 nan 8.210 nan 0.000 0.467 230 L N 5.079 126.279 121.223 -0.040 0.000 2.287 230 L HA 0.246 4.586 4.340 0.000 0.000 0.287 230 L C 1.366 178.219 176.870 -0.030 0.000 1.022 230 L CA -0.267 54.555 54.840 -0.029 0.000 0.814 230 L CB 1.891 43.925 42.059 -0.042 0.000 1.217 230 L HN 0.796 nan 8.230 nan 0.000 0.420 231 S N 1.639 117.332 115.700 -0.013 0.000 2.382 231 S HA -0.203 4.267 4.470 0.000 0.000 0.228 231 S C 1.187 175.781 174.600 -0.009 0.000 1.027 231 S CA 1.259 59.455 58.200 -0.007 0.000 0.991 231 S CB -0.273 62.934 63.200 0.012 0.000 0.823 231 S HN 0.789 nan 8.310 nan 0.000 0.469 232 E N 0.783 120.976 120.200 -0.012 0.000 2.416 232 E HA 0.239 4.589 4.350 0.000 0.000 0.189 232 E C 1.281 177.865 176.600 -0.026 0.000 1.091 232 E CA 0.245 56.636 56.400 -0.014 0.000 0.889 232 E CB -0.110 29.582 29.700 -0.013 0.000 1.015 232 E HN 0.555 nan 8.360 nan 0.000 0.479 233 K N -0.262 120.117 120.400 -0.035 0.000 2.399 233 K HA 0.179 4.499 4.320 0.000 0.000 0.196 233 K C -0.326 176.247 176.600 -0.044 0.000 1.103 233 K CA -0.463 55.794 56.287 -0.050 0.000 0.986 233 K CB 0.446 32.902 32.500 -0.074 0.000 0.952 233 K HN 0.095 nan 8.250 nan 0.000 0.541 234 L N 4.091 125.294 121.223 -0.033 0.000 2.584 234 L HA 0.020 4.360 4.340 0.000 0.000 0.272 234 L C -2.115 174.750 176.870 -0.007 0.000 1.195 234 L CA -1.516 53.311 54.840 -0.023 0.000 0.920 234 L CB -0.183 41.866 42.059 -0.016 0.000 1.173 234 L HN 0.032 nan 8.230 nan 0.000 0.489 235 P HA 0.110 nan 4.420 nan 0.000 0.270 235 P C -0.935 176.378 177.300 0.023 0.000 1.242 235 P CA -0.380 62.729 63.100 0.015 0.000 0.768 235 P CB 0.780 32.497 31.700 0.029 0.000 0.820 236 L N 3.430 124.665 121.223 0.020 0.000 2.313 236 L HA 0.323 4.663 4.340 0.000 0.000 0.283 236 L C 0.991 177.874 176.870 0.022 0.000 1.013 236 L CA -0.275 54.580 54.840 0.025 0.000 0.816 236 L CB 1.524 43.594 42.059 0.019 0.000 1.236 236 L HN 0.392 nan 8.230 nan 0.000 0.419 237 S N 1.803 117.521 115.700 0.031 0.000 2.601 237 S HA 0.245 4.715 4.470 0.000 0.000 0.271 237 S C 0.907 175.516 174.600 0.015 0.000 1.305 237 S CA -0.368 57.850 58.200 0.030 0.000 1.022 237 S CB 0.671 63.898 63.200 0.044 0.000 0.940 237 S HN 0.618 nan 8.310 nan 0.000 0.525 238 N N 1.789 120.492 118.700 0.006 0.000 2.166 238 N HA -0.112 4.628 4.740 0.000 0.000 0.186 238 N C 1.726 177.201 175.510 -0.058 0.000 1.019 238 N CA 1.494 54.528 53.050 -0.027 0.000 0.856 238 N CB -0.215 38.258 38.487 -0.023 0.000 0.993 238 N HN 0.840 nan 8.380 nan 0.000 0.426 239 E N 0.577 120.782 120.200 0.009 0.000 2.274 239 E HA -0.114 4.236 4.350 0.000 0.000 0.194 239 E C 1.771 178.437 176.600 0.109 0.000 0.996 239 E CA 0.477 56.915 56.400 0.062 0.000 0.840 239 E CB -0.473 29.412 29.700 0.309 0.000 0.772 239 E HN 0.331 nan 8.360 nan 0.000 0.491 240 L N 1.111 122.378 121.223 0.074 0.000 2.072 240 L HA 0.024 4.364 4.340 0.000 0.000 0.205 240 L C 0.969 177.872 176.870 0.054 0.000 1.079 240 L CA 1.362 56.250 54.840 0.080 0.000 0.752 240 L CB -0.389 41.696 42.059 0.042 0.000 0.906 240 L HN -0.144 nan 8.230 nan 0.000 0.436 244 C N 1.643 120.995 119.300 0.087 0.000 2.413 244 C HA -0.129 4.331 4.460 0.000 0.000 0.278 244 C C 2.467 177.404 174.990 -0.088 0.000 1.224 244 C CA 2.198 61.176 59.018 -0.065 0.000 1.732 244 C CB -0.871 26.826 27.740 -0.072 0.000 2.050 244 C HN 0.718 nan 8.230 nan 0.000 0.463 245 E N 1.230 121.380 120.200 -0.084 0.000 2.130 245 E HA -0.230 4.120 4.350 0.000 0.000 0.196 245 E C 2.080 178.600 176.600 -0.133 0.000 0.998 245 E CA 1.635 57.977 56.400 -0.097 0.000 0.806 245 E CB -0.362 29.276 29.700 -0.103 0.000 0.738 245 E HN 0.638 nan 8.360 nan 0.000 0.459 246 K N -1.355 118.947 120.400 -0.163 0.000 2.103 246 K HA -0.113 4.207 4.320 0.000 0.000 0.204 246 K C 0.772 177.035 176.600 -0.562 0.000 1.052 246 K CA 1.140 57.236 56.287 -0.318 0.000 0.945 246 K CB -0.094 32.240 32.500 -0.276 0.000 0.722 246 K HN 0.195 nan 8.250 nan 0.000 0.443 247 Y N 0.228 120.365 120.300 -0.271 0.000 2.607 247 Y HA 0.310 4.860 4.550 0.000 0.000 0.266 247 Y C 0.412 176.211 175.900 -0.168 0.000 1.178 247 Y CA -0.175 57.768 58.100 -0.262 0.000 1.226 247 Y CB 0.877 39.047 38.460 -0.482 0.000 1.144 247 Y HN 0.197 nan 8.280 nan 0.000 0.528 248 G N 2.011 110.770 108.800 -0.067 0.000 2.325 248 G HA2 -0.282 3.678 3.960 0.000 0.000 0.274 248 G HA3 -0.282 3.678 3.960 0.000 0.000 0.274 248 G C -0.265 174.640 174.900 0.008 0.000 0.921 248 G CA 0.297 45.379 45.100 -0.031 0.000 1.340 248 G HN 0.404 nan 8.290 nan 0.000 0.447 249 K N -0.317 120.080 120.400 -0.005 0.000 2.522 249 K HA 0.408 4.728 4.320 0.000 0.000 0.275 249 K C -0.605 176.006 176.600 0.019 0.000 1.006 249 K CA -1.236 55.075 56.287 0.039 0.000 0.890 249 K CB 1.352 33.889 32.500 0.062 0.000 1.475 249 K HN 0.153 nan 8.250 nan 0.000 0.441 250 N N 2.238 120.990 118.700 0.088 0.000 2.439 250 N HA 0.177 4.917 4.740 0.000 0.000 0.249 250 N C -1.742 173.834 175.510 0.111 0.000 1.003 250 N CA -2.161 50.941 53.050 0.087 0.000 0.942 250 N CB 1.031 39.585 38.487 0.113 0.000 1.115 250 N HN 0.212 nan 8.380 nan 0.000 0.505 251 P HA -0.229 nan 4.420 nan 0.000 0.217 251 P C 1.210 178.600 177.300 0.150 0.000 1.151 251 P CA 1.156 64.282 63.100 0.043 0.000 0.849 251 P CB 0.219 31.928 31.700 0.015 0.000 0.787 252 I N 0.530 121.180 120.570 0.133 0.000 2.179 252 I HA -0.168 4.002 4.170 0.000 0.000 0.242 252 I C 2.546 178.789 176.117 0.211 0.000 1.088 252 I CA 1.264 62.645 61.300 0.136 0.000 1.357 252 I CB -1.876 36.185 38.000 0.102 0.000 1.051 252 I HN 0.086 nan 8.210 nan 0.000 0.409 253 E N 0.540 120.906 120.200 0.276 0.000 2.160 253 E HA -0.248 4.102 4.350 0.000 0.000 0.195 253 E C 2.240 179.070 176.600 0.383 0.000 0.991 253 E CA 1.493 58.107 56.400 0.356 0.000 0.810 253 E CB -0.052 29.823 29.700 0.293 0.000 0.742 253 E HN 0.494 nan 8.360 nan 0.000 0.466 254 Y N -0.182 120.208 120.300 0.150 0.000 2.286 254 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 254 Y C 2.299 178.241 175.900 0.071 0.000 1.124 254 Y CA 0.992 59.160 58.100 0.114 0.000 1.178 254 Y CB -0.486 38.027 38.460 0.089 0.000 1.010 254 Y HN 0.086 nan 8.280 nan 0.000 0.536 255 A N -0.534 122.406 122.820 0.199 0.000 1.968 255 A HA -0.050 4.271 4.320 0.000 0.000 0.217 255 A C 2.121 179.688 177.584 -0.028 0.000 1.169 255 A CA 1.156 53.238 52.037 0.075 0.000 0.638 255 A CB -0.827 18.209 19.000 0.059 0.000 0.812 255 A HN 0.437 nan 8.150 nan 0.000 0.446 256 L N -2.505 118.684 121.223 -0.057 0.000 2.209 256 L HA 0.091 4.431 4.340 0.000 0.000 0.207 256 L C 0.346 176.791 176.870 -0.708 0.000 1.094 256 L CA 0.632 55.248 54.840 -0.373 0.000 0.790 256 L CB -0.010 41.809 42.059 -0.400 0.000 0.932 256 L HN 0.378 nan 8.230 nan 0.000 0.447 257 F N -1.090 118.840 119.950 -0.035 0.000 2.761 257 F HA 0.338 4.865 4.527 0.000 0.000 0.367 257 F C 1.287 177.013 175.800 -0.124 0.000 1.386 257 F CA -0.486 57.470 58.000 -0.074 0.000 1.177 257 F CB 0.255 39.206 39.000 -0.082 0.000 1.092 257 F HN -0.194 nan 8.300 nan 0.000 0.517 258 G N -0.341 108.453 108.800 -0.009 0.000 3.088 258 G HA2 0.386 4.346 3.960 0.000 0.000 0.212 258 G HA3 0.386 4.346 3.960 0.000 0.000 0.212 258 G C 1.174 176.040 174.900 -0.056 0.000 1.173 258 G CA 0.372 45.445 45.100 -0.045 0.000 0.779 258 G HN 0.763 nan 8.290 nan 0.000 0.540 259 G N 0.677 109.449 108.800 -0.047 0.000 2.574 259 G HA2 -0.330 3.630 3.960 0.000 0.000 0.286 259 G HA3 -0.330 3.630 3.960 0.000 0.000 0.286 259 G C 0.181 175.008 174.900 -0.122 0.000 1.212 259 G CA 0.402 45.465 45.100 -0.062 0.000 0.979 259 G HN 0.847 nan 8.290 nan 0.000 0.557 260 E N 1.040 121.140 120.200 -0.166 0.000 2.290 260 E HA 0.462 4.812 4.350 0.000 0.000 0.277 260 E C 0.277 176.604 176.600 -0.455 0.000 1.035 260 E CA 0.565 56.749 56.400 -0.360 0.000 0.873 260 E CB 0.748 30.181 29.700 -0.445 0.000 1.029 260 E HN 0.383 nan 8.360 nan 0.000 0.419 261 D N 3.469 123.597 120.400 -0.453 0.000 2.520 261 D HA 0.002 4.642 4.640 0.000 0.000 0.223 261 D C -0.450 175.803 176.300 -0.078 0.000 1.186 261 D CA 0.013 53.883 54.000 -0.217 0.000 0.821 261 D CB 0.158 40.919 40.800 -0.064 0.000 1.072 261 D HN 0.661 nan 8.370 nan 0.000 0.518 262 Y N 0.182 120.479 120.300 -0.005 0.000 3.825 262 Y HA -0.279 4.271 4.550 0.000 0.000 0.221 262 Y C 0.732 176.615 175.900 -0.028 0.000 1.195 262 Y CA 0.397 58.487 58.100 -0.016 0.000 1.699 262 Y CB -1.889 36.569 38.460 -0.003 0.000 1.531 262 Y HN 0.041 nan 8.280 nan 0.000 0.640 263 Q N 0.300 120.124 119.800 0.041 0.000 2.286 263 Q HA 0.761 5.101 4.340 0.000 0.000 0.250 263 Q C 0.121 176.108 176.000 -0.022 0.000 1.021 263 Q CA -0.910 54.892 55.803 -0.002 0.000 0.930 263 Q CB 1.506 30.245 28.738 0.001 0.000 1.266 263 Q HN 0.388 nan 8.270 nan 0.000 0.491 264 L N 1.153 122.355 121.223 -0.035 0.000 2.325 264 L HA 0.492 4.832 4.340 0.000 0.000 0.278 264 L C -0.624 176.362 176.870 0.193 0.000 1.023 264 L CA -0.993 53.878 54.840 0.051 0.000 0.811 264 L CB 1.224 43.272 42.059 -0.019 0.000 1.249 264 L HN 0.263 nan 8.230 nan 0.000 0.431 265 L N 4.803 126.141 121.223 0.192 0.000 2.345 265 L HA 0.585 4.925 4.340 0.000 0.000 0.274 265 L C -0.896 176.131 176.870 0.260 0.000 0.999 265 L CA -0.161 54.771 54.840 0.153 0.000 0.849 265 L CB 0.749 42.835 42.059 0.045 0.000 1.220 265 L HN 0.434 nan 8.230 nan 0.000 0.422 266 F N 1.448 121.450 119.950 0.087 0.000 2.629 266 F HA 0.953 5.480 4.527 0.000 0.000 0.316 266 F C -0.398 175.483 175.800 0.134 0.000 1.081 266 F CA -0.521 57.542 58.000 0.105 0.000 0.954 266 F CB 1.862 40.945 39.000 0.139 0.000 1.337 266 F HN 0.453 nan 8.300 nan 0.000 0.474 267 T N -0.547 114.131 114.554 0.207 0.000 2.900 267 T HA 0.828 5.178 4.350 0.000 0.000 0.295 267 T C -1.414 173.452 174.700 0.278 0.000 1.044 267 T CA -0.440 61.729 62.100 0.116 0.000 0.995 267 T CB 1.844 70.766 68.868 0.089 0.000 1.072 267 T HN 1.581 nan 8.240 nan 0.000 0.473 268 H N -1.171 118.091 119.070 0.320 0.000 2.919 268 H HA 0.532 5.088 4.556 0.000 0.000 0.270 268 H C -3.521 171.985 175.328 0.296 0.000 1.412 268 H CA -1.561 54.651 56.048 0.274 0.000 1.261 268 H CB -0.409 29.515 29.762 0.270 0.000 1.850 268 H HN 0.557 nan 8.280 nan 0.000 0.478 269 P HA -0.012 nan 4.420 nan 0.000 0.265 269 P C 0.404 177.983 177.300 0.465 0.000 1.193 269 P CA 0.052 63.355 63.100 0.337 0.000 0.765 269 P CB 1.312 33.121 31.700 0.181 0.000 0.823 270 K N 3.550 124.187 120.400 0.394 0.000 2.160 270 K HA -0.188 4.132 4.320 0.000 0.000 0.206 270 K C 0.961 177.806 176.600 0.408 0.000 1.047 270 K CA 1.608 58.183 56.287 0.480 0.000 0.930 270 K CB -0.168 32.507 32.500 0.291 0.000 0.720 270 K HN 0.502 nan 8.250 nan 0.000 0.450 271 E N 0.577 120.910 120.200 0.221 0.000 2.780 271 E HA -0.064 4.286 4.350 0.000 0.000 0.234 271 E C -0.098 176.452 176.600 -0.084 0.000 1.425 271 E CA 0.319 56.769 56.400 0.083 0.000 1.481 271 E CB 0.033 29.758 29.700 0.041 0.000 1.357 271 E HN 0.171 nan 8.360 nan 0.000 0.431 272 R N 0.922 121.375 120.500 -0.079 0.000 2.452 272 R HA 0.098 4.438 4.340 0.000 0.000 0.361 272 R C -0.948 175.201 176.300 -0.252 0.000 0.918 272 R CA -0.521 55.348 56.100 -0.386 0.000 1.080 272 R CB 0.344 30.239 30.300 -0.675 0.000 1.471 272 R HN 0.375 nan 8.270 nan 0.000 0.633 273 W N 0.396 121.636 121.300 -0.100 0.000 2.184 273 W HA 0.394 5.054 4.660 0.000 0.000 0.338 273 W C -0.289 176.123 176.519 -0.178 0.000 1.257 273 W CA -0.527 56.744 57.345 -0.123 0.000 1.243 273 W CB 0.146 29.584 29.460 -0.037 0.000 1.122 273 W HN -0.064 nan 8.180 nan 0.000 0.585 274 N N 3.201 121.899 118.700 -0.003 0.000 2.518 274 N HA 0.138 4.878 4.740 0.000 0.000 0.283 274 N C -1.267 174.250 175.510 0.011 0.000 1.119 274 N CA -1.479 51.508 53.050 -0.105 0.000 0.983 274 N CB 2.098 40.456 38.487 -0.215 0.000 1.139 274 N HN 0.200 nan 8.380 nan 0.000 0.465 275 P HA 0.054 nan 4.420 nan 0.000 0.241 275 P C 0.146 177.131 177.300 -0.526 0.000 1.191 275 P CA 0.836 63.705 63.100 -0.385 0.000 0.771 275 P CB 0.033 31.269 31.700 -0.773 0.000 0.929 276 F N -1.186 118.781 119.950 0.029 0.000 2.767 276 F HA 0.299 4.826 4.527 0.000 0.000 0.323 276 F C 1.022 176.806 175.800 -0.027 0.000 1.091 276 F CA -0.443 57.560 58.000 0.004 0.000 1.192 276 F CB 0.432 39.423 39.000 -0.014 0.000 1.056 276 F HN -0.315 nan 8.300 nan 0.000 0.571 277 L N 1.788 123.042 121.223 0.051 0.000 2.307 277 L HA 0.342 4.682 4.340 0.000 0.000 0.284 277 L C -0.253 176.659 176.870 0.070 0.000 1.023 277 L CA -1.131 53.677 54.840 -0.052 0.000 0.810 277 L CB 0.952 42.715 42.059 -0.492 0.000 1.231 277 L HN 0.048 nan 8.230 nan 0.000 0.423 281 E N 3.329 123.474 120.200 -0.093 0.000 2.290 281 E HA 0.379 4.729 4.350 0.000 0.000 0.277 281 E C 0.660 177.065 176.600 -0.325 0.000 1.035 281 E CA -0.442 55.642 56.400 -0.528 0.000 0.873 281 E CB 0.444 29.800 29.700 -0.573 0.000 1.029 281 E HN 0.754 nan 8.360 nan 0.000 0.419 282 I N 1.066 121.430 120.570 -0.343 0.000 4.288 282 I HA 0.513 4.683 4.170 0.000 0.000 0.331 282 I C 0.555 176.559 176.117 -0.188 0.000 1.322 282 I CA -0.274 60.902 61.300 -0.208 0.000 1.149 282 I CB 0.973 38.882 38.000 -0.152 0.000 1.112 282 I HN 0.489 nan 8.210 nan 0.000 0.403 283 G N 1.001 109.654 108.800 -0.245 0.000 2.570 283 G HA2 0.622 4.582 3.960 0.000 0.000 0.310 283 G HA3 0.622 4.582 3.960 0.000 0.000 0.310 283 G C -1.492 173.296 174.900 -0.186 0.000 1.266 283 G CA -0.946 44.052 45.100 -0.171 0.000 0.825 283 G HN 0.075 nan 8.290 nan 0.000 0.483 284 R N -1.613 118.818 120.500 -0.115 0.000 2.869 284 R HA 0.710 5.050 4.340 0.000 0.000 0.263 284 R C -1.578 174.692 176.300 -0.049 0.000 1.066 284 R CA -0.833 55.213 56.100 -0.090 0.000 0.960 284 R CB 2.228 32.488 30.300 -0.066 0.000 1.221 284 R HN 0.336 nan 8.270 nan 0.000 0.474 285 V N 1.509 121.407 119.914 -0.026 0.000 2.409 285 V HA 0.384 4.504 4.120 0.000 0.000 0.291 285 V C -0.164 175.932 176.094 0.003 0.000 1.020 285 V CA -0.381 61.918 62.300 -0.001 0.000 0.848 285 V CB 1.488 33.320 31.823 0.015 0.000 0.990 285 V HN 0.773 nan 8.190 nan 0.000 0.430 286 E N 1.724 121.927 120.200 0.004 0.000 2.490 286 E HA 0.338 4.688 4.350 0.000 0.000 0.176 286 E C 0.274 176.875 176.600 0.003 0.000 0.781 286 E CA -0.768 55.630 56.400 -0.004 0.000 0.911 286 E CB 0.805 30.489 29.700 -0.026 0.000 2.014 286 E HN 0.622 nan 8.360 nan 0.000 0.388 287 E N 0.333 120.526 120.200 -0.011 0.000 3.145 287 E HA -0.270 4.080 4.350 0.000 0.000 0.365 287 E C 0.093 176.702 176.600 0.015 0.000 1.238 287 E CA 2.395 58.791 56.400 -0.007 0.000 1.180 287 E CB -0.585 29.097 29.700 -0.030 0.000 1.144 287 E HN 0.594 nan 8.360 nan 0.000 0.435 291 V N -0.100 119.730 119.914 -0.140 0.000 2.760 291 V HA 0.790 4.910 4.120 0.000 0.000 0.309 291 V C -1.251 174.571 176.094 -0.452 0.000 1.077 291 V CA -0.682 61.550 62.300 -0.113 0.000 0.910 291 V CB 1.577 33.340 31.823 -0.099 0.000 1.008 291 V HN 0.644 nan 8.190 nan 0.000 0.424 292 F N 2.185 122.123 119.950 -0.020 0.000 2.576 292 F HA 0.794 5.321 4.527 0.000 0.000 0.313 292 F C -0.235 175.550 175.800 -0.024 0.000 1.078 292 F CA -0.997 56.993 58.000 -0.016 0.000 0.921 292 F CB 2.354 41.346 39.000 -0.014 0.000 1.232 292 F HN 0.178 nan 8.300 nan 0.000 0.459 293 V N 1.799 121.789 119.914 0.127 0.000 2.483 293 V HA 0.295 4.415 4.120 0.000 0.000 0.297 293 V C -0.676 175.468 176.094 0.084 0.000 1.027 293 V CA -1.079 61.261 62.300 0.067 0.000 0.855 293 V CB 1.438 33.273 31.823 0.020 0.000 0.995 293 V HN 0.817 nan 8.190 nan 0.000 0.424 294 D N 4.100 124.536 120.400 0.059 0.000 2.860 294 D HA -0.213 4.427 4.640 0.000 0.000 0.229 294 D C 1.357 177.695 176.300 0.063 0.000 1.169 294 D CA 2.079 56.107 54.000 0.046 0.000 0.737 294 D CB -1.010 39.812 40.800 0.037 0.000 1.080 294 D HN 1.470 nan 8.370 nan 0.000 0.424 295 G N -2.414 106.446 108.800 0.099 0.000 2.175 295 G HA2 -0.110 3.850 3.960 0.000 0.000 0.244 295 G HA3 -0.110 3.850 3.960 0.000 0.000 0.244 295 G C 0.372 175.390 174.900 0.197 0.000 0.982 295 G CA 1.012 46.173 45.100 0.101 0.000 0.641 295 G HN 0.992 nan 8.290 nan 0.000 0.527 296 K N 0.585 121.114 120.400 0.214 0.000 2.221 296 K HA 0.829 5.149 4.320 0.000 0.000 0.258 296 K C 0.270 176.972 176.600 0.169 0.000 0.944 296 K CA -0.050 56.353 56.287 0.194 0.000 0.823 296 K CB 1.091 33.650 32.500 0.099 0.000 1.113 296 K HN 0.504 nan 8.250 nan 0.000 0.431 297 K N 0.461 120.898 120.400 0.063 0.000 2.336 297 K HA 0.454 4.774 4.320 0.000 0.000 0.262 297 K C -0.782 175.666 176.600 -0.254 0.000 0.992 297 K CA -0.129 55.861 56.287 -0.495 0.000 0.927 297 K CB 0.721 32.967 32.500 -0.423 0.000 0.956 297 K HN 0.377 nan 8.250 nan 0.000 0.495 298 V N 0.975 120.705 119.914 -0.306 0.000 2.777 298 V HA 0.441 4.561 4.120 0.000 0.000 0.306 298 V C -0.908 175.134 176.094 -0.086 0.000 1.112 298 V CA -0.699 61.536 62.300 -0.108 0.000 0.917 298 V CB 1.508 33.300 31.823 -0.053 0.000 1.018 298 V HN 0.928 nan 8.190 nan 0.000 0.426 299 E N 3.904 124.108 120.200 0.006 0.000 2.293 299 E HA 0.862 5.212 4.350 0.000 0.000 0.270 299 E C -2.571 174.108 176.600 0.132 0.000 0.879 299 E CA -1.683 54.732 56.400 0.024 0.000 0.756 299 E CB 1.371 31.064 29.700 -0.012 0.000 1.208 299 E HN 0.694 nan 8.360 nan 0.000 0.428 300 P HA 0.000 nan 4.420 nan 0.000 0.216 300 P CA 0.000 63.237 63.100 0.228 0.000 0.800 300 P CB 0.000 31.791 31.700 0.151 0.000 0.726