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 1udy_1_A DATA FIRST_RESID 11 DATA SEQUENCE GFSFELTEQQ KEFQATARKF AREEIIPVAA EYDRTGEYPV PLLKRAWELG DATA SEQUENCE LMNTHIPESF GGLGLGIIDS CLITEELAYG CTGVQTAIEA NTLGQVPLII DATA SEQUENCE GGNYQQQKKY LGRMTEEPLM CAYCVTEPGA GSDVAGIKTK AEKKGDEYII DATA SEQUENCE NGQKMWITNG GKANWYFLLA RSDPDPKAPA SKAFTGFIVE ADTPGVQIGR DATA SEQUENCE KEINMGQRCS DTRGIVFEDV RVPKENVLTG EGAGFKIAMG TFDKTRPPVA DATA SEQUENCE AGAVGLAQRA LDEATKYALE RKTFGKLLAE HQGISFLLAD MAMKVELARL DATA SEQUENCE SYQRAAWEID SGRRNTYYAS IAKAYAADIA NQLATDAVQV FGGNGFNTEY DATA SEQUENCE PVEKLMRDAK IYQIYEGTAQ IQRIIIAREH IGRYK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 11 G C 0.000 174.744 174.900 -0.260 0.000 0.946 11 G CA 0.000 44.958 45.100 -0.237 0.000 0.502 12 F N 1.013 120.863 119.950 -0.167 0.000 2.529 12 F HA 0.620 5.148 4.527 0.001 0.000 0.365 12 F C 1.071 176.692 175.800 -0.299 0.000 1.102 12 F CA 0.073 57.894 58.000 -0.299 0.000 1.271 12 F CB 1.724 40.602 39.000 -0.203 0.000 1.120 12 F HN 0.362 nan 8.300 nan 0.000 0.579 13 S N 3.462 118.988 115.700 -0.291 0.000 2.592 13 S HA 0.533 5.004 4.470 0.002 0.000 0.275 13 S C -0.971 173.327 174.600 -0.504 0.000 1.169 13 S CA -0.550 57.498 58.200 -0.252 0.000 0.958 13 S CB 0.087 63.213 63.200 -0.123 0.000 1.095 13 S HN 0.352 nan 8.310 nan 0.000 0.471 14 F N 2.207 122.132 119.950 -0.042 0.000 2.893 14 F HA 0.466 4.994 4.527 0.002 0.000 0.340 14 F C 0.426 176.204 175.800 -0.036 0.000 1.300 14 F CA -0.507 57.455 58.000 -0.064 0.000 1.227 14 F CB 0.803 39.747 39.000 -0.093 0.000 1.044 14 F HN 0.495 nan 8.300 nan 0.000 0.512 15 E N 0.948 121.188 120.200 0.067 0.000 2.207 15 E HA 0.599 4.950 4.350 0.002 0.000 0.270 15 E C -1.481 175.142 176.600 0.038 0.000 0.927 15 E CA -0.693 55.738 56.400 0.053 0.000 0.799 15 E CB 1.457 31.176 29.700 0.032 0.000 1.172 15 E HN 0.117 nan 8.360 nan 0.000 0.404 16 L N 3.091 124.335 121.223 0.036 0.000 2.307 16 L HA 0.413 4.754 4.340 0.002 0.000 0.282 16 L C -0.078 176.797 176.870 0.008 0.000 1.051 16 L CA -0.141 54.718 54.840 0.031 0.000 0.804 16 L CB 1.435 43.514 42.059 0.034 0.000 1.197 16 L HN 0.782 nan 8.230 nan 0.000 0.431 17 T N -0.367 114.188 114.554 0.001 0.000 2.926 17 T HA 0.098 4.449 4.350 0.002 0.000 0.307 17 T C 1.072 175.736 174.700 -0.061 0.000 1.059 17 T CA -0.456 61.630 62.100 -0.023 0.000 1.122 17 T CB 0.720 69.576 68.868 -0.020 0.000 0.972 17 T HN 0.599 nan 8.240 nan 0.000 0.545 18 E N 0.557 120.719 120.200 -0.064 0.000 2.169 18 E HA -0.226 4.125 4.350 0.002 0.000 0.202 18 E C 2.158 178.663 176.600 -0.157 0.000 1.016 18 E CA 1.751 58.099 56.400 -0.086 0.000 0.817 18 E CB -0.267 29.391 29.700 -0.069 0.000 0.736 18 E HN 0.867 nan 8.360 nan 0.000 0.462 19 Q N -0.270 119.402 119.800 -0.214 0.000 2.046 19 Q HA -0.192 4.149 4.340 0.002 0.000 0.200 19 Q C 2.089 177.691 176.000 -0.663 0.000 0.975 19 Q CA 1.451 56.997 55.803 -0.428 0.000 0.836 19 Q CB 0.009 28.514 28.738 -0.388 0.000 0.896 19 Q HN 0.413 nan 8.270 nan 0.000 0.428 20 Q N 0.049 119.626 119.800 -0.371 0.000 2.170 20 Q HA -0.153 4.188 4.340 0.002 0.000 0.203 20 Q C 1.879 177.813 176.000 -0.110 0.000 0.976 20 Q CA 1.097 56.785 55.803 -0.191 0.000 0.858 20 Q CB 0.011 28.758 28.738 0.015 0.000 0.907 20 Q HN 0.265 nan 8.270 nan 0.000 0.433 21 K N 0.683 121.015 120.400 -0.112 0.000 2.283 21 K HA -0.138 4.183 4.320 0.002 0.000 0.202 21 K C 1.751 178.314 176.600 -0.062 0.000 1.048 21 K CA 0.960 57.215 56.287 -0.054 0.000 0.948 21 K CB 0.109 32.580 32.500 -0.048 0.000 0.742 21 K HN 0.317 nan 8.250 nan 0.000 0.458 22 E N 0.052 120.157 120.200 -0.158 0.000 2.033 22 E HA -0.096 4.255 4.350 0.002 0.000 0.189 22 E C 1.850 178.470 176.600 0.033 0.000 0.979 22 E CA 0.777 57.112 56.400 -0.108 0.000 0.802 22 E CB -0.108 29.474 29.700 -0.197 0.000 0.763 22 E HN 0.136 nan 8.360 nan 0.000 0.449 23 F N 1.938 121.895 119.950 0.012 0.000 2.091 23 F HA -0.249 4.279 4.527 0.001 0.000 0.299 23 F C 2.591 178.405 175.800 0.023 0.000 1.103 23 F CA 1.339 59.346 58.000 0.012 0.000 1.228 23 F CB -1.132 37.879 39.000 0.019 0.000 0.984 23 F HN 0.082 nan 8.300 nan 0.000 0.477 24 Q N 0.033 119.970 119.800 0.228 0.000 2.061 24 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 24 Q C 2.364 178.422 176.000 0.097 0.000 0.984 24 Q CA 1.820 57.707 55.803 0.140 0.000 0.846 24 Q CB -0.312 28.487 28.738 0.102 0.000 0.902 24 Q HN 0.360 nan 8.270 nan 0.000 0.421 25 A N -0.184 122.681 122.820 0.074 0.000 1.972 25 A HA -0.170 4.151 4.320 0.002 0.000 0.219 25 A C 2.151 179.780 177.584 0.075 0.000 1.169 25 A CA 1.876 53.945 52.037 0.054 0.000 0.635 25 A CB -0.785 18.235 19.000 0.034 0.000 0.810 25 A HN 0.486 nan 8.150 nan 0.000 0.446 26 T N 0.267 114.880 114.554 0.099 0.000 2.668 26 T HA 0.022 4.373 4.350 0.002 0.000 0.262 26 T C 2.334 177.117 174.700 0.138 0.000 1.045 26 T CA 1.655 63.817 62.100 0.103 0.000 1.152 26 T CB -0.627 68.299 68.868 0.096 0.000 0.864 26 T HN 0.598 nan 8.240 nan 0.000 0.419 27 A N 1.871 124.775 122.820 0.140 0.000 1.892 27 A HA -0.223 4.098 4.320 0.002 0.000 0.218 27 A C 2.284 179.976 177.584 0.180 0.000 1.188 27 A CA 2.345 54.493 52.037 0.185 0.000 0.631 27 A CB -0.751 18.333 19.000 0.140 0.000 0.822 27 A HN 0.475 nan 8.150 nan 0.000 0.447 28 R N -0.083 120.476 120.500 0.098 0.000 2.080 28 R HA -0.215 4.126 4.340 0.002 0.000 0.236 28 R C 2.351 178.677 176.300 0.042 0.000 1.137 28 R CA 2.209 58.325 56.100 0.027 0.000 0.943 28 R CB -0.351 29.940 30.300 -0.016 0.000 0.846 28 R HN 0.569 nan 8.270 nan 0.000 0.431 29 K N -0.456 119.991 120.400 0.077 0.000 2.009 29 K HA -0.222 4.099 4.320 0.002 0.000 0.210 29 K C 2.044 178.722 176.600 0.130 0.000 1.049 29 K CA 1.818 58.156 56.287 0.085 0.000 0.929 29 K CB -0.427 32.129 32.500 0.092 0.000 0.714 29 K HN 0.203 nan 8.250 nan 0.000 0.440 30 F N 1.561 121.526 119.950 0.025 0.000 2.091 30 F HA -0.226 4.302 4.527 0.002 0.000 0.299 30 F C 2.058 177.883 175.800 0.042 0.000 1.103 30 F CA 1.782 59.801 58.000 0.033 0.000 1.228 30 F CB -0.838 38.180 39.000 0.030 0.000 0.984 30 F HN 0.152 nan 8.300 nan 0.000 0.477 31 A N 0.435 123.192 122.820 -0.104 0.000 1.933 31 A HA -0.149 4.172 4.320 0.002 0.000 0.218 31 A C 2.336 179.867 177.584 -0.089 0.000 1.175 31 A CA 1.659 53.589 52.037 -0.178 0.000 0.628 31 A CB -0.583 18.424 19.000 0.011 0.000 0.814 31 A HN 0.511 nan 8.150 nan 0.000 0.444 32 R N -0.845 119.639 120.500 -0.026 0.000 2.210 32 R HA 0.065 4.406 4.340 0.002 0.000 0.203 32 R C 1.518 177.819 176.300 0.002 0.000 1.010 32 R CA 1.088 57.199 56.100 0.019 0.000 1.008 32 R CB -0.010 30.300 30.300 0.017 0.000 0.923 32 R HN 0.622 nan 8.270 nan 0.000 0.469 33 E N 0.130 120.320 120.200 -0.016 0.000 2.340 33 E HA -0.013 4.338 4.350 0.002 0.000 0.198 33 E C 1.130 177.714 176.600 -0.026 0.000 0.961 33 E CA 0.464 56.864 56.400 0.000 0.000 0.905 33 E CB 0.565 30.285 29.700 0.034 0.000 0.884 33 E HN 0.332 nan 8.360 nan 0.000 0.491 34 E N -0.052 120.082 120.200 -0.110 0.000 2.364 34 E HA 0.129 4.480 4.350 0.002 0.000 0.203 34 E C 1.886 178.357 176.600 -0.215 0.000 0.888 34 E CA 0.049 56.362 56.400 -0.144 0.000 0.989 34 E CB 0.566 30.189 29.700 -0.130 0.000 0.985 34 E HN 0.104 nan 8.360 nan 0.000 0.499 35 I N 1.280 121.644 120.570 -0.343 0.000 2.270 35 I HA -0.139 4.032 4.170 0.002 0.000 0.239 35 I C 2.406 178.472 176.117 -0.084 0.000 1.080 35 I CA 0.741 61.895 61.300 -0.243 0.000 1.383 35 I CB -0.114 37.704 38.000 -0.304 0.000 1.097 35 I HN 0.030 nan 8.210 nan 0.000 0.420 36 I N 1.403 121.939 120.570 -0.057 0.000 2.145 36 I HA -0.241 3.930 4.170 0.002 0.000 0.244 36 I C -0.420 175.692 176.117 -0.008 0.000 1.075 36 I CA 1.827 63.122 61.300 -0.009 0.000 1.332 36 I CB -1.670 36.348 38.000 0.030 0.000 1.033 36 I HN 0.183 nan 8.210 nan 0.000 0.410 37 P HA -0.120 nan 4.420 nan 0.000 0.226 37 P C 1.072 178.367 177.300 -0.008 0.000 1.146 37 P CA 1.127 64.222 63.100 -0.009 0.000 0.773 37 P CB 0.014 31.710 31.700 -0.006 0.000 0.772 38 V N -6.796 113.125 119.914 0.012 0.000 3.392 38 V HA 0.482 4.603 4.120 0.002 0.000 0.294 38 V C 1.727 177.879 176.094 0.096 0.000 1.561 38 V CA 0.467 62.782 62.300 0.026 0.000 1.056 38 V CB -0.583 31.278 31.823 0.064 0.000 0.882 38 V HN -0.064 nan 8.190 nan 0.000 0.440 39 A N 1.407 124.285 122.820 0.096 0.000 1.972 39 A HA 0.130 4.451 4.320 0.002 0.000 0.219 39 A C 2.401 180.035 177.584 0.084 0.000 1.169 39 A CA 2.389 54.501 52.037 0.124 0.000 0.635 39 A CB -0.691 18.335 19.000 0.043 0.000 0.810 39 A HN 1.161 nan 8.150 nan 0.000 0.446 40 A N -0.268 122.562 122.820 0.017 0.000 1.902 40 A HA -0.152 4.169 4.320 0.002 0.000 0.217 40 A C 1.971 179.540 177.584 -0.025 0.000 1.181 40 A CA 2.096 54.125 52.037 -0.014 0.000 0.623 40 A CB -0.452 18.523 19.000 -0.042 0.000 0.818 40 A HN 0.537 nan 8.150 nan 0.000 0.443 41 E N -0.996 119.164 120.200 -0.067 0.000 2.077 41 E HA -0.175 4.176 4.350 0.002 0.000 0.193 41 E C 1.624 178.149 176.600 -0.125 0.000 0.989 41 E CA 1.439 57.758 56.400 -0.136 0.000 0.800 41 E CB -0.461 29.093 29.700 -0.244 0.000 0.746 41 E HN 0.667 nan 8.360 nan 0.000 0.452 42 Y N 0.403 120.693 120.300 -0.018 0.000 2.293 42 Y HA -0.097 4.454 4.550 0.001 0.000 0.291 42 Y C 2.019 177.914 175.900 -0.007 0.000 1.137 42 Y CA 1.572 59.666 58.100 -0.010 0.000 1.202 42 Y CB -0.490 37.960 38.460 -0.016 0.000 0.990 42 Y HN 0.217 nan 8.280 nan 0.000 0.537 43 D N -0.309 120.166 120.400 0.125 0.000 2.178 43 D HA -0.123 4.518 4.640 0.002 0.000 0.202 43 D C 1.973 178.295 176.300 0.036 0.000 0.974 43 D CA 1.204 55.242 54.000 0.063 0.000 0.841 43 D CB 0.123 40.937 40.800 0.023 0.000 0.953 43 D HN 0.191 nan 8.370 nan 0.000 0.478 44 R N -0.573 119.936 120.500 0.016 0.000 2.052 44 R HA -0.010 4.331 4.340 0.002 0.000 0.226 44 R C 2.559 178.865 176.300 0.009 0.000 1.145 44 R CA 1.716 57.814 56.100 -0.004 0.000 0.952 44 R CB -1.050 29.232 30.300 -0.029 0.000 0.847 44 R HN 0.327 nan 8.270 nan 0.000 0.431 45 T N -2.057 112.503 114.554 0.011 0.000 2.995 45 T HA 0.021 4.372 4.350 0.002 0.000 0.269 45 T C 1.616 176.359 174.700 0.072 0.000 1.091 45 T CA 1.030 63.145 62.100 0.025 0.000 1.128 45 T CB -0.115 68.752 68.868 -0.001 0.000 0.891 45 T HN 0.512 nan 8.240 nan 0.000 0.492 46 G N 1.099 109.963 108.800 0.107 0.000 2.168 46 G HA2 -0.315 3.646 3.960 0.002 0.000 0.263 46 G HA3 -0.315 3.646 3.960 0.002 0.000 0.263 46 G C -0.138 174.862 174.900 0.166 0.000 0.977 46 G CA 0.424 45.596 45.100 0.120 0.000 0.659 46 G HN 0.850 nan 8.290 nan 0.000 0.533 47 E N -0.290 120.046 120.200 0.226 0.000 2.376 47 E HA 0.380 4.731 4.350 0.002 0.000 0.266 47 E C 0.361 177.145 176.600 0.307 0.000 1.009 47 E CA -0.945 55.621 56.400 0.276 0.000 0.902 47 E CB 0.156 30.036 29.700 0.300 0.000 0.972 47 E HN 0.252 nan 8.360 nan 0.000 0.439 48 Y N 6.507 126.856 120.300 0.082 0.000 2.712 48 Y HA 0.009 4.560 4.550 0.001 0.000 0.333 48 Y C -1.674 174.170 175.900 -0.093 0.000 1.225 48 Y CA -1.759 56.335 58.100 -0.009 0.000 1.499 48 Y CB 0.755 39.215 38.460 0.000 0.000 1.288 48 Y HN 0.462 nan 8.280 nan 0.000 0.575 49 P HA 0.020 nan 4.420 nan 0.000 0.226 49 P C 0.822 177.860 177.300 -0.436 0.000 1.758 49 P CA 0.253 62.882 63.100 -0.785 0.000 0.896 49 P CB -0.168 30.986 31.700 -0.910 0.000 1.784 50 V N 1.440 121.231 119.914 -0.205 0.000 2.277 50 V HA -0.222 3.899 4.120 0.002 0.000 0.253 50 V C -0.223 175.862 176.094 -0.015 0.000 1.067 50 V CA 2.543 64.815 62.300 -0.047 0.000 1.047 50 V CB -2.468 29.418 31.823 0.105 0.000 0.649 50 V HN 0.310 nan 8.190 nan 0.000 0.447 51 P HA -0.138 nan 4.420 nan 0.000 0.216 51 P C 1.851 179.209 177.300 0.096 0.000 1.150 51 P CA 1.449 64.599 63.100 0.083 0.000 0.837 51 P CB -0.060 31.724 31.700 0.139 0.000 0.786 52 L N -1.982 119.272 121.223 0.052 0.000 2.179 52 L HA -0.051 4.290 4.340 0.002 0.000 0.208 52 L C 2.370 179.339 176.870 0.166 0.000 1.096 52 L CA 0.804 55.738 54.840 0.157 0.000 0.779 52 L CB -0.717 41.361 42.059 0.032 0.000 0.922 52 L HN -0.033 nan 8.230 nan 0.000 0.443 53 L N -0.151 121.081 121.223 0.015 0.000 2.027 53 L HA -0.213 4.128 4.340 0.002 0.000 0.206 53 L C 2.664 179.581 176.870 0.078 0.000 1.074 53 L CA 1.096 55.944 54.840 0.013 0.000 0.745 53 L CB -0.496 41.514 42.059 -0.082 0.000 0.898 53 L HN 0.181 nan 8.230 nan 0.000 0.433 54 K N 0.416 120.856 120.400 0.066 0.000 2.001 54 K HA -0.193 4.128 4.320 0.002 0.000 0.214 54 K C 2.301 178.992 176.600 0.151 0.000 1.050 54 K CA 1.527 57.872 56.287 0.097 0.000 0.934 54 K CB -0.153 32.387 32.500 0.067 0.000 0.718 54 K HN -0.052 nan 8.250 nan 0.000 0.443 55 R N -0.065 120.498 120.500 0.105 0.000 2.152 55 R HA -0.036 4.304 4.340 0.002 0.000 0.232 55 R C 2.132 178.305 176.300 -0.211 0.000 1.117 55 R CA 1.275 57.387 56.100 0.020 0.000 0.981 55 R CB -0.696 29.678 30.300 0.123 0.000 0.870 55 R HN 0.398 nan 8.270 nan 0.000 0.451 56 A N -0.654 122.055 122.820 -0.185 0.000 1.929 56 A HA -0.161 4.160 4.320 0.002 0.000 0.216 56 A C 1.988 179.501 177.584 -0.119 0.000 1.176 56 A CA 0.913 52.754 52.037 -0.327 0.000 0.628 56 A CB -0.709 18.249 19.000 -0.069 0.000 0.816 56 A HN 0.508 nan 8.150 nan 0.000 0.444 57 W N 1.767 122.984 121.300 -0.138 0.000 2.354 57 W HA -0.242 4.418 4.660 0.000 0.000 0.315 57 W C 2.271 178.736 176.519 -0.091 0.000 1.206 57 W CA 2.224 59.517 57.345 -0.087 0.000 1.290 57 W CB -0.208 29.226 29.460 -0.044 0.000 1.152 57 W HN 0.583 nan 8.180 nan 0.000 0.489 58 E N -0.430 119.778 120.200 0.014 0.000 2.204 58 E HA -0.212 4.139 4.350 0.002 0.000 0.194 58 E C 1.756 178.210 176.600 -0.243 0.000 0.989 58 E CA 1.153 57.442 56.400 -0.185 0.000 0.824 58 E CB -0.864 28.871 29.700 0.059 0.000 0.756 58 E HN 0.263 nan 8.360 nan 0.000 0.477 59 L N 0.819 121.901 121.223 -0.235 0.000 2.627 59 L HA 0.220 4.561 4.340 0.002 0.000 0.233 59 L C 1.308 178.037 176.870 -0.236 0.000 1.144 59 L CA 1.255 55.953 54.840 -0.237 0.000 0.892 59 L CB -0.177 41.674 42.059 -0.346 0.000 1.039 59 L HN 0.434 nan 8.230 nan 0.000 0.442 60 G N -0.734 107.887 108.800 -0.298 0.000 2.179 60 G HA2 -0.318 3.643 3.960 0.002 0.000 0.257 60 G HA3 -0.318 3.643 3.960 0.002 0.000 0.257 60 G C 0.932 175.676 174.900 -0.260 0.000 1.010 60 G CA 0.667 45.588 45.100 -0.298 0.000 0.736 60 G HN 0.413 nan 8.290 nan 0.000 0.513 61 L N -1.292 119.795 121.223 -0.226 0.000 2.592 61 L HA 0.446 4.787 4.340 0.002 0.000 0.227 61 L C 1.654 178.458 176.870 -0.110 0.000 1.127 61 L CA 0.125 54.862 54.840 -0.171 0.000 0.884 61 L CB -0.017 41.954 42.059 -0.147 0.000 1.065 61 L HN 0.391 nan 8.230 nan 0.000 0.457 62 M N -0.659 118.885 119.600 -0.094 0.000 2.821 62 M HA 0.302 4.783 4.480 0.002 0.000 0.304 62 M C 0.113 176.410 176.300 -0.006 0.000 1.233 62 M CA -0.584 54.711 55.300 -0.008 0.000 0.851 62 M CB 1.535 34.195 32.600 0.101 0.000 1.723 62 M HN 0.045 nan 8.290 nan 0.000 0.493 63 N N 0.551 119.283 118.700 0.053 0.000 2.693 63 N HA -0.213 4.528 4.740 0.002 0.000 0.250 63 N C 0.815 176.345 175.510 0.034 0.000 1.033 63 N CA 1.205 54.300 53.050 0.076 0.000 0.747 63 N CB -1.464 37.103 38.487 0.134 0.000 0.964 63 N HN 0.870 nan 8.380 nan 0.000 0.540 64 T N -1.501 113.050 114.554 -0.004 0.000 2.778 64 T HA -0.231 4.120 4.350 0.002 0.000 0.269 64 T C 1.440 176.167 174.700 0.045 0.000 1.050 64 T CA 1.773 63.848 62.100 -0.042 0.000 1.137 64 T CB -0.136 68.681 68.868 -0.086 0.000 0.860 64 T HN 0.547 nan 8.240 nan 0.000 0.468 65 H N -0.223 118.831 119.070 -0.025 0.000 2.548 65 H HA 0.415 4.972 4.556 0.002 0.000 0.265 65 H C 0.427 175.771 175.328 0.027 0.000 0.969 65 H CA -0.282 55.764 56.048 -0.003 0.000 1.155 65 H CB -0.433 29.325 29.762 -0.007 0.000 1.394 65 H HN 0.416 nan 8.280 nan 0.000 0.570 66 I N 2.882 123.484 120.570 0.053 0.000 2.668 66 I HA 0.040 4.211 4.170 0.002 0.000 0.285 66 I C -1.978 174.166 176.117 0.045 0.000 1.168 66 I CA -1.671 59.657 61.300 0.047 0.000 1.424 66 I CB 0.730 38.789 38.000 0.098 0.000 1.377 66 I HN 0.095 nan 8.210 nan 0.000 0.560 67 P HA -0.017 nan 4.420 nan 0.000 0.266 67 P C 0.286 177.630 177.300 0.072 0.000 1.195 67 P CA 0.107 63.276 63.100 0.115 0.000 0.768 67 P CB 0.496 32.367 31.700 0.286 0.000 0.838 68 E N 0.929 121.115 120.200 -0.024 0.000 2.209 68 E HA -0.167 4.184 4.350 0.002 0.000 0.196 68 E C 1.519 178.031 176.600 -0.147 0.000 0.993 68 E CA 1.299 57.666 56.400 -0.056 0.000 0.819 68 E CB -0.202 29.467 29.700 -0.051 0.000 0.745 68 E HN 0.452 nan 8.360 nan 0.000 0.477 69 S N 0.285 115.792 115.700 -0.321 0.000 2.419 69 S HA -0.132 4.339 4.470 0.002 0.000 0.235 69 S C 0.910 175.050 174.600 -0.767 0.000 1.019 69 S CA 0.978 58.803 58.200 -0.626 0.000 0.982 69 S CB -0.104 62.474 63.200 -1.036 0.000 0.789 69 S HN 0.245 nan 8.310 nan 0.000 0.490 70 F N 0.380 120.301 119.950 -0.049 0.000 2.791 70 F HA 0.509 5.037 4.527 0.001 0.000 0.308 70 F C 1.457 177.241 175.800 -0.027 0.000 1.138 70 F CA -0.351 57.608 58.000 -0.068 0.000 1.294 70 F CB -0.002 38.930 39.000 -0.113 0.000 0.975 70 F HN 0.181 nan 8.300 nan 0.000 0.512 71 G N 0.167 109.002 108.800 0.059 0.000 2.159 71 G HA2 -0.172 3.789 3.960 0.002 0.000 0.256 71 G HA3 -0.172 3.789 3.960 0.002 0.000 0.256 71 G C 0.621 175.544 174.900 0.040 0.000 0.977 71 G CA -0.193 44.935 45.100 0.048 0.000 0.652 71 G HN 0.821 nan 8.290 nan 0.000 0.531 72 G N -1.188 107.644 108.800 0.053 0.000 2.535 72 G HA2 0.592 4.553 3.960 0.002 0.000 0.303 72 G HA3 0.592 4.553 3.960 0.002 0.000 0.303 72 G C 0.926 175.820 174.900 -0.010 0.000 1.237 72 G CA -0.475 44.640 45.100 0.026 0.000 0.986 72 G HN 0.210 nan 8.290 nan 0.000 0.494 73 L N 0.592 121.796 121.223 -0.033 0.000 2.376 73 L HA 0.123 4.463 4.340 0.002 0.000 0.219 73 L C 2.532 179.397 176.870 -0.008 0.000 1.133 73 L CA 1.683 56.502 54.840 -0.035 0.000 0.816 73 L CB -1.419 40.582 42.059 -0.096 0.000 0.933 73 L HN 1.067 nan 8.230 nan 0.000 0.449 74 G N -0.490 108.301 108.800 -0.016 0.000 2.166 74 G HA2 -0.301 3.660 3.960 0.002 0.000 0.260 74 G HA3 -0.301 3.660 3.960 0.002 0.000 0.260 74 G C 0.435 175.334 174.900 -0.001 0.000 0.986 74 G CA 0.311 45.396 45.100 -0.025 0.000 0.683 74 G HN 0.247 nan 8.290 nan 0.000 0.527 75 L N 0.277 121.515 121.223 0.026 0.000 2.472 75 L HA 0.561 4.902 4.340 0.002 0.000 0.273 75 L C 1.495 178.460 176.870 0.159 0.000 1.254 75 L CA 1.167 56.056 54.840 0.082 0.000 0.823 75 L CB -0.077 41.992 42.059 0.017 0.000 1.096 75 L HN 0.337 nan 8.230 nan 0.000 0.521 76 G N -0.365 108.539 108.800 0.174 0.000 2.735 76 G HA2 0.461 4.422 3.960 0.002 0.000 0.301 76 G HA3 0.461 4.422 3.960 0.002 0.000 0.301 76 G C 0.798 175.782 174.900 0.140 0.000 1.279 76 G CA -0.624 44.602 45.100 0.211 0.000 1.019 76 G HN 0.413 nan 8.290 nan 0.000 0.497 77 I N 0.108 120.720 120.570 0.070 0.000 2.194 77 I HA -0.161 4.010 4.170 0.002 0.000 0.246 77 I C 2.730 178.895 176.117 0.080 0.000 1.093 77 I CA 1.149 62.450 61.300 0.002 0.000 1.355 77 I CB -0.981 37.009 38.000 -0.016 0.000 1.046 77 I HN 0.444 nan 8.210 nan 0.000 0.413 78 I N 0.663 121.310 120.570 0.128 0.000 2.208 78 I HA -0.310 3.861 4.170 0.002 0.000 0.245 78 I C 2.223 178.448 176.117 0.180 0.000 1.097 78 I CA 1.435 62.845 61.300 0.183 0.000 1.363 78 I CB -0.439 37.677 38.000 0.193 0.000 1.051 78 I HN 0.277 nan 8.210 nan 0.000 0.413 79 D N 0.074 120.570 120.400 0.160 0.000 2.097 79 D HA -0.175 4.466 4.640 0.002 0.000 0.197 79 D C 2.236 178.594 176.300 0.096 0.000 0.984 79 D CA 1.537 55.641 54.000 0.172 0.000 0.826 79 D CB -0.140 40.769 40.800 0.181 0.000 0.973 79 D HN 0.192 nan 8.370 nan 0.000 0.460 80 S N 0.049 115.778 115.700 0.048 0.000 2.383 80 S HA -0.164 4.307 4.470 0.002 0.000 0.229 80 S C 2.249 176.845 174.600 -0.007 0.000 1.030 80 S CA 1.080 59.276 58.200 -0.006 0.000 1.002 80 S CB -0.255 62.917 63.200 -0.046 0.000 0.829 80 S HN 0.314 nan 8.310 nan 0.000 0.467 81 C N 0.744 120.057 119.300 0.022 0.000 2.486 81 C HA 0.144 4.605 4.460 0.002 0.000 0.279 81 C C 2.363 177.367 174.990 0.022 0.000 1.302 81 C CA 0.093 59.084 59.018 -0.045 0.000 1.720 81 C CB -1.455 26.287 27.740 0.003 0.000 2.030 81 C HN 0.476 nan 8.230 nan 0.000 0.490 82 L N 0.879 122.195 121.223 0.155 0.000 2.079 82 L HA -0.109 4.231 4.340 0.002 0.000 0.210 82 L C 2.216 179.162 176.870 0.127 0.000 1.081 82 L CA 1.778 56.729 54.840 0.185 0.000 0.752 82 L CB -0.801 41.381 42.059 0.205 0.000 0.896 82 L HN 0.349 nan 8.230 nan 0.000 0.433 83 I N -1.934 118.692 120.570 0.092 0.000 2.333 83 I HA -0.220 3.951 4.170 0.002 0.000 0.246 83 I C 2.334 178.484 176.117 0.055 0.000 1.106 83 I CA 1.053 62.395 61.300 0.070 0.000 1.411 83 I CB -0.554 37.456 38.000 0.017 0.000 1.082 83 I HN 0.170 nan 8.210 nan 0.000 0.420 84 T N 0.172 114.737 114.554 0.018 0.000 2.684 84 T HA -0.234 4.117 4.350 0.002 0.000 0.267 84 T C 1.870 176.581 174.700 0.018 0.000 1.036 84 T CA 1.517 63.621 62.100 0.005 0.000 1.148 84 T CB -0.206 68.634 68.868 -0.047 0.000 0.863 84 T HN 0.353 nan 8.240 nan 0.000 0.436 85 E N 0.284 120.483 120.200 -0.002 0.000 2.085 85 E HA -0.186 4.165 4.350 0.002 0.000 0.194 85 E C 2.172 178.833 176.600 0.103 0.000 0.994 85 E CA 1.025 57.447 56.400 0.037 0.000 0.801 85 E CB 0.076 29.824 29.700 0.080 0.000 0.743 85 E HN 0.410 nan 8.360 nan 0.000 0.453 86 E N 0.332 120.588 120.200 0.092 0.000 2.072 86 E HA -0.168 4.183 4.350 0.002 0.000 0.191 86 E C 2.189 178.865 176.600 0.126 0.000 0.985 86 E CA 0.522 56.972 56.400 0.083 0.000 0.801 86 E CB -0.254 29.485 29.700 0.066 0.000 0.750 86 E HN 0.214 nan 8.360 nan 0.000 0.452 87 L N 0.959 122.256 121.223 0.124 0.000 2.017 87 L HA -0.099 4.242 4.340 0.002 0.000 0.208 87 L C 2.391 179.332 176.870 0.118 0.000 1.073 87 L CA 1.821 56.738 54.840 0.129 0.000 0.745 87 L CB -1.386 40.749 42.059 0.128 0.000 0.894 87 L HN 0.044 nan 8.230 nan 0.000 0.432 88 A N -1.791 121.098 122.820 0.115 0.000 1.978 88 A HA -0.301 4.020 4.320 0.002 0.000 0.220 88 A C 2.309 179.966 177.584 0.122 0.000 1.170 88 A CA 1.526 53.627 52.037 0.108 0.000 0.636 88 A CB -1.067 17.985 19.000 0.086 0.000 0.810 88 A HN 0.514 nan 8.150 nan 0.000 0.448 89 Y N 0.862 121.174 120.300 0.020 0.000 2.256 89 Y HA -0.139 4.412 4.550 0.002 0.000 0.288 89 Y C 2.299 178.203 175.900 0.006 0.000 1.155 89 Y CA 1.406 59.516 58.100 0.017 0.000 1.203 89 Y CB -0.565 37.910 38.460 0.025 0.000 0.980 89 Y HN 0.236 nan 8.280 nan 0.000 0.530 90 G N -1.359 107.568 108.800 0.212 0.000 2.456 90 G HA2 -0.133 3.828 3.960 0.002 0.000 0.213 90 G HA3 -0.133 3.828 3.960 0.002 0.000 0.213 90 G C -0.292 174.614 174.900 0.009 0.000 1.215 90 G CA 0.827 45.983 45.100 0.093 0.000 0.805 90 G HN 0.441 nan 8.290 nan 0.000 0.537 91 C N 0.443 119.753 119.300 0.016 0.000 2.924 91 C HA 0.505 4.966 4.460 0.002 0.000 0.400 91 C C 1.509 176.520 174.990 0.035 0.000 1.032 91 C CA 0.125 59.148 59.018 0.009 0.000 1.236 91 C CB 0.446 28.183 27.740 -0.005 0.000 1.660 91 C HN 0.610 nan 8.230 nan 0.000 0.510 92 T N 1.795 116.388 114.554 0.065 0.000 3.098 92 T HA 0.064 4.414 4.350 0.002 0.000 0.266 92 T C 1.597 176.342 174.700 0.075 0.000 1.145 92 T CA 1.731 63.902 62.100 0.118 0.000 1.092 92 T CB -0.086 68.924 68.868 0.237 0.000 0.908 92 T HN 1.154 nan 8.240 nan 0.000 0.526 93 G N 1.135 109.955 108.800 0.033 0.000 2.404 93 G HA2 -0.054 3.907 3.960 0.002 0.000 0.214 93 G HA3 -0.054 3.907 3.960 0.002 0.000 0.214 93 G C 1.538 176.423 174.900 -0.025 0.000 1.189 93 G CA 0.709 45.815 45.100 0.010 0.000 0.789 93 G HN 0.456 nan 8.290 nan 0.000 0.533 94 V N 0.651 120.533 119.914 -0.053 0.000 2.270 94 V HA -0.208 3.913 4.120 0.002 0.000 0.245 94 V C 2.830 178.905 176.094 -0.032 0.000 1.043 94 V CA 2.116 64.359 62.300 -0.095 0.000 1.014 94 V CB -0.417 31.346 31.823 -0.100 0.000 0.645 94 V HN 0.382 nan 8.190 nan 0.000 0.447 95 Q N 0.031 119.841 119.800 0.017 0.000 2.112 95 Q HA -0.255 4.086 4.340 0.002 0.000 0.206 95 Q C 2.198 178.220 176.000 0.035 0.000 0.987 95 Q CA 2.625 58.455 55.803 0.046 0.000 0.858 95 Q CB -0.498 28.286 28.738 0.076 0.000 0.905 95 Q HN 0.625 nan 8.270 nan 0.000 0.420 96 T N 0.715 115.293 114.554 0.041 0.000 2.915 96 T HA -0.029 4.322 4.350 0.002 0.000 0.269 96 T C 1.654 176.357 174.700 0.004 0.000 1.071 96 T CA 1.063 63.177 62.100 0.022 0.000 1.132 96 T CB -0.199 68.699 68.868 0.050 0.000 0.878 96 T HN 0.454 nan 8.240 nan 0.000 0.479 97 A N 0.985 123.804 122.820 -0.001 0.000 1.897 97 A HA 0.093 4.414 4.320 0.002 0.000 0.215 97 A C 2.216 179.800 177.584 -0.000 0.000 1.181 97 A CA 0.849 52.887 52.037 0.001 0.000 0.620 97 A CB -0.513 18.428 19.000 -0.098 0.000 0.821 97 A HN 0.494 nan 8.150 nan 0.000 0.443 98 I N -0.811 119.754 120.570 -0.008 0.000 2.163 98 I HA -0.180 3.991 4.170 0.002 0.000 0.240 98 I C 2.443 178.563 176.117 0.005 0.000 1.081 98 I CA 1.673 62.980 61.300 0.011 0.000 1.353 98 I CB -0.251 37.767 38.000 0.030 0.000 1.054 98 I HN 0.301 nan 8.210 nan 0.000 0.407 99 E N 1.285 121.482 120.200 -0.006 0.000 2.409 99 E HA -0.122 4.228 4.350 0.002 0.000 0.198 99 E C 1.919 178.488 176.600 -0.053 0.000 1.024 99 E CA 0.983 57.366 56.400 -0.029 0.000 0.861 99 E CB -0.050 29.630 29.700 -0.034 0.000 0.788 99 E HN 0.429 nan 8.360 nan 0.000 0.521 100 A N 0.242 123.038 122.820 -0.040 0.000 2.014 100 A HA -0.132 4.189 4.320 0.002 0.000 0.218 100 A C 1.924 179.482 177.584 -0.044 0.000 1.163 100 A CA 1.291 53.300 52.037 -0.047 0.000 0.652 100 A CB -0.439 18.555 19.000 -0.009 0.000 0.808 100 A HN 0.211 nan 8.150 nan 0.000 0.449 101 N N -0.180 118.503 118.700 -0.028 0.000 2.120 101 N HA -0.099 4.642 4.740 0.002 0.000 0.188 101 N C 1.713 177.215 175.510 -0.013 0.000 1.024 101 N CA 1.965 54.997 53.050 -0.030 0.000 0.852 101 N CB -0.581 37.913 38.487 0.013 0.000 1.003 101 N HN 0.431 nan 8.380 nan 0.000 0.424 102 T N 1.018 115.560 114.554 -0.019 0.000 2.746 102 T HA -0.104 4.247 4.350 0.002 0.000 0.267 102 T C 1.846 176.499 174.700 -0.080 0.000 1.039 102 T CA 0.732 62.816 62.100 -0.026 0.000 1.142 102 T CB -0.359 68.476 68.868 -0.055 0.000 0.866 102 T HN 0.128 nan 8.240 nan 0.000 0.444 103 L N 1.417 122.561 121.223 -0.132 0.000 2.042 103 L HA 0.065 4.406 4.340 0.002 0.000 0.210 103 L C 2.449 179.178 176.870 -0.235 0.000 1.076 103 L CA 2.130 56.819 54.840 -0.253 0.000 0.749 103 L CB -1.119 40.773 42.059 -0.278 0.000 0.893 103 L HN 0.282 nan 8.230 nan 0.000 0.432 104 G N -1.850 106.912 108.800 -0.064 0.000 2.511 104 G HA2 -0.160 3.800 3.960 0.002 0.000 0.217 104 G HA3 -0.160 3.800 3.960 0.002 0.000 0.217 104 G C 1.433 176.445 174.900 0.187 0.000 1.133 104 G CA 0.530 45.676 45.100 0.077 0.000 0.792 104 G HN 0.549 nan 8.290 nan 0.000 0.539 105 Q N -0.298 119.592 119.800 0.151 0.000 2.212 105 Q HA 0.085 4.426 4.340 0.002 0.000 0.199 105 Q C 2.712 178.774 176.000 0.103 0.000 0.950 105 Q CA 0.369 56.328 55.803 0.260 0.000 0.863 105 Q CB 0.040 28.914 28.738 0.226 0.000 0.944 105 Q HN 0.314 nan 8.270 nan 0.000 0.465 106 V N 1.788 121.700 119.914 -0.003 0.000 2.324 106 V HA -0.230 3.891 4.120 0.002 0.000 0.250 106 V C -0.896 175.131 176.094 -0.112 0.000 1.060 106 V CA 2.096 64.367 62.300 -0.049 0.000 1.042 106 V CB -1.317 30.413 31.823 -0.155 0.000 0.650 106 V HN 0.263 nan 8.190 nan 0.000 0.450 107 P HA -0.126 nan 4.420 nan 0.000 0.218 107 P C 1.657 178.888 177.300 -0.116 0.000 1.148 107 P CA 1.146 64.064 63.100 -0.303 0.000 0.822 107 P CB 0.018 31.237 31.700 -0.802 0.000 0.784 108 L N -1.295 119.895 121.223 -0.054 0.000 2.049 108 L HA -0.036 4.305 4.340 0.002 0.000 0.203 108 L C 2.321 179.139 176.870 -0.087 0.000 1.074 108 L CA 1.445 56.243 54.840 -0.070 0.000 0.749 108 L CB -1.375 40.616 42.059 -0.115 0.000 0.907 108 L HN -0.092 nan 8.230 nan 0.000 0.439 109 I N -0.010 120.520 120.570 -0.065 0.000 2.248 109 I HA -0.311 3.860 4.170 0.002 0.000 0.248 109 I C 2.055 178.160 176.117 -0.020 0.000 1.107 109 I CA 1.909 63.180 61.300 -0.048 0.000 1.373 109 I CB -0.231 37.775 38.000 0.011 0.000 1.055 109 I HN 0.337 nan 8.210 nan 0.000 0.418 110 I N -3.611 116.947 120.570 -0.021 0.000 4.057 110 I HA 0.359 4.530 4.170 0.002 0.000 0.334 110 I C 1.612 177.717 176.117 -0.019 0.000 1.308 110 I CA 0.513 61.806 61.300 -0.012 0.000 1.125 110 I CB 0.229 38.221 38.000 -0.015 0.000 1.034 110 I HN -0.009 nan 8.210 nan 0.000 0.401 111 G N 0.813 109.594 108.800 -0.031 0.000 3.342 111 G HA2 0.499 4.460 3.960 0.002 0.000 0.252 111 G HA3 0.499 4.460 3.960 0.002 0.000 0.252 111 G C 0.480 175.370 174.900 -0.016 0.000 1.011 111 G CA 0.353 45.441 45.100 -0.020 0.000 0.869 111 G HN 0.473 nan 8.290 nan 0.000 0.514 112 G N 0.425 109.207 108.800 -0.030 0.000 2.509 112 G HA2 0.477 4.438 3.960 0.002 0.000 0.328 112 G HA3 0.477 4.438 3.960 0.002 0.000 0.328 112 G C -0.253 174.639 174.900 -0.013 0.000 1.194 112 G CA -0.661 44.419 45.100 -0.034 0.000 0.967 112 G HN 0.337 nan 8.290 nan 0.000 0.488 113 N N -1.625 117.078 118.700 0.006 0.000 2.405 113 N HA 0.117 4.858 4.740 0.002 0.000 0.269 113 N C 0.959 176.518 175.510 0.082 0.000 1.249 113 N CA -0.722 52.365 53.050 0.062 0.000 0.974 113 N CB 0.500 39.031 38.487 0.073 0.000 1.204 113 N HN 0.499 nan 8.380 nan 0.000 0.565 114 Y N -0.428 119.911 120.300 0.064 0.000 2.128 114 Y HA -0.269 4.281 4.550 0.001 0.000 0.284 114 Y C 2.051 178.010 175.900 0.098 0.000 1.154 114 Y CA 2.045 60.234 58.100 0.148 0.000 1.149 114 Y CB -0.220 38.328 38.460 0.148 0.000 0.976 114 Y HN 0.557 nan 8.280 nan 0.000 0.505 115 Q N 0.386 120.297 119.800 0.186 0.000 2.030 115 Q HA -0.262 4.079 4.340 0.002 0.000 0.204 115 Q C 2.258 178.207 176.000 -0.086 0.000 0.986 115 Q CA 2.484 58.329 55.803 0.069 0.000 0.843 115 Q CB -0.523 28.268 28.738 0.088 0.000 0.904 115 Q HN 0.608 nan 8.270 nan 0.000 0.420 116 Q N 0.097 119.857 119.800 -0.067 0.000 2.096 116 Q HA -0.224 4.117 4.340 0.002 0.000 0.204 116 Q C 2.118 177.989 176.000 -0.215 0.000 0.982 116 Q CA 1.527 57.286 55.803 -0.072 0.000 0.850 116 Q CB -0.187 28.535 28.738 -0.026 0.000 0.901 116 Q HN 0.513 nan 8.270 nan 0.000 0.422 117 Q N 0.032 119.597 119.800 -0.391 0.000 2.297 117 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 117 Q C 1.947 177.405 176.000 -0.904 0.000 0.962 117 Q CA 0.480 55.814 55.803 -0.782 0.000 0.879 117 Q CB 0.106 28.098 28.738 -1.243 0.000 0.947 117 Q HN 0.081 nan 8.270 nan 0.000 0.462 118 K N 1.570 121.640 120.400 -0.550 0.000 2.031 118 K HA -0.103 4.218 4.320 0.002 0.000 0.205 118 K C 1.872 178.338 176.600 -0.223 0.000 1.049 118 K CA 1.150 57.304 56.287 -0.221 0.000 0.939 118 K CB -0.037 32.379 32.500 -0.141 0.000 0.717 118 K HN 0.047 nan 8.250 nan 0.000 0.438 119 K N -0.504 119.703 120.400 -0.321 0.000 1.965 119 K HA -0.176 4.145 4.320 0.002 0.000 0.214 119 K C 2.218 178.474 176.600 -0.572 0.000 1.046 119 K CA 1.810 57.806 56.287 -0.484 0.000 0.944 119 K CB -0.258 31.807 32.500 -0.726 0.000 0.726 119 K HN 0.026 nan 8.250 nan 0.000 0.441 120 Y N 0.009 120.069 120.300 -0.399 0.000 2.314 120 Y HA -0.046 4.506 4.550 0.003 0.000 0.294 120 Y C 1.999 177.688 175.900 -0.352 0.000 1.119 120 Y CA 0.305 58.037 58.100 -0.615 0.000 1.179 120 Y CB -0.125 37.579 38.460 -1.260 0.000 1.025 120 Y HN 0.086 nan 8.280 nan 0.000 0.541 121 L N -0.403 120.709 121.223 -0.186 0.000 2.179 121 L HA 0.059 4.399 4.340 0.002 0.000 0.208 121 L C 2.404 179.283 176.870 0.015 0.000 1.096 121 L CA 1.535 56.332 54.840 -0.070 0.000 0.779 121 L CB -1.333 40.553 42.059 -0.288 0.000 0.922 121 L HN 0.251 nan 8.230 nan 0.000 0.443 122 G N 0.103 108.880 108.800 -0.038 0.000 2.421 122 G HA2 -0.284 3.677 3.960 0.002 0.000 0.216 122 G HA3 -0.284 3.677 3.960 0.002 0.000 0.216 122 G C 1.614 176.571 174.900 0.095 0.000 1.171 122 G CA 0.745 45.879 45.100 0.058 0.000 0.775 122 G HN 0.517 nan 8.290 nan 0.000 0.543 123 R N -0.277 120.266 120.500 0.072 0.000 2.241 123 R HA 0.060 4.401 4.340 0.002 0.000 0.224 123 R C 2.038 178.444 176.300 0.176 0.000 1.101 123 R CA 1.208 57.373 56.100 0.108 0.000 0.995 123 R CB -0.360 29.989 30.300 0.081 0.000 0.870 123 R HN 0.239 nan 8.270 nan 0.000 0.463 124 M N 1.503 121.244 119.600 0.235 0.000 2.394 124 M HA -0.024 4.457 4.480 0.002 0.000 0.264 124 M C 1.814 178.359 176.300 0.409 0.000 1.073 124 M CA 1.748 57.221 55.300 0.288 0.000 1.111 124 M CB -0.732 32.054 32.600 0.310 0.000 1.401 124 M HN 0.361 nan 8.290 nan 0.000 0.448 125 T N -2.585 112.169 114.554 0.333 0.000 3.054 125 T HA 0.064 4.415 4.350 0.002 0.000 0.259 125 T C 1.570 176.562 174.700 0.486 0.000 1.092 125 T CA 0.604 62.907 62.100 0.338 0.000 1.121 125 T CB 0.009 68.977 68.868 0.167 0.000 0.912 125 T HN 0.434 nan 8.240 nan 0.000 0.489 126 E N 0.725 121.160 120.200 0.391 0.000 2.075 126 E HA 0.158 4.509 4.350 0.002 0.000 0.190 126 E C 0.709 177.483 176.600 0.289 0.000 0.969 126 E CA 0.515 57.120 56.400 0.341 0.000 0.815 126 E CB 0.315 30.113 29.700 0.164 0.000 0.776 126 E HN 0.437 nan 8.360 nan 0.000 0.457 127 E N 0.293 120.517 120.200 0.040 0.000 2.266 127 E HA 0.190 4.541 4.350 0.002 0.000 0.268 127 E C -2.461 173.727 176.600 -0.688 0.000 0.879 127 E CA -2.241 53.922 56.400 -0.396 0.000 0.762 127 E CB 1.985 31.567 29.700 -0.198 0.000 1.199 127 E HN -0.168 nan 8.360 nan 0.000 0.422 128 P HA -0.035 nan 4.420 nan 0.000 0.301 128 P C 0.041 177.118 177.300 -0.371 0.000 1.560 128 P CA 0.230 62.714 63.100 -1.027 0.000 0.784 128 P CB -0.188 30.997 31.700 -0.858 0.000 1.715 129 L N -0.492 120.598 121.223 -0.221 0.000 2.444 129 L HA 0.195 4.536 4.340 0.002 0.000 0.251 129 L C 1.019 177.850 176.870 -0.064 0.000 1.247 129 L CA 0.905 55.688 54.840 -0.094 0.000 0.825 129 L CB -0.535 41.517 42.059 -0.011 0.000 1.129 129 L HN 0.136 nan 8.230 nan 0.000 0.527 130 M N 0.256 119.801 119.600 -0.092 0.000 2.593 130 M HA 0.436 4.917 4.480 0.002 0.000 0.290 130 M C -0.424 175.691 176.300 -0.308 0.000 1.244 130 M CA -0.502 54.731 55.300 -0.113 0.000 0.857 130 M CB 1.748 34.339 32.600 -0.016 0.000 1.738 130 M HN 0.825 nan 8.290 nan 0.000 0.461 131 C N -0.607 118.449 119.300 -0.406 0.000 3.161 131 C HA 1.100 5.561 4.460 0.002 0.000 0.330 131 C C -0.428 174.366 174.990 -0.326 0.000 1.396 131 C CA -0.683 57.881 59.018 -0.757 0.000 1.536 131 C CB 1.482 28.225 27.740 -1.662 0.000 1.978 131 C HN 1.130 nan 8.230 nan 0.000 0.454 132 A N -0.552 122.160 122.820 -0.180 0.000 2.594 132 A HA 0.765 5.086 4.320 0.002 0.000 0.291 132 A C -2.066 175.676 177.584 0.263 0.000 1.105 132 A CA -0.358 51.752 52.037 0.121 0.000 0.694 132 A CB 1.125 20.290 19.000 0.275 0.000 1.291 132 A HN 1.455 nan 8.150 nan 0.000 0.410 133 Y N 0.591 120.960 120.300 0.115 0.000 2.356 133 Y HA 0.503 5.054 4.550 0.001 0.000 0.334 133 Y C -0.664 175.335 175.900 0.165 0.000 0.958 133 Y CA -1.013 57.202 58.100 0.192 0.000 1.196 133 Y CB 1.256 39.775 38.460 0.099 0.000 1.137 133 Y HN 0.661 nan 8.280 nan 0.000 0.485 134 C N 7.022 126.271 119.300 -0.085 0.000 2.242 134 C HA 0.442 4.903 4.460 0.002 0.000 0.317 134 C C 0.974 175.812 174.990 -0.254 0.000 1.087 134 C CA -0.526 58.402 59.018 -0.149 0.000 1.535 134 C CB -0.972 26.686 27.740 -0.136 0.000 1.893 134 C HN 0.910 nan 8.230 nan 0.000 0.426 135 V N 1.561 121.351 119.914 -0.207 0.000 2.948 135 V HA 0.063 4.184 4.120 0.002 0.000 0.234 135 V C 1.269 177.359 176.094 -0.007 0.000 1.205 135 V CA 0.861 63.074 62.300 -0.145 0.000 1.234 135 V CB -0.375 31.369 31.823 -0.132 0.000 1.020 135 V HN 0.696 nan 8.190 nan 0.000 0.491 136 T N 2.627 117.223 114.554 0.070 0.000 2.902 136 T HA 0.187 4.538 4.350 0.002 0.000 0.301 136 T C -0.077 174.680 174.700 0.095 0.000 1.012 136 T CA 0.546 62.716 62.100 0.117 0.000 1.151 136 T CB 0.355 69.340 68.868 0.195 0.000 0.946 136 T HN 0.414 nan 8.240 nan 0.000 0.542 137 E N 3.715 123.969 120.200 0.091 0.000 2.303 137 E HA 0.261 4.612 4.350 0.002 0.000 0.254 137 E C -1.451 175.190 176.600 0.069 0.000 0.979 137 E CA -2.278 54.158 56.400 0.060 0.000 0.843 137 E CB 0.981 30.715 29.700 0.056 0.000 1.245 137 E HN 0.285 nan 8.360 nan 0.000 0.413 138 P HA -0.086 nan 4.420 nan 0.000 0.221 138 P C 0.795 178.137 177.300 0.070 0.000 1.150 138 P CA 1.070 64.184 63.100 0.023 0.000 0.800 138 P CB 0.219 31.897 31.700 -0.038 0.000 0.787 139 G N -1.060 107.778 108.800 0.062 0.000 3.126 139 G HA2 0.438 4.399 3.960 0.002 0.000 0.224 139 G HA3 0.438 4.399 3.960 0.002 0.000 0.224 139 G C 0.256 175.202 174.900 0.077 0.000 1.142 139 G CA 0.420 45.559 45.100 0.066 0.000 0.759 139 G HN 0.494 nan 8.290 nan 0.000 0.550 140 A N -0.675 122.198 122.820 0.089 0.000 2.509 140 A HA 0.673 4.994 4.320 0.002 0.000 0.282 140 A C 0.461 178.104 177.584 0.098 0.000 1.054 140 A CA 0.331 52.422 52.037 0.089 0.000 0.820 140 A CB 0.932 19.985 19.000 0.090 0.000 1.333 140 A HN 0.429 nan 8.150 nan 0.000 0.409 141 G N 0.168 109.024 108.800 0.094 0.000 2.732 141 G HA2 0.238 4.199 3.960 0.002 0.000 0.206 141 G HA3 0.238 4.199 3.960 0.002 0.000 0.206 141 G C 1.353 176.287 174.900 0.057 0.000 1.253 141 G CA 1.127 46.283 45.100 0.093 0.000 0.796 141 G HN 0.664 nan 8.290 nan 0.000 0.616 142 S N 0.591 116.313 115.700 0.037 0.000 2.419 142 S HA -0.053 4.418 4.470 0.002 0.000 0.235 142 S C 0.822 175.442 174.600 0.035 0.000 1.019 142 S CA 1.064 59.272 58.200 0.013 0.000 0.982 142 S CB -0.066 63.140 63.200 0.010 0.000 0.789 142 S HN 0.389 nan 8.310 nan 0.000 0.490 143 D N 1.586 122.022 120.400 0.059 0.000 2.540 143 D HA 0.217 4.858 4.640 0.002 0.000 0.251 143 D C 1.254 177.613 176.300 0.099 0.000 1.159 143 D CA -0.313 53.737 54.000 0.084 0.000 0.974 143 D CB 0.500 41.348 40.800 0.081 0.000 0.996 143 D HN 0.094 nan 8.370 nan 0.000 0.512 144 V N 1.439 121.413 119.914 0.100 0.000 2.453 144 V HA -0.193 3.928 4.120 0.002 0.000 0.252 144 V C 2.041 178.162 176.094 0.045 0.000 1.068 144 V CA 1.776 64.111 62.300 0.058 0.000 1.070 144 V CB -1.168 30.645 31.823 -0.017 0.000 0.664 144 V HN 0.410 nan 8.190 nan 0.000 0.461 145 A N 0.693 123.619 122.820 0.177 0.000 2.239 145 A HA 0.331 4.652 4.320 0.002 0.000 0.209 145 A C 2.118 179.859 177.584 0.262 0.000 1.171 145 A CA 1.076 53.218 52.037 0.174 0.000 0.768 145 A CB -0.903 18.178 19.000 0.135 0.000 0.790 145 A HN 0.688 nan 8.150 nan 0.000 0.478 146 G N 0.291 109.198 108.800 0.179 0.000 2.656 146 G HA2 0.246 4.207 3.960 0.002 0.000 0.211 146 G HA3 0.246 4.207 3.960 0.002 0.000 0.211 146 G C 0.830 175.836 174.900 0.177 0.000 1.137 146 G CA 0.267 45.466 45.100 0.165 0.000 0.802 146 G HN 0.752 nan 8.290 nan 0.000 0.527 147 I N -0.611 120.064 120.570 0.176 0.000 3.017 147 I HA 0.017 4.188 4.170 0.002 0.000 0.310 147 I C 0.899 177.140 176.117 0.206 0.000 1.220 147 I CA 0.341 61.742 61.300 0.169 0.000 1.450 147 I CB 0.704 38.792 38.000 0.147 0.000 1.317 147 I HN -0.026 nan 8.210 nan 0.000 0.570 148 K N 3.379 123.858 120.400 0.132 0.000 2.402 148 K HA 0.107 4.428 4.320 0.002 0.000 0.204 148 K C 0.607 177.250 176.600 0.072 0.000 1.056 148 K CA 0.047 56.395 56.287 0.102 0.000 1.069 148 K CB -0.341 32.201 32.500 0.071 0.000 0.888 148 K HN 0.788 nan 8.250 nan 0.000 0.546 149 T N 1.706 116.301 114.554 0.068 0.000 2.817 149 T HA 0.171 4.522 4.350 0.002 0.000 0.295 149 T C -0.104 174.605 174.700 0.016 0.000 0.958 149 T CA -0.181 61.935 62.100 0.027 0.000 1.157 149 T CB 0.499 69.361 68.868 -0.010 0.000 0.898 149 T HN 0.065 nan 8.240 nan 0.000 0.536 150 K N 3.194 123.593 120.400 -0.002 0.000 2.090 150 K HA 0.745 5.066 4.320 0.002 0.000 0.249 150 K C -0.763 175.816 176.600 -0.036 0.000 0.995 150 K CA -0.568 55.716 56.287 -0.006 0.000 0.914 150 K CB 1.263 33.762 32.500 -0.001 0.000 1.057 150 K HN 0.797 nan 8.250 nan 0.000 0.462 151 A N 2.420 125.247 122.820 0.011 0.000 2.398 151 A HA 0.528 4.849 4.320 0.002 0.000 0.301 151 A C -1.440 176.229 177.584 0.142 0.000 1.041 151 A CA -0.655 51.398 52.037 0.027 0.000 0.711 151 A CB 0.885 19.947 19.000 0.103 0.000 1.240 151 A HN 0.731 nan 8.150 nan 0.000 0.420 152 E N 0.891 121.163 120.200 0.121 0.000 2.234 152 E HA 0.376 4.727 4.350 0.002 0.000 0.266 152 E C -0.970 175.605 176.600 -0.042 0.000 0.877 152 E CA -0.858 55.580 56.400 0.064 0.000 0.758 152 E CB 2.114 31.816 29.700 0.004 0.000 1.170 152 E HN 0.497 nan 8.360 nan 0.000 0.415 153 K N 2.823 123.117 120.400 -0.178 0.000 2.310 153 K HA 0.095 4.416 4.320 0.002 0.000 0.290 153 K C -0.707 175.740 176.600 -0.254 0.000 1.077 153 K CA -0.044 55.963 56.287 -0.467 0.000 0.922 153 K CB 0.369 32.618 32.500 -0.419 0.000 1.057 153 K HN 0.230 nan 8.250 nan 0.000 0.479 154 K N 4.413 124.674 120.400 -0.232 0.000 2.562 154 K HA 0.289 4.610 4.320 0.002 0.000 0.206 154 K C 0.091 176.623 176.600 -0.115 0.000 1.033 154 K CA 0.154 56.365 56.287 -0.127 0.000 1.029 154 K CB 0.126 32.578 32.500 -0.081 0.000 1.393 154 K HN 0.864 nan 8.250 nan 0.000 0.539 155 G N 2.951 111.685 108.800 -0.110 0.000 2.536 155 G HA2 -0.275 3.686 3.960 0.002 0.000 0.277 155 G HA3 -0.275 3.686 3.960 0.002 0.000 0.277 155 G C -0.144 174.703 174.900 -0.089 0.000 1.155 155 G CA 0.189 45.242 45.100 -0.078 0.000 0.960 155 G HN 0.635 nan 8.290 nan 0.000 0.544 156 D N 2.708 123.078 120.400 -0.050 0.000 2.561 156 D HA 0.415 5.056 4.640 0.002 0.000 0.232 156 D C 0.676 176.977 176.300 0.001 0.000 1.198 156 D CA 0.602 54.592 54.000 -0.018 0.000 0.826 156 D CB 0.652 41.459 40.800 0.011 0.000 0.992 156 D HN 0.532 nan 8.370 nan 0.000 0.490 157 E N -0.617 119.543 120.200 -0.067 0.000 2.449 157 E HA 0.362 4.713 4.350 0.002 0.000 0.278 157 E C -1.415 175.098 176.600 -0.144 0.000 0.992 157 E CA -0.731 55.666 56.400 -0.006 0.000 0.807 157 E CB 1.982 31.687 29.700 0.008 0.000 1.350 157 E HN -0.117 nan 8.360 nan 0.000 0.462 158 Y N 0.870 121.182 120.300 0.019 0.000 2.361 158 Y HA 0.361 4.912 4.550 0.001 0.000 0.337 158 Y C -0.413 175.422 175.900 -0.109 0.000 0.965 158 Y CA -0.872 57.215 58.100 -0.021 0.000 1.091 158 Y CB 1.232 39.704 38.460 0.020 0.000 1.182 158 Y HN 0.295 nan 8.280 nan 0.000 0.450 159 I N 5.698 126.281 120.570 0.022 0.000 2.304 159 I HA 0.293 4.464 4.170 0.002 0.000 0.291 159 I C -0.082 175.995 176.117 -0.066 0.000 1.018 159 I CA -0.599 60.686 61.300 -0.025 0.000 1.260 159 I CB 0.416 38.404 38.000 -0.020 0.000 1.390 159 I HN 0.533 nan 8.210 nan 0.000 0.475 160 I N 7.024 127.521 120.570 -0.122 0.000 2.412 160 I HA 0.359 4.530 4.170 0.002 0.000 0.296 160 I C -0.031 176.054 176.117 -0.053 0.000 0.987 160 I CA -0.454 60.739 61.300 -0.177 0.000 1.180 160 I CB 1.295 39.063 38.000 -0.386 0.000 1.340 160 I HN 0.479 nan 8.210 nan 0.000 0.455 161 N N 4.179 122.858 118.700 -0.036 0.000 2.336 161 N HA 0.746 5.487 4.740 0.002 0.000 0.290 161 N C -0.559 174.974 175.510 0.037 0.000 1.058 161 N CA -0.332 52.736 53.050 0.031 0.000 0.865 161 N CB 2.640 41.137 38.487 0.016 0.000 1.581 161 N HN 0.927 nan 8.380 nan 0.000 0.480 162 G N 0.669 109.527 108.800 0.096 0.000 2.356 162 G HA2 0.232 4.193 3.960 0.002 0.000 0.300 162 G HA3 0.232 4.193 3.960 0.002 0.000 0.300 162 G C -2.217 172.772 174.900 0.148 0.000 1.331 162 G CA -0.788 44.364 45.100 0.086 0.000 0.905 162 G HN 0.576 nan 8.290 nan 0.000 0.587 163 Q N -0.449 119.409 119.800 0.096 0.000 2.397 163 Q HA 0.809 5.150 4.340 0.002 0.000 0.275 163 Q C -1.325 174.710 176.000 0.058 0.000 1.090 163 Q CA -1.223 54.624 55.803 0.074 0.000 0.809 163 Q CB 2.807 31.538 28.738 -0.012 0.000 1.362 163 Q HN 0.292 nan 8.270 nan 0.000 0.431 164 K N 1.762 122.189 120.400 0.043 0.000 2.259 164 K HA 0.622 4.943 4.320 0.002 0.000 0.249 164 K C -1.065 175.488 176.600 -0.079 0.000 0.942 164 K CA -0.857 55.437 56.287 0.012 0.000 0.816 164 K CB 1.951 34.484 32.500 0.055 0.000 1.155 164 K HN 0.800 nan 8.250 nan 0.000 0.428 165 M N 0.503 120.055 119.600 -0.081 0.000 2.572 165 M HA 0.343 4.824 4.480 0.002 0.000 0.299 165 M C -1.450 174.801 176.300 -0.082 0.000 1.205 165 M CA -0.018 55.129 55.300 -0.256 0.000 0.876 165 M CB 1.160 33.501 32.600 -0.431 0.000 1.728 165 M HN 0.621 nan 8.290 nan 0.000 0.458 166 W N 4.165 125.467 121.300 0.003 0.000 5.324 166 W HA -0.151 4.510 4.660 0.001 0.000 0.404 166 W C -0.956 175.579 176.519 0.028 0.000 1.566 166 W CA -0.410 56.948 57.345 0.021 0.000 0.927 166 W CB -1.641 27.842 29.460 0.038 0.000 2.757 166 W HN 0.350 nan 8.180 nan 0.000 1.382 167 I N 1.066 121.723 120.570 0.146 0.000 2.304 167 I HA 0.179 4.350 4.170 0.002 0.000 0.291 167 I C 1.223 177.403 176.117 0.105 0.000 1.018 167 I CA -0.440 60.919 61.300 0.100 0.000 1.260 167 I CB 0.390 38.377 38.000 -0.021 0.000 1.390 167 I HN -0.125 nan 8.210 nan 0.000 0.475 168 T N 5.873 120.502 114.554 0.126 0.000 2.926 168 T HA 0.085 4.436 4.350 0.002 0.000 0.307 168 T C 1.026 175.784 174.700 0.097 0.000 1.059 168 T CA 0.040 62.207 62.100 0.111 0.000 1.122 168 T CB 0.003 68.920 68.868 0.082 0.000 0.972 168 T HN 0.673 nan 8.240 nan 0.000 0.545 169 N N 0.195 118.957 118.700 0.103 0.000 2.708 169 N HA -0.233 4.508 4.740 0.002 0.000 0.251 169 N C 1.477 177.028 175.510 0.069 0.000 1.123 169 N CA 0.201 53.301 53.050 0.083 0.000 0.739 169 N CB -0.824 37.714 38.487 0.084 0.000 1.113 169 N HN 0.866 nan 8.380 nan 0.000 0.561 170 G N 0.187 109.021 108.800 0.056 0.000 2.442 170 G HA2 -0.127 3.834 3.960 0.002 0.000 0.219 170 G HA3 -0.127 3.834 3.960 0.002 0.000 0.219 170 G C 1.127 176.067 174.900 0.066 0.000 1.141 170 G CA 1.230 46.354 45.100 0.039 0.000 0.763 170 G HN 0.451 nan 8.290 nan 0.000 0.554 171 G N -0.958 107.834 108.800 -0.012 0.000 3.690 171 G HA2 0.411 4.372 3.960 0.002 0.000 0.283 171 G HA3 0.411 4.372 3.960 0.002 0.000 0.283 171 G C 0.916 175.753 174.900 -0.106 0.000 1.057 171 G CA -0.187 44.892 45.100 -0.036 0.000 0.821 171 G HN 0.248 nan 8.290 nan 0.000 0.526 172 K N 0.043 120.370 120.400 -0.122 0.000 2.517 172 K HA 0.321 4.641 4.320 0.002 0.000 0.210 172 K C 0.732 177.257 176.600 -0.125 0.000 1.166 172 K CA -0.183 55.980 56.287 -0.207 0.000 1.030 172 K CB 1.684 33.906 32.500 -0.465 0.000 0.974 172 K HN 0.219 nan 8.250 nan 0.000 0.585 173 A N 1.796 124.563 122.820 -0.088 0.000 2.340 173 A HA 0.190 4.511 4.320 0.002 0.000 0.268 173 A C 1.072 178.467 177.584 -0.315 0.000 1.100 173 A CA -0.267 51.645 52.037 -0.208 0.000 0.803 173 A CB 0.435 19.331 19.000 -0.173 0.000 1.043 173 A HN 0.136 nan 8.150 nan 0.000 0.488 174 N N 1.085 119.595 118.700 -0.317 0.000 2.251 174 N HA 0.005 4.746 4.740 0.002 0.000 0.181 174 N C 0.007 175.443 175.510 -0.122 0.000 1.019 174 N CA 1.181 54.140 53.050 -0.152 0.000 0.862 174 N CB 0.068 38.560 38.487 0.009 0.000 0.992 174 N HN 0.807 nan 8.380 nan 0.000 0.429 175 W N -0.600 120.540 121.300 -0.267 0.000 3.062 175 W HA 0.453 5.114 4.660 0.002 0.000 0.336 175 W C -1.791 174.525 176.519 -0.338 0.000 1.224 175 W CA -0.819 56.332 57.345 -0.323 0.000 1.159 175 W CB -0.063 29.297 29.460 -0.168 0.000 1.454 175 W HN -0.263 nan 8.180 nan 0.000 0.569 176 Y N 1.195 121.663 120.300 0.281 0.000 2.536 176 Y HA 0.530 5.081 4.550 0.002 0.000 0.347 176 Y C -0.672 175.409 175.900 0.302 0.000 1.000 176 Y CA -1.916 56.292 58.100 0.181 0.000 1.051 176 Y CB 1.946 40.489 38.460 0.138 0.000 1.259 176 Y HN 0.305 nan 8.280 nan 0.000 0.468 177 F N 3.942 124.097 119.950 0.341 0.000 2.408 177 F HA 0.710 5.238 4.527 0.001 0.000 0.344 177 F C -1.531 174.298 175.800 0.049 0.000 1.112 177 F CA -0.989 57.141 58.000 0.217 0.000 1.096 177 F CB 0.680 39.826 39.000 0.242 0.000 1.129 177 F HN 0.421 nan 8.300 nan 0.000 0.486 178 L N 7.154 127.831 121.223 -0.909 0.000 2.381 178 L HA 0.656 4.997 4.340 0.002 0.000 0.268 178 L C -2.132 174.245 176.870 -0.822 0.000 0.997 178 L CA -0.863 53.540 54.840 -0.729 0.000 0.818 178 L CB 1.782 43.530 42.059 -0.517 0.000 1.310 178 L HN 0.733 nan 8.230 nan 0.000 0.416 179 L N 4.851 125.761 121.223 -0.521 0.000 2.305 179 L HA 0.928 5.269 4.340 0.002 0.000 0.284 179 L C -0.822 176.023 176.870 -0.041 0.000 1.013 179 L CA -0.092 54.605 54.840 -0.238 0.000 0.819 179 L CB 1.225 43.199 42.059 -0.142 0.000 1.227 179 L HN 0.776 nan 8.230 nan 0.000 0.417 180 A N 5.046 127.943 122.820 0.128 0.000 2.486 180 A HA 0.606 4.927 4.320 0.002 0.000 0.300 180 A C -0.756 176.994 177.584 0.278 0.000 1.048 180 A CA -0.818 51.319 52.037 0.166 0.000 0.696 180 A CB 1.159 20.166 19.000 0.012 0.000 1.278 180 A HN 0.695 nan 8.150 nan 0.000 0.405 181 R N 1.567 122.193 120.500 0.210 0.000 2.421 181 R HA 0.176 4.516 4.340 0.002 0.000 0.305 181 R C 0.802 177.046 176.300 -0.094 0.000 1.039 181 R CA 0.857 56.849 56.100 -0.180 0.000 1.003 181 R CB 0.413 30.547 30.300 -0.275 0.000 0.959 181 R HN 0.867 nan 8.270 nan 0.000 0.427 182 S N 1.441 117.073 115.700 -0.113 0.000 2.511 182 S HA -0.005 4.466 4.470 0.002 0.000 0.214 182 S C 0.085 174.668 174.600 -0.029 0.000 0.997 182 S CA -0.283 57.926 58.200 0.014 0.000 0.908 182 S CB 0.399 63.654 63.200 0.090 0.000 0.803 182 S HN 0.646 nan 8.310 nan 0.000 0.504 183 D N 2.338 122.660 120.400 -0.131 0.000 2.425 183 D HA 0.400 5.041 4.640 0.002 0.000 0.240 183 D C -1.670 174.562 176.300 -0.114 0.000 1.080 183 D CA -2.404 51.535 54.000 -0.101 0.000 0.836 183 D CB 2.155 42.891 40.800 -0.106 0.000 1.125 183 D HN -0.062 nan 8.370 nan 0.000 0.525 184 P HA -0.101 nan 4.420 nan 0.000 0.217 184 P C 0.236 177.506 177.300 -0.050 0.000 1.150 184 P CA 0.266 63.334 63.100 -0.052 0.000 0.832 184 P CB 0.115 31.798 31.700 -0.029 0.000 0.787 185 D N 1.867 122.239 120.400 -0.046 0.000 2.662 185 D HA -0.081 4.560 4.640 0.002 0.000 0.237 185 D C -0.953 175.322 176.300 -0.042 0.000 1.154 185 D CA -0.918 53.060 54.000 -0.037 0.000 0.861 185 D CB 0.630 41.409 40.800 -0.034 0.000 1.146 185 D HN 0.176 nan 8.370 nan 0.000 0.518 186 P HA -0.108 nan 4.420 nan 0.000 0.223 186 P C 0.525 177.817 177.300 -0.014 0.000 1.151 186 P CA 0.733 63.822 63.100 -0.017 0.000 0.787 186 P CB 0.370 32.067 31.700 -0.005 0.000 0.788 187 K N -0.018 120.372 120.400 -0.016 0.000 2.487 187 K HA 0.240 4.561 4.320 0.002 0.000 0.192 187 K C 1.018 177.606 176.600 -0.019 0.000 1.027 187 K CA -0.046 56.233 56.287 -0.012 0.000 1.054 187 K CB -0.426 32.069 32.500 -0.009 0.000 0.824 187 K HN 0.088 nan 8.250 nan 0.000 0.510 188 A N 2.289 125.089 122.820 -0.033 0.000 2.401 188 A HA 0.335 4.656 4.320 0.002 0.000 0.259 188 A C -2.226 175.334 177.584 -0.040 0.000 1.103 188 A CA -1.312 50.700 52.037 -0.042 0.000 0.789 188 A CB -0.167 18.792 19.000 -0.068 0.000 1.035 188 A HN 0.007 nan 8.150 nan 0.000 0.491 189 P HA 0.192 nan 4.420 nan 0.000 0.267 189 P C 0.839 178.115 177.300 -0.041 0.000 1.200 189 P CA 0.504 63.581 63.100 -0.037 0.000 0.772 189 P CB 0.757 32.441 31.700 -0.028 0.000 0.855 190 A N 2.220 124.981 122.820 -0.098 0.000 1.972 190 A HA -0.164 4.157 4.320 0.002 0.000 0.219 190 A C 2.084 179.594 177.584 -0.123 0.000 1.169 190 A CA 1.996 53.951 52.037 -0.137 0.000 0.635 190 A CB -1.547 17.038 19.000 -0.691 0.000 0.810 190 A HN 0.612 nan 8.150 nan 0.000 0.446 191 S N -0.441 115.181 115.700 -0.130 0.000 2.474 191 S HA -0.114 4.357 4.470 0.002 0.000 0.235 191 S C 1.622 176.290 174.600 0.113 0.000 0.997 191 S CA 1.452 59.678 58.200 0.044 0.000 0.949 191 S CB -0.129 63.093 63.200 0.037 0.000 0.766 191 S HN 0.707 nan 8.310 nan 0.000 0.517 192 K N 0.198 120.640 120.400 0.069 0.000 2.412 192 K HA 0.434 4.755 4.320 0.002 0.000 0.202 192 K C 1.568 178.173 176.600 0.009 0.000 1.102 192 K CA 0.517 56.833 56.287 0.047 0.000 1.027 192 K CB 0.049 32.557 32.500 0.013 0.000 0.931 192 K HN 0.314 nan 8.250 nan 0.000 0.557 193 A N 0.611 123.410 122.820 -0.035 0.000 2.251 193 A HA 0.284 4.605 4.320 0.002 0.000 0.209 193 A C -0.128 177.105 177.584 -0.584 0.000 1.187 193 A CA -0.056 51.789 52.037 -0.319 0.000 0.823 193 A CB -0.113 18.590 19.000 -0.494 0.000 0.846 193 A HN 0.196 nan 8.150 nan 0.000 0.486 194 F N -1.521 118.479 119.950 0.084 0.000 2.598 194 F HA 0.619 5.146 4.527 0.001 0.000 0.327 194 F C 0.192 176.005 175.800 0.022 0.000 1.057 194 F CA -0.569 57.487 58.000 0.092 0.000 0.957 194 F CB 2.174 41.282 39.000 0.180 0.000 1.278 194 F HN -0.246 nan 8.300 nan 0.000 0.484 195 T N 0.326 114.966 114.554 0.142 0.000 2.952 195 T HA 0.584 4.935 4.350 0.002 0.000 0.305 195 T C -0.396 174.131 174.700 -0.288 0.000 1.064 195 T CA -0.935 61.063 62.100 -0.171 0.000 1.008 195 T CB 1.733 70.341 68.868 -0.433 0.000 1.078 195 T HN 0.895 nan 8.240 nan 0.000 0.459 196 G N 1.679 110.262 108.800 -0.362 0.000 2.332 196 G HA2 0.670 4.631 3.960 0.002 0.000 0.310 196 G HA3 0.670 4.631 3.960 0.002 0.000 0.310 196 G C -1.147 173.393 174.900 -0.599 0.000 1.123 196 G CA -0.365 44.515 45.100 -0.366 0.000 0.873 196 G HN 0.471 nan 8.290 nan 0.000 0.460 197 F N 0.556 120.225 119.950 -0.467 0.000 2.613 197 F HA 0.644 5.171 4.527 0.001 0.000 0.342 197 F C -0.044 175.585 175.800 -0.285 0.000 1.066 197 F CA -1.173 56.631 58.000 -0.327 0.000 1.002 197 F CB 2.214 41.020 39.000 -0.323 0.000 1.319 197 F HN 0.343 nan 8.300 nan 0.000 0.495 198 I N 1.790 122.374 120.570 0.023 0.000 2.439 198 I HA 0.602 4.773 4.170 0.002 0.000 0.283 198 I C -1.602 174.469 176.117 -0.076 0.000 1.023 198 I CA -0.761 60.480 61.300 -0.099 0.000 1.100 198 I CB 1.010 38.774 38.000 -0.394 0.000 1.238 198 I HN 0.216 nan 8.210 nan 0.000 0.445 199 V N 7.059 126.997 119.914 0.040 0.000 2.417 199 V HA 0.451 4.572 4.120 0.002 0.000 0.291 199 V C 0.097 176.268 176.094 0.128 0.000 1.024 199 V CA -0.731 61.631 62.300 0.103 0.000 0.861 199 V CB 1.434 33.368 31.823 0.184 0.000 0.985 199 V HN 0.642 nan 8.190 nan 0.000 0.436 200 E N 2.628 122.897 120.200 0.115 0.000 2.289 200 E HA 0.371 4.722 4.350 0.002 0.000 0.278 200 E C 1.064 177.693 176.600 0.048 0.000 1.032 200 E CA 0.141 56.611 56.400 0.117 0.000 0.854 200 E CB 1.698 31.502 29.700 0.173 0.000 1.046 200 E HN 0.809 nan 8.360 nan 0.000 0.409 201 A N 4.057 126.817 122.820 -0.100 0.000 1.917 201 A HA -0.256 4.065 4.320 0.002 0.000 0.219 201 A C 1.672 179.258 177.584 0.004 0.000 1.182 201 A CA 2.180 54.148 52.037 -0.115 0.000 0.633 201 A CB -0.449 18.387 19.000 -0.275 0.000 0.819 201 A HN 0.776 nan 8.150 nan 0.000 0.448 202 D N 0.309 120.714 120.400 0.009 0.000 2.348 202 D HA -0.052 4.589 4.640 0.002 0.000 0.216 202 D C 0.978 177.298 176.300 0.033 0.000 0.970 202 D CA 1.004 55.015 54.000 0.018 0.000 0.889 202 D CB -1.519 39.291 40.800 0.017 0.000 0.912 202 D HN 0.443 nan 8.370 nan 0.000 0.524 203 T N -0.618 113.969 114.554 0.054 0.000 2.934 203 T HA 0.183 4.534 4.350 0.002 0.000 0.306 203 T C -2.086 172.643 174.700 0.048 0.000 1.042 203 T CA -1.330 60.805 62.100 0.059 0.000 1.145 203 T CB 0.761 69.678 68.868 0.083 0.000 0.982 203 T HN 0.020 nan 8.240 nan 0.000 0.544 204 P HA 0.297 nan 4.420 nan 0.000 0.267 204 P C 0.942 178.256 177.300 0.024 0.000 1.205 204 P CA 0.455 63.567 63.100 0.020 0.000 0.765 204 P CB 0.622 32.332 31.700 0.016 0.000 0.828 205 G N 2.139 110.941 108.800 0.003 0.000 2.255 205 G HA2 -0.175 3.786 3.960 0.002 0.000 0.196 205 G HA3 -0.175 3.786 3.960 0.002 0.000 0.196 205 G C -0.059 174.810 174.900 -0.051 0.000 0.998 205 G CA 0.002 45.101 45.100 -0.002 0.000 0.656 205 G HN 0.721 nan 8.290 nan 0.000 0.490 206 V N 0.335 120.208 119.914 -0.068 0.000 2.339 206 V HA 0.725 4.846 4.120 0.002 0.000 0.261 206 V C -0.198 175.773 176.094 -0.205 0.000 1.058 206 V CA -0.871 61.296 62.300 -0.222 0.000 0.897 206 V CB 1.251 33.011 31.823 -0.106 0.000 1.052 206 V HN 0.226 nan 8.190 nan 0.000 0.480 207 Q N 5.911 125.553 119.800 -0.264 0.000 2.406 207 Q HA 0.520 4.861 4.340 0.002 0.000 0.242 207 Q C -0.252 175.619 176.000 -0.215 0.000 1.036 207 Q CA -0.174 55.516 55.803 -0.189 0.000 0.904 207 Q CB 1.752 30.397 28.738 -0.155 0.000 1.244 207 Q HN 0.849 nan 8.270 nan 0.000 0.478 208 I N 1.600 122.075 120.570 -0.158 0.000 2.441 208 I HA 0.180 4.351 4.170 0.002 0.000 0.287 208 I C 1.169 177.210 176.117 -0.127 0.000 1.049 208 I CA -0.171 61.042 61.300 -0.146 0.000 1.381 208 I CB 0.947 38.895 38.000 -0.087 0.000 1.409 208 I HN 0.524 nan 8.210 nan 0.000 0.523 209 G N 5.603 114.319 108.800 -0.140 0.000 2.553 209 G HA2 0.361 4.322 3.960 0.002 0.000 0.278 209 G HA3 0.361 4.322 3.960 0.002 0.000 0.278 209 G C -0.083 174.758 174.900 -0.099 0.000 1.349 209 G CA -0.763 44.263 45.100 -0.125 0.000 1.037 209 G HN 0.760 nan 8.290 nan 0.000 0.508 210 R N -0.755 119.690 120.500 -0.091 0.000 2.637 210 R HA 0.407 4.748 4.340 0.002 0.000 0.269 210 R C 0.197 176.461 176.300 -0.060 0.000 1.089 210 R CA -0.730 55.331 56.100 -0.066 0.000 1.177 210 R CB 0.692 30.958 30.300 -0.057 0.000 1.091 210 R HN 0.409 nan 8.270 nan 0.000 0.540 211 K N 1.456 121.836 120.400 -0.034 0.000 2.339 211 K HA 0.016 4.337 4.320 0.002 0.000 0.286 211 K C -0.630 175.975 176.600 0.008 0.000 1.050 211 K CA -0.236 56.045 56.287 -0.009 0.000 0.956 211 K CB 0.758 33.261 32.500 0.006 0.000 0.990 211 K HN 0.504 nan 8.250 nan 0.000 0.475 212 E N 3.974 124.194 120.200 0.035 0.000 2.331 212 E HA 0.145 4.496 4.350 0.002 0.000 0.272 212 E C 0.073 176.739 176.600 0.109 0.000 1.036 212 E CA -0.524 55.922 56.400 0.076 0.000 0.864 212 E CB 0.967 30.758 29.700 0.152 0.000 1.035 212 E HN 0.469 nan 8.360 nan 0.000 0.408 213 I N 2.686 123.315 120.570 0.098 0.000 2.331 213 I HA 0.242 4.413 4.170 0.002 0.000 0.292 213 I C 0.240 176.412 176.117 0.092 0.000 0.998 213 I CA -0.337 61.011 61.300 0.080 0.000 1.267 213 I CB 0.172 38.203 38.000 0.051 0.000 1.386 213 I HN 0.317 nan 8.210 nan 0.000 0.476 214 N N 4.938 123.679 118.700 0.068 0.000 2.380 214 N HA 0.399 5.140 4.740 0.002 0.000 0.290 214 N C 1.000 176.510 175.510 0.001 0.000 1.236 214 N CA -0.796 52.274 53.050 0.033 0.000 0.780 214 N CB 2.490 40.986 38.487 0.016 0.000 1.438 214 N HN 0.591 nan 8.380 nan 0.000 0.491 215 M N 0.366 119.950 119.600 -0.025 0.000 2.213 215 M HA 0.086 4.567 4.480 0.002 0.000 0.263 215 M C 0.341 176.618 176.300 -0.039 0.000 1.062 215 M CA 1.582 56.862 55.300 -0.033 0.000 1.105 215 M CB 0.033 32.607 32.600 -0.044 0.000 1.385 215 M HN 0.649 nan 8.290 nan 0.000 0.417 216 G N -1.117 107.652 108.800 -0.053 0.000 2.730 216 G HA2 0.393 4.354 3.960 0.002 0.000 0.289 216 G HA3 0.393 4.354 3.960 0.002 0.000 0.289 216 G C -0.998 173.878 174.900 -0.040 0.000 1.341 216 G CA -0.577 44.492 45.100 -0.051 0.000 0.932 216 G HN 0.441 nan 8.290 nan 0.000 0.481 217 Q N -0.976 118.808 119.800 -0.026 0.000 2.434 217 Q HA -0.220 4.121 4.340 0.002 0.000 0.299 217 Q C 1.646 177.659 176.000 0.022 0.000 1.286 217 Q CA 0.509 56.311 55.803 -0.003 0.000 0.872 217 Q CB -0.640 28.089 28.738 -0.015 0.000 1.193 217 Q HN 0.636 nan 8.270 nan 0.000 0.466 218 R N -0.389 120.127 120.500 0.026 0.000 2.159 218 R HA -0.155 4.185 4.340 0.002 0.000 0.237 218 R C 2.362 178.707 176.300 0.075 0.000 1.131 218 R CA 1.723 57.852 56.100 0.047 0.000 0.982 218 R CB -0.280 30.043 30.300 0.039 0.000 0.868 218 R HN 0.743 nan 8.270 nan 0.000 0.453 219 C N -1.089 118.254 119.300 0.072 0.000 2.626 219 C HA 0.239 4.700 4.460 0.002 0.000 0.266 219 C C 1.116 176.156 174.990 0.084 0.000 1.317 219 C CA -1.009 58.059 59.018 0.082 0.000 1.716 219 C CB -0.645 27.116 27.740 0.036 0.000 1.819 219 C HN 0.164 nan 8.230 nan 0.000 0.578 220 S N 1.147 116.902 115.700 0.091 0.000 2.537 220 S HA 0.314 4.785 4.470 0.002 0.000 0.275 220 S C -0.677 174.033 174.600 0.183 0.000 1.272 220 S CA -0.162 58.119 58.200 0.135 0.000 1.050 220 S CB 0.451 63.710 63.200 0.098 0.000 0.961 220 S HN 0.638 nan 8.310 nan 0.000 0.496 221 D N 2.422 122.974 120.400 0.254 0.000 2.325 221 D HA 0.349 4.989 4.640 0.002 0.000 0.251 221 D C -0.510 175.858 176.300 0.113 0.000 1.196 221 D CA 0.353 54.435 54.000 0.136 0.000 0.866 221 D CB 0.714 41.508 40.800 -0.010 0.000 1.101 221 D HN 0.411 nan 8.370 nan 0.000 0.476 222 T N 3.754 118.373 114.554 0.109 0.000 3.031 222 T HA 0.559 4.910 4.350 0.002 0.000 0.305 222 T C -1.040 173.719 174.700 0.098 0.000 0.985 222 T CA -0.852 61.333 62.100 0.141 0.000 1.008 222 T CB 0.323 69.328 68.868 0.227 0.000 1.005 222 T HN 0.604 nan 8.240 nan 0.000 0.444 223 R N 2.306 122.822 120.500 0.027 0.000 2.781 223 R HA 0.798 5.139 4.340 0.002 0.000 0.269 223 R C 0.044 176.258 176.300 -0.143 0.000 1.025 223 R CA -1.293 54.765 56.100 -0.070 0.000 0.914 223 R CB 0.637 30.893 30.300 -0.072 0.000 1.236 223 R HN 0.648 nan 8.270 nan 0.000 0.465 224 G N 0.644 109.314 108.800 -0.217 0.000 2.537 224 G HA2 0.605 4.566 3.960 0.002 0.000 0.273 224 G HA3 0.605 4.566 3.960 0.002 0.000 0.273 224 G C -0.530 174.242 174.900 -0.214 0.000 1.189 224 G CA -0.874 44.081 45.100 -0.241 0.000 0.881 224 G HN 0.459 nan 8.290 nan 0.000 0.535 225 I N -0.238 120.195 120.570 -0.229 0.000 2.680 225 I HA 0.222 4.392 4.170 0.002 0.000 0.291 225 I C -0.746 175.163 176.117 -0.347 0.000 1.244 225 I CA -0.801 60.302 61.300 -0.327 0.000 1.042 225 I CB 2.443 40.174 38.000 -0.450 0.000 1.277 225 I HN 0.169 nan 8.210 nan 0.000 0.423 226 V N 5.438 125.116 119.914 -0.393 0.000 2.547 226 V HA 0.470 4.591 4.120 0.002 0.000 0.299 226 V C -0.837 174.959 176.094 -0.497 0.000 1.040 226 V CA -0.497 61.629 62.300 -0.289 0.000 0.913 226 V CB 1.880 33.605 31.823 -0.163 0.000 0.992 226 V HN 0.386 nan 8.190 nan 0.000 0.449 227 F N 2.203 122.110 119.950 -0.072 0.000 2.382 227 F HA 0.454 4.982 4.527 0.001 0.000 0.361 227 F C 0.402 176.170 175.800 -0.054 0.000 1.109 227 F CA -0.350 57.611 58.000 -0.065 0.000 1.031 227 F CB 1.284 40.233 39.000 -0.084 0.000 1.234 227 F HN 0.444 nan 8.300 nan 0.000 0.445 228 E N 3.704 123.935 120.200 0.051 0.000 2.092 228 E HA 0.133 4.483 4.350 0.002 0.000 0.271 228 E C -0.805 175.816 176.600 0.036 0.000 0.919 228 E CA -0.417 56.000 56.400 0.028 0.000 0.760 228 E CB 0.548 30.241 29.700 -0.011 0.000 1.106 228 E HN 0.519 nan 8.360 nan 0.000 0.408 229 D N 2.099 122.519 120.400 0.033 0.000 2.740 229 D HA -0.161 4.480 4.640 0.002 0.000 0.231 229 D C -0.597 175.721 176.300 0.030 0.000 1.194 229 D CA 0.591 54.604 54.000 0.021 0.000 0.673 229 D CB -0.865 39.941 40.800 0.010 0.000 0.995 229 D HN 0.094 nan 8.370 nan 0.000 0.411 230 V N 1.056 121.001 119.914 0.052 0.000 2.461 230 V HA 0.178 4.299 4.120 0.002 0.000 0.275 230 V C 1.145 177.247 176.094 0.014 0.000 1.047 230 V CA -0.220 62.118 62.300 0.064 0.000 0.955 230 V CB 1.429 33.349 31.823 0.161 0.000 0.988 230 V HN 0.067 nan 8.190 nan 0.000 0.471 231 R N 3.605 124.118 120.500 0.022 0.000 2.215 231 R HA 0.563 4.904 4.340 0.002 0.000 0.337 231 R C -0.778 175.541 176.300 0.032 0.000 1.010 231 R CA -0.377 55.734 56.100 0.018 0.000 0.871 231 R CB 1.737 32.051 30.300 0.022 0.000 1.134 231 R HN 0.534 nan 8.270 nan 0.000 0.477 232 V N 5.193 125.122 119.914 0.026 0.000 2.483 232 V HA 0.499 4.620 4.120 0.002 0.000 0.295 232 V C -2.166 174.023 176.094 0.159 0.000 1.035 232 V CA -2.738 59.599 62.300 0.063 0.000 0.896 232 V CB 1.980 33.788 31.823 -0.024 0.000 0.986 232 V HN 0.614 nan 8.190 nan 0.000 0.447 233 P HA 0.241 nan 4.420 nan 0.000 0.275 233 P C -0.005 177.446 177.300 0.251 0.000 1.228 233 P CA -0.324 62.882 63.100 0.176 0.000 0.786 233 P CB 0.834 32.607 31.700 0.122 0.000 0.927 234 K N 1.360 121.928 120.400 0.281 0.000 2.281 234 K HA -0.147 4.174 4.320 0.002 0.000 0.203 234 K C 1.320 178.024 176.600 0.175 0.000 1.046 234 K CA 1.207 57.689 56.287 0.324 0.000 0.938 234 K CB -0.098 32.564 32.500 0.270 0.000 0.737 234 K HN 0.480 nan 8.250 nan 0.000 0.458 235 E N 0.716 120.998 120.200 0.137 0.000 2.409 235 E HA -0.119 4.231 4.350 0.002 0.000 0.198 235 E C 0.721 177.378 176.600 0.094 0.000 1.024 235 E CA 0.726 57.185 56.400 0.098 0.000 0.861 235 E CB -0.330 29.423 29.700 0.087 0.000 0.788 235 E HN 0.444 nan 8.360 nan 0.000 0.521 236 N N 0.541 119.308 118.700 0.112 0.000 2.214 236 N HA 0.081 4.822 4.740 0.002 0.000 0.214 236 N C -0.489 175.026 175.510 0.009 0.000 1.132 236 N CA -0.089 53.013 53.050 0.086 0.000 0.856 236 N CB 1.380 39.937 38.487 0.117 0.000 1.020 236 N HN -0.103 nan 8.380 nan 0.000 0.509 237 V N 2.009 121.882 119.914 -0.068 0.000 2.530 237 V HA 0.015 4.136 4.120 0.002 0.000 0.282 237 V C 1.451 177.421 176.094 -0.207 0.000 1.048 237 V CA -0.146 61.955 62.300 -0.333 0.000 0.997 237 V CB 1.513 33.114 31.823 -0.369 0.000 0.987 237 V HN 0.146 nan 8.190 nan 0.000 0.477 238 L N 5.179 126.263 121.223 -0.232 0.000 1.924 238 L HA -0.140 4.201 4.340 0.002 0.000 0.222 238 L C 2.222 179.053 176.870 -0.066 0.000 1.081 238 L CA 2.502 57.285 54.840 -0.095 0.000 0.780 238 L CB -0.635 41.412 42.059 -0.020 0.000 0.891 238 L HN 0.842 nan 8.230 nan 0.000 0.434 239 T N -1.943 112.571 114.554 -0.067 0.000 3.056 239 T HA 0.504 4.854 4.350 0.002 0.000 0.241 239 T C 0.382 175.058 174.700 -0.039 0.000 1.006 239 T CA 0.472 62.552 62.100 -0.034 0.000 1.115 239 T CB 0.743 69.604 68.868 -0.013 0.000 0.939 239 T HN 0.506 nan 8.240 nan 0.000 0.462 240 G N 0.490 109.247 108.800 -0.071 0.000 2.466 240 G HA2 0.417 4.377 3.960 0.002 0.000 0.291 240 G HA3 0.417 4.377 3.960 0.002 0.000 0.291 240 G C -1.908 172.932 174.900 -0.101 0.000 1.460 240 G CA -0.767 44.297 45.100 -0.059 0.000 0.791 240 G HN 0.112 nan 8.290 nan 0.000 0.505 241 E N -0.073 120.089 120.200 -0.064 0.000 2.166 241 E HA 0.457 4.808 4.350 0.002 0.000 0.279 241 E C 1.134 177.723 176.600 -0.017 0.000 1.095 241 E CA 0.814 57.173 56.400 -0.068 0.000 0.888 241 E CB 0.092 29.825 29.700 0.054 0.000 1.041 241 E HN 1.786 nan 8.360 nan 0.000 0.414 242 G N 3.102 111.891 108.800 -0.018 0.000 2.229 242 G HA2 -0.229 3.732 3.960 0.002 0.000 0.189 242 G HA3 -0.229 3.732 3.960 0.002 0.000 0.189 242 G C 0.464 175.410 174.900 0.077 0.000 1.000 242 G CA -0.016 45.105 45.100 0.035 0.000 0.663 242 G HN 0.707 nan 8.290 nan 0.000 0.493 243 A N 0.752 123.601 122.820 0.049 0.000 2.610 243 A HA 0.701 5.022 4.320 0.002 0.000 0.286 243 A C 1.911 179.552 177.584 0.095 0.000 1.306 243 A CA 1.402 53.484 52.037 0.075 0.000 0.942 243 A CB -0.277 18.745 19.000 0.037 0.000 1.112 243 A HN 1.307 nan 8.150 nan 0.000 0.527 244 G N -1.053 107.830 108.800 0.139 0.000 2.453 244 G HA2 -0.047 3.914 3.960 0.002 0.000 0.215 244 G HA3 -0.047 3.914 3.960 0.002 0.000 0.215 244 G C 1.180 176.193 174.900 0.188 0.000 1.147 244 G CA 0.740 45.933 45.100 0.155 0.000 0.802 244 G HN 0.470 nan 8.290 nan 0.000 0.535 245 F N 1.421 121.446 119.950 0.125 0.000 2.146 245 F HA 0.075 4.603 4.527 0.002 0.000 0.298 245 F C 2.587 178.415 175.800 0.046 0.000 1.096 245 F CA 1.704 59.734 58.000 0.051 0.000 1.275 245 F CB 0.207 39.261 39.000 0.089 0.000 1.008 245 F HN 0.020 nan 8.300 nan 0.000 0.480 246 K N 1.057 121.590 120.400 0.222 0.000 2.057 246 K HA -0.150 4.171 4.320 0.002 0.000 0.206 246 K C 2.084 178.687 176.600 0.005 0.000 1.050 246 K CA 1.738 58.101 56.287 0.126 0.000 0.935 246 K CB -0.607 31.972 32.500 0.132 0.000 0.715 246 K HN 0.376 nan 8.250 nan 0.000 0.439 247 I N 1.275 121.842 120.570 -0.004 0.000 2.208 247 I HA -0.274 3.897 4.170 0.002 0.000 0.245 247 I C 2.567 178.573 176.117 -0.187 0.000 1.097 247 I CA 1.290 62.550 61.300 -0.066 0.000 1.363 247 I CB -0.410 37.580 38.000 -0.017 0.000 1.051 247 I HN 0.166 nan 8.210 nan 0.000 0.413 248 A N 0.689 123.382 122.820 -0.212 0.000 1.873 248 A HA -0.180 4.141 4.320 0.002 0.000 0.215 248 A C 2.345 179.603 177.584 -0.542 0.000 1.186 248 A CA 1.298 53.095 52.037 -0.400 0.000 0.616 248 A CB -0.430 18.385 19.000 -0.308 0.000 0.823 248 A HN 0.251 nan 8.150 nan 0.000 0.442 249 M N -0.334 119.092 119.600 -0.289 0.000 2.149 249 M HA -0.132 4.349 4.480 0.002 0.000 0.261 249 M C 2.231 178.505 176.300 -0.042 0.000 1.064 249 M CA 1.552 56.818 55.300 -0.056 0.000 1.102 249 M CB -1.802 30.800 32.600 0.005 0.000 1.369 249 M HN 0.494 nan 8.290 nan 0.000 0.408 250 G N -0.920 107.820 108.800 -0.099 0.000 2.448 250 G HA2 -0.131 3.830 3.960 0.002 0.000 0.218 250 G HA3 -0.131 3.830 3.960 0.002 0.000 0.218 250 G C 1.514 176.330 174.900 -0.140 0.000 1.135 250 G CA 1.142 46.198 45.100 -0.073 0.000 0.784 250 G HN 0.420 nan 8.290 nan 0.000 0.543 251 T N 1.161 115.534 114.554 -0.303 0.000 2.904 251 T HA -0.013 4.338 4.350 0.002 0.000 0.267 251 T C 1.962 176.465 174.700 -0.330 0.000 1.059 251 T CA 0.641 62.500 62.100 -0.402 0.000 1.137 251 T CB -0.247 68.231 68.868 -0.651 0.000 0.879 251 T HN 0.193 nan 8.240 nan 0.000 0.467 252 F N 2.126 121.988 119.950 -0.146 0.000 2.146 252 F HA -0.003 4.525 4.527 0.002 0.000 0.298 252 F C 2.244 178.001 175.800 -0.071 0.000 1.096 252 F CA 0.327 58.255 58.000 -0.119 0.000 1.275 252 F CB -0.832 38.123 39.000 -0.074 0.000 1.008 252 F HN 0.099 nan 8.300 nan 0.000 0.480 253 D N 0.142 120.625 120.400 0.137 0.000 2.144 253 D HA -0.150 4.490 4.640 0.002 0.000 0.199 253 D C 2.139 178.469 176.300 0.050 0.000 0.984 253 D CA 1.198 55.258 54.000 0.099 0.000 0.834 253 D CB -0.280 40.574 40.800 0.090 0.000 0.955 253 D HN 0.253 nan 8.370 nan 0.000 0.465 254 K N -0.557 119.838 120.400 -0.008 0.000 2.167 254 K HA -0.009 4.312 4.320 0.002 0.000 0.203 254 K C 1.950 178.495 176.600 -0.091 0.000 1.052 254 K CA 0.819 57.069 56.287 -0.062 0.000 0.956 254 K CB 0.169 32.603 32.500 -0.109 0.000 0.735 254 K HN -0.044 nan 8.250 nan 0.000 0.451 255 T N -0.442 114.062 114.554 -0.083 0.000 3.051 255 T HA 0.057 4.408 4.350 0.002 0.000 0.255 255 T C 1.647 176.327 174.700 -0.034 0.000 1.085 255 T CA 0.441 62.483 62.100 -0.097 0.000 1.109 255 T CB 0.141 68.912 68.868 -0.162 0.000 0.921 255 T HN 0.031 nan 8.240 nan 0.000 0.488 256 R N 1.111 121.626 120.500 0.026 0.000 2.096 256 R HA 0.018 4.359 4.340 0.002 0.000 0.235 256 R C -0.976 175.351 176.300 0.044 0.000 1.127 256 R CA 1.488 57.615 56.100 0.045 0.000 0.968 256 R CB -0.789 29.553 30.300 0.070 0.000 0.861 256 R HN 0.355 nan 8.270 nan 0.000 0.440 257 P HA -0.060 nan 4.420 nan 0.000 0.216 257 P C -1.623 175.657 177.300 -0.034 0.000 1.153 257 P CA 1.587 64.726 63.100 0.065 0.000 0.848 257 P CB -0.485 31.276 31.700 0.102 0.000 0.787 258 P HA -0.093 nan 4.420 nan 0.000 0.217 258 P C 1.534 178.773 177.300 -0.101 0.000 1.151 258 P CA 1.032 64.056 63.100 -0.127 0.000 0.828 258 P CB -0.423 31.220 31.700 -0.095 0.000 0.788 259 V N 0.440 120.341 119.914 -0.022 0.000 2.287 259 V HA -0.288 3.833 4.120 0.002 0.000 0.248 259 V C 2.477 178.618 176.094 0.079 0.000 1.053 259 V CA 2.370 64.726 62.300 0.093 0.000 1.027 259 V CB -1.802 30.090 31.823 0.116 0.000 0.646 259 V HN 0.108 nan 8.190 nan 0.000 0.447 260 A N 0.129 122.957 122.820 0.013 0.000 1.877 260 A HA -0.126 4.195 4.320 0.002 0.000 0.216 260 A C 2.434 179.925 177.584 -0.156 0.000 1.186 260 A CA 2.125 54.153 52.037 -0.015 0.000 0.620 260 A CB -0.921 18.130 19.000 0.085 0.000 0.822 260 A HN 0.608 nan 8.150 nan 0.000 0.443 261 A N -0.571 122.000 122.820 -0.413 0.000 2.024 261 A HA 0.086 4.407 4.320 0.002 0.000 0.220 261 A C 2.308 179.690 177.584 -0.336 0.000 1.164 261 A CA 1.940 53.475 52.037 -0.836 0.000 0.643 261 A CB -1.235 17.021 19.000 -1.240 0.000 0.806 261 A HN 0.729 nan 8.150 nan 0.000 0.451 262 G N -0.652 108.029 108.800 -0.199 0.000 2.402 262 G HA2 0.060 4.021 3.960 0.002 0.000 0.216 262 G HA3 0.060 4.021 3.960 0.002 0.000 0.216 262 G C 1.702 176.430 174.900 -0.287 0.000 1.162 262 G CA 1.158 46.203 45.100 -0.091 0.000 0.777 262 G HN 0.772 nan 8.290 nan 0.000 0.539 263 A N 0.098 122.557 122.820 -0.602 0.000 1.969 263 A HA 0.156 4.477 4.320 0.002 0.000 0.218 263 A C 2.517 179.912 177.584 -0.316 0.000 1.169 263 A CA 1.549 53.097 52.037 -0.815 0.000 0.635 263 A CB -0.389 18.131 19.000 -0.800 0.000 0.810 263 A HN 0.238 nan 8.150 nan 0.000 0.445 264 V N -0.216 119.607 119.914 -0.152 0.000 2.515 264 V HA -0.137 3.984 4.120 0.002 0.000 0.250 264 V C 2.740 178.852 176.094 0.029 0.000 1.058 264 V CA 1.726 64.029 62.300 0.004 0.000 1.064 264 V CB -1.217 30.708 31.823 0.170 0.000 0.675 264 V HN 0.597 nan 8.190 nan 0.000 0.461 265 G N -0.369 108.436 108.800 0.008 0.000 2.404 265 G HA2 -0.239 3.722 3.960 0.002 0.000 0.215 265 G HA3 -0.239 3.722 3.960 0.002 0.000 0.215 265 G C 1.646 176.572 174.900 0.044 0.000 1.174 265 G CA 0.992 46.146 45.100 0.089 0.000 0.780 265 G HN 0.455 nan 8.290 nan 0.000 0.537 266 L N 0.628 121.827 121.223 -0.040 0.000 2.042 266 L HA -0.027 4.314 4.340 0.002 0.000 0.210 266 L C 3.180 180.004 176.870 -0.077 0.000 1.076 266 L CA 1.694 56.494 54.840 -0.068 0.000 0.749 266 L CB -0.263 41.759 42.059 -0.061 0.000 0.893 266 L HN 0.286 nan 8.230 nan 0.000 0.432 267 A N -0.677 122.105 122.820 -0.064 0.000 1.902 267 A HA -0.293 4.028 4.320 0.002 0.000 0.217 267 A C 2.142 179.728 177.584 0.003 0.000 1.181 267 A CA 1.801 53.815 52.037 -0.038 0.000 0.623 267 A CB -0.632 18.346 19.000 -0.037 0.000 0.818 267 A HN 0.572 nan 8.150 nan 0.000 0.443 268 Q N -0.205 119.625 119.800 0.050 0.000 2.124 268 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 268 Q C 2.103 178.154 176.000 0.084 0.000 0.977 268 Q CA 2.043 57.923 55.803 0.129 0.000 0.850 268 Q CB -0.278 28.607 28.738 0.244 0.000 0.901 268 Q HN 0.538 nan 8.270 nan 0.000 0.429 269 R N -0.027 120.384 120.500 -0.147 0.000 2.066 269 R HA 0.025 4.366 4.340 0.002 0.000 0.232 269 R C 1.968 178.147 176.300 -0.203 0.000 1.131 269 R CA 1.792 57.575 56.100 -0.529 0.000 0.955 269 R CB -1.007 28.877 30.300 -0.693 0.000 0.851 269 R HN 0.290 nan 8.270 nan 0.000 0.432 270 A N 0.676 123.433 122.820 -0.105 0.000 1.902 270 A HA -0.124 4.197 4.320 0.002 0.000 0.217 270 A C 2.059 179.669 177.584 0.043 0.000 1.181 270 A CA 1.550 53.570 52.037 -0.029 0.000 0.623 270 A CB -0.814 18.171 19.000 -0.025 0.000 0.818 270 A HN 0.376 nan 8.150 nan 0.000 0.443 271 L N 0.213 121.463 121.223 0.045 0.000 2.042 271 L HA -0.174 4.166 4.340 0.002 0.000 0.210 271 L C 1.610 178.542 176.870 0.103 0.000 1.076 271 L CA 2.507 57.393 54.840 0.077 0.000 0.749 271 L CB -0.750 41.353 42.059 0.073 0.000 0.893 271 L HN 0.363 nan 8.230 nan 0.000 0.432 272 D N -0.624 119.843 120.400 0.112 0.000 2.097 272 D HA -0.152 4.489 4.640 0.002 0.000 0.197 272 D C 2.054 178.448 176.300 0.156 0.000 0.984 272 D CA 1.106 55.191 54.000 0.143 0.000 0.826 272 D CB -0.037 40.886 40.800 0.205 0.000 0.973 272 D HN 0.388 nan 8.370 nan 0.000 0.460 273 E N 1.120 121.418 120.200 0.164 0.000 2.038 273 E HA -0.157 4.194 4.350 0.002 0.000 0.195 273 E C 2.155 178.978 176.600 0.370 0.000 1.000 273 E CA 1.066 57.641 56.400 0.292 0.000 0.803 273 E CB -0.452 29.406 29.700 0.265 0.000 0.750 273 E HN 0.216 nan 8.360 nan 0.000 0.448 274 A N 0.827 123.851 122.820 0.340 0.000 1.902 274 A HA -0.161 4.160 4.320 0.002 0.000 0.217 274 A C 2.487 180.140 177.584 0.114 0.000 1.181 274 A CA 2.207 54.380 52.037 0.226 0.000 0.623 274 A CB -0.954 18.169 19.000 0.204 0.000 0.818 274 A HN 0.268 nan 8.150 nan 0.000 0.443 275 T N -0.164 114.460 114.554 0.116 0.000 2.788 275 T HA -0.119 4.232 4.350 0.002 0.000 0.268 275 T C 1.913 176.654 174.700 0.068 0.000 1.044 275 T CA 1.726 63.875 62.100 0.082 0.000 1.139 275 T CB -0.161 68.756 68.868 0.082 0.000 0.867 275 T HN 0.529 nan 8.240 nan 0.000 0.454 276 K N -0.353 120.105 120.400 0.096 0.000 2.155 276 K HA -0.021 4.300 4.320 0.002 0.000 0.203 276 K C 2.057 178.683 176.600 0.043 0.000 1.052 276 K CA 0.840 57.174 56.287 0.079 0.000 0.948 276 K CB -0.182 32.389 32.500 0.118 0.000 0.728 276 K HN 0.342 nan 8.250 nan 0.000 0.448 277 Y N 1.417 121.635 120.300 -0.137 0.000 2.133 277 Y HA -0.185 4.366 4.550 0.001 0.000 0.287 277 Y C 2.224 178.003 175.900 -0.202 0.000 1.134 277 Y CA 1.408 59.335 58.100 -0.288 0.000 1.133 277 Y CB -0.453 37.516 38.460 -0.819 0.000 0.987 277 Y HN 0.026 nan 8.280 nan 0.000 0.502 278 A N -0.383 122.412 122.820 -0.041 0.000 2.042 278 A HA -0.211 4.110 4.320 0.002 0.000 0.222 278 A C 1.821 179.344 177.584 -0.102 0.000 1.167 278 A CA 1.963 53.967 52.037 -0.055 0.000 0.649 278 A CB -0.965 18.043 19.000 0.014 0.000 0.809 278 A HN 0.465 nan 8.150 nan 0.000 0.457 279 L N -1.352 119.814 121.223 -0.095 0.000 2.558 279 L HA 0.163 4.504 4.340 0.002 0.000 0.225 279 L C 2.024 178.817 176.870 -0.128 0.000 1.128 279 L CA 1.176 55.964 54.840 -0.087 0.000 0.868 279 L CB -0.198 41.835 42.059 -0.044 0.000 1.006 279 L HN 0.487 nan 8.230 nan 0.000 0.454 280 E N -0.862 119.209 120.200 -0.215 0.000 2.192 280 E HA 0.062 4.413 4.350 0.002 0.000 0.196 280 E C 0.606 177.012 176.600 -0.323 0.000 0.922 280 E CA -0.318 55.931 56.400 -0.253 0.000 0.924 280 E CB 0.620 30.152 29.700 -0.279 0.000 0.911 280 E HN 0.028 nan 8.360 nan 0.000 0.478 281 R N 2.100 122.269 120.500 -0.551 0.000 2.570 281 R HA 0.059 4.400 4.340 0.002 0.000 0.277 281 R C -0.885 175.279 176.300 -0.225 0.000 1.039 281 R CA 0.747 56.568 56.100 -0.465 0.000 1.065 281 R CB 0.392 30.280 30.300 -0.687 0.000 0.964 281 R HN -0.172 nan 8.270 nan 0.000 0.428 282 K N 1.860 122.173 120.400 -0.144 0.000 2.324 282 K HA 0.445 4.766 4.320 0.002 0.000 0.253 282 K C -1.326 175.248 176.600 -0.044 0.000 0.932 282 K CA -0.661 55.578 56.287 -0.080 0.000 0.799 282 K CB 2.023 34.476 32.500 -0.077 0.000 1.154 282 K HN 0.864 nan 8.250 nan 0.000 0.425 283 T N -0.852 113.726 114.554 0.039 0.000 2.993 283 T HA 0.420 4.771 4.350 0.002 0.000 0.312 283 T C -0.264 174.554 174.700 0.197 0.000 1.115 283 T CA -0.651 61.449 62.100 0.001 0.000 1.027 283 T CB 0.317 69.230 68.868 0.075 0.000 1.116 283 T HN 0.556 nan 8.240 nan 0.000 0.464 284 F N 1.074 121.067 119.950 0.072 0.000 3.091 284 F HA -0.068 4.460 4.527 0.001 0.000 0.288 284 F C 1.617 177.461 175.800 0.073 0.000 0.907 284 F CA 1.409 59.449 58.000 0.067 0.000 1.028 284 F CB -1.954 37.085 39.000 0.065 0.000 1.022 284 F HN 1.656 nan 8.300 nan 0.000 0.665 285 G N -0.154 108.716 108.800 0.116 0.000 2.160 285 G HA2 -0.303 3.658 3.960 0.002 0.000 0.251 285 G HA3 -0.303 3.658 3.960 0.002 0.000 0.251 285 G C 0.109 175.032 174.900 0.038 0.000 1.008 285 G CA 0.522 45.660 45.100 0.065 0.000 0.724 285 G HN 0.599 nan 8.290 nan 0.000 0.514 286 K N -0.808 119.609 120.400 0.027 0.000 2.532 286 K HA 0.581 4.902 4.320 0.002 0.000 0.265 286 K C 0.004 176.508 176.600 -0.161 0.000 0.948 286 K CA -1.295 54.929 56.287 -0.106 0.000 0.842 286 K CB 1.557 33.914 32.500 -0.238 0.000 1.392 286 K HN -0.033 nan 8.250 nan 0.000 0.436 287 L N 2.483 123.599 121.223 -0.179 0.000 2.467 287 L HA 0.012 4.353 4.340 0.002 0.000 0.270 287 L C 1.650 178.394 176.870 -0.210 0.000 1.205 287 L CA 0.331 55.075 54.840 -0.159 0.000 0.828 287 L CB -0.064 41.916 42.059 -0.131 0.000 1.101 287 L HN 0.667 nan 8.230 nan 0.000 0.479 288 L N 2.951 124.112 121.223 -0.103 0.000 2.043 288 L HA -0.197 4.143 4.340 0.002 0.000 0.212 288 L C 2.503 179.350 176.870 -0.038 0.000 1.075 288 L CA 2.140 56.983 54.840 0.005 0.000 0.752 288 L CB -1.116 40.968 42.059 0.041 0.000 0.891 288 L HN 0.861 nan 8.230 nan 0.000 0.432 289 A N -1.123 121.660 122.820 -0.062 0.000 2.024 289 A HA -0.220 4.101 4.320 0.002 0.000 0.220 289 A C 2.112 179.656 177.584 -0.067 0.000 1.164 289 A CA 1.610 53.624 52.037 -0.038 0.000 0.643 289 A CB -0.515 18.465 19.000 -0.033 0.000 0.806 289 A HN 0.546 nan 8.150 nan 0.000 0.451 290 E N -0.581 119.520 120.200 -0.166 0.000 2.502 290 E HA -0.022 4.329 4.350 0.002 0.000 0.194 290 E C -0.414 176.074 176.600 -0.187 0.000 1.062 290 E CA -0.113 56.179 56.400 -0.179 0.000 0.867 290 E CB 0.042 29.615 29.700 -0.212 0.000 0.888 290 E HN 0.595 nan 8.360 nan 0.000 0.510 291 H N 0.978 120.032 119.070 -0.027 0.000 2.640 291 H HA 0.065 4.622 4.556 0.002 0.000 0.297 291 H C 0.775 176.045 175.328 -0.096 0.000 1.073 291 H CA -0.111 55.903 56.048 -0.057 0.000 1.305 291 H CB 1.190 30.929 29.762 -0.037 0.000 1.404 291 H HN 0.155 nan 8.280 nan 0.000 0.459 292 Q N 2.959 122.731 119.800 -0.047 0.000 2.217 292 Q HA -0.159 4.182 4.340 0.002 0.000 0.209 292 Q C 1.873 177.658 176.000 -0.357 0.000 0.988 292 Q CA 1.739 57.390 55.803 -0.253 0.000 0.878 292 Q CB -0.016 28.480 28.738 -0.403 0.000 0.909 292 Q HN 0.943 nan 8.270 nan 0.000 0.424 293 G N 0.604 109.278 108.800 -0.210 0.000 2.422 293 G HA2 -0.202 3.759 3.960 0.002 0.000 0.218 293 G HA3 -0.202 3.759 3.960 0.002 0.000 0.218 293 G C 1.305 176.195 174.900 -0.018 0.000 1.146 293 G CA 0.687 45.697 45.100 -0.150 0.000 0.769 293 G HN 0.322 nan 8.290 nan 0.000 0.547 294 I N 1.120 121.712 120.570 0.036 0.000 2.584 294 I HA -0.001 4.170 4.170 0.002 0.000 0.255 294 I C 2.750 178.931 176.117 0.106 0.000 1.145 294 I CA 0.679 62.028 61.300 0.082 0.000 1.462 294 I CB -0.782 37.279 38.000 0.101 0.000 1.102 294 I HN 0.089 nan 8.210 nan 0.000 0.433 295 S N 1.489 117.253 115.700 0.107 0.000 2.353 295 S HA -0.155 4.316 4.470 0.002 0.000 0.222 295 S C 1.904 176.692 174.600 0.314 0.000 1.035 295 S CA 1.383 59.691 58.200 0.180 0.000 1.025 295 S CB -0.403 62.913 63.200 0.194 0.000 0.902 295 S HN 0.231 nan 8.310 nan 0.000 0.440 296 F N 1.327 121.289 119.950 0.021 0.000 2.161 296 F HA -0.027 4.501 4.527 0.002 0.000 0.300 296 F C 2.113 177.924 175.800 0.018 0.000 1.089 296 F CA -0.004 58.006 58.000 0.016 0.000 1.282 296 F CB -1.261 37.746 39.000 0.012 0.000 1.010 296 F HN 0.142 nan 8.300 nan 0.000 0.485 297 L N -0.405 120.952 121.223 0.224 0.000 2.017 297 L HA -0.191 4.150 4.340 0.002 0.000 0.208 297 L C 2.190 179.120 176.870 0.100 0.000 1.073 297 L CA 1.545 56.463 54.840 0.130 0.000 0.745 297 L CB -0.996 41.123 42.059 0.100 0.000 0.894 297 L HN 0.016 nan 8.230 nan 0.000 0.432 298 L N -0.189 121.097 121.223 0.104 0.000 2.046 298 L HA -0.133 4.208 4.340 0.002 0.000 0.208 298 L C 2.660 179.568 176.870 0.063 0.000 1.077 298 L CA 2.014 56.903 54.840 0.081 0.000 0.747 298 L CB -1.397 40.710 42.059 0.080 0.000 0.896 298 L HN 0.372 nan 8.230 nan 0.000 0.432 299 A N -0.886 121.973 122.820 0.065 0.000 1.908 299 A HA -0.246 4.075 4.320 0.002 0.000 0.218 299 A C 2.034 179.621 177.584 0.005 0.000 1.181 299 A CA 2.034 54.083 52.037 0.019 0.000 0.627 299 A CB -0.694 18.292 19.000 -0.023 0.000 0.818 299 A HN 0.450 nan 8.150 nan 0.000 0.445 300 D N -0.556 119.854 120.400 0.016 0.000 2.178 300 D HA -0.111 4.530 4.640 0.002 0.000 0.202 300 D C 2.034 178.348 176.300 0.024 0.000 0.974 300 D CA 1.346 55.354 54.000 0.013 0.000 0.841 300 D CB -0.294 40.520 40.800 0.023 0.000 0.953 300 D HN 0.540 nan 8.370 nan 0.000 0.478 301 M N 0.580 120.199 119.600 0.032 0.000 2.077 301 M HA -0.086 4.395 4.480 0.002 0.000 0.261 301 M C 2.436 178.756 176.300 0.033 0.000 1.070 301 M CA 1.321 56.640 55.300 0.031 0.000 1.125 301 M CB -0.237 32.388 32.600 0.040 0.000 1.339 301 M HN -0.059 nan 8.290 nan 0.000 0.409 302 A N 0.486 123.326 122.820 0.032 0.000 1.873 302 A HA -0.267 4.054 4.320 0.002 0.000 0.218 302 A C 2.246 179.842 177.584 0.020 0.000 1.193 302 A CA 2.211 54.264 52.037 0.027 0.000 0.629 302 A CB -0.880 18.132 19.000 0.020 0.000 0.826 302 A HN 0.565 nan 8.150 nan 0.000 0.447 303 M N -0.487 119.120 119.600 0.012 0.000 2.088 303 M HA -0.273 4.208 4.480 0.002 0.000 0.256 303 M C 2.046 178.373 176.300 0.044 0.000 1.071 303 M CA 2.439 57.745 55.300 0.009 0.000 1.097 303 M CB -0.262 32.337 32.600 -0.001 0.000 1.315 303 M HN 0.408 nan 8.290 nan 0.000 0.406 304 K N -0.873 119.569 120.400 0.070 0.000 2.097 304 K HA -0.147 4.174 4.320 0.002 0.000 0.206 304 K C 1.868 178.546 176.600 0.131 0.000 1.049 304 K CA 1.484 57.850 56.287 0.133 0.000 0.933 304 K CB -0.456 32.079 32.500 0.058 0.000 0.717 304 K HN 0.315 nan 8.250 nan 0.000 0.442 305 V N 1.787 121.744 119.914 0.072 0.000 2.307 305 V HA -0.206 3.915 4.120 0.002 0.000 0.245 305 V C 2.001 178.136 176.094 0.068 0.000 1.045 305 V CA 1.748 64.091 62.300 0.071 0.000 1.024 305 V CB -0.114 31.744 31.823 0.058 0.000 0.651 305 V HN 0.268 nan 8.190 nan 0.000 0.449 306 E N -0.031 120.189 120.200 0.033 0.000 2.058 306 E HA -0.218 4.133 4.350 0.002 0.000 0.194 306 E C 2.146 178.730 176.600 -0.027 0.000 0.997 306 E CA 1.378 57.771 56.400 -0.012 0.000 0.801 306 E CB -0.503 29.171 29.700 -0.042 0.000 0.746 306 E HN 0.425 nan 8.360 nan 0.000 0.450 307 L N 0.751 121.974 121.223 -0.000 0.000 2.083 307 L HA -0.107 4.234 4.340 0.002 0.000 0.209 307 L C 2.366 179.243 176.870 0.012 0.000 1.083 307 L CA 1.684 56.500 54.840 -0.039 0.000 0.752 307 L CB -1.204 40.817 42.059 -0.062 0.000 0.899 307 L HN 0.049 nan 8.230 nan 0.000 0.433 308 A N -0.854 122.075 122.820 0.181 0.000 1.930 308 A HA -0.203 4.118 4.320 0.002 0.000 0.217 308 A C 2.523 180.200 177.584 0.156 0.000 1.175 308 A CA 1.457 53.654 52.037 0.267 0.000 0.627 308 A CB -0.489 18.680 19.000 0.282 0.000 0.815 308 A HN 0.367 nan 8.150 nan 0.000 0.443 309 R N -0.898 119.644 120.500 0.069 0.000 2.081 309 R HA -0.103 4.238 4.340 0.002 0.000 0.235 309 R C 1.803 177.870 176.300 -0.388 0.000 1.131 309 R CA 1.423 57.463 56.100 -0.100 0.000 0.960 309 R CB -0.372 29.900 30.300 -0.048 0.000 0.856 309 R HN 0.358 nan 8.270 nan 0.000 0.436 310 L N 0.959 122.062 121.223 -0.201 0.000 2.046 310 L HA -0.167 4.174 4.340 0.002 0.000 0.208 310 L C 2.577 179.362 176.870 -0.141 0.000 1.077 310 L CA 2.210 56.941 54.840 -0.181 0.000 0.747 310 L CB -0.748 41.221 42.059 -0.151 0.000 0.896 310 L HN 0.368 nan 8.230 nan 0.000 0.432 311 S N -1.018 114.639 115.700 -0.072 0.000 2.402 311 S HA -0.247 4.224 4.470 0.002 0.000 0.229 311 S C 2.113 176.768 174.600 0.092 0.000 1.021 311 S CA 1.270 59.480 58.200 0.017 0.000 0.974 311 S CB -1.009 62.217 63.200 0.043 0.000 0.800 311 S HN 0.573 nan 8.310 nan 0.000 0.484 312 Y N 1.430 121.777 120.300 0.079 0.000 2.337 312 Y HA 0.284 4.835 4.550 0.002 0.000 0.293 312 Y C 2.205 178.160 175.900 0.092 0.000 1.123 312 Y CA 0.715 58.865 58.100 0.084 0.000 1.201 312 Y CB -0.962 37.541 38.460 0.072 0.000 1.011 312 Y HN 0.226 nan 8.280 nan 0.000 0.545 313 Q N 0.235 119.871 119.800 -0.274 0.000 2.124 313 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 313 Q C 2.275 178.307 176.000 0.052 0.000 0.977 313 Q CA 1.681 57.416 55.803 -0.113 0.000 0.850 313 Q CB -0.172 28.431 28.738 -0.224 0.000 0.901 313 Q HN 0.361 nan 8.270 nan 0.000 0.429 314 R N 0.587 121.096 120.500 0.014 0.000 2.148 314 R HA -0.043 4.298 4.340 0.002 0.000 0.227 314 R C 1.740 178.081 176.300 0.068 0.000 1.103 314 R CA 1.405 57.505 56.100 -0.001 0.000 0.983 314 R CB -0.381 29.874 30.300 -0.076 0.000 0.874 314 R HN 0.235 nan 8.270 nan 0.000 0.451 315 A N -0.197 122.713 122.820 0.150 0.000 1.970 315 A HA 0.187 4.508 4.320 0.002 0.000 0.216 315 A C 2.258 179.956 177.584 0.190 0.000 1.170 315 A CA 1.089 53.248 52.037 0.203 0.000 0.645 315 A CB -0.679 18.459 19.000 0.230 0.000 0.816 315 A HN 0.418 nan 8.150 nan 0.000 0.447 316 A N -1.278 121.669 122.820 0.213 0.000 1.873 316 A HA -0.126 4.195 4.320 0.002 0.000 0.215 316 A C 1.980 179.673 177.584 0.182 0.000 1.186 316 A CA 1.440 53.591 52.037 0.189 0.000 0.616 316 A CB -0.934 18.206 19.000 0.233 0.000 0.823 316 A HN 0.807 nan 8.150 nan 0.000 0.442 317 W N 0.949 122.263 121.300 0.023 0.000 2.338 317 W HA -0.203 4.458 4.660 0.002 0.000 0.304 317 W C 2.012 178.525 176.519 -0.011 0.000 1.212 317 W CA 2.136 59.478 57.345 -0.005 0.000 1.264 317 W CB -0.083 29.352 29.460 -0.042 0.000 1.142 317 W HN 0.423 nan 8.180 nan 0.000 0.512 318 E N 0.329 120.617 120.200 0.147 0.000 2.077 318 E HA -0.251 4.100 4.350 0.002 0.000 0.193 318 E C 1.933 178.474 176.600 -0.097 0.000 0.989 318 E CA 1.948 58.337 56.400 -0.018 0.000 0.800 318 E CB -0.696 29.072 29.700 0.114 0.000 0.746 318 E HN 0.300 nan 8.360 nan 0.000 0.452 319 I N 0.530 121.090 120.570 -0.015 0.000 2.617 319 I HA -0.116 4.055 4.170 0.002 0.000 0.256 319 I C 1.141 177.218 176.117 -0.067 0.000 1.167 319 I CA 1.109 62.399 61.300 -0.015 0.000 1.469 319 I CB -0.092 37.926 38.000 0.029 0.000 1.098 319 I HN 0.017 nan 8.210 nan 0.000 0.436 320 D N -0.271 120.067 120.400 -0.104 0.000 2.269 320 D HA -0.036 4.605 4.640 0.002 0.000 0.208 320 D C 1.927 178.087 176.300 -0.234 0.000 0.963 320 D CA 0.861 54.789 54.000 -0.120 0.000 0.864 320 D CB 0.115 40.862 40.800 -0.087 0.000 0.936 320 D HN 0.223 nan 8.370 nan 0.000 0.505 321 S N -0.961 114.497 115.700 -0.404 0.000 2.671 321 S HA 0.289 4.760 4.470 0.002 0.000 0.220 321 S C 1.426 175.876 174.600 -0.251 0.000 0.951 321 S CA 0.423 58.351 58.200 -0.454 0.000 0.932 321 S CB 0.595 63.283 63.200 -0.854 0.000 0.777 321 S HN 0.392 nan 8.310 nan 0.000 0.508 322 G N 2.126 110.831 108.800 -0.158 0.000 2.143 322 G HA2 -0.256 3.705 3.960 0.002 0.000 0.248 322 G HA3 -0.256 3.705 3.960 0.002 0.000 0.248 322 G C -0.057 174.807 174.900 -0.061 0.000 0.991 322 G CA -0.283 44.766 45.100 -0.085 0.000 0.689 322 G HN 0.472 nan 8.290 nan 0.000 0.522 323 R N -0.336 120.123 120.500 -0.068 0.000 2.589 323 R HA 0.533 4.873 4.340 0.002 0.000 0.293 323 R C 0.628 176.948 176.300 0.033 0.000 0.963 323 R CA -1.019 55.073 56.100 -0.013 0.000 0.905 323 R CB 1.385 31.680 30.300 -0.009 0.000 1.144 323 R HN 0.261 nan 8.270 nan 0.000 0.459 324 R N 2.513 123.048 120.500 0.058 0.000 2.538 324 R HA -0.069 4.272 4.340 0.002 0.000 0.282 324 R C 0.197 176.581 176.300 0.140 0.000 1.009 324 R CA 0.376 56.528 56.100 0.085 0.000 1.063 324 R CB 0.386 30.736 30.300 0.082 0.000 0.945 324 R HN 0.733 nan 8.270 nan 0.000 0.414 325 N N 3.149 121.945 118.700 0.160 0.000 2.338 325 N HA -0.015 4.726 4.740 0.002 0.000 0.251 325 N C 0.069 175.731 175.510 0.254 0.000 1.199 325 N CA -0.290 52.911 53.050 0.252 0.000 0.879 325 N CB 0.669 39.287 38.487 0.218 0.000 1.159 325 N HN 0.483 nan 8.380 nan 0.000 0.514 326 T N 0.459 115.133 114.554 0.201 0.000 2.624 326 T HA -0.246 4.105 4.350 0.002 0.000 0.268 326 T C 1.325 176.140 174.700 0.192 0.000 1.041 326 T CA 1.748 63.954 62.100 0.177 0.000 1.159 326 T CB -0.617 68.344 68.868 0.155 0.000 0.863 326 T HN 0.407 nan 8.240 nan 0.000 0.434 327 Y N 1.078 121.400 120.300 0.038 0.000 2.081 327 Y HA -0.287 4.264 4.550 0.001 0.000 0.280 327 Y C 2.165 177.999 175.900 -0.111 0.000 1.163 327 Y CA 1.272 59.323 58.100 -0.083 0.000 1.135 327 Y CB -0.741 37.583 38.460 -0.226 0.000 0.970 327 Y HN 0.274 nan 8.280 nan 0.000 0.498 328 Y N -0.493 119.880 120.300 0.122 0.000 2.263 328 Y HA -0.055 4.496 4.550 0.002 0.000 0.292 328 Y C 2.628 178.540 175.900 0.020 0.000 1.130 328 Y CA 1.017 59.121 58.100 0.006 0.000 1.179 328 Y CB -1.076 37.469 38.460 0.142 0.000 0.998 328 Y HN 0.241 nan 8.280 nan 0.000 0.532 329 A N -0.528 122.418 122.820 0.211 0.000 1.858 329 A HA -0.192 4.128 4.320 0.002 0.000 0.216 329 A C 2.443 180.083 177.584 0.093 0.000 1.190 329 A CA 2.097 54.226 52.037 0.152 0.000 0.617 329 A CB -1.099 17.984 19.000 0.139 0.000 0.827 329 A HN 0.369 nan 8.150 nan 0.000 0.443 330 S N -0.140 115.591 115.700 0.053 0.000 2.370 330 S HA -0.141 4.330 4.470 0.002 0.000 0.226 330 S C 1.807 176.404 174.600 -0.005 0.000 1.033 330 S CA 1.560 59.771 58.200 0.018 0.000 1.011 330 S CB -0.538 62.666 63.200 0.007 0.000 0.852 330 S HN 0.526 nan 8.310 nan 0.000 0.457 331 I N 1.574 122.100 120.570 -0.073 0.000 2.179 331 I HA -0.233 3.938 4.170 0.002 0.000 0.242 331 I C 2.706 178.850 176.117 0.045 0.000 1.088 331 I CA 1.184 62.436 61.300 -0.079 0.000 1.357 331 I CB -0.516 37.352 38.000 -0.220 0.000 1.051 331 I HN 0.273 nan 8.210 nan 0.000 0.409 332 A N 0.485 123.356 122.820 0.085 0.000 1.877 332 A HA -0.230 4.091 4.320 0.002 0.000 0.216 332 A C 2.404 180.079 177.584 0.152 0.000 1.186 332 A CA 1.590 53.718 52.037 0.152 0.000 0.620 332 A CB -0.467 18.648 19.000 0.191 0.000 0.822 332 A HN 0.209 nan 8.150 nan 0.000 0.443 333 K N 0.113 120.581 120.400 0.114 0.000 2.026 333 K HA -0.079 4.242 4.320 0.002 0.000 0.208 333 K C 2.205 178.857 176.600 0.087 0.000 1.048 333 K CA 1.531 57.878 56.287 0.099 0.000 0.929 333 K CB -0.607 31.942 32.500 0.081 0.000 0.713 333 K HN 0.355 nan 8.250 nan 0.000 0.439 334 A N 0.139 123.005 122.820 0.076 0.000 1.858 334 A HA -0.206 4.115 4.320 0.002 0.000 0.216 334 A C 2.254 179.881 177.584 0.073 0.000 1.190 334 A CA 1.576 53.650 52.037 0.061 0.000 0.617 334 A CB -0.984 18.046 19.000 0.049 0.000 0.827 334 A HN 0.461 nan 8.150 nan 0.000 0.443 335 Y N 0.405 120.704 120.300 -0.001 0.000 2.163 335 Y HA -0.057 4.494 4.550 0.001 0.000 0.288 335 Y C 2.768 178.668 175.900 -0.001 0.000 1.136 335 Y CA 1.275 59.373 58.100 -0.004 0.000 1.147 335 Y CB -0.589 37.868 38.460 -0.004 0.000 0.987 335 Y HN 0.312 nan 8.280 nan 0.000 0.509 336 A N 0.286 123.156 122.820 0.083 0.000 1.908 336 A HA -0.198 4.123 4.320 0.002 0.000 0.218 336 A C 2.408 179.917 177.584 -0.126 0.000 1.181 336 A CA 2.118 54.147 52.037 -0.013 0.000 0.627 336 A CB -1.501 17.525 19.000 0.044 0.000 0.818 336 A HN 0.587 nan 8.150 nan 0.000 0.445 337 A N -0.078 122.700 122.820 -0.070 0.000 1.877 337 A HA -0.171 4.150 4.320 0.002 0.000 0.216 337 A C 1.798 179.324 177.584 -0.096 0.000 1.186 337 A CA 1.919 53.931 52.037 -0.042 0.000 0.620 337 A CB -0.624 18.404 19.000 0.046 0.000 0.822 337 A HN 0.446 nan 8.150 nan 0.000 0.443 338 D N -0.030 120.281 120.400 -0.148 0.000 2.117 338 D HA -0.138 4.503 4.640 0.002 0.000 0.197 338 D C 1.783 177.941 176.300 -0.237 0.000 0.987 338 D CA 1.754 55.645 54.000 -0.183 0.000 0.829 338 D CB -0.368 40.312 40.800 -0.201 0.000 0.961 338 D HN 0.672 nan 8.370 nan 0.000 0.460 339 I N -1.890 118.464 120.570 -0.359 0.000 3.059 339 I HA 0.195 4.366 4.170 0.002 0.000 0.270 339 I C 1.920 177.936 176.117 -0.169 0.000 1.238 339 I CA 0.551 61.673 61.300 -0.296 0.000 1.478 339 I CB -0.259 37.496 38.000 -0.407 0.000 1.097 339 I HN -0.140 nan 8.210 nan 0.000 0.455 340 A N 1.289 124.012 122.820 -0.161 0.000 1.968 340 A HA -0.080 4.241 4.320 0.002 0.000 0.217 340 A C 1.948 179.482 177.584 -0.083 0.000 1.169 340 A CA 1.777 53.736 52.037 -0.130 0.000 0.638 340 A CB -1.000 17.878 19.000 -0.204 0.000 0.812 340 A HN 0.551 nan 8.150 nan 0.000 0.446 341 N N -0.514 118.140 118.700 -0.076 0.000 2.250 341 N HA -0.069 4.672 4.740 0.002 0.000 0.181 341 N C 1.905 177.385 175.510 -0.051 0.000 1.017 341 N CA 1.182 54.202 53.050 -0.051 0.000 0.866 341 N CB -0.184 38.274 38.487 -0.049 0.000 0.985 341 N HN 0.585 nan 8.380 nan 0.000 0.429 342 Q N -0.211 119.548 119.800 -0.068 0.000 2.119 342 Q HA -0.026 4.314 4.340 0.002 0.000 0.201 342 Q C 1.294 177.274 176.000 -0.033 0.000 0.972 342 Q CA 0.925 56.696 55.803 -0.053 0.000 0.847 342 Q CB 0.033 28.729 28.738 -0.071 0.000 0.903 342 Q HN 0.266 nan 8.270 nan 0.000 0.433 343 L N -0.222 120.979 121.223 -0.037 0.000 2.240 343 L HA -0.043 4.298 4.340 0.002 0.000 0.211 343 L C 2.102 178.967 176.870 -0.009 0.000 1.106 343 L CA 1.146 55.976 54.840 -0.015 0.000 0.793 343 L CB -0.579 41.470 42.059 -0.016 0.000 0.927 343 L HN 0.129 nan 8.230 nan 0.000 0.446 344 A N -1.349 121.458 122.820 -0.023 0.000 1.855 344 A HA -0.238 4.083 4.320 0.002 0.000 0.215 344 A C 2.479 180.055 177.584 -0.014 0.000 1.191 344 A CA 2.285 54.308 52.037 -0.024 0.000 0.613 344 A CB -1.059 17.924 19.000 -0.028 0.000 0.829 344 A HN 0.348 nan 8.150 nan 0.000 0.442 345 T N -1.084 113.464 114.554 -0.010 0.000 2.915 345 T HA -0.106 4.245 4.350 0.002 0.000 0.269 345 T C 1.378 176.085 174.700 0.011 0.000 1.071 345 T CA 1.658 63.757 62.100 -0.002 0.000 1.132 345 T CB -0.488 68.376 68.868 -0.008 0.000 0.878 345 T HN 0.411 nan 8.240 nan 0.000 0.479 346 D N 0.400 120.810 120.400 0.016 0.000 2.249 346 D HA 0.169 4.810 4.640 0.002 0.000 0.205 346 D C 2.255 178.594 176.300 0.065 0.000 0.962 346 D CA 0.910 54.931 54.000 0.035 0.000 0.860 346 D CB -0.092 40.727 40.800 0.032 0.000 0.955 346 D HN 0.523 nan 8.370 nan 0.000 0.505 347 A N 0.678 123.537 122.820 0.065 0.000 1.897 347 A HA -0.088 4.233 4.320 0.002 0.000 0.215 347 A C 2.475 180.156 177.584 0.161 0.000 1.181 347 A CA 0.819 52.930 52.037 0.124 0.000 0.620 347 A CB -0.651 18.393 19.000 0.075 0.000 0.821 347 A HN 0.099 nan 8.150 nan 0.000 0.443 348 V N 0.037 119.977 119.914 0.044 0.000 2.407 348 V HA -0.291 3.830 4.120 0.002 0.000 0.248 348 V C 2.748 178.889 176.094 0.078 0.000 1.055 348 V CA 2.375 64.680 62.300 0.007 0.000 1.049 348 V CB -0.730 31.091 31.823 -0.004 0.000 0.662 348 V HN 0.726 nan 8.190 nan 0.000 0.455 349 Q N 0.463 120.302 119.800 0.066 0.000 2.135 349 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 349 Q C 2.118 178.165 176.000 0.077 0.000 0.981 349 Q CA 2.456 58.291 55.803 0.053 0.000 0.856 349 Q CB -0.516 28.244 28.738 0.036 0.000 0.902 349 Q HN 0.655 nan 8.270 nan 0.000 0.425 350 V N -1.798 118.185 119.914 0.116 0.000 2.871 350 V HA -0.021 4.100 4.120 0.002 0.000 0.256 350 V C 1.601 177.707 176.094 0.019 0.000 1.082 350 V CA 1.145 63.500 62.300 0.092 0.000 1.105 350 V CB -0.656 31.223 31.823 0.093 0.000 0.713 350 V HN 0.275 nan 8.190 nan 0.000 0.473 351 F N 1.951 121.774 119.950 -0.212 0.000 2.367 351 F HA 0.479 5.007 4.527 0.002 0.000 0.298 351 F C 2.098 177.727 175.800 -0.286 0.000 1.094 351 F CA 1.196 58.860 58.000 -0.559 0.000 1.409 351 F CB -0.475 38.158 39.000 -0.610 0.000 1.064 351 F HN 0.520 nan 8.300 nan 0.000 0.528 352 G N 0.273 109.094 108.800 0.034 0.000 2.536 352 G HA2 -0.335 3.626 3.960 0.002 0.000 0.280 352 G HA3 -0.335 3.626 3.960 0.002 0.000 0.280 352 G C 1.348 176.243 174.900 -0.008 0.000 1.152 352 G CA 0.090 45.199 45.100 0.014 0.000 0.970 352 G HN 0.582 nan 8.290 nan 0.000 0.549 353 G N 0.427 109.218 108.800 -0.014 0.000 2.480 353 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 353 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 353 G C 1.567 176.439 174.900 -0.047 0.000 1.200 353 G CA 1.814 46.912 45.100 -0.004 0.000 0.782 353 G HN 0.804 nan 8.290 nan 0.000 0.554 354 N N 1.392 119.970 118.700 -0.203 0.000 2.132 354 N HA -0.140 4.601 4.740 0.002 0.000 0.191 354 N C 2.272 177.515 175.510 -0.444 0.000 1.015 354 N CA 1.446 54.152 53.050 -0.573 0.000 0.864 354 N CB -0.946 36.822 38.487 -1.198 0.000 1.006 354 N HN 0.354 nan 8.380 nan 0.000 0.430 355 G N -0.118 108.549 108.800 -0.222 0.000 2.450 355 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 355 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 355 G C 1.169 176.053 174.900 -0.027 0.000 1.130 355 G CA 0.194 45.190 45.100 -0.172 0.000 0.760 355 G HN 0.304 nan 8.290 nan 0.000 0.557 356 F N 1.365 121.237 119.950 -0.131 0.000 2.780 356 F HA 0.258 4.786 4.527 0.002 0.000 0.299 356 F C 1.014 176.780 175.800 -0.057 0.000 1.146 356 F CA -0.891 57.060 58.000 -0.082 0.000 1.428 356 F CB -0.100 38.865 39.000 -0.058 0.000 1.115 356 F HN 0.061 nan 8.300 nan 0.000 0.583 357 N N -0.086 118.589 118.700 -0.042 0.000 2.498 357 N HA 0.009 4.750 4.740 0.002 0.000 0.287 357 N C 0.954 176.454 175.510 -0.017 0.000 1.097 357 N CA 0.626 53.651 53.050 -0.042 0.000 0.973 357 N CB 1.374 39.914 38.487 0.088 0.000 1.153 357 N HN 0.110 nan 8.380 nan 0.000 0.472 358 T N -0.463 114.055 114.554 -0.060 0.000 3.160 358 T HA -0.002 4.349 4.350 0.002 0.000 0.257 358 T C 1.062 175.747 174.700 -0.026 0.000 1.147 358 T CA 0.609 62.672 62.100 -0.060 0.000 1.064 358 T CB 0.011 68.828 68.868 -0.086 0.000 0.949 358 T HN 0.548 nan 8.240 nan 0.000 0.526 359 E N -0.084 120.141 120.200 0.040 0.000 2.478 359 E HA 0.204 4.555 4.350 0.002 0.000 0.194 359 E C -0.807 175.667 176.600 -0.210 0.000 1.045 359 E CA 0.067 56.433 56.400 -0.057 0.000 0.868 359 E CB 0.145 29.824 29.700 -0.035 0.000 0.885 359 E HN 0.669 nan 8.360 nan 0.000 0.505 360 Y N -0.259 119.976 120.300 -0.109 0.000 2.377 360 Y HA 0.269 4.820 4.550 0.002 0.000 0.339 360 Y C -1.522 174.231 175.900 -0.245 0.000 1.011 360 Y CA -2.703 55.293 58.100 -0.173 0.000 1.093 360 Y CB 1.450 39.759 38.460 -0.251 0.000 1.201 360 Y HN -0.074 nan 8.280 nan 0.000 0.455 361 P HA -0.165 nan 4.420 nan 0.000 0.226 361 P C 1.011 178.184 177.300 -0.213 0.000 1.146 361 P CA 1.478 64.484 63.100 -0.157 0.000 0.773 361 P CB 0.156 31.785 31.700 -0.118 0.000 0.772 362 V N -1.322 118.381 119.914 -0.352 0.000 2.878 362 V HA -0.116 4.005 4.120 0.002 0.000 0.250 362 V C 2.429 178.407 176.094 -0.193 0.000 1.075 362 V CA 1.402 63.511 62.300 -0.319 0.000 1.096 362 V CB -1.544 29.971 31.823 -0.512 0.000 0.724 362 V HN 0.114 nan 8.190 nan 0.000 0.467 363 E N 2.240 122.339 120.200 -0.169 0.000 2.153 363 E HA -0.243 4.108 4.350 0.002 0.000 0.194 363 E C 2.095 178.643 176.600 -0.087 0.000 0.988 363 E CA 1.917 58.256 56.400 -0.103 0.000 0.811 363 E CB -0.595 29.036 29.700 -0.115 0.000 0.746 363 E HN 0.684 nan 8.360 nan 0.000 0.466 364 K N 0.171 120.514 120.400 -0.094 0.000 2.057 364 K HA -0.111 4.210 4.320 0.002 0.000 0.206 364 K C 1.775 178.339 176.600 -0.059 0.000 1.050 364 K CA 1.040 57.285 56.287 -0.071 0.000 0.935 364 K CB -0.075 32.385 32.500 -0.066 0.000 0.715 364 K HN 0.109 nan 8.250 nan 0.000 0.439 365 L N 1.314 122.493 121.223 -0.073 0.000 2.042 365 L HA -0.151 4.190 4.340 0.002 0.000 0.210 365 L C 2.453 179.301 176.870 -0.038 0.000 1.076 365 L CA 1.677 56.482 54.840 -0.057 0.000 0.749 365 L CB -0.705 41.306 42.059 -0.080 0.000 0.893 365 L HN 0.354 nan 8.230 nan 0.000 0.432 366 M N -1.445 118.129 119.600 -0.043 0.000 2.159 366 M HA -0.228 4.253 4.480 0.002 0.000 0.263 366 M C 2.470 178.753 176.300 -0.028 0.000 1.063 366 M CA 1.541 56.824 55.300 -0.028 0.000 1.110 366 M CB -0.049 32.540 32.600 -0.017 0.000 1.374 366 M HN 0.153 nan 8.290 nan 0.000 0.411 367 R N -0.088 120.391 120.500 -0.035 0.000 2.073 367 R HA -0.123 4.217 4.340 0.002 0.000 0.229 367 R C 1.714 177.985 176.300 -0.049 0.000 1.120 367 R CA 1.502 57.577 56.100 -0.042 0.000 0.967 367 R CB -0.314 29.959 30.300 -0.044 0.000 0.862 367 R HN 0.414 nan 8.270 nan 0.000 0.436 368 D N 0.629 121.009 120.400 -0.033 0.000 2.117 368 D HA -0.124 4.517 4.640 0.002 0.000 0.197 368 D C 1.808 178.103 176.300 -0.008 0.000 0.987 368 D CA 1.423 55.409 54.000 -0.024 0.000 0.829 368 D CB -0.227 40.584 40.800 0.018 0.000 0.961 368 D HN 0.212 nan 8.370 nan 0.000 0.460 369 A N 1.229 124.076 122.820 0.044 0.000 1.908 369 A HA -0.250 4.071 4.320 0.002 0.000 0.218 369 A C 2.075 179.690 177.584 0.050 0.000 1.181 369 A CA 2.155 54.263 52.037 0.119 0.000 0.627 369 A CB -0.510 18.518 19.000 0.047 0.000 0.818 369 A HN 0.105 nan 8.150 nan 0.000 0.445 370 K N -0.158 120.213 120.400 -0.049 0.000 2.173 370 K HA -0.175 4.146 4.320 0.002 0.000 0.207 370 K C 1.465 177.949 176.600 -0.194 0.000 1.046 370 K CA 1.663 57.891 56.287 -0.098 0.000 0.929 370 K CB -0.611 31.827 32.500 -0.103 0.000 0.720 370 K HN 0.401 nan 8.250 nan 0.000 0.453 371 I N 0.151 120.520 120.570 -0.335 0.000 2.614 371 I HA -0.177 3.994 4.170 0.002 0.000 0.258 371 I C 1.093 176.703 176.117 -0.845 0.000 1.189 371 I CA 1.231 62.148 61.300 -0.638 0.000 1.462 371 I CB -0.371 37.128 38.000 -0.836 0.000 1.092 371 I HN 0.192 nan 8.210 nan 0.000 0.442 372 Y N 0.593 120.623 120.300 -0.450 0.000 2.403 372 Y HA -0.155 4.396 4.550 0.001 0.000 0.291 372 Y C 2.276 178.088 175.900 -0.148 0.000 1.143 372 Y CA 1.269 59.217 58.100 -0.253 0.000 1.257 372 Y CB -0.535 37.869 38.460 -0.093 0.000 0.984 372 Y HN 0.362 nan 8.280 nan 0.000 0.550 373 Q N -1.066 118.701 119.800 -0.055 0.000 2.403 373 Q HA 0.032 4.373 4.340 0.002 0.000 0.203 373 Q C 1.025 176.977 176.000 -0.081 0.000 0.932 373 Q CA 0.346 56.122 55.803 -0.044 0.000 0.945 373 Q CB 0.449 29.154 28.738 -0.054 0.000 1.045 373 Q HN 0.450 nan 8.270 nan 0.000 0.511 374 I N -0.552 119.925 120.570 -0.155 0.000 3.393 374 I HA -0.001 4.170 4.170 0.002 0.000 0.250 374 I C 0.823 176.910 176.117 -0.050 0.000 1.122 374 I CA 0.255 61.468 61.300 -0.146 0.000 1.484 374 I CB -0.924 36.933 38.000 -0.239 0.000 1.468 374 I HN 0.041 nan 8.210 nan 0.000 0.461 375 Y N 2.634 122.847 120.300 -0.144 0.000 2.336 375 Y HA 0.381 4.932 4.550 0.002 0.000 0.331 375 Y C 0.564 176.407 175.900 -0.095 0.000 1.211 375 Y CA -1.871 56.156 58.100 -0.122 0.000 1.346 375 Y CB -0.108 38.273 38.460 -0.131 0.000 1.271 375 Y HN 0.257 nan 8.280 nan 0.000 0.538 376 E N 1.022 121.266 120.200 0.073 0.000 2.596 376 E HA -0.112 4.238 4.350 0.002 0.000 0.272 376 E C 0.212 176.728 176.600 -0.140 0.000 1.039 376 E CA 1.156 57.508 56.400 -0.080 0.000 0.804 376 E CB -1.621 28.057 29.700 -0.036 0.000 1.373 376 E HN 1.663 nan 8.360 nan 0.000 0.404 377 G N 0.464 109.173 108.800 -0.151 0.000 3.436 377 G HA2 -0.150 3.811 3.960 0.002 0.000 0.685 377 G HA3 -0.150 3.811 3.960 0.002 0.000 0.685 377 G C 0.258 175.127 174.900 -0.052 0.000 1.039 377 G CA 0.172 45.186 45.100 -0.143 0.000 0.879 377 G HN 0.594 nan 8.290 nan 0.000 0.478 378 T N 0.443 114.969 114.554 -0.048 0.000 2.802 378 T HA 0.644 4.995 4.350 0.002 0.000 0.305 378 T C 2.032 176.718 174.700 -0.023 0.000 1.053 378 T CA 0.574 62.654 62.100 -0.034 0.000 1.058 378 T CB 1.483 70.327 68.868 -0.040 0.000 0.988 378 T HN 2.084 nan 8.240 nan 0.000 0.539 379 A N 1.043 123.851 122.820 -0.020 0.000 1.927 379 A HA -0.205 4.116 4.320 0.002 0.000 0.220 379 A C 2.407 179.986 177.584 -0.009 0.000 1.185 379 A CA 2.114 54.144 52.037 -0.012 0.000 0.639 379 A CB -1.177 17.812 19.000 -0.018 0.000 0.820 379 A HN 0.854 nan 8.150 nan 0.000 0.451 380 Q N -0.439 119.354 119.800 -0.012 0.000 2.084 380 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 380 Q C 1.969 177.968 176.000 -0.002 0.000 0.978 380 Q CA 1.362 57.161 55.803 -0.006 0.000 0.844 380 Q CB -0.359 28.375 28.738 -0.006 0.000 0.898 380 Q HN 0.644 nan 8.270 nan 0.000 0.426 381 I N 0.237 120.802 120.570 -0.009 0.000 2.286 381 I HA -0.215 3.956 4.170 0.002 0.000 0.248 381 I C 1.996 178.110 176.117 -0.004 0.000 1.115 381 I CA 1.180 62.475 61.300 -0.008 0.000 1.392 381 I CB -1.005 36.976 38.000 -0.031 0.000 1.065 381 I HN 0.239 nan 8.210 nan 0.000 0.418 382 Q N 0.905 120.700 119.800 -0.008 0.000 2.135 382 Q HA -0.191 4.149 4.340 0.002 0.000 0.204 382 Q C 2.338 178.344 176.000 0.010 0.000 0.981 382 Q CA 1.664 57.467 55.803 -0.000 0.000 0.856 382 Q CB -0.217 28.523 28.738 0.003 0.000 0.902 382 Q HN 0.232 nan 8.270 nan 0.000 0.425 383 R N -0.614 119.891 120.500 0.010 0.000 2.115 383 R HA 0.054 4.395 4.340 0.002 0.000 0.230 383 R C 2.041 178.358 176.300 0.028 0.000 1.111 383 R CA 0.886 56.995 56.100 0.014 0.000 0.976 383 R CB -0.301 30.004 30.300 0.009 0.000 0.870 383 R HN 0.320 nan 8.270 nan 0.000 0.445 384 I N -0.219 120.368 120.570 0.029 0.000 2.202 384 I HA -0.243 3.928 4.170 0.002 0.000 0.242 384 I C 1.921 178.073 176.117 0.058 0.000 1.091 384 I CA 1.231 62.556 61.300 0.041 0.000 1.368 384 I CB -0.227 37.794 38.000 0.036 0.000 1.058 384 I HN 0.092 nan 8.210 nan 0.000 0.410 385 I N 0.833 121.436 120.570 0.055 0.000 2.142 385 I HA -0.309 3.862 4.170 0.002 0.000 0.240 385 I C 2.529 178.707 176.117 0.102 0.000 1.078 385 I CA 1.726 63.071 61.300 0.075 0.000 1.343 385 I CB -0.298 37.739 38.000 0.061 0.000 1.046 385 I HN 0.151 nan 8.210 nan 0.000 0.405 386 I N 0.961 121.582 120.570 0.084 0.000 2.208 386 I HA -0.317 3.854 4.170 0.002 0.000 0.245 386 I C 2.780 179.003 176.117 0.177 0.000 1.097 386 I CA 1.487 62.856 61.300 0.115 0.000 1.363 386 I CB -0.480 37.531 38.000 0.019 0.000 1.051 386 I HN 0.208 nan 8.210 nan 0.000 0.413 387 A N 0.417 123.310 122.820 0.121 0.000 1.972 387 A HA -0.219 4.102 4.320 0.002 0.000 0.219 387 A C 2.451 180.125 177.584 0.150 0.000 1.169 387 A CA 1.476 53.594 52.037 0.134 0.000 0.635 387 A CB -0.568 18.480 19.000 0.081 0.000 0.810 387 A HN 0.358 nan 8.150 nan 0.000 0.446 388 R N -0.542 120.034 120.500 0.126 0.000 2.062 388 R HA -0.107 4.234 4.340 0.002 0.000 0.229 388 R C 1.907 178.277 176.300 0.116 0.000 1.128 388 R CA 1.387 57.551 56.100 0.107 0.000 0.960 388 R CB -0.188 30.168 30.300 0.095 0.000 0.855 388 R HN 0.425 nan 8.270 nan 0.000 0.432 389 E N -0.057 120.233 120.200 0.151 0.000 2.031 389 E HA -0.232 4.119 4.350 0.002 0.000 0.193 389 E C 1.869 178.517 176.600 0.080 0.000 0.994 389 E CA 1.572 58.047 56.400 0.125 0.000 0.800 389 E CB -0.630 29.202 29.700 0.219 0.000 0.752 389 E HN 0.512 nan 8.360 nan 0.000 0.447 390 H N 0.644 119.764 119.070 0.082 0.000 2.319 390 H HA -0.009 4.548 4.556 0.001 0.000 0.299 390 H C 2.109 177.541 175.328 0.174 0.000 1.092 390 H CA 1.771 57.873 56.048 0.090 0.000 1.302 390 H CB -0.301 29.567 29.762 0.176 0.000 1.373 390 H HN 0.062 nan 8.280 nan 0.000 0.497 391 I N 0.047 120.637 120.570 0.033 0.000 2.493 391 I HA -0.120 4.051 4.170 0.002 0.000 0.254 391 I C 2.502 178.653 176.117 0.056 0.000 1.160 391 I CA 0.977 62.260 61.300 -0.029 0.000 1.445 391 I CB -0.382 37.629 38.000 0.018 0.000 1.086 391 I HN 0.496 nan 8.210 nan 0.000 0.433 392 G N 0.687 109.514 108.800 0.045 0.000 2.443 392 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 392 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 392 G C 1.643 176.549 174.900 0.009 0.000 1.131 392 G CA 0.072 45.191 45.100 0.031 0.000 0.775 392 G HN 0.344 nan 8.290 nan 0.000 0.547 393 R N -0.774 119.714 120.500 -0.020 0.000 2.323 393 R HA 0.075 4.416 4.340 0.002 0.000 0.198 393 R C 0.350 176.477 176.300 -0.287 0.000 0.988 393 R CA 0.328 56.327 56.100 -0.169 0.000 1.041 393 R CB -0.031 30.089 30.300 -0.300 0.000 0.926 393 R HN 0.473 nan 8.270 nan 0.000 0.476 394 Y N -0.333 119.884 120.300 -0.138 0.000 2.660 394 Y HA 0.366 4.917 4.550 0.002 0.000 0.254 394 Y C 0.221 176.082 175.900 -0.064 0.000 1.176 394 Y CA -0.364 57.674 58.100 -0.103 0.000 1.195 394 Y CB 0.571 38.957 38.460 -0.122 0.000 1.190 394 Y HN -0.153 nan 8.280 nan 0.000 0.535 395 K N 0.000 120.435 120.400 0.058 0.000 2.780 395 K HA 0.000 4.321 4.320 0.002 0.000 0.191 395 K CA 0.000 56.309 56.287 0.036 0.000 0.838 395 K CB 0.000 32.526 32.500 0.044 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543