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 3mzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVIANAHNE LIHDAVLDYY GKRLATCSSD KTIKIFEVEG ETHKLIDTLT DATA SEQUENCE GHEGPVWRVD WAHPKFGTIL ASCSYDGKVL IWKEENGRWS QIAVHAVHSA DATA SEQUENCE SVNSVQWAPH EYGPLLLVAS SDGKVSVVEF KENGTTSPII IDAHAIGVNS DATA SEQUENCE ASWAPATIEE DGEHNGTKES RKFVTGGADN LVKIWKYNSD AQTYVLESTL DATA SEQUENCE EGHSDWVRDV AWSPTVLLRS YLASVSQDRT CIIWTQDNEQ GPWKKTLLKE DATA SEQUENCE EKFPDVLWRA SWSLSGNVLA LSGGDNKVTL WKENLEGKWE PAGEVHQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 V N 4.065 123.957 119.914 -0.037 0.000 2.432 2 V HA 0.509 4.630 4.120 0.000 0.000 0.271 2 V C -0.538 175.486 176.094 -0.117 0.000 1.046 2 V CA -0.416 61.850 62.300 -0.056 0.000 0.945 2 V CB 1.152 32.941 31.823 -0.057 0.000 0.992 2 V HN 0.585 nan 8.190 nan 0.000 0.471 3 V N 6.746 126.580 119.914 -0.134 0.000 2.495 3 V HA 0.526 4.646 4.120 0.000 0.000 0.298 3 V C -0.213 175.680 176.094 -0.334 0.000 1.031 3 V CA -0.488 61.703 62.300 -0.181 0.000 0.871 3 V CB 1.962 33.724 31.823 -0.101 0.000 0.988 3 V HN 0.677 nan 8.190 nan 0.000 0.432 4 I N 4.189 124.518 120.570 -0.402 0.000 2.405 4 I HA 0.606 4.776 4.170 0.000 0.000 0.280 4 I C 0.442 176.395 176.117 -0.274 0.000 1.027 4 I CA -0.371 60.611 61.300 -0.530 0.000 1.161 4 I CB 1.460 38.978 38.000 -0.804 0.000 1.300 4 I HN 0.700 nan 8.210 nan 0.000 0.463 5 A N 5.210 127.940 122.820 -0.150 0.000 2.327 5 A HA 0.474 4.794 4.320 0.000 0.000 0.283 5 A C 0.545 178.101 177.584 -0.047 0.000 1.127 5 A CA -0.379 51.611 52.037 -0.078 0.000 0.810 5 A CB 0.225 19.202 19.000 -0.038 0.000 1.066 5 A HN 0.834 nan 8.150 nan 0.000 0.492 6 N N 0.042 118.723 118.700 -0.032 0.000 2.696 6 N HA -0.217 4.523 4.740 0.000 0.000 0.256 6 N C 0.816 176.324 175.510 -0.004 0.000 1.031 6 N CA 0.935 53.982 53.050 -0.005 0.000 0.730 6 N CB -1.447 37.044 38.487 0.006 0.000 0.894 6 N HN 0.985 nan 8.380 nan 0.000 0.544 7 A N -0.166 122.639 122.820 -0.025 0.000 1.968 7 A HA -0.064 4.256 4.320 0.000 0.000 0.217 7 A C 0.686 178.067 177.584 -0.338 0.000 1.169 7 A CA 1.200 53.208 52.037 -0.047 0.000 0.638 7 A CB 0.120 19.114 19.000 -0.011 0.000 0.812 7 A HN 0.617 nan 8.150 nan 0.000 0.446 8 H N -2.665 116.433 119.070 0.047 0.000 2.980 8 H HA 0.204 4.760 4.556 0.000 0.000 0.367 8 H C 0.159 175.484 175.328 -0.005 0.000 1.206 8 H CA -0.582 55.475 56.048 0.015 0.000 1.126 8 H CB 1.115 30.873 29.762 -0.007 0.000 1.838 8 H HN 0.258 nan 8.280 nan 0.000 0.552 9 N N 0.363 119.134 118.700 0.119 0.000 2.415 9 N HA -0.070 4.670 4.740 0.000 0.000 0.176 9 N C -0.301 175.230 175.510 0.034 0.000 1.042 9 N CA 0.476 53.559 53.050 0.054 0.000 0.902 9 N CB 0.705 39.212 38.487 0.034 0.000 0.986 9 N HN 0.523 nan 8.380 nan 0.000 0.447 10 E N 0.550 120.771 120.200 0.035 0.000 2.254 10 E HA 0.243 4.593 4.350 0.000 0.000 0.258 10 E C 0.080 176.633 176.600 -0.077 0.000 1.033 10 E CA -0.833 55.554 56.400 -0.022 0.000 0.893 10 E CB 1.304 30.983 29.700 -0.035 0.000 1.204 10 E HN 0.101 nan 8.360 nan 0.000 0.425 11 L N 1.274 122.417 121.223 -0.134 0.000 2.628 11 L HA -0.084 4.257 4.340 0.000 0.000 0.292 11 L C 0.409 177.015 176.870 -0.440 0.000 1.250 11 L CA 0.723 55.403 54.840 -0.267 0.000 0.892 11 L CB -0.365 41.509 42.059 -0.309 0.000 1.138 11 L HN 0.261 nan 8.230 nan 0.000 0.502 12 I N 3.801 124.164 120.570 -0.346 0.000 2.321 12 I HA 0.123 4.293 4.170 0.000 0.000 0.291 12 I C 0.854 176.804 176.117 -0.278 0.000 0.998 12 I CA -0.500 60.633 61.300 -0.278 0.000 1.227 12 I CB 1.186 39.158 38.000 -0.048 0.000 1.368 12 I HN 0.615 nan 8.210 nan 0.000 0.466 13 H N 2.890 121.985 119.070 0.042 0.000 2.553 13 H HA 0.262 4.818 4.556 0.000 0.000 0.276 13 H C -0.334 175.085 175.328 0.151 0.000 0.979 13 H CA 0.338 56.477 56.048 0.152 0.000 1.268 13 H CB 0.774 30.691 29.762 0.258 0.000 1.450 13 H HN 0.523 nan 8.280 nan 0.000 0.527 14 D N -0.596 119.922 120.400 0.197 0.000 2.717 14 D HA 0.517 5.158 4.640 0.000 0.000 0.223 14 D C -1.418 174.964 176.300 0.136 0.000 1.240 14 D CA -0.467 53.633 54.000 0.167 0.000 0.801 14 D CB 2.102 43.004 40.800 0.169 0.000 1.556 14 D HN 0.161 nan 8.370 nan 0.000 0.462 15 A N 1.552 124.456 122.820 0.140 0.000 2.437 15 A HA 0.686 5.006 4.320 0.000 0.000 0.293 15 A C -1.644 176.050 177.584 0.183 0.000 1.038 15 A CA -0.507 51.621 52.037 0.153 0.000 0.708 15 A CB 1.391 20.457 19.000 0.111 0.000 1.251 15 A HN 0.320 nan 8.150 nan 0.000 0.409 16 V N 3.395 123.470 119.914 0.269 0.000 2.668 16 V HA 0.368 4.488 4.120 0.000 0.000 0.304 16 V C -0.223 176.161 176.094 0.482 0.000 1.071 16 V CA -0.424 62.089 62.300 0.356 0.000 0.894 16 V CB 1.711 33.789 31.823 0.426 0.000 1.008 16 V HN 0.875 nan 8.190 nan 0.000 0.425 17 L N 4.461 125.821 121.223 0.228 0.000 2.397 17 L HA 0.327 4.668 4.340 0.000 0.000 0.271 17 L C 0.670 177.334 176.870 -0.344 0.000 1.148 17 L CA -0.244 54.603 54.840 0.012 0.000 0.825 17 L CB 0.885 42.920 42.059 -0.038 0.000 1.117 17 L HN 0.873 nan 8.230 nan 0.000 0.456 18 D N 1.255 121.072 120.400 -0.972 0.000 2.380 18 D HA -0.145 4.495 4.640 0.000 0.000 0.254 18 D C 0.862 176.851 176.300 -0.517 0.000 1.288 18 D CA 0.009 53.205 54.000 -1.340 0.000 1.008 18 D CB 0.309 40.042 40.800 -1.779 0.000 1.099 18 D HN 0.494 nan 8.370 nan 0.000 0.537 19 Y N -0.579 119.378 120.300 -0.572 0.000 2.181 19 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 19 Y C 1.688 177.311 175.900 -0.461 0.000 1.146 19 Y CA 1.497 59.279 58.100 -0.531 0.000 1.164 19 Y CB -0.225 37.776 38.460 -0.766 0.000 0.982 19 Y HN 0.394 nan 8.280 nan 0.000 0.515 20 Y N -0.375 119.906 120.300 -0.032 0.000 2.490 20 Y HA 0.199 4.749 4.550 0.000 0.000 0.281 20 Y C 1.785 177.620 175.900 -0.108 0.000 1.174 20 Y CA 0.043 58.110 58.100 -0.055 0.000 1.295 20 Y CB -0.137 38.309 38.460 -0.024 0.000 1.062 20 Y HN 0.225 nan 8.280 nan 0.000 0.522 21 G N 1.663 110.429 108.800 -0.057 0.000 2.249 21 G HA2 -0.364 3.596 3.960 0.000 0.000 0.273 21 G HA3 -0.364 3.596 3.960 0.000 0.000 0.273 21 G C 0.832 175.722 174.900 -0.017 0.000 1.036 21 G CA 0.928 45.991 45.100 -0.062 0.000 0.824 21 G HN 0.628 nan 8.290 nan 0.000 0.504 22 K N -1.391 119.003 120.400 -0.010 0.000 2.438 22 K HA 0.365 4.685 4.320 0.000 0.000 0.206 22 K C 0.739 177.364 176.600 0.042 0.000 1.081 22 K CA -0.446 55.858 56.287 0.028 0.000 1.053 22 K CB 0.903 33.431 32.500 0.047 0.000 0.908 22 K HN 0.313 nan 8.250 nan 0.000 0.556 23 R N 1.064 121.545 120.500 -0.032 0.000 2.686 23 R HA 0.451 4.791 4.340 0.000 0.000 0.286 23 R C -1.714 174.643 176.300 0.095 0.000 0.969 23 R CA -0.993 55.147 56.100 0.066 0.000 0.898 23 R CB 1.975 32.327 30.300 0.086 0.000 1.183 23 R HN 0.006 nan 8.270 nan 0.000 0.456 24 L N 1.567 122.969 121.223 0.298 0.000 2.346 24 L HA 0.773 5.113 4.340 0.000 0.000 0.276 24 L C -1.156 176.020 176.870 0.509 0.000 1.006 24 L CA -0.367 54.695 54.840 0.370 0.000 0.817 24 L CB 1.951 44.159 42.059 0.248 0.000 1.272 24 L HN 0.815 nan 8.230 nan 0.000 0.421 25 A N 2.576 125.708 122.820 0.519 0.000 2.318 25 A HA 0.802 5.122 4.320 0.000 0.000 0.317 25 A C -0.465 177.238 177.584 0.198 0.000 1.159 25 A CA -0.050 52.134 52.037 0.245 0.000 0.799 25 A CB 0.924 19.896 19.000 -0.047 0.000 1.194 25 A HN 0.795 nan 8.150 nan 0.000 0.479 26 T N -1.198 113.471 114.554 0.192 0.000 2.893 26 T HA 0.712 5.062 4.350 0.000 0.000 0.291 26 T C -0.254 174.567 174.700 0.202 0.000 1.028 26 T CA -0.469 61.782 62.100 0.253 0.000 0.995 26 T CB 0.822 69.951 68.868 0.436 0.000 1.051 26 T HN 1.699 nan 8.240 nan 0.000 0.470 27 C N 0.211 119.554 119.300 0.071 0.000 2.888 27 C HA 0.957 5.417 4.460 0.000 0.000 0.308 27 C C -0.265 174.549 174.990 -0.292 0.000 1.213 27 C CA -0.755 58.195 59.018 -0.113 0.000 1.461 27 C CB 0.947 28.652 27.740 -0.058 0.000 1.934 27 C HN 1.172 nan 8.230 nan 0.000 0.474 28 S N 0.772 116.220 115.700 -0.420 0.000 2.627 28 S HA 0.563 5.033 4.470 0.000 0.000 0.283 28 S C 0.731 175.250 174.600 -0.135 0.000 1.127 28 S CA -0.068 57.882 58.200 -0.417 0.000 0.863 28 S CB 1.952 64.626 63.200 -0.876 0.000 1.121 28 S HN 0.941 nan 8.310 nan 0.000 0.479 29 S N 1.231 116.911 115.700 -0.033 0.000 2.493 29 S HA -0.103 4.367 4.470 0.000 0.000 0.243 29 S C 1.028 175.570 174.600 -0.096 0.000 0.991 29 S CA 1.602 59.780 58.200 -0.036 0.000 0.957 29 S CB -0.585 62.649 63.200 0.057 0.000 0.756 29 S HN 0.814 nan 8.310 nan 0.000 0.521 30 D N 0.590 120.932 120.400 -0.097 0.000 2.352 30 D HA -0.021 4.620 4.640 0.000 0.000 0.232 30 D C 0.395 176.671 176.300 -0.041 0.000 1.055 30 D CA 0.147 54.119 54.000 -0.046 0.000 0.891 30 D CB -0.484 40.321 40.800 0.009 0.000 0.897 30 D HN 0.278 nan 8.370 nan 0.000 0.529 31 K N -1.474 118.878 120.400 -0.080 0.000 3.391 31 K HA -0.160 4.161 4.320 0.000 0.000 0.307 31 K C -0.071 176.535 176.600 0.009 0.000 1.304 31 K CA 1.214 57.476 56.287 -0.042 0.000 0.904 31 K CB -2.658 29.845 32.500 0.004 0.000 1.293 31 K HN 0.568 nan 8.250 nan 0.000 0.470 32 T N -2.032 112.508 114.554 -0.023 0.000 2.916 32 T HA 0.752 5.102 4.350 0.000 0.000 0.292 32 T C -0.181 174.491 174.700 -0.046 0.000 1.055 32 T CA -1.165 60.929 62.100 -0.010 0.000 1.009 32 T CB 1.928 70.809 68.868 0.022 0.000 1.118 32 T HN 0.063 nan 8.240 nan 0.000 0.497 33 I N 1.417 121.892 120.570 -0.158 0.000 2.460 33 I HA 0.526 4.696 4.170 0.000 0.000 0.298 33 I C 0.113 176.071 176.117 -0.264 0.000 0.989 33 I CA -0.985 60.178 61.300 -0.229 0.000 1.173 33 I CB 1.557 39.259 38.000 -0.498 0.000 1.338 33 I HN 0.752 nan 8.210 nan 0.000 0.456 34 K N 5.189 125.478 120.400 -0.185 0.000 2.270 34 K HA 0.623 4.943 4.320 0.000 0.000 0.255 34 K C -1.028 175.297 176.600 -0.458 0.000 0.936 34 K CA -0.696 55.357 56.287 -0.391 0.000 0.809 34 K CB 2.565 34.791 32.500 -0.457 0.000 1.131 34 K HN 0.358 nan 8.250 nan 0.000 0.427 35 I N 4.153 124.351 120.570 -0.620 0.000 2.328 35 I HA 0.283 4.453 4.170 0.000 0.000 0.287 35 I C -0.631 175.249 176.117 -0.395 0.000 1.012 35 I CA -0.460 60.570 61.300 -0.450 0.000 1.195 35 I CB 0.233 37.823 38.000 -0.683 0.000 1.350 35 I HN 0.452 nan 8.210 nan 0.000 0.464 36 F N 3.970 123.941 119.950 0.036 0.000 2.420 36 F HA 0.313 4.840 4.527 0.000 0.000 0.342 36 F C 1.023 176.898 175.800 0.125 0.000 1.113 36 F CA -0.665 57.387 58.000 0.086 0.000 1.059 36 F CB 1.127 40.183 39.000 0.094 0.000 1.128 36 F HN 0.444 nan 8.300 nan 0.000 0.475 37 E N 2.571 122.946 120.200 0.291 0.000 2.289 37 E HA 0.395 4.745 4.350 0.000 0.000 0.278 37 E C -1.466 175.263 176.600 0.215 0.000 1.032 37 E CA -0.361 56.171 56.400 0.220 0.000 0.854 37 E CB 1.104 30.900 29.700 0.161 0.000 1.046 37 E HN 0.455 nan 8.360 nan 0.000 0.409 38 V N 3.545 123.553 119.914 0.156 0.000 2.325 38 V HA 0.400 4.520 4.120 0.000 0.000 0.280 38 V C -0.252 175.889 176.094 0.077 0.000 1.016 38 V CA -0.186 62.186 62.300 0.120 0.000 0.818 38 V CB 0.898 32.771 31.823 0.084 0.000 1.019 38 V HN 0.778 nan 8.190 nan 0.000 0.434 39 E N 3.166 123.408 120.200 0.070 0.000 2.186 39 E HA 0.677 5.027 4.350 0.000 0.000 0.255 39 E C 0.685 177.306 176.600 0.035 0.000 0.881 39 E CA 0.162 56.588 56.400 0.043 0.000 0.752 39 E CB 1.243 30.966 29.700 0.037 0.000 1.176 39 E HN 1.689 nan 8.360 nan 0.000 0.421 40 G N 1.056 109.871 108.800 0.025 0.000 2.531 40 G HA2 -0.099 3.861 3.960 0.000 0.000 0.274 40 G HA3 -0.099 3.861 3.960 0.000 0.000 0.274 40 G C 1.217 176.132 174.900 0.024 0.000 1.159 40 G CA 1.040 46.151 45.100 0.019 0.000 0.969 40 G HN 1.697 nan 8.290 nan 0.000 0.554 41 E N 0.056 120.271 120.200 0.024 0.000 2.479 41 E HA 0.460 4.810 4.350 0.000 0.000 0.193 41 E C 1.549 178.182 176.600 0.056 0.000 1.049 41 E CA 1.848 58.265 56.400 0.029 0.000 0.870 41 E CB -0.304 29.407 29.700 0.018 0.000 0.944 41 E HN 1.752 nan 8.360 nan 0.000 0.492 42 T N -1.199 113.392 114.554 0.062 0.000 2.927 42 T HA 0.553 4.903 4.350 0.000 0.000 0.281 42 T C -0.061 174.727 174.700 0.147 0.000 0.998 42 T CA -0.189 61.959 62.100 0.079 0.000 1.019 42 T CB 1.190 70.076 68.868 0.029 0.000 1.061 42 T HN 0.546 nan 8.240 nan 0.000 0.518 43 H N -0.685 118.402 119.070 0.030 0.000 3.046 43 H HA 0.614 5.170 4.556 0.000 0.000 0.363 43 H C -1.710 173.681 175.328 0.105 0.000 1.203 43 H CA -1.066 55.021 56.048 0.064 0.000 1.169 43 H CB 1.907 31.680 29.762 0.018 0.000 1.851 43 H HN 1.008 nan 8.280 nan 0.000 0.546 44 K N 2.403 122.875 120.400 0.120 0.000 2.527 44 K HA 0.401 4.721 4.320 0.000 0.000 0.260 44 K C -1.404 175.332 176.600 0.226 0.000 0.937 44 K CA -1.163 55.168 56.287 0.073 0.000 0.826 44 K CB 2.663 35.161 32.500 -0.002 0.000 1.359 44 K HN 0.245 nan 8.250 nan 0.000 0.434 45 L N 3.571 124.881 121.223 0.144 0.000 2.462 45 L HA 0.080 4.420 4.340 0.000 0.000 0.272 45 L C 0.417 177.220 176.870 -0.112 0.000 1.166 45 L CA -0.024 54.728 54.840 -0.146 0.000 0.880 45 L CB 0.163 42.114 42.059 -0.181 0.000 1.142 45 L HN 0.830 nan 8.230 nan 0.000 0.473 46 I N 2.459 122.936 120.570 -0.154 0.000 2.927 46 I HA 0.237 4.407 4.170 0.000 0.000 0.268 46 I C 0.204 176.286 176.117 -0.059 0.000 1.153 46 I CA 0.680 61.961 61.300 -0.032 0.000 1.459 46 I CB -0.517 37.533 38.000 0.083 0.000 1.149 46 I HN 0.587 nan 8.210 nan 0.000 0.443 47 D N -0.511 119.770 120.400 -0.198 0.000 2.734 47 D HA 0.195 4.835 4.640 0.000 0.000 0.224 47 D C -1.114 174.994 176.300 -0.319 0.000 1.222 47 D CA -0.041 53.848 54.000 -0.185 0.000 0.761 47 D CB 2.127 42.876 40.800 -0.086 0.000 1.569 47 D HN -0.197 nan 8.370 nan 0.000 0.477 48 T N 2.421 116.832 114.554 -0.238 0.000 2.771 48 T HA 0.534 4.885 4.350 0.000 0.000 0.281 48 T C 0.134 174.683 174.700 -0.251 0.000 0.982 48 T CA -0.503 61.442 62.100 -0.258 0.000 0.978 48 T CB 0.647 69.413 68.868 -0.170 0.000 0.930 48 T HN 0.124 nan 8.240 nan 0.000 0.447 49 L N 4.334 125.324 121.223 -0.388 0.000 2.265 49 L HA 0.501 4.841 4.340 0.000 0.000 0.289 49 L C 0.867 177.579 176.870 -0.264 0.000 1.033 49 L CA -0.854 53.683 54.840 -0.504 0.000 0.814 49 L CB 0.788 42.067 42.059 -1.299 0.000 1.203 49 L HN 0.697 nan 8.230 nan 0.000 0.423 50 T N -1.179 113.361 114.554 -0.023 0.000 2.918 50 T HA 0.809 5.159 4.350 0.000 0.000 0.286 50 T C 0.600 175.440 174.700 0.235 0.000 1.026 50 T CA 0.118 62.270 62.100 0.087 0.000 1.031 50 T CB 2.379 71.282 68.868 0.058 0.000 1.046 50 T HN 0.781 nan 8.240 nan 0.000 0.479 51 G N 0.700 109.609 108.800 0.182 0.000 3.758 51 G HA2 0.020 3.981 3.960 0.000 0.000 0.206 51 G HA3 0.020 3.981 3.960 0.000 0.000 0.206 51 G C -0.134 174.763 174.900 -0.004 0.000 0.946 51 G CA -0.600 44.562 45.100 0.103 0.000 0.885 51 G HN 0.879 nan 8.290 nan 0.000 0.392 52 H N 0.799 119.944 119.070 0.125 0.000 2.671 52 H HA 0.545 5.101 4.556 0.000 0.000 0.372 52 H C 0.441 175.784 175.328 0.024 0.000 1.227 52 H CA 0.827 56.909 56.048 0.056 0.000 1.426 52 H CB 1.092 30.872 29.762 0.030 0.000 1.480 52 H HN 0.262 nan 8.280 nan 0.000 0.611 53 E N 0.204 120.499 120.200 0.159 0.000 2.734 53 E HA 0.268 4.618 4.350 0.000 0.000 0.211 53 E C -0.068 176.583 176.600 0.086 0.000 0.991 53 E CA -0.302 56.153 56.400 0.090 0.000 1.065 53 E CB 1.235 30.977 29.700 0.069 0.000 1.047 53 E HN 0.721 nan 8.360 nan 0.000 0.470 54 G N 1.077 109.913 108.800 0.060 0.000 2.550 54 G HA2 0.331 4.291 3.960 0.000 0.000 0.293 54 G HA3 0.331 4.291 3.960 0.000 0.000 0.293 54 G C -3.100 171.676 174.900 -0.207 0.000 1.402 54 G CA -1.290 43.808 45.100 -0.003 0.000 0.784 54 G HN -0.257 nan 8.290 nan 0.000 0.482 55 P HA 0.227 nan 4.420 nan 0.000 0.265 55 P C -0.107 176.631 177.300 -0.937 0.000 1.187 55 P CA -0.143 62.535 63.100 -0.703 0.000 0.766 55 P CB 0.814 31.829 31.700 -1.142 0.000 0.820 56 V N 4.262 123.787 119.914 -0.648 0.000 2.364 56 V HA 0.135 4.255 4.120 0.000 0.000 0.272 56 V C 0.732 176.587 176.094 -0.398 0.000 1.036 56 V CA 0.026 61.977 62.300 -0.581 0.000 0.880 56 V CB 0.488 32.095 31.823 -0.360 0.000 0.991 56 V HN 0.728 nan 8.190 nan 0.000 0.460 57 W N 3.458 124.653 121.300 -0.174 0.000 2.525 57 W HA 0.236 4.896 4.660 0.000 0.000 0.288 57 W C 1.196 177.696 176.519 -0.033 0.000 1.200 57 W CA -0.298 56.954 57.345 -0.155 0.000 1.349 57 W CB 0.332 29.700 29.460 -0.153 0.000 1.102 57 W HN 0.394 nan 8.180 nan 0.000 0.558 58 R N -0.346 120.256 120.500 0.170 0.000 2.739 58 R HA 0.513 4.853 4.340 0.000 0.000 0.271 58 R C -1.141 175.194 176.300 0.059 0.000 1.010 58 R CA -0.767 55.404 56.100 0.118 0.000 0.897 58 R CB 2.547 32.904 30.300 0.095 0.000 1.236 58 R HN -0.259 nan 8.270 nan 0.000 0.466 59 V N -1.932 118.018 119.914 0.059 0.000 3.078 59 V HA 0.713 4.833 4.120 0.000 0.000 0.311 59 V C -1.313 174.818 176.094 0.063 0.000 1.138 59 V CA -0.858 61.454 62.300 0.021 0.000 1.007 59 V CB 2.400 34.178 31.823 -0.074 0.000 1.045 59 V HN 0.794 nan 8.190 nan 0.000 0.432 60 D N 0.710 121.162 120.400 0.086 0.000 2.947 60 D HA 0.549 5.189 4.640 0.000 0.000 0.224 60 D C -1.610 174.947 176.300 0.429 0.000 1.230 60 D CA -0.130 54.035 54.000 0.275 0.000 0.871 60 D CB 1.745 42.735 40.800 0.317 0.000 1.671 60 D HN 0.632 nan 8.370 nan 0.000 0.507 61 W N 2.595 124.141 121.300 0.410 0.000 2.316 61 W HA 0.673 5.334 4.660 0.000 0.000 0.321 61 W C 0.570 177.061 176.519 -0.047 0.000 1.203 61 W CA -0.690 56.798 57.345 0.238 0.000 1.214 61 W CB 1.169 30.717 29.460 0.147 0.000 1.169 61 W HN 0.423 nan 8.180 nan 0.000 0.561 62 A N 2.497 125.094 122.820 -0.371 0.000 2.286 62 A HA 0.213 4.533 4.320 0.000 0.000 0.286 62 A C -0.180 177.308 177.584 -0.160 0.000 1.097 62 A CA -0.541 50.985 52.037 -0.853 0.000 0.821 62 A CB 0.132 18.202 19.000 -1.550 0.000 1.076 62 A HN 0.698 nan 8.150 nan 0.000 0.490 63 H N 1.439 120.429 119.070 -0.134 0.000 3.001 63 H HA 0.049 4.605 4.556 0.000 0.000 0.334 63 H C -1.716 173.371 175.328 -0.403 0.000 1.034 63 H CA -0.918 54.959 56.048 -0.284 0.000 1.420 63 H CB 0.972 30.514 29.762 -0.368 0.000 1.405 63 H HN 0.250 nan 8.280 nan 0.000 0.593 64 P HA -0.169 nan 4.420 nan 0.000 0.219 64 P C 1.239 178.404 177.300 -0.226 0.000 1.146 64 P CA 1.874 64.718 63.100 -0.425 0.000 0.808 64 P CB 0.052 31.344 31.700 -0.680 0.000 0.779 65 K N -0.755 119.508 120.400 -0.227 0.000 2.362 65 K HA -0.076 4.244 4.320 0.000 0.000 0.200 65 K C 1.309 177.771 176.600 -0.230 0.000 1.046 65 K CA 1.189 57.309 56.287 -0.279 0.000 0.952 65 K CB -0.957 31.278 32.500 -0.442 0.000 0.753 65 K HN 0.180 nan 8.250 nan 0.000 0.466 66 F N 1.578 121.519 119.950 -0.014 0.000 2.797 66 F HA 0.196 4.723 4.527 0.000 0.000 0.302 66 F C 1.372 177.170 175.800 -0.005 0.000 1.130 66 F CA 0.075 58.067 58.000 -0.014 0.000 1.387 66 F CB 0.531 39.500 39.000 -0.052 0.000 1.107 66 F HN 0.377 nan 8.300 nan 0.000 0.577 67 G N 0.293 109.155 108.800 0.103 0.000 2.548 67 G HA2 -0.191 3.770 3.960 0.000 0.000 0.208 67 G HA3 -0.191 3.770 3.960 0.000 0.000 0.208 67 G C -0.540 174.395 174.900 0.059 0.000 1.308 67 G CA -0.709 44.432 45.100 0.069 0.000 0.924 67 G HN -0.038 nan 8.290 nan 0.000 0.540 68 T N 1.292 115.875 114.554 0.048 0.000 3.016 68 T HA 0.615 4.965 4.350 0.000 0.000 0.335 68 T C 0.189 174.964 174.700 0.125 0.000 1.176 68 T CA 0.151 62.316 62.100 0.108 0.000 0.987 68 T CB -0.086 68.802 68.868 0.032 0.000 1.073 68 T HN 0.571 nan 8.240 nan 0.000 0.547 69 I N 3.548 124.253 120.570 0.224 0.000 2.533 69 I HA 0.482 4.652 4.170 0.000 0.000 0.290 69 I C -1.040 175.229 176.117 0.255 0.000 1.056 69 I CA -1.099 60.292 61.300 0.152 0.000 1.057 69 I CB 2.266 40.192 38.000 -0.124 0.000 1.240 69 I HN 0.316 nan 8.210 nan 0.000 0.423 70 L N 6.036 127.467 121.223 0.345 0.000 2.342 70 L HA 0.901 5.241 4.340 0.000 0.000 0.271 70 L C -0.543 176.593 176.870 0.443 0.000 1.008 70 L CA -0.153 54.803 54.840 0.193 0.000 0.818 70 L CB 1.793 43.746 42.059 -0.177 0.000 1.296 70 L HN 0.687 nan 8.230 nan 0.000 0.427 71 A N 2.321 125.389 122.820 0.412 0.000 2.350 71 A HA 0.857 5.178 4.320 0.000 0.000 0.324 71 A C -0.909 176.784 177.584 0.181 0.000 1.118 71 A CA -0.155 52.032 52.037 0.249 0.000 0.783 71 A CB 1.274 20.226 19.000 -0.079 0.000 1.236 71 A HN 0.795 nan 8.150 nan 0.000 0.457 72 S N 0.028 115.883 115.700 0.257 0.000 2.548 72 S HA 0.749 5.219 4.470 0.000 0.000 0.286 72 S C -0.242 174.458 174.600 0.166 0.000 1.098 72 S CA -0.400 57.935 58.200 0.226 0.000 0.930 72 S CB 0.717 64.164 63.200 0.411 0.000 1.070 72 S HN 1.815 nan 8.310 nan 0.000 0.480 73 C N 0.128 119.436 119.300 0.015 0.000 2.779 73 C HA 1.002 5.462 4.460 0.000 0.000 0.314 73 C C -0.105 174.752 174.990 -0.221 0.000 1.231 73 C CA -0.559 58.449 59.018 -0.016 0.000 1.652 73 C CB 0.873 28.628 27.740 0.025 0.000 2.198 73 C HN 1.203 nan 8.230 nan 0.000 0.483 74 S N -0.235 115.357 115.700 -0.180 0.000 2.550 74 S HA 0.425 4.895 4.470 0.000 0.000 0.270 74 S C -0.019 174.536 174.600 -0.075 0.000 1.145 74 S CA -0.382 57.605 58.200 -0.355 0.000 0.852 74 S CB 0.970 63.839 63.200 -0.552 0.000 1.119 74 S HN 1.233 nan 8.310 nan 0.000 0.465 75 Y N 2.908 123.017 120.300 -0.319 0.000 2.173 75 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 75 Y C 1.808 177.729 175.900 0.034 0.000 1.192 75 Y CA 3.132 61.254 58.100 0.037 0.000 1.176 75 Y CB -0.285 38.125 38.460 -0.083 0.000 0.969 75 Y HN 0.893 nan 8.280 nan 0.000 0.519 76 D N -1.306 119.114 120.400 0.034 0.000 2.392 76 D HA 0.005 4.645 4.640 0.000 0.000 0.228 76 D C 1.838 178.126 176.300 -0.019 0.000 1.003 76 D CA 1.069 55.078 54.000 0.015 0.000 0.917 76 D CB -0.816 40.044 40.800 0.100 0.000 0.890 76 D HN 0.503 nan 8.370 nan 0.000 0.532 77 G N -0.414 108.373 108.800 -0.022 0.000 2.176 77 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 77 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 77 G C 0.155 175.073 174.900 0.029 0.000 0.979 77 G CA 0.284 45.376 45.100 -0.013 0.000 0.641 77 G HN 0.514 nan 8.290 nan 0.000 0.530 78 K N -0.287 120.159 120.400 0.077 0.000 2.156 78 K HA 0.686 5.007 4.320 0.000 0.000 0.250 78 K C -0.398 176.305 176.600 0.171 0.000 0.955 78 K CA -0.839 55.499 56.287 0.085 0.000 0.855 78 K CB 2.720 35.249 32.500 0.048 0.000 1.101 78 K HN 0.003 nan 8.250 nan 0.000 0.434 79 V N 3.975 123.969 119.914 0.133 0.000 2.417 79 V HA 0.354 4.474 4.120 0.000 0.000 0.291 79 V C -0.438 175.695 176.094 0.066 0.000 1.024 79 V CA -0.779 61.615 62.300 0.157 0.000 0.861 79 V CB 1.131 33.044 31.823 0.149 0.000 0.985 79 V HN 0.544 nan 8.190 nan 0.000 0.436 80 L N 5.990 127.255 121.223 0.071 0.000 2.334 80 L HA 0.656 4.996 4.340 0.000 0.000 0.276 80 L C -0.699 175.985 176.870 -0.309 0.000 1.014 80 L CA -0.571 54.113 54.840 -0.260 0.000 0.815 80 L CB 2.078 43.830 42.059 -0.512 0.000 1.268 80 L HN 0.460 nan 8.230 nan 0.000 0.428 81 I N 1.115 121.375 120.570 -0.517 0.000 2.436 81 I HA 0.350 4.520 4.170 0.000 0.000 0.289 81 I C -1.280 174.596 176.117 -0.401 0.000 1.010 81 I CA -0.294 60.821 61.300 -0.309 0.000 1.098 81 I CB 1.529 39.402 38.000 -0.211 0.000 1.266 81 I HN 0.440 nan 8.210 nan 0.000 0.434 82 W N 5.530 126.889 121.300 0.099 0.000 2.736 82 W HA 0.668 5.328 4.660 0.000 0.000 0.335 82 W C -0.364 176.302 176.519 0.245 0.000 1.059 82 W CA -0.810 56.667 57.345 0.219 0.000 1.226 82 W CB 1.214 30.871 29.460 0.328 0.000 1.416 82 W HN 0.204 nan 8.180 nan 0.000 0.505 83 K N 1.653 122.258 120.400 0.342 0.000 2.371 83 K HA 0.358 4.679 4.320 0.000 0.000 0.251 83 K C -1.116 175.253 176.600 -0.385 0.000 0.934 83 K CA -0.672 55.611 56.287 -0.006 0.000 0.798 83 K CB 2.234 34.753 32.500 0.031 0.000 1.204 83 K HN 0.646 nan 8.250 nan 0.000 0.427 84 E N 2.928 122.660 120.200 -0.780 0.000 2.134 84 E HA 0.125 4.475 4.350 0.000 0.000 0.278 84 E C -1.501 174.863 176.600 -0.393 0.000 0.959 84 E CA -0.399 55.427 56.400 -0.958 0.000 0.783 84 E CB 1.414 30.334 29.700 -1.300 0.000 1.095 84 E HN 0.554 nan 8.360 nan 0.000 0.399 85 E N 4.168 124.215 120.200 -0.255 0.000 2.256 85 E HA 0.203 4.553 4.350 0.000 0.000 0.268 85 E C -0.795 175.754 176.600 -0.086 0.000 0.877 85 E CA -0.556 55.770 56.400 -0.122 0.000 0.757 85 E CB 0.759 30.423 29.700 -0.060 0.000 1.183 85 E HN 0.596 nan 8.360 nan 0.000 0.418 86 N N 3.407 122.071 118.700 -0.060 0.000 2.716 86 N HA -0.285 4.456 4.740 0.000 0.000 0.250 86 N C 0.580 176.072 175.510 -0.030 0.000 1.033 86 N CA 1.392 54.422 53.050 -0.034 0.000 0.727 86 N CB -0.950 37.527 38.487 -0.017 0.000 0.950 86 N HN 0.994 nan 8.380 nan 0.000 0.541 87 G N -0.913 107.857 108.800 -0.051 0.000 2.284 87 G HA2 -0.345 3.615 3.960 0.000 0.000 0.247 87 G HA3 -0.345 3.615 3.960 0.000 0.000 0.247 87 G C 0.181 175.081 174.900 -0.000 0.000 1.012 87 G CA 0.586 45.677 45.100 -0.014 0.000 0.618 87 G HN 0.502 nan 8.290 nan 0.000 0.521 88 R N -0.652 119.833 120.500 -0.025 0.000 2.474 88 R HA 0.535 4.876 4.340 0.000 0.000 0.295 88 R C -0.595 175.692 176.300 -0.021 0.000 0.980 88 R CA -0.696 55.431 56.100 0.045 0.000 0.934 88 R CB 0.909 31.245 30.300 0.061 0.000 1.101 88 R HN 0.205 nan 8.270 nan 0.000 0.469 89 W N 0.888 122.229 121.300 0.067 0.000 2.375 89 W HA 0.375 5.035 4.660 0.000 0.000 0.336 89 W C 0.309 176.910 176.519 0.136 0.000 1.160 89 W CA 0.265 57.670 57.345 0.100 0.000 1.266 89 W CB 1.542 31.037 29.460 0.059 0.000 1.195 89 W HN 0.606 nan 8.180 nan 0.000 0.599 90 S N 0.437 116.412 115.700 0.458 0.000 2.611 90 S HA 0.305 4.775 4.470 0.000 0.000 0.268 90 S C -1.385 173.479 174.600 0.441 0.000 1.156 90 S CA -1.248 57.186 58.200 0.390 0.000 0.817 90 S CB 1.603 64.928 63.200 0.209 0.000 1.122 90 S HN 0.551 nan 8.310 nan 0.000 0.466 91 Q N 0.639 120.597 119.800 0.263 0.000 2.256 91 Q HA 0.558 4.898 4.340 0.000 0.000 0.254 91 Q C 0.289 176.259 176.000 -0.049 0.000 0.916 91 Q CA -0.564 55.198 55.803 -0.069 0.000 0.932 91 Q CB 0.702 29.239 28.738 -0.335 0.000 1.207 91 Q HN 0.826 nan 8.270 nan 0.000 0.426 92 I N -0.053 120.474 120.570 -0.072 0.000 4.288 92 I HA 0.625 4.795 4.170 0.000 0.000 0.331 92 I C 0.097 176.257 176.117 0.072 0.000 1.322 92 I CA -0.457 60.874 61.300 0.052 0.000 1.149 92 I CB 0.898 39.003 38.000 0.175 0.000 1.112 92 I HN 0.403 nan 8.210 nan 0.000 0.403 93 A N 0.688 123.478 122.820 -0.050 0.000 2.608 93 A HA 0.782 5.103 4.320 0.000 0.000 0.292 93 A C -1.457 176.060 177.584 -0.112 0.000 1.066 93 A CA -0.473 51.565 52.037 0.002 0.000 0.676 93 A CB 1.856 20.965 19.000 0.182 0.000 1.277 93 A HN -0.057 nan 8.150 nan 0.000 0.413 94 V N 1.506 121.390 119.914 -0.050 0.000 2.623 94 V HA 0.439 4.559 4.120 0.000 0.000 0.304 94 V C -1.060 175.056 176.094 0.037 0.000 1.054 94 V CA -0.373 61.889 62.300 -0.064 0.000 0.882 94 V CB 1.746 33.511 31.823 -0.096 0.000 1.002 94 V HN 1.016 nan 8.190 nan 0.000 0.424 95 H N 3.966 122.999 119.070 -0.061 0.000 2.661 95 H HA 0.738 5.294 4.556 0.000 0.000 0.290 95 H C -0.007 175.305 175.328 -0.025 0.000 1.082 95 H CA -0.066 55.959 56.048 -0.037 0.000 1.234 95 H CB 1.218 30.960 29.762 -0.033 0.000 1.387 95 H HN 0.819 nan 8.280 nan 0.000 0.476 96 A N 5.049 127.717 122.820 -0.254 0.000 2.802 96 A HA 0.414 4.734 4.320 0.000 0.000 0.344 96 A C 0.594 178.001 177.584 -0.295 0.000 1.215 96 A CA -0.011 51.888 52.037 -0.229 0.000 0.821 96 A CB -0.379 18.549 19.000 -0.119 0.000 1.099 96 A HN 0.675 nan 8.150 nan 0.000 0.479 97 V N -1.620 118.022 119.914 -0.452 0.000 3.572 97 V HA 0.301 4.421 4.120 0.000 0.000 0.260 97 V C 0.510 176.361 176.094 -0.405 0.000 1.324 97 V CA 0.474 62.510 62.300 -0.440 0.000 1.068 97 V CB -1.143 30.343 31.823 -0.563 0.000 0.837 97 V HN 0.623 nan 8.190 nan 0.000 0.450 98 H N 1.612 120.569 119.070 -0.189 0.000 2.505 98 H HA 0.622 5.178 4.556 0.000 0.000 0.351 98 H C 1.113 176.375 175.328 -0.110 0.000 1.151 98 H CA 0.618 56.587 56.048 -0.131 0.000 1.339 98 H CB 1.670 31.360 29.762 -0.121 0.000 1.483 98 H HN 0.359 nan 8.280 nan 0.000 0.558 99 S N 0.580 116.299 115.700 0.033 0.000 2.574 99 S HA 0.638 5.109 4.470 0.000 0.000 0.242 99 S C 0.277 174.854 174.600 -0.038 0.000 0.982 99 S CA 0.021 58.209 58.200 -0.020 0.000 0.977 99 S CB 0.136 63.318 63.200 -0.029 0.000 0.814 99 S HN 0.731 nan 8.310 nan 0.000 0.464 100 A N 0.693 123.488 122.820 -0.041 0.000 2.536 100 A HA 0.772 5.092 4.320 0.000 0.000 0.293 100 A C -0.227 177.283 177.584 -0.123 0.000 1.119 100 A CA -0.485 51.488 52.037 -0.107 0.000 0.654 100 A CB 0.242 19.191 19.000 -0.085 0.000 1.291 100 A HN 0.444 nan 8.150 nan 0.000 0.439 101 S N -0.431 115.164 115.700 -0.174 0.000 2.573 101 S HA 0.254 4.724 4.470 0.000 0.000 0.297 101 S C -0.026 174.547 174.600 -0.046 0.000 1.280 101 S CA 0.030 58.189 58.200 -0.068 0.000 1.061 101 S CB -0.336 62.932 63.200 0.112 0.000 0.812 101 S HN 1.237 nan 8.310 nan 0.000 0.500 102 V N 7.147 127.065 119.914 0.006 0.000 2.368 102 V HA 0.226 4.346 4.120 0.000 0.000 0.266 102 V C 0.906 177.033 176.094 0.055 0.000 1.045 102 V CA -0.572 61.693 62.300 -0.059 0.000 0.899 102 V CB 0.977 32.775 31.823 -0.042 0.000 1.006 102 V HN 0.878 nan 8.190 nan 0.000 0.470 103 N N 2.558 121.210 118.700 -0.079 0.000 2.395 103 N HA 0.018 4.758 4.740 0.000 0.000 0.175 103 N C 0.661 176.107 175.510 -0.107 0.000 1.029 103 N CA 0.595 53.571 53.050 -0.122 0.000 0.897 103 N CB 0.543 38.871 38.487 -0.266 0.000 0.991 103 N HN 0.741 nan 8.380 nan 0.000 0.441 104 S N -0.928 114.695 115.700 -0.127 0.000 2.556 104 S HA 0.610 5.080 4.470 0.000 0.000 0.271 104 S C -1.098 173.427 174.600 -0.125 0.000 1.135 104 S CA -0.785 57.348 58.200 -0.111 0.000 0.858 104 S CB 2.453 65.564 63.200 -0.150 0.000 1.114 104 S HN -0.132 nan 8.310 nan 0.000 0.468 105 V N 1.573 121.430 119.914 -0.095 0.000 2.808 105 V HA 0.806 4.926 4.120 0.000 0.000 0.308 105 V C -1.680 174.349 176.094 -0.108 0.000 1.099 105 V CA -0.135 62.082 62.300 -0.138 0.000 0.920 105 V CB 1.802 33.545 31.823 -0.135 0.000 1.014 105 V HN 1.168 nan 8.190 nan 0.000 0.425 106 Q N 5.069 124.797 119.800 -0.120 0.000 2.281 106 Q HA 0.363 4.703 4.340 0.000 0.000 0.263 106 Q C -1.964 174.154 176.000 0.196 0.000 0.989 106 Q CA -0.611 55.233 55.803 0.068 0.000 0.852 106 Q CB 1.630 30.467 28.738 0.165 0.000 1.337 106 Q HN 0.790 nan 8.270 nan 0.000 0.418 107 W N 2.292 123.758 121.300 0.277 0.000 2.210 107 W HA 0.448 5.108 4.660 0.000 0.000 0.330 107 W C 0.718 177.264 176.519 0.044 0.000 1.334 107 W CA -0.083 57.386 57.345 0.207 0.000 1.227 107 W CB 0.620 30.190 29.460 0.184 0.000 1.178 107 W HN 0.667 nan 8.180 nan 0.000 0.560 108 A N 5.160 127.893 122.820 -0.146 0.000 2.346 108 A HA 0.444 4.764 4.320 0.000 0.000 0.252 108 A C -2.120 175.126 177.584 -0.564 0.000 1.089 108 A CA -1.352 49.960 52.037 -1.208 0.000 0.797 108 A CB -0.529 17.466 19.000 -1.675 0.000 1.047 108 A HN 0.445 nan 8.150 nan 0.000 0.494 109 P HA -0.056 nan 4.420 nan 0.000 0.263 109 P C 0.187 177.187 177.300 -0.499 0.000 1.168 109 P CA 0.942 63.688 63.100 -0.591 0.000 0.759 109 P CB 0.141 31.303 31.700 -0.897 0.000 0.782 110 H N 0.939 119.875 119.070 -0.223 0.000 2.545 110 H HA -0.096 4.460 4.556 0.000 0.000 0.282 110 H C 1.139 176.426 175.328 -0.069 0.000 1.020 110 H CA 1.304 57.286 56.048 -0.111 0.000 1.243 110 H CB -0.486 28.961 29.762 -0.525 0.000 1.377 110 H HN 0.353 nan 8.280 nan 0.000 0.581 111 E N 0.444 120.346 120.200 -0.497 0.000 2.160 111 E HA -0.158 4.192 4.350 0.000 0.000 0.195 111 E C 0.713 177.387 176.600 0.124 0.000 0.991 111 E CA 1.099 57.390 56.400 -0.182 0.000 0.810 111 E CB -0.254 29.316 29.700 -0.216 0.000 0.742 111 E HN 0.674 nan 8.360 nan 0.000 0.466 112 Y N -0.364 119.872 120.300 -0.106 0.000 2.490 112 Y HA 0.348 4.898 4.550 0.000 0.000 0.281 112 Y C 1.368 177.239 175.900 -0.049 0.000 1.174 112 Y CA 0.277 58.315 58.100 -0.104 0.000 1.295 112 Y CB -0.584 37.751 38.460 -0.208 0.000 1.062 112 Y HN -0.002 nan 8.280 nan 0.000 0.522 113 G N 0.582 109.490 108.800 0.179 0.000 2.796 113 G HA2 -0.188 3.772 3.960 0.000 0.000 0.571 113 G HA3 -0.188 3.772 3.960 0.000 0.000 0.571 113 G C -2.896 171.901 174.900 -0.171 0.000 1.370 113 G CA -1.308 43.824 45.100 0.053 0.000 0.856 113 G HN 0.006 nan 8.290 nan 0.000 0.538 114 P HA 0.446 nan 4.420 nan 0.000 0.263 114 P C -0.402 176.986 177.300 0.147 0.000 1.276 114 P CA 0.169 63.062 63.100 -0.345 0.000 0.986 114 P CB 0.554 32.022 31.700 -0.387 0.000 1.105 115 L N 4.587 125.964 121.223 0.257 0.000 2.422 115 L HA 0.505 4.845 4.340 0.000 0.000 0.264 115 L C -1.453 175.517 176.870 0.167 0.000 0.984 115 L CA -0.716 54.224 54.840 0.168 0.000 0.819 115 L CB 1.832 43.955 42.059 0.107 0.000 1.330 115 L HN 0.110 nan 8.230 nan 0.000 0.410 116 L N 4.504 125.754 121.223 0.044 0.000 2.346 116 L HA 0.596 4.937 4.340 0.000 0.000 0.274 116 L C -1.111 175.785 176.870 0.042 0.000 1.007 116 L CA -0.827 53.955 54.840 -0.097 0.000 0.818 116 L CB 1.935 43.732 42.059 -0.437 0.000 1.284 116 L HN 0.477 nan 8.230 nan 0.000 0.424 117 L N 3.793 125.018 121.223 0.004 0.000 2.305 117 L HA 0.677 5.017 4.340 0.000 0.000 0.284 117 L C -0.871 175.764 176.870 -0.392 0.000 1.013 117 L CA -0.223 54.366 54.840 -0.419 0.000 0.819 117 L CB 1.690 43.133 42.059 -1.027 0.000 1.227 117 L HN 0.279 nan 8.230 nan 0.000 0.417 118 V N 4.523 124.215 119.914 -0.370 0.000 2.588 118 V HA 0.909 5.029 4.120 0.000 0.000 0.304 118 V C -0.249 175.652 176.094 -0.322 0.000 1.042 118 V CA -0.381 61.771 62.300 -0.246 0.000 0.877 118 V CB 1.564 33.372 31.823 -0.025 0.000 0.996 118 V HN 0.962 nan 8.190 nan 0.000 0.425 119 A N 3.058 125.671 122.820 -0.345 0.000 2.371 119 A HA 0.926 5.246 4.320 0.000 0.000 0.311 119 A C -0.474 176.859 177.584 -0.418 0.000 1.068 119 A CA -0.493 51.315 52.037 -0.381 0.000 0.744 119 A CB 2.015 20.815 19.000 -0.333 0.000 1.239 119 A HN 0.866 nan 8.150 nan 0.000 0.435 120 S N 0.631 116.058 115.700 -0.455 0.000 2.569 120 S HA 0.507 4.977 4.470 0.000 0.000 0.280 120 S C 0.800 175.244 174.600 -0.260 0.000 1.111 120 S CA 0.031 57.981 58.200 -0.417 0.000 0.887 120 S CB 1.738 64.528 63.200 -0.683 0.000 1.095 120 S HN 0.728 nan 8.310 nan 0.000 0.476 121 S N 1.612 117.195 115.700 -0.195 0.000 2.507 121 S HA -0.081 4.389 4.470 0.000 0.000 0.235 121 S C 1.122 175.654 174.600 -0.112 0.000 0.988 121 S CA 1.301 59.409 58.200 -0.152 0.000 0.944 121 S CB -0.468 62.676 63.200 -0.094 0.000 0.762 121 S HN 0.868 nan 8.310 nan 0.000 0.526 122 D N 0.580 120.928 120.400 -0.086 0.000 2.378 122 D HA 0.131 4.771 4.640 0.000 0.000 0.227 122 D C 1.293 177.575 176.300 -0.030 0.000 1.012 122 D CA 0.788 54.768 54.000 -0.034 0.000 0.905 122 D CB -0.713 40.100 40.800 0.021 0.000 0.895 122 D HN 0.359 nan 8.370 nan 0.000 0.532 123 G N -0.463 108.298 108.800 -0.064 0.000 2.195 123 G HA2 -0.291 3.669 3.960 0.000 0.000 0.246 123 G HA3 -0.291 3.669 3.960 0.000 0.000 0.246 123 G C 0.264 175.150 174.900 -0.023 0.000 0.984 123 G CA 0.282 45.356 45.100 -0.044 0.000 0.633 123 G HN 0.526 nan 8.290 nan 0.000 0.525 124 K N -0.586 119.808 120.400 -0.010 0.000 2.168 124 K HA 0.799 5.119 4.320 0.000 0.000 0.239 124 K C -0.530 176.050 176.600 -0.033 0.000 0.999 124 K CA -0.840 55.458 56.287 0.019 0.000 0.900 124 K CB 2.622 35.190 32.500 0.114 0.000 1.111 124 K HN 0.063 nan 8.250 nan 0.000 0.452 125 V N 1.194 121.078 119.914 -0.050 0.000 2.709 125 V HA 0.349 4.469 4.120 0.000 0.000 0.308 125 V C -0.959 175.103 176.094 -0.053 0.000 1.062 125 V CA -0.637 61.572 62.300 -0.152 0.000 0.901 125 V CB 1.994 33.590 31.823 -0.378 0.000 1.003 125 V HN 0.987 nan 8.190 nan 0.000 0.425 126 S N 3.491 119.194 115.700 0.006 0.000 2.566 126 S HA 0.903 5.373 4.470 0.000 0.000 0.298 126 S C -1.137 173.394 174.600 -0.115 0.000 1.083 126 S CA -0.795 57.428 58.200 0.038 0.000 0.978 126 S CB 2.151 65.514 63.200 0.272 0.000 1.073 126 S HN 0.473 nan 8.310 nan 0.000 0.491 127 V N 1.648 121.518 119.914 -0.074 0.000 2.525 127 V HA 0.782 4.902 4.120 0.000 0.000 0.299 127 V C -0.814 175.262 176.094 -0.030 0.000 1.034 127 V CA -0.584 61.680 62.300 -0.059 0.000 0.863 127 V CB 1.336 33.190 31.823 0.053 0.000 0.999 127 V HN 0.890 nan 8.190 nan 0.000 0.423 128 V N 4.376 124.214 119.914 -0.126 0.000 2.971 128 V HA 0.609 4.729 4.120 0.000 0.000 0.309 128 V C -0.325 175.733 176.094 -0.060 0.000 1.130 128 V CA -0.387 61.832 62.300 -0.135 0.000 0.964 128 V CB 2.545 34.146 31.823 -0.370 0.000 1.029 128 V HN 0.978 nan 8.190 nan 0.000 0.427 129 E N 3.491 123.692 120.200 0.002 0.000 2.371 129 E HA 0.374 4.724 4.350 0.000 0.000 0.257 129 E C -1.356 175.313 176.600 0.115 0.000 1.134 129 E CA -0.204 56.225 56.400 0.048 0.000 0.919 129 E CB 1.458 31.166 29.700 0.013 0.000 1.025 129 E HN 0.555 nan 8.360 nan 0.000 0.438 130 F N 0.993 120.955 119.950 0.020 0.000 2.477 130 F HA 0.431 4.959 4.527 0.000 0.000 0.335 130 F C -0.997 174.801 175.800 -0.003 0.000 1.130 130 F CA -0.562 57.464 58.000 0.043 0.000 0.948 130 F CB 0.728 39.837 39.000 0.181 0.000 1.154 130 F HN 0.182 nan 8.300 nan 0.000 0.439 131 K N 5.066 124.969 120.400 -0.828 0.000 2.502 131 K HA 0.306 4.626 4.320 0.000 0.000 0.257 131 K C -0.635 175.525 176.600 -0.734 0.000 0.938 131 K CA -0.834 55.018 56.287 -0.725 0.000 0.819 131 K CB 2.569 34.879 32.500 -0.317 0.000 1.333 131 K HN 0.644 nan 8.250 nan 0.000 0.434 132 E N 0.533 120.420 120.200 -0.521 0.000 2.526 132 E HA -0.034 4.316 4.350 0.000 0.000 0.208 132 E C 0.147 176.654 176.600 -0.155 0.000 0.997 132 E CA 0.136 56.373 56.400 -0.273 0.000 0.961 132 E CB 0.252 29.855 29.700 -0.163 0.000 1.030 132 E HN 0.506 nan 8.360 nan 0.000 0.483 133 N N 0.192 118.797 118.700 -0.158 0.000 2.234 133 N HA 0.184 4.924 4.740 0.000 0.000 0.227 133 N C 0.140 175.598 175.510 -0.086 0.000 1.151 133 N CA 0.028 53.020 53.050 -0.097 0.000 0.865 133 N CB 1.387 39.827 38.487 -0.078 0.000 1.066 133 N HN 0.066 nan 8.380 nan 0.000 0.515 134 G N -1.315 107.424 108.800 -0.102 0.000 2.430 134 G HA2 0.393 4.353 3.960 0.000 0.000 0.300 134 G HA3 0.393 4.353 3.960 0.000 0.000 0.300 134 G C -1.775 173.079 174.900 -0.076 0.000 1.330 134 G CA -0.765 44.288 45.100 -0.078 0.000 0.813 134 G HN -0.028 nan 8.290 nan 0.000 0.487 135 T N 1.342 115.865 114.554 -0.052 0.000 2.767 135 T HA 0.579 4.929 4.350 0.000 0.000 0.288 135 T C 0.812 175.494 174.700 -0.031 0.000 0.963 135 T CA 0.195 62.273 62.100 -0.037 0.000 1.019 135 T CB 1.050 69.904 68.868 -0.023 0.000 0.923 135 T HN 0.948 nan 8.240 nan 0.000 0.468 136 T N -0.149 114.391 114.554 -0.023 0.000 2.881 136 T HA 0.721 5.071 4.350 0.000 0.000 0.278 136 T C -0.133 174.573 174.700 0.011 0.000 0.982 136 T CA -0.857 61.239 62.100 -0.007 0.000 0.989 136 T CB 1.131 70.001 68.868 0.003 0.000 1.058 136 T HN 0.687 nan 8.240 nan 0.000 0.529 137 S N 0.439 116.153 115.700 0.023 0.000 2.605 137 S HA 0.502 4.973 4.470 0.000 0.000 0.279 137 S C -3.307 171.324 174.600 0.052 0.000 1.166 137 S CA -1.156 57.065 58.200 0.036 0.000 0.975 137 S CB 1.186 64.404 63.200 0.029 0.000 1.111 137 S HN 0.847 nan 8.310 nan 0.000 0.465 138 P HA 0.484 nan 4.420 nan 0.000 0.279 138 P C -0.817 176.533 177.300 0.083 0.000 1.239 138 P CA -0.454 62.701 63.100 0.091 0.000 0.789 138 P CB 0.643 32.447 31.700 0.172 0.000 0.933 139 I N 3.331 123.962 120.570 0.102 0.000 2.336 139 I HA 0.362 4.532 4.170 0.000 0.000 0.292 139 I C 0.281 176.444 176.117 0.076 0.000 0.991 139 I CA -0.713 60.660 61.300 0.122 0.000 1.227 139 I CB 0.936 39.077 38.000 0.235 0.000 1.366 139 I HN 0.136 nan 8.210 nan 0.000 0.466 140 I N 7.752 128.347 120.570 0.041 0.000 2.418 140 I HA 0.470 4.641 4.170 0.000 0.000 0.287 140 I C -0.399 175.712 176.117 -0.010 0.000 1.008 140 I CA -0.649 60.646 61.300 -0.008 0.000 1.104 140 I CB 1.752 39.713 38.000 -0.064 0.000 1.264 140 I HN 0.465 nan 8.210 nan 0.000 0.438 141 I N 1.958 122.501 120.570 -0.046 0.000 2.569 141 I HA 0.536 4.706 4.170 0.000 0.000 0.296 141 I C -0.957 175.099 176.117 -0.102 0.000 1.028 141 I CA -0.691 60.564 61.300 -0.075 0.000 1.082 141 I CB 2.271 40.180 38.000 -0.151 0.000 1.264 141 I HN 0.375 nan 8.210 nan 0.000 0.429 142 D N 5.416 125.786 120.400 -0.050 0.000 2.338 142 D HA 0.293 4.933 4.640 0.000 0.000 0.255 142 D C 0.560 176.846 176.300 -0.023 0.000 1.237 142 D CA 0.111 54.097 54.000 -0.024 0.000 0.883 142 D CB 2.185 42.992 40.800 0.012 0.000 1.087 142 D HN 0.781 nan 8.370 nan 0.000 0.485 143 A N 3.831 126.627 122.820 -0.040 0.000 1.944 143 A HA 0.071 4.392 4.320 0.000 0.000 0.209 143 A C 0.679 178.275 177.584 0.020 0.000 1.328 143 A CA 0.502 52.546 52.037 0.012 0.000 0.693 143 A CB 0.399 19.372 19.000 -0.045 0.000 0.994 143 A HN 0.594 nan 8.150 nan 0.000 0.485 144 H N -2.675 116.401 119.070 0.011 0.000 2.821 144 H HA 0.536 5.092 4.556 0.000 0.000 0.373 144 H C 1.001 176.291 175.328 -0.065 0.000 1.165 144 H CA -0.193 55.841 56.048 -0.023 0.000 1.154 144 H CB 2.154 31.865 29.762 -0.086 0.000 1.765 144 H HN 0.304 nan 8.280 nan 0.000 0.549 145 A N 2.092 124.935 122.820 0.039 0.000 1.824 145 A HA -0.115 4.206 4.320 0.000 0.000 0.215 145 A C 1.997 179.553 177.584 -0.047 0.000 1.209 145 A CA 1.462 53.492 52.037 -0.011 0.000 0.614 145 A CB -0.709 18.280 19.000 -0.018 0.000 0.852 145 A HN 0.664 nan 8.150 nan 0.000 0.447 146 I N -1.054 119.455 120.570 -0.102 0.000 2.928 146 I HA 0.231 4.401 4.170 0.000 0.000 0.266 146 I C 1.117 177.097 176.117 -0.230 0.000 1.234 146 I CA 0.806 62.014 61.300 -0.153 0.000 1.483 146 I CB -0.184 37.696 38.000 -0.200 0.000 1.097 146 I HN 0.565 nan 8.210 nan 0.000 0.455 147 G N -0.139 108.509 108.800 -0.254 0.000 2.350 147 G HA2 0.241 4.201 3.960 0.000 0.000 0.305 147 G HA3 0.241 4.201 3.960 0.000 0.000 0.305 147 G C -1.537 173.155 174.900 -0.348 0.000 1.479 147 G CA -0.892 44.044 45.100 -0.273 0.000 0.949 147 G HN -0.249 nan 8.290 nan 0.000 0.651 148 V N 1.373 121.098 119.914 -0.315 0.000 2.384 148 V HA 0.408 4.528 4.120 0.000 0.000 0.287 148 V C 0.224 176.095 176.094 -0.372 0.000 1.020 148 V CA -0.898 61.171 62.300 -0.385 0.000 0.850 148 V CB 1.660 33.313 31.823 -0.283 0.000 0.987 148 V HN 0.696 nan 8.190 nan 0.000 0.436 149 N N 2.067 120.525 118.700 -0.403 0.000 2.299 149 N HA 0.121 4.861 4.740 0.000 0.000 0.187 149 N C 0.336 175.652 175.510 -0.323 0.000 1.099 149 N CA 0.357 53.197 53.050 -0.351 0.000 0.867 149 N CB 1.064 39.349 38.487 -0.337 0.000 0.974 149 N HN 0.677 nan 8.380 nan 0.000 0.477 150 S N -0.752 114.768 115.700 -0.300 0.000 2.606 150 S HA 0.656 5.127 4.470 0.000 0.000 0.290 150 S C -2.133 172.341 174.600 -0.211 0.000 1.103 150 S CA -0.609 57.447 58.200 -0.240 0.000 0.870 150 S CB 0.841 63.910 63.200 -0.217 0.000 1.077 150 S HN 0.187 nan 8.310 nan 0.000 0.448 151 A N 2.141 124.838 122.820 -0.205 0.000 2.488 151 A HA 0.878 5.199 4.320 0.000 0.000 0.298 151 A C -0.644 176.816 177.584 -0.208 0.000 1.044 151 A CA -0.251 51.649 52.037 -0.228 0.000 0.693 151 A CB 1.762 20.488 19.000 -0.456 0.000 1.272 151 A HN 1.461 nan 8.150 nan 0.000 0.402 152 S N 1.289 116.944 115.700 -0.075 0.000 2.575 152 S HA 0.657 5.127 4.470 0.000 0.000 0.278 152 S C -1.370 173.321 174.600 0.152 0.000 1.139 152 S CA -0.412 57.824 58.200 0.059 0.000 0.954 152 S CB 0.450 63.788 63.200 0.230 0.000 1.054 152 S HN 0.631 nan 8.310 nan 0.000 0.483 153 W N 3.289 124.696 121.300 0.178 0.000 2.190 153 W HA 0.535 5.196 4.660 0.000 0.000 0.330 153 W C 0.871 177.369 176.519 -0.036 0.000 1.299 153 W CA -0.161 57.267 57.345 0.137 0.000 1.215 153 W CB 0.500 30.009 29.460 0.082 0.000 1.147 153 W HN 0.855 nan 8.180 nan 0.000 0.563 154 A N 4.727 127.462 122.820 -0.142 0.000 2.304 154 A HA 0.562 4.883 4.320 0.000 0.000 0.271 154 A C -2.216 175.143 177.584 -0.375 0.000 1.091 154 A CA -1.468 49.927 52.037 -1.069 0.000 0.812 154 A CB -0.297 17.537 19.000 -1.944 0.000 1.056 154 A HN 0.405 nan 8.150 nan 0.000 0.489 155 P HA 0.268 nan 4.420 nan 0.000 0.269 155 P C -0.278 176.973 177.300 -0.081 0.000 1.209 155 P CA 0.165 63.189 63.100 -0.128 0.000 0.776 155 P CB 0.443 32.120 31.700 -0.038 0.000 0.876 156 A N 2.467 125.222 122.820 -0.109 0.000 2.548 156 A HA 0.435 4.755 4.320 0.000 0.000 0.247 156 A C 0.573 178.175 177.584 0.030 0.000 1.067 156 A CA 0.689 52.719 52.037 -0.011 0.000 0.757 156 A CB -0.943 17.978 19.000 -0.133 0.000 0.996 156 A HN 0.633 nan 8.150 nan 0.000 0.504 157 T N 0.147 114.749 114.554 0.080 0.000 2.900 157 T HA 0.656 5.006 4.350 0.000 0.000 0.303 157 T C -0.547 174.195 174.700 0.070 0.000 1.142 157 T CA -0.841 61.298 62.100 0.066 0.000 1.007 157 T CB 1.011 69.922 68.868 0.072 0.000 1.156 157 T HN 0.343 nan 8.240 nan 0.000 0.490 158 I N 2.428 123.030 120.570 0.053 0.000 2.392 158 I HA 0.474 4.644 4.170 0.000 0.000 0.295 158 I C 0.526 176.671 176.117 0.046 0.000 0.985 158 I CA -0.581 60.747 61.300 0.046 0.000 1.221 158 I CB 1.333 39.355 38.000 0.035 0.000 1.366 158 I HN 0.993 nan 8.210 nan 0.000 0.467 159 E N 4.299 124.527 120.200 0.046 0.000 2.339 159 E HA 0.462 4.812 4.350 0.000 0.000 0.262 159 E C -0.785 175.840 176.600 0.040 0.000 0.934 159 E CA -0.897 55.530 56.400 0.045 0.000 0.802 159 E CB 1.782 31.513 29.700 0.052 0.000 1.275 159 E HN 0.515 nan 8.360 nan 0.000 0.427 160 E N 0.760 120.982 120.200 0.037 0.000 2.344 160 E HA -0.027 4.324 4.350 0.000 0.000 0.270 160 E C -1.018 175.608 176.600 0.044 0.000 1.021 160 E CA -0.237 56.184 56.400 0.036 0.000 0.887 160 E CB 0.666 30.383 29.700 0.028 0.000 0.997 160 E HN 0.427 nan 8.360 nan 0.000 0.429 161 D N 3.736 124.168 120.400 0.054 0.000 2.485 161 D HA 0.229 4.870 4.640 0.000 0.000 0.221 161 D C 0.822 177.167 176.300 0.075 0.000 1.112 161 D CA -0.251 53.798 54.000 0.082 0.000 0.911 161 D CB 0.756 41.623 40.800 0.112 0.000 1.019 161 D HN 0.596 nan 8.370 nan 0.000 0.516 162 G N 2.847 111.670 108.800 0.039 0.000 2.433 162 G HA2 -0.255 3.706 3.960 0.000 0.000 0.216 162 G HA3 -0.255 3.706 3.960 0.000 0.000 0.216 162 G C 1.178 176.054 174.900 -0.041 0.000 1.186 162 G CA 0.346 45.449 45.100 0.004 0.000 0.779 162 G HN 0.561 nan 8.290 nan 0.000 0.543 163 E N -0.155 119.985 120.200 -0.100 0.000 2.233 163 E HA -0.190 4.160 4.350 0.000 0.000 0.199 163 E C 1.512 177.820 176.600 -0.487 0.000 1.004 163 E CA 1.323 57.528 56.400 -0.325 0.000 0.819 163 E CB -0.127 29.286 29.700 -0.478 0.000 0.738 163 E HN 0.726 nan 8.360 nan 0.000 0.478 164 H N -1.648 117.423 119.070 0.003 0.000 3.058 164 H HA 0.164 4.720 4.556 0.000 0.000 0.266 164 H C -0.223 175.107 175.328 0.004 0.000 1.135 164 H CA -0.156 55.894 56.048 0.003 0.000 1.174 164 H CB 0.567 30.331 29.762 0.004 0.000 1.581 164 H HN -0.039 nan 8.280 nan 0.000 0.553 165 N N 0.973 119.721 118.700 0.080 0.000 2.696 165 N HA -0.148 4.593 4.740 0.000 0.000 0.256 165 N C -0.071 175.477 175.510 0.062 0.000 1.031 165 N CA 1.066 54.148 53.050 0.054 0.000 0.730 165 N CB -0.965 37.542 38.487 0.033 0.000 0.894 165 N HN 0.735 nan 8.380 nan 0.000 0.544 166 G N -1.539 107.304 108.800 0.072 0.000 2.871 166 G HA2 0.682 4.643 3.960 0.000 0.000 0.282 166 G HA3 0.682 4.643 3.960 0.000 0.000 0.282 166 G C -0.996 173.931 174.900 0.045 0.000 1.212 166 G CA 0.149 45.280 45.100 0.052 0.000 0.812 166 G HN 0.749 nan 8.290 nan 0.000 0.547 167 T N -1.333 113.239 114.554 0.031 0.000 2.841 167 T HA 0.724 5.075 4.350 0.000 0.000 0.283 167 T C -0.539 174.172 174.700 0.019 0.000 1.000 167 T CA -0.662 61.454 62.100 0.027 0.000 0.977 167 T CB 1.879 70.760 68.868 0.022 0.000 0.979 167 T HN 0.909 nan 8.240 nan 0.000 0.446 168 K N 1.447 121.863 120.400 0.026 0.000 2.443 168 K HA 0.615 4.935 4.320 0.000 0.000 0.251 168 K C -0.661 175.951 176.600 0.020 0.000 0.972 168 K CA -1.055 55.241 56.287 0.015 0.000 0.833 168 K CB 2.026 34.541 32.500 0.026 0.000 1.317 168 K HN 0.787 nan 8.250 nan 0.000 0.441 169 E N 0.591 120.795 120.200 0.005 0.000 2.277 169 E HA 0.219 4.569 4.350 0.000 0.000 0.274 169 E C -0.928 175.684 176.600 0.019 0.000 1.022 169 E CA -0.963 55.447 56.400 0.016 0.000 0.853 169 E CB 1.360 31.063 29.700 0.005 0.000 1.086 169 E HN 0.590 nan 8.360 nan 0.000 0.397 170 S N 3.601 119.335 115.700 0.056 0.000 2.448 170 S HA 0.362 4.832 4.470 0.000 0.000 0.320 170 S C -0.250 174.419 174.600 0.114 0.000 1.071 170 S CA -1.067 57.180 58.200 0.079 0.000 1.113 170 S CB 0.729 63.986 63.200 0.094 0.000 0.972 170 S HN 0.494 nan 8.310 nan 0.000 0.465 171 R N 2.913 123.477 120.500 0.107 0.000 2.202 171 R HA 0.423 4.763 4.340 0.000 0.000 0.334 171 R C -0.307 176.208 176.300 0.359 0.000 1.036 171 R CA -0.361 55.880 56.100 0.235 0.000 0.878 171 R CB 0.928 31.298 30.300 0.117 0.000 1.067 171 R HN 0.629 nan 8.270 nan 0.000 0.457 172 K N 3.075 123.675 120.400 0.332 0.000 2.395 172 K HA 0.552 4.872 4.320 0.000 0.000 0.247 172 K C -0.796 175.952 176.600 0.246 0.000 0.973 172 K CA -0.812 55.601 56.287 0.210 0.000 0.828 172 K CB 1.873 34.437 32.500 0.107 0.000 1.272 172 K HN 0.335 nan 8.250 nan 0.000 0.439 173 F N -2.155 117.942 119.950 0.244 0.000 2.662 173 F HA 0.681 5.208 4.527 0.000 0.000 0.312 173 F C -1.439 174.590 175.800 0.381 0.000 1.113 173 F CA -1.333 56.750 58.000 0.138 0.000 0.951 173 F CB 0.789 39.592 39.000 -0.328 0.000 1.344 173 F HN 0.224 nan 8.300 nan 0.000 0.462 174 V N 1.360 121.694 119.914 0.700 0.000 2.628 174 V HA 0.867 4.987 4.120 0.000 0.000 0.306 174 V C -0.813 175.512 176.094 0.385 0.000 1.045 174 V CA 0.204 62.798 62.300 0.490 0.000 0.905 174 V CB 2.048 34.042 31.823 0.284 0.000 0.997 174 V HN 1.298 nan 8.190 nan 0.000 0.436 175 T N 2.471 117.243 114.554 0.364 0.000 2.907 175 T HA 0.852 5.202 4.350 0.000 0.000 0.292 175 T C -0.205 174.533 174.700 0.064 0.000 1.043 175 T CA -0.313 61.923 62.100 0.226 0.000 1.003 175 T CB 1.714 70.828 68.868 0.410 0.000 1.084 175 T HN 1.270 nan 8.240 nan 0.000 0.483 176 G N -0.267 108.410 108.800 -0.206 0.000 2.609 176 G HA2 0.686 4.646 3.960 0.000 0.000 0.308 176 G HA3 0.686 4.646 3.960 0.000 0.000 0.308 176 G C -0.371 174.139 174.900 -0.649 0.000 1.369 176 G CA -0.737 44.160 45.100 -0.337 0.000 0.958 176 G HN 1.035 nan 8.290 nan 0.000 0.499 177 G N -0.320 108.003 108.800 -0.796 0.000 2.537 177 G HA2 0.619 4.579 3.960 0.000 0.000 0.308 177 G HA3 0.619 4.579 3.960 0.000 0.000 0.308 177 G C 0.773 175.348 174.900 -0.542 0.000 1.237 177 G CA 0.176 44.795 45.100 -0.802 0.000 0.968 177 G HN 1.174 nan 8.290 nan 0.000 0.481 178 A N -0.158 122.197 122.820 -0.775 0.000 2.264 178 A HA 0.083 4.403 4.320 0.000 0.000 0.207 178 A C 1.357 178.497 177.584 -0.740 0.000 1.196 178 A CA 1.629 52.841 52.037 -1.374 0.000 0.778 178 A CB -0.302 17.420 19.000 -2.129 0.000 0.779 178 A HN 0.579 nan 8.150 nan 0.000 0.483 179 D N -1.955 118.255 120.400 -0.316 0.000 2.342 179 D HA 0.064 4.704 4.640 0.000 0.000 0.221 179 D C 0.197 176.493 176.300 -0.007 0.000 1.101 179 D CA 0.061 54.002 54.000 -0.097 0.000 0.837 179 D CB -0.419 40.376 40.800 -0.009 0.000 0.938 179 D HN 0.225 nan 8.370 nan 0.000 0.508 180 N N -0.870 117.818 118.700 -0.021 0.000 2.936 180 N HA -0.167 4.574 4.740 0.000 0.000 0.236 180 N C -0.531 175.040 175.510 0.101 0.000 0.930 180 N CA 0.644 53.738 53.050 0.074 0.000 0.966 180 N CB -1.498 37.064 38.487 0.124 0.000 1.090 180 N HN 0.385 nan 8.380 nan 0.000 0.592 181 L N 0.451 121.726 121.223 0.086 0.000 2.375 181 L HA 0.656 4.997 4.340 0.000 0.000 0.268 181 L C 0.465 177.400 176.870 0.108 0.000 1.058 181 L CA -0.972 53.926 54.840 0.097 0.000 0.803 181 L CB 1.491 43.590 42.059 0.067 0.000 1.212 181 L HN -0.216 nan 8.230 nan 0.000 0.451 182 V N 1.636 121.533 119.914 -0.028 0.000 2.555 182 V HA 0.470 4.591 4.120 0.000 0.000 0.302 182 V C -0.391 175.554 176.094 -0.249 0.000 1.038 182 V CA -0.813 61.400 62.300 -0.145 0.000 0.887 182 V CB 1.835 33.408 31.823 -0.417 0.000 0.991 182 V HN 0.675 nan 8.190 nan 0.000 0.434 183 K N 4.254 124.574 120.400 -0.132 0.000 2.427 183 K HA 0.676 4.996 4.320 0.000 0.000 0.252 183 K C -1.578 174.832 176.600 -0.316 0.000 0.931 183 K CA -0.783 55.321 56.287 -0.305 0.000 0.793 183 K CB 2.820 35.138 32.500 -0.303 0.000 1.211 183 K HN 0.398 nan 8.250 nan 0.000 0.426 184 I N 1.740 121.998 120.570 -0.520 0.000 2.392 184 I HA 0.335 4.505 4.170 0.000 0.000 0.295 184 I C -1.044 174.742 176.117 -0.551 0.000 0.985 184 I CA -0.141 60.976 61.300 -0.306 0.000 1.221 184 I CB 0.636 38.530 38.000 -0.178 0.000 1.366 184 I HN 0.425 nan 8.210 nan 0.000 0.467 185 W N 5.688 126.850 121.300 -0.230 0.000 2.736 185 W HA 0.673 5.333 4.660 0.000 0.000 0.335 185 W C -0.283 176.111 176.519 -0.208 0.000 1.059 185 W CA -0.800 56.327 57.345 -0.365 0.000 1.226 185 W CB 1.295 30.215 29.460 -0.899 0.000 1.416 185 W HN 0.200 nan 8.180 nan 0.000 0.505 186 K N 2.634 123.126 120.400 0.154 0.000 2.507 186 K HA 0.296 4.616 4.320 0.000 0.000 0.251 186 K C -1.382 175.245 176.600 0.045 0.000 0.943 186 K CA -0.940 55.432 56.287 0.143 0.000 0.794 186 K CB 1.599 34.149 32.500 0.085 0.000 1.188 186 K HN 0.539 nan 8.250 nan 0.000 0.428 187 Y N 3.444 123.602 120.300 -0.238 0.000 2.497 187 Y HA 0.106 4.656 4.550 0.000 0.000 0.334 187 Y C -0.404 175.347 175.900 -0.249 0.000 1.199 187 Y CA 0.615 58.369 58.100 -0.577 0.000 1.425 187 Y CB 0.681 38.689 38.460 -0.753 0.000 1.291 187 Y HN 0.575 nan 8.280 nan 0.000 0.562 188 N N 3.070 121.207 118.700 -0.939 0.000 2.504 188 N HA 0.056 4.796 4.740 0.000 0.000 0.280 188 N C 0.216 175.319 175.510 -0.679 0.000 1.052 188 N CA 0.321 53.052 53.050 -0.532 0.000 0.887 188 N CB 1.687 39.985 38.487 -0.315 0.000 1.323 188 N HN 0.845 nan 8.380 nan 0.000 0.509 189 S N 2.511 118.076 115.700 -0.226 0.000 2.399 189 S HA -0.128 4.342 4.470 0.000 0.000 0.231 189 S C 0.952 175.507 174.600 -0.075 0.000 1.022 189 S CA 1.105 59.297 58.200 -0.012 0.000 0.983 189 S CB 0.039 63.315 63.200 0.126 0.000 0.803 189 S HN 0.489 nan 8.310 nan 0.000 0.480 190 D N 2.295 122.645 120.400 -0.084 0.000 2.117 190 D HA 0.103 4.743 4.640 0.000 0.000 0.198 190 D C 2.077 178.325 176.300 -0.087 0.000 0.982 190 D CA 1.504 55.468 54.000 -0.059 0.000 0.828 190 D CB -0.513 40.262 40.800 -0.041 0.000 0.967 190 D HN 0.609 nan 8.370 nan 0.000 0.464 191 A N -0.018 122.712 122.820 -0.150 0.000 2.178 191 A HA -0.024 4.297 4.320 0.000 0.000 0.211 191 A C 0.808 178.296 177.584 -0.160 0.000 1.157 191 A CA 0.288 52.243 52.037 -0.137 0.000 0.780 191 A CB -0.050 18.867 19.000 -0.137 0.000 0.828 191 A HN 0.162 nan 8.150 nan 0.000 0.476 192 Q N -0.873 118.781 119.800 -0.243 0.000 2.494 192 Q HA -0.191 4.149 4.340 0.000 0.000 0.266 192 Q C 0.182 176.082 176.000 -0.168 0.000 1.053 192 Q CA 1.321 57.028 55.803 -0.159 0.000 1.029 192 Q CB -2.615 26.114 28.738 -0.015 0.000 1.423 192 Q HN 0.680 nan 8.270 nan 0.000 0.516 193 T N -2.200 112.111 114.554 -0.406 0.000 2.665 193 T HA 0.542 4.892 4.350 0.000 0.000 0.303 193 T C -1.705 172.802 174.700 -0.322 0.000 1.334 193 T CA -0.634 61.368 62.100 -0.163 0.000 1.011 193 T CB 0.957 69.840 68.868 0.025 0.000 1.573 193 T HN 0.122 nan 8.240 nan 0.000 0.492 194 Y N 1.204 121.528 120.300 0.039 0.000 2.316 194 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 194 Y C 0.686 176.694 175.900 0.180 0.000 1.083 194 Y CA -0.129 58.032 58.100 0.102 0.000 1.206 194 Y CB 1.141 39.686 38.460 0.142 0.000 1.195 194 Y HN 0.519 nan 8.280 nan 0.000 0.497 195 V N 2.402 122.474 119.914 0.264 0.000 2.960 195 V HA 0.569 4.690 4.120 0.000 0.000 0.315 195 V C -0.851 175.298 176.094 0.092 0.000 1.087 195 V CA -1.452 60.978 62.300 0.217 0.000 0.982 195 V CB 1.864 33.704 31.823 0.029 0.000 1.039 195 V HN 0.580 nan 8.190 nan 0.000 0.437 196 L N 2.321 123.433 121.223 -0.185 0.000 2.433 196 L HA 0.359 4.699 4.340 0.000 0.000 0.275 196 L C 1.120 177.755 176.870 -0.393 0.000 1.128 196 L CA 0.959 55.382 54.840 -0.695 0.000 0.875 196 L CB 0.110 41.748 42.059 -0.701 0.000 1.171 196 L HN 0.981 nan 8.230 nan 0.000 0.463 197 E N 1.625 121.589 120.200 -0.394 0.000 2.045 197 E HA 0.114 4.464 4.350 0.000 0.000 0.190 197 E C -0.285 176.195 176.600 -0.200 0.000 0.968 197 E CA 0.632 56.915 56.400 -0.194 0.000 0.813 197 E CB 0.458 30.114 29.700 -0.073 0.000 0.780 197 E HN 0.774 nan 8.360 nan 0.000 0.455 198 S N -0.568 114.954 115.700 -0.296 0.000 2.564 198 S HA 0.410 4.880 4.470 0.000 0.000 0.274 198 S C -0.830 173.536 174.600 -0.390 0.000 1.124 198 S CA -0.849 57.192 58.200 -0.265 0.000 0.869 198 S CB 2.218 65.317 63.200 -0.170 0.000 1.105 198 S HN -0.073 nan 8.310 nan 0.000 0.472 199 T N 2.757 117.127 114.554 -0.306 0.000 2.809 199 T HA 0.450 4.800 4.350 0.000 0.000 0.296 199 T C -0.574 173.953 174.700 -0.287 0.000 1.015 199 T CA -0.461 61.455 62.100 -0.307 0.000 0.954 199 T CB 0.044 68.778 68.868 -0.224 0.000 0.950 199 T HN 0.409 nan 8.240 nan 0.000 0.450 200 L N 4.137 125.103 121.223 -0.428 0.000 2.255 200 L HA 0.460 4.800 4.340 0.000 0.000 0.289 200 L C 0.455 177.187 176.870 -0.231 0.000 1.046 200 L CA -0.682 53.849 54.840 -0.515 0.000 0.816 200 L CB 0.681 41.926 42.059 -1.357 0.000 1.197 200 L HN 0.554 nan 8.230 nan 0.000 0.427 201 E N 2.036 122.251 120.200 0.026 0.000 2.231 201 E HA 0.598 4.948 4.350 0.000 0.000 0.277 201 E C 0.535 177.299 176.600 0.273 0.000 0.999 201 E CA -0.271 56.205 56.400 0.125 0.000 0.827 201 E CB 2.263 32.004 29.700 0.069 0.000 1.101 201 E HN 0.797 nan 8.360 nan 0.000 0.393 202 G N 2.206 111.133 108.800 0.211 0.000 4.187 202 G HA2 -0.074 3.887 3.960 0.000 0.000 0.174 202 G HA3 -0.074 3.887 3.960 0.000 0.000 0.174 202 G C 0.020 174.882 174.900 -0.064 0.000 0.947 202 G CA -0.394 44.750 45.100 0.074 0.000 0.940 202 G HN 0.480 nan 8.290 nan 0.000 0.410 203 H N 1.254 120.413 119.070 0.148 0.000 2.547 203 H HA 0.459 5.015 4.556 0.000 0.000 0.362 203 H C 0.673 176.052 175.328 0.085 0.000 1.181 203 H CA 0.947 57.056 56.048 0.102 0.000 1.376 203 H CB 1.777 31.605 29.762 0.110 0.000 1.488 203 H HN 0.278 nan 8.280 nan 0.000 0.583 204 S N 0.337 116.161 115.700 0.206 0.000 2.602 204 S HA 0.165 4.636 4.470 0.000 0.000 0.240 204 S C -0.001 174.688 174.600 0.149 0.000 0.992 204 S CA -0.465 57.819 58.200 0.140 0.000 0.971 204 S CB 0.406 63.663 63.200 0.094 0.000 0.855 204 S HN 0.611 nan 8.310 nan 0.000 0.481 205 D N -0.635 119.877 120.400 0.187 0.000 2.710 205 D HA 0.248 4.888 4.640 0.000 0.000 0.276 205 D C -1.387 175.068 176.300 0.259 0.000 1.267 205 D CA -0.586 53.540 54.000 0.210 0.000 0.772 205 D CB 0.252 41.132 40.800 0.134 0.000 1.299 205 D HN 0.037 nan 8.370 nan 0.000 0.421 206 W N 0.531 121.811 121.300 -0.033 0.000 2.579 206 W HA 0.115 4.775 4.660 0.000 0.000 0.335 206 W C 0.466 176.886 176.519 -0.164 0.000 1.143 206 W CA -0.218 57.073 57.345 -0.089 0.000 1.323 206 W CB -0.217 29.185 29.460 -0.097 0.000 1.161 206 W HN -0.029 nan 8.180 nan 0.000 0.567 207 V N 6.491 126.377 119.914 -0.047 0.000 2.364 207 V HA 0.204 4.324 4.120 0.000 0.000 0.272 207 V C 1.191 177.162 176.094 -0.206 0.000 1.036 207 V CA -0.749 61.423 62.300 -0.212 0.000 0.880 207 V CB 1.192 32.870 31.823 -0.242 0.000 0.991 207 V HN 0.462 nan 8.190 nan 0.000 0.460 208 R N 1.933 122.292 120.500 -0.235 0.000 2.210 208 R HA 0.247 4.587 4.340 0.000 0.000 0.203 208 R C -0.026 176.048 176.300 -0.377 0.000 1.010 208 R CA 0.381 56.270 56.100 -0.352 0.000 1.008 208 R CB 0.086 30.114 30.300 -0.453 0.000 0.923 208 R HN 0.752 nan 8.270 nan 0.000 0.469 209 D N -1.134 119.103 120.400 -0.272 0.000 2.663 209 D HA 0.252 4.892 4.640 0.000 0.000 0.233 209 D C -1.583 174.648 176.300 -0.115 0.000 1.240 209 D CA -0.418 53.459 54.000 -0.205 0.000 0.774 209 D CB 2.326 43.007 40.800 -0.199 0.000 1.443 209 D HN -0.171 nan 8.370 nan 0.000 0.441 210 V N -0.846 119.039 119.914 -0.048 0.000 2.808 210 V HA 1.025 5.145 4.120 0.000 0.000 0.308 210 V C -1.136 175.040 176.094 0.137 0.000 1.099 210 V CA -0.849 61.477 62.300 0.043 0.000 0.920 210 V CB 1.401 33.240 31.823 0.027 0.000 1.014 210 V HN 0.796 nan 8.190 nan 0.000 0.425 211 A N 4.430 127.402 122.820 0.253 0.000 2.375 211 A HA 0.685 5.005 4.320 0.000 0.000 0.295 211 A C -1.252 176.715 177.584 0.640 0.000 1.066 211 A CA -0.385 51.908 52.037 0.426 0.000 0.722 211 A CB 1.429 20.657 19.000 0.381 0.000 1.206 211 A HN 1.214 nan 8.150 nan 0.000 0.435 212 W N 3.625 125.149 121.300 0.374 0.000 2.332 212 W HA 0.426 5.086 4.660 0.000 0.000 0.306 212 W C 0.357 176.948 176.519 0.120 0.000 1.149 212 W CA -0.324 57.188 57.345 0.278 0.000 1.271 212 W CB 1.573 31.188 29.460 0.257 0.000 1.243 212 W HN 0.710 nan 8.180 nan 0.000 0.459 213 S N 7.369 123.087 115.700 0.030 0.000 2.537 213 S HA 0.061 4.531 4.470 0.000 0.000 0.286 213 S C -1.044 173.613 174.600 0.095 0.000 1.299 213 S CA -0.746 57.175 58.200 -0.464 0.000 1.067 213 S CB 0.914 63.475 63.200 -1.065 0.000 0.864 213 S HN 0.398 nan 8.310 nan 0.000 0.494 214 P HA 0.042 nan 4.420 nan 0.000 0.253 214 P C 0.399 177.747 177.300 0.080 0.000 1.281 214 P CA 0.000 63.173 63.100 0.122 0.000 0.792 214 P CB -0.637 31.150 31.700 0.145 0.000 1.193 215 T N 0.054 114.625 114.554 0.028 0.000 2.891 215 T HA -0.024 4.326 4.350 0.000 0.000 0.296 215 T C 1.313 176.055 174.700 0.069 0.000 1.025 215 T CA 0.096 62.208 62.100 0.020 0.000 1.149 215 T CB 0.241 69.085 68.868 -0.041 0.000 1.007 215 T HN -0.213 nan 8.240 nan 0.000 0.528 216 V N 6.152 126.101 119.914 0.058 0.000 3.380 216 V HA 0.150 4.270 4.120 0.000 0.000 0.268 216 V C 1.305 177.438 176.094 0.065 0.000 1.168 216 V CA 0.693 63.030 62.300 0.061 0.000 1.156 216 V CB -0.549 31.305 31.823 0.053 0.000 0.785 216 V HN 0.681 nan 8.190 nan 0.000 0.487 217 L N -0.957 120.307 121.223 0.068 0.000 2.472 217 L HA 0.135 4.475 4.340 0.000 0.000 0.260 217 L C 1.471 178.400 176.870 0.098 0.000 1.209 217 L CA -0.119 54.768 54.840 0.078 0.000 0.817 217 L CB 0.284 42.393 42.059 0.083 0.000 1.106 217 L HN 0.122 nan 8.230 nan 0.000 0.479 218 L N 0.139 121.413 121.223 0.085 0.000 2.023 218 L HA -0.039 4.301 4.340 0.000 0.000 0.205 218 L C 1.571 178.491 176.870 0.083 0.000 1.073 218 L CA 0.746 55.631 54.840 0.075 0.000 0.745 218 L CB -0.320 41.767 42.059 0.048 0.000 0.900 218 L HN 0.595 nan 8.230 nan 0.000 0.435 219 R N 0.641 121.194 120.500 0.087 0.000 2.698 219 R HA 0.006 4.346 4.340 0.000 0.000 0.266 219 R C -0.437 175.942 176.300 0.132 0.000 1.026 219 R CA 0.094 56.229 56.100 0.058 0.000 1.102 219 R CB 0.539 30.877 30.300 0.064 0.000 0.978 219 R HN 0.025 nan 8.270 nan 0.000 0.436 220 S N 2.354 118.063 115.700 0.014 0.000 2.489 220 S HA 0.373 4.844 4.470 0.000 0.000 0.291 220 S C -1.484 173.130 174.600 0.024 0.000 1.151 220 S CA -0.399 57.880 58.200 0.131 0.000 1.082 220 S CB 0.870 64.157 63.200 0.145 0.000 1.019 220 S HN 0.437 nan 8.310 nan 0.000 0.492 221 Y N 2.028 122.343 120.300 0.025 0.000 2.350 221 Y HA 0.554 5.104 4.550 0.000 0.000 0.338 221 Y C -0.304 175.555 175.900 -0.067 0.000 0.961 221 Y CA -0.699 57.405 58.100 0.007 0.000 1.100 221 Y CB 1.077 39.418 38.460 -0.198 0.000 1.179 221 Y HN 0.410 nan 8.280 nan 0.000 0.454 222 L N 3.275 124.654 121.223 0.260 0.000 2.362 222 L HA 0.898 5.238 4.340 0.000 0.000 0.271 222 L C -0.500 176.702 176.870 0.552 0.000 1.002 222 L CA -1.221 53.776 54.840 0.263 0.000 0.818 222 L CB 2.031 44.053 42.059 -0.063 0.000 1.298 222 L HN 0.672 nan 8.230 nan 0.000 0.420 223 A N 1.769 124.938 122.820 0.582 0.000 2.287 223 A HA 0.714 5.034 4.320 0.000 0.000 0.317 223 A C -0.202 177.523 177.584 0.235 0.000 1.220 223 A CA -0.461 51.768 52.037 0.320 0.000 0.835 223 A CB 1.118 20.130 19.000 0.021 0.000 1.180 223 A HN 0.678 nan 8.150 nan 0.000 0.500 224 S N 1.224 117.099 115.700 0.291 0.000 2.537 224 S HA 0.794 5.264 4.470 0.000 0.000 0.301 224 S C -0.700 173.963 174.600 0.106 0.000 1.092 224 S CA -0.699 57.649 58.200 0.247 0.000 1.048 224 S CB 1.703 65.220 63.200 0.528 0.000 1.053 224 S HN 0.932 nan 8.310 nan 0.000 0.501 225 V N 1.773 121.629 119.914 -0.096 0.000 2.686 225 V HA 0.769 4.889 4.120 0.000 0.000 0.306 225 V C -0.351 175.577 176.094 -0.276 0.000 1.065 225 V CA -0.228 61.976 62.300 -0.160 0.000 0.894 225 V CB 2.038 33.766 31.823 -0.158 0.000 1.004 225 V HN 1.127 nan 8.190 nan 0.000 0.424 226 S N 3.078 118.637 115.700 -0.236 0.000 2.671 226 S HA 0.454 4.924 4.470 0.000 0.000 0.299 226 S C 0.352 174.936 174.600 -0.026 0.000 1.116 226 S CA -0.505 57.569 58.200 -0.209 0.000 0.912 226 S CB 2.335 65.337 63.200 -0.331 0.000 1.130 226 S HN 0.730 nan 8.310 nan 0.000 0.501 227 Q N 0.281 120.094 119.800 0.021 0.000 2.472 227 Q HA -0.022 4.318 4.340 0.000 0.000 0.208 227 Q C 0.431 176.464 176.000 0.054 0.000 0.958 227 Q CA 0.919 56.748 55.803 0.044 0.000 0.932 227 Q CB -0.155 28.589 28.738 0.011 0.000 1.007 227 Q HN 0.767 nan 8.270 nan 0.000 0.508 228 D N -0.083 120.370 120.400 0.088 0.000 2.378 228 D HA -0.122 4.518 4.640 0.000 0.000 0.227 228 D C -0.007 176.359 176.300 0.110 0.000 1.012 228 D CA 0.129 54.194 54.000 0.107 0.000 0.905 228 D CB -0.045 40.850 40.800 0.158 0.000 0.895 228 D HN 0.058 nan 8.370 nan 0.000 0.532 229 R N -1.241 119.322 120.500 0.104 0.000 3.774 229 R HA -0.132 4.208 4.340 0.000 0.000 0.320 229 R C -0.288 176.137 176.300 0.207 0.000 1.175 229 R CA 1.141 57.322 56.100 0.134 0.000 0.849 229 R CB -3.072 27.311 30.300 0.139 0.000 1.365 229 R HN 0.581 nan 8.270 nan 0.000 0.502 230 T N -3.405 111.253 114.554 0.173 0.000 2.916 230 T HA 0.608 4.959 4.350 0.000 0.000 0.292 230 T C -0.205 174.572 174.700 0.128 0.000 1.055 230 T CA -0.615 61.601 62.100 0.193 0.000 1.009 230 T CB 2.717 71.660 68.868 0.125 0.000 1.118 230 T HN 0.284 nan 8.240 nan 0.000 0.497 231 C N 4.263 123.597 119.300 0.056 0.000 2.340 231 C HA 0.733 5.193 4.460 0.000 0.000 0.323 231 C C -0.720 174.197 174.990 -0.121 0.000 1.260 231 C CA -0.948 58.039 59.018 -0.053 0.000 1.464 231 C CB -1.081 26.510 27.740 -0.249 0.000 2.156 231 C HN 0.833 nan 8.230 nan 0.000 0.476 232 I N 7.545 128.066 120.570 -0.082 0.000 2.336 232 I HA 0.392 4.562 4.170 0.000 0.000 0.292 232 I C -0.019 175.882 176.117 -0.360 0.000 0.991 232 I CA -0.436 60.646 61.300 -0.363 0.000 1.227 232 I CB 1.358 38.987 38.000 -0.617 0.000 1.366 232 I HN 0.480 nan 8.210 nan 0.000 0.466 233 I N 5.993 126.324 120.570 -0.398 0.000 2.304 233 I HA 0.193 4.363 4.170 0.000 0.000 0.291 233 I C -0.641 175.358 176.117 -0.196 0.000 1.018 233 I CA -0.616 60.588 61.300 -0.160 0.000 1.260 233 I CB 0.476 38.446 38.000 -0.051 0.000 1.390 233 I HN 0.455 nan 8.210 nan 0.000 0.475 234 W N 5.724 127.090 121.300 0.109 0.000 2.391 234 W HA 0.548 5.208 4.660 0.000 0.000 0.311 234 W C 0.522 177.152 176.519 0.185 0.000 1.087 234 W CA -0.483 56.951 57.345 0.148 0.000 1.209 234 W CB 1.279 30.780 29.460 0.069 0.000 1.273 234 W HN 0.479 nan 8.180 nan 0.000 0.482 235 T N -0.164 114.560 114.554 0.282 0.000 2.924 235 T HA 0.625 4.975 4.350 0.000 0.000 0.291 235 T C -1.002 173.557 174.700 -0.236 0.000 1.045 235 T CA -1.092 60.952 62.100 -0.094 0.000 1.015 235 T CB 2.313 70.981 68.868 -0.332 0.000 1.103 235 T HN 0.479 nan 8.240 nan 0.000 0.496 236 Q N 0.430 119.909 119.800 -0.534 0.000 2.295 236 Q HA 0.239 4.579 4.340 0.000 0.000 0.259 236 Q C -0.743 175.015 176.000 -0.404 0.000 0.966 236 Q CA -0.516 54.842 55.803 -0.741 0.000 0.763 236 Q CB 1.778 29.584 28.738 -1.553 0.000 1.283 236 Q HN 0.704 nan 8.270 nan 0.000 0.445 237 D N 1.741 121.978 120.400 -0.273 0.000 2.178 237 D HA -0.062 4.579 4.640 0.000 0.000 0.202 237 D C -0.064 176.160 176.300 -0.127 0.000 0.974 237 D CA 1.284 55.191 54.000 -0.155 0.000 0.841 237 D CB 0.348 41.084 40.800 -0.108 0.000 0.953 237 D HN 0.362 nan 8.370 nan 0.000 0.478 238 N N -0.453 118.148 118.700 -0.165 0.000 2.287 238 N HA 0.054 4.794 4.740 0.000 0.000 0.289 238 N C 0.073 175.512 175.510 -0.119 0.000 1.066 238 N CA -0.353 52.634 53.050 -0.105 0.000 0.841 238 N CB 1.451 39.892 38.487 -0.075 0.000 1.599 238 N HN -0.266 nan 8.380 nan 0.000 0.476 239 E N 1.073 121.246 120.200 -0.046 0.000 2.233 239 E HA -0.244 4.106 4.350 0.000 0.000 0.199 239 E C 0.167 176.767 176.600 0.000 0.000 1.004 239 E CA 1.385 57.787 56.400 0.004 0.000 0.819 239 E CB 0.173 29.903 29.700 0.050 0.000 0.738 239 E HN 0.667 nan 8.360 nan 0.000 0.478 240 Q N -0.539 119.246 119.800 -0.025 0.000 2.217 240 Q HA 0.175 4.515 4.340 0.000 0.000 0.217 240 Q C 0.637 176.614 176.000 -0.037 0.000 0.844 240 Q CA -0.135 55.662 55.803 -0.011 0.000 0.957 240 Q CB 1.502 30.239 28.738 -0.001 0.000 1.127 240 Q HN 0.074 nan 8.270 nan 0.000 0.503 241 G N 1.525 110.268 108.800 -0.094 0.000 2.557 241 G HA2 0.470 4.430 3.960 0.000 0.000 0.302 241 G HA3 0.470 4.430 3.960 0.000 0.000 0.302 241 G C -2.644 172.162 174.900 -0.155 0.000 1.311 241 G CA -1.196 43.840 45.100 -0.108 0.000 1.030 241 G HN -0.129 nan 8.290 nan 0.000 0.509 242 P HA 0.174 nan 4.420 nan 0.000 0.273 242 P C -1.133 176.079 177.300 -0.147 0.000 1.250 242 P CA -0.157 62.923 63.100 -0.033 0.000 0.793 242 P CB 0.583 32.291 31.700 0.013 0.000 1.011 243 W N 0.754 122.071 121.300 0.028 0.000 2.429 243 W HA 0.386 5.047 4.660 0.000 0.000 0.314 243 W C 0.281 176.873 176.519 0.121 0.000 1.062 243 W CA -0.341 57.047 57.345 0.072 0.000 1.211 243 W CB 1.051 30.561 29.460 0.083 0.000 1.305 243 W HN 0.047 nan 8.180 nan 0.000 0.476 244 K N 3.176 123.727 120.400 0.252 0.000 2.174 244 K HA 0.292 4.613 4.320 0.000 0.000 0.275 244 K C -0.085 176.612 176.600 0.162 0.000 1.015 244 K CA -0.786 55.592 56.287 0.151 0.000 0.933 244 K CB 1.284 33.807 32.500 0.038 0.000 1.025 244 K HN 0.352 nan 8.250 nan 0.000 0.463 245 K N 1.545 121.941 120.400 -0.006 0.000 2.292 245 K HA 0.354 4.674 4.320 0.000 0.000 0.257 245 K C -1.310 175.117 176.600 -0.287 0.000 0.940 245 K CA -0.385 55.693 56.287 -0.348 0.000 0.811 245 K CB 1.813 34.015 32.500 -0.497 0.000 1.120 245 K HN 0.419 nan 8.250 nan 0.000 0.428 246 T N 4.096 118.436 114.554 -0.357 0.000 2.971 246 T HA 0.294 4.644 4.350 0.000 0.000 0.304 246 T C -0.608 173.947 174.700 -0.240 0.000 1.038 246 T CA -0.697 61.288 62.100 -0.191 0.000 1.007 246 T CB 0.907 69.765 68.868 -0.016 0.000 1.055 246 T HN 0.506 nan 8.240 nan 0.000 0.451 247 L N 3.789 124.905 121.223 -0.178 0.000 2.410 247 L HA 0.213 4.553 4.340 0.000 0.000 0.273 247 L C 1.704 178.490 176.870 -0.140 0.000 1.152 247 L CA -0.391 54.346 54.840 -0.172 0.000 0.855 247 L CB 0.542 42.527 42.059 -0.124 0.000 1.129 247 L HN 0.639 nan 8.230 nan 0.000 0.463 248 L N 4.029 125.110 121.223 -0.236 0.000 2.013 248 L HA -0.162 4.178 4.340 0.000 0.000 0.212 248 L C 0.942 177.682 176.870 -0.217 0.000 1.073 248 L CA 1.907 56.533 54.840 -0.356 0.000 0.753 248 L CB -0.141 41.572 42.059 -0.578 0.000 0.890 248 L HN 0.719 nan 8.230 nan 0.000 0.432 249 K N -2.179 118.093 120.400 -0.213 0.000 2.482 249 K HA 0.288 4.609 4.320 0.000 0.000 0.257 249 K C 0.259 176.790 176.600 -0.115 0.000 0.969 249 K CA -0.592 55.608 56.287 -0.145 0.000 0.842 249 K CB 1.213 33.579 32.500 -0.223 0.000 1.359 249 K HN -0.046 nan 8.250 nan 0.000 0.441 250 E N 0.673 120.830 120.200 -0.072 0.000 2.204 250 E HA -0.083 4.267 4.350 0.000 0.000 0.194 250 E C -0.391 176.168 176.600 -0.069 0.000 0.989 250 E CA 1.019 57.384 56.400 -0.058 0.000 0.824 250 E CB 0.207 29.888 29.700 -0.032 0.000 0.756 250 E HN 0.460 nan 8.360 nan 0.000 0.477 251 E N 1.196 121.335 120.200 -0.102 0.000 2.202 251 E HA 0.190 4.540 4.350 0.000 0.000 0.272 251 E C -0.419 176.107 176.600 -0.124 0.000 0.951 251 E CA -0.798 55.545 56.400 -0.096 0.000 0.813 251 E CB 1.290 30.936 29.700 -0.090 0.000 1.151 251 E HN -0.108 nan 8.360 nan 0.000 0.398 252 K N 1.532 121.903 120.400 -0.049 0.000 2.559 252 K HA 0.018 4.338 4.320 0.000 0.000 0.279 252 K C 0.031 176.620 176.600 -0.019 0.000 0.967 252 K CA 0.628 56.927 56.287 0.019 0.000 1.000 252 K CB 0.124 32.651 32.500 0.045 0.000 0.890 252 K HN 0.330 nan 8.250 nan 0.000 0.501 253 F N 1.960 121.914 119.950 0.008 0.000 2.399 253 F HA 0.079 4.606 4.527 0.000 0.000 0.313 253 F C -0.876 174.939 175.800 0.025 0.000 1.202 253 F CA -1.545 56.471 58.000 0.026 0.000 1.192 253 F CB -0.030 38.988 39.000 0.030 0.000 1.256 253 F HN 0.431 nan 8.300 nan 0.000 0.558 254 P HA -0.078 nan 4.420 nan 0.000 0.216 254 P C -0.192 177.171 177.300 0.106 0.000 1.153 254 P CA 1.381 64.555 63.100 0.123 0.000 0.844 254 P CB 0.310 32.077 31.700 0.111 0.000 0.787 255 D N -2.349 118.127 120.400 0.126 0.000 2.758 255 D HA 0.189 4.829 4.640 0.000 0.000 0.262 255 D C -0.813 175.530 176.300 0.071 0.000 1.113 255 D CA -0.916 53.125 54.000 0.068 0.000 1.114 255 D CB 1.450 42.268 40.800 0.030 0.000 1.363 255 D HN -0.293 nan 8.370 nan 0.000 0.617 256 V N 1.204 121.141 119.914 0.038 0.000 2.881 256 V HA 0.326 4.446 4.120 0.000 0.000 0.303 256 V C -0.245 175.880 176.094 0.052 0.000 1.070 256 V CA -0.113 62.219 62.300 0.054 0.000 1.074 256 V CB 0.619 32.483 31.823 0.070 0.000 1.012 256 V HN 0.307 nan 8.190 nan 0.000 0.482 257 L N 6.299 127.542 121.223 0.034 0.000 2.309 257 L HA 0.362 4.703 4.340 0.000 0.000 0.282 257 L C 0.422 177.376 176.870 0.139 0.000 1.036 257 L CA -0.307 54.526 54.840 -0.011 0.000 0.806 257 L CB 1.682 43.630 42.059 -0.186 0.000 1.220 257 L HN 0.849 nan 8.230 nan 0.000 0.429 258 W N 2.598 123.823 121.300 -0.124 0.000 3.517 258 W HA 0.208 4.868 4.660 0.000 0.000 0.234 258 W C 0.459 176.927 176.519 -0.085 0.000 0.972 258 W CA 0.033 57.323 57.345 -0.092 0.000 2.002 258 W CB 1.021 30.441 29.460 -0.067 0.000 1.018 258 W HN 0.396 nan 8.180 nan 0.000 0.712 259 R N 0.356 120.888 120.500 0.054 0.000 2.854 259 R HA 0.640 4.980 4.340 0.000 0.000 0.271 259 R C -1.087 175.177 176.300 -0.061 0.000 0.994 259 R CA -0.524 55.552 56.100 -0.041 0.000 0.945 259 R CB 1.497 31.821 30.300 0.041 0.000 1.194 259 R HN -0.041 nan 8.270 nan 0.000 0.476 260 A N 0.381 123.152 122.820 -0.081 0.000 2.427 260 A HA 0.612 4.932 4.320 0.000 0.000 0.298 260 A C -1.087 176.436 177.584 -0.103 0.000 1.036 260 A CA -0.537 51.419 52.037 -0.134 0.000 0.701 260 A CB 1.940 20.830 19.000 -0.183 0.000 1.250 260 A HN 0.500 nan 8.150 nan 0.000 0.412 261 S N 1.209 116.819 115.700 -0.149 0.000 2.619 261 S HA 0.626 5.097 4.470 0.000 0.000 0.280 261 S C -1.660 172.893 174.600 -0.079 0.000 1.150 261 S CA -0.338 57.842 58.200 -0.033 0.000 0.978 261 S CB 0.419 63.650 63.200 0.052 0.000 1.041 261 S HN 0.576 nan 8.310 nan 0.000 0.485 262 W N 3.612 124.994 121.300 0.137 0.000 2.316 262 W HA 0.448 5.108 4.660 0.000 0.000 0.321 262 W C 1.082 177.679 176.519 0.129 0.000 1.203 262 W CA -0.449 56.982 57.345 0.144 0.000 1.214 262 W CB 0.890 30.453 29.460 0.172 0.000 1.169 262 W HN 0.748 nan 8.180 nan 0.000 0.561 263 S N 2.132 118.056 115.700 0.373 0.000 2.587 263 S HA 0.072 4.543 4.470 0.000 0.000 0.260 263 S C 0.985 175.729 174.600 0.240 0.000 1.353 263 S CA -0.509 57.839 58.200 0.247 0.000 0.995 263 S CB 0.558 63.880 63.200 0.204 0.000 0.912 263 S HN 0.550 nan 8.310 nan 0.000 0.568 264 L N 0.607 121.924 121.223 0.157 0.000 2.083 264 L HA -0.086 4.254 4.340 0.000 0.000 0.209 264 L C 2.651 179.594 176.870 0.122 0.000 1.083 264 L CA 1.306 56.224 54.840 0.130 0.000 0.752 264 L CB -0.962 41.140 42.059 0.072 0.000 0.899 264 L HN 0.722 nan 8.230 nan 0.000 0.433 265 S N -0.582 115.186 115.700 0.113 0.000 2.489 265 S HA 0.066 4.536 4.470 0.000 0.000 0.228 265 S C 1.529 176.182 174.600 0.089 0.000 0.995 265 S CA 0.853 59.107 58.200 0.091 0.000 0.934 265 S CB 0.245 63.491 63.200 0.077 0.000 0.771 265 S HN 0.696 nan 8.310 nan 0.000 0.522 266 G N 2.235 111.122 108.800 0.144 0.000 2.157 266 G HA2 -0.275 3.685 3.960 0.000 0.000 0.239 266 G HA3 -0.275 3.685 3.960 0.000 0.000 0.239 266 G C 0.667 175.636 174.900 0.116 0.000 0.982 266 G CA 0.429 45.589 45.100 0.099 0.000 0.650 266 G HN 0.619 nan 8.290 nan 0.000 0.527 267 N N -0.299 118.527 118.700 0.210 0.000 2.415 267 N HA 0.147 4.887 4.740 0.000 0.000 0.174 267 N C 0.603 176.384 175.510 0.452 0.000 1.048 267 N CA 0.934 54.124 53.050 0.232 0.000 0.895 267 N CB 0.241 38.797 38.487 0.115 0.000 1.036 267 N HN 0.433 nan 8.380 nan 0.000 0.449 268 V N 1.937 122.110 119.914 0.432 0.000 2.427 268 V HA 0.377 4.498 4.120 0.000 0.000 0.286 268 V C -0.510 175.776 176.094 0.320 0.000 1.034 268 V CA -0.950 61.578 62.300 0.379 0.000 0.893 268 V CB 1.604 33.565 31.823 0.229 0.000 0.982 268 V HN 0.156 nan 8.190 nan 0.000 0.452 269 L N 4.853 126.169 121.223 0.155 0.000 2.305 269 L HA 0.852 5.192 4.340 0.000 0.000 0.284 269 L C 0.160 177.012 176.870 -0.029 0.000 1.013 269 L CA -0.167 54.510 54.840 -0.272 0.000 0.819 269 L CB 1.267 42.898 42.059 -0.714 0.000 1.227 269 L HN 0.745 nan 8.230 nan 0.000 0.417 270 A N 6.664 129.435 122.820 -0.082 0.000 2.258 270 A HA 0.671 4.991 4.320 0.000 0.000 0.316 270 A C -0.973 176.604 177.584 -0.012 0.000 1.279 270 A CA -0.497 51.551 52.037 0.018 0.000 0.876 270 A CB 0.253 19.267 19.000 0.023 0.000 1.170 270 A HN 0.714 nan 8.150 nan 0.000 0.520 271 L N 2.236 123.501 121.223 0.069 0.000 2.295 271 L HA 0.394 4.734 4.340 0.000 0.000 0.285 271 L C 0.210 177.090 176.870 0.017 0.000 1.035 271 L CA -0.340 54.495 54.840 -0.009 0.000 0.806 271 L CB 1.881 43.905 42.059 -0.059 0.000 1.214 271 L HN 0.622 nan 8.230 nan 0.000 0.426 272 S N 1.630 117.334 115.700 0.007 0.000 2.438 272 S HA 0.648 5.118 4.470 0.000 0.000 0.293 272 S C 0.272 174.900 174.600 0.047 0.000 1.141 272 S CA -0.574 57.657 58.200 0.052 0.000 1.080 272 S CB 1.520 64.785 63.200 0.108 0.000 0.978 272 S HN 0.782 nan 8.310 nan 0.000 0.479 273 G N 1.272 110.087 108.800 0.026 0.000 2.644 273 G HA2 0.563 4.523 3.960 0.000 0.000 0.307 273 G HA3 0.563 4.523 3.960 0.000 0.000 0.307 273 G C 0.783 175.679 174.900 -0.008 0.000 1.250 273 G CA -0.547 44.555 45.100 0.003 0.000 0.996 273 G HN 0.699 nan 8.290 nan 0.000 0.489 274 G N -0.440 108.349 108.800 -0.019 0.000 2.511 274 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 274 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 274 G C 1.049 175.927 174.900 -0.038 0.000 1.133 274 G CA 1.268 46.327 45.100 -0.068 0.000 0.792 274 G HN 0.652 nan 8.290 nan 0.000 0.539 275 D N 0.457 120.865 120.400 0.013 0.000 2.371 275 D HA -0.062 4.578 4.640 0.000 0.000 0.234 275 D C 0.396 176.707 176.300 0.018 0.000 1.049 275 D CA -0.186 53.830 54.000 0.026 0.000 0.907 275 D CB -0.637 40.204 40.800 0.068 0.000 0.891 275 D HN 0.111 nan 8.370 nan 0.000 0.531 276 N N 0.104 118.803 118.700 -0.002 0.000 2.727 276 N HA -0.182 4.558 4.740 0.000 0.000 0.251 276 N C -1.022 174.508 175.510 0.034 0.000 1.040 276 N CA 0.781 53.829 53.050 -0.003 0.000 0.712 276 N CB -1.233 37.243 38.487 -0.018 0.000 0.912 276 N HN 0.534 nan 8.380 nan 0.000 0.545 277 K N -0.794 119.639 120.400 0.055 0.000 2.523 277 K HA 0.594 4.914 4.320 0.000 0.000 0.257 277 K C -0.737 175.913 176.600 0.083 0.000 0.932 277 K CA -0.680 55.660 56.287 0.088 0.000 0.812 277 K CB 2.548 35.119 32.500 0.117 0.000 1.326 277 K HN -0.098 nan 8.250 nan 0.000 0.433 278 V N 2.222 122.183 119.914 0.078 0.000 2.370 278 V HA 0.391 4.511 4.120 0.000 0.000 0.283 278 V C -0.258 175.882 176.094 0.076 0.000 1.023 278 V CA -0.574 61.768 62.300 0.070 0.000 0.857 278 V CB 1.340 33.189 31.823 0.044 0.000 0.985 278 V HN 0.932 nan 8.190 nan 0.000 0.443 279 T N 3.959 118.584 114.554 0.117 0.000 2.797 279 T HA 0.768 5.118 4.350 0.000 0.000 0.279 279 T C -0.658 174.026 174.700 -0.028 0.000 0.991 279 T CA -0.686 61.441 62.100 0.044 0.000 0.979 279 T CB 1.246 70.238 68.868 0.206 0.000 0.943 279 T HN 0.318 nan 8.240 nan 0.000 0.444 280 L N 2.582 123.657 121.223 -0.246 0.000 2.325 280 L HA 0.719 5.059 4.340 0.000 0.000 0.279 280 L C -0.914 175.732 176.870 -0.374 0.000 1.054 280 L CA -0.922 53.832 54.840 -0.143 0.000 0.804 280 L CB 1.041 43.064 42.059 -0.060 0.000 1.200 280 L HN 0.696 nan 8.230 nan 0.000 0.436 281 W N 2.105 123.480 121.300 0.125 0.000 3.107 281 W HA 0.660 5.321 4.660 0.000 0.000 0.331 281 W C -0.685 176.086 176.519 0.420 0.000 1.204 281 W CA -0.665 56.832 57.345 0.253 0.000 1.184 281 W CB 1.764 31.362 29.460 0.230 0.000 1.421 281 W HN 0.370 nan 8.180 nan 0.000 0.544 282 K N -0.494 120.328 120.400 0.703 0.000 2.578 282 K HA 0.549 4.869 4.320 0.000 0.000 0.287 282 K C -1.206 175.434 176.600 0.066 0.000 1.010 282 K CA -1.126 55.444 56.287 0.471 0.000 0.889 282 K CB 1.902 34.555 32.500 0.255 0.000 1.514 282 K HN 0.449 nan 8.250 nan 0.000 0.424 283 E N 1.312 121.279 120.200 -0.390 0.000 2.331 283 E HA 0.069 4.419 4.350 0.000 0.000 0.272 283 E C -0.397 176.084 176.600 -0.198 0.000 1.036 283 E CA -0.688 55.396 56.400 -0.527 0.000 0.864 283 E CB 0.772 30.075 29.700 -0.663 0.000 1.035 283 E HN 0.591 nan 8.360 nan 0.000 0.408 284 N N 2.361 120.976 118.700 -0.142 0.000 2.405 284 N HA 0.057 4.797 4.740 0.000 0.000 0.269 284 N C 0.791 176.259 175.510 -0.070 0.000 1.249 284 N CA -0.442 52.569 53.050 -0.064 0.000 0.974 284 N CB 0.398 38.873 38.487 -0.021 0.000 1.204 284 N HN 0.429 nan 8.380 nan 0.000 0.565 285 L N -0.899 120.301 121.223 -0.038 0.000 2.081 285 L HA -0.145 4.195 4.340 0.000 0.000 0.212 285 L C 1.487 178.338 176.870 -0.032 0.000 1.080 285 L CA 1.540 56.362 54.840 -0.030 0.000 0.754 285 L CB -0.367 41.683 42.059 -0.015 0.000 0.893 285 L HN 0.605 nan 8.230 nan 0.000 0.433 286 E N -0.461 119.721 120.200 -0.031 0.000 2.489 286 E HA 0.028 4.378 4.350 0.000 0.000 0.193 286 E C 1.486 178.063 176.600 -0.038 0.000 1.057 286 E CA 0.791 57.177 56.400 -0.023 0.000 0.866 286 E CB 0.351 30.045 29.700 -0.010 0.000 0.916 286 E HN 0.537 nan 8.360 nan 0.000 0.500 287 G N 1.662 110.414 108.800 -0.080 0.000 2.141 287 G HA2 -0.270 3.690 3.960 0.000 0.000 0.242 287 G HA3 -0.270 3.690 3.960 0.000 0.000 0.242 287 G C 0.226 175.014 174.900 -0.187 0.000 0.982 287 G CA 0.178 45.198 45.100 -0.134 0.000 0.662 287 G HN 0.119 nan 8.290 nan 0.000 0.527 288 K N -0.213 120.119 120.400 -0.115 0.000 2.174 288 K HA 0.519 4.839 4.320 0.000 0.000 0.275 288 K C 0.022 176.586 176.600 -0.060 0.000 1.015 288 K CA -0.562 55.705 56.287 -0.032 0.000 0.933 288 K CB 0.319 32.845 32.500 0.042 0.000 1.025 288 K HN 0.275 nan 8.250 nan 0.000 0.463 289 W N 2.931 124.314 121.300 0.138 0.000 2.287 289 W HA 0.207 4.867 4.660 0.000 0.000 0.313 289 W C 0.398 177.110 176.519 0.322 0.000 1.267 289 W CA -0.095 57.382 57.345 0.219 0.000 1.201 289 W CB 0.498 30.055 29.460 0.161 0.000 1.196 289 W HN 0.519 nan 8.180 nan 0.000 0.536 290 E N 2.971 123.521 120.200 0.584 0.000 2.383 290 E HA 0.487 4.837 4.350 0.000 0.000 0.275 290 E C -2.811 173.960 176.600 0.284 0.000 0.918 290 E CA -2.767 53.891 56.400 0.429 0.000 0.764 290 E CB 1.933 31.755 29.700 0.202 0.000 1.252 290 E HN -0.031 nan 8.360 nan 0.000 0.449 291 P HA -0.031 nan 4.420 nan 0.000 0.261 291 P C -0.472 176.734 177.300 -0.158 0.000 1.173 291 P CA 0.511 63.381 63.100 -0.383 0.000 0.760 291 P CB 0.670 32.176 31.700 -0.324 0.000 0.783 292 A N 2.926 125.638 122.820 -0.178 0.000 2.589 292 A HA 0.623 4.943 4.320 0.000 0.000 0.283 292 A C 0.603 178.146 177.584 -0.069 0.000 1.187 292 A CA 0.400 52.405 52.037 -0.052 0.000 0.957 292 A CB -0.338 18.687 19.000 0.042 0.000 1.175 292 A HN 0.720 nan 8.150 nan 0.000 0.532 293 G N -0.880 107.846 108.800 -0.124 0.000 2.340 293 G HA2 0.336 4.296 3.960 0.000 0.000 0.527 293 G HA3 0.336 4.296 3.960 0.000 0.000 0.527 293 G C -1.136 173.703 174.900 -0.101 0.000 1.381 293 G CA -0.184 44.867 45.100 -0.082 0.000 1.001 293 G HN 0.460 nan 8.290 nan 0.000 0.626 294 E N -1.764 118.415 120.200 -0.035 0.000 2.433 294 E HA 0.683 5.033 4.350 0.000 0.000 0.278 294 E C -1.445 175.168 176.600 0.021 0.000 0.976 294 E CA -0.907 55.499 56.400 0.011 0.000 0.793 294 E CB 2.617 32.367 29.700 0.083 0.000 1.311 294 E HN 0.827 nan 8.360 nan 0.000 0.460 295 V N 2.912 122.842 119.914 0.027 0.000 2.498 295 V HA 0.235 4.355 4.120 0.000 0.000 0.283 295 V C -0.577 175.507 176.094 -0.017 0.000 1.015 295 V CA -0.562 61.699 62.300 -0.065 0.000 0.867 295 V CB 0.896 32.692 31.823 -0.046 0.000 1.025 295 V HN 0.814 nan 8.190 nan 0.000 0.441 296 H N 1.024 120.088 119.070 -0.011 0.000 3.058 296 H HA 0.410 4.966 4.556 0.000 0.000 0.266 296 H C 0.751 176.074 175.328 -0.009 0.000 1.135 296 H CA -0.542 55.503 56.048 -0.006 0.000 1.174 296 H CB 0.115 29.875 29.762 -0.004 0.000 1.581 296 H HN 0.531 nan 8.280 nan 0.000 0.553 297 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 297 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 297 Q CA 0.000 55.731 55.803 -0.120 0.000 1.022 297 Q CB 0.000 28.663 28.738 -0.126 0.000 1.108 297 Q HN 0.000 nan 8.270 nan 0.000 0.481