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_D 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 V N 4.437 124.330 119.914 -0.035 0.000 2.432 2 V HA 0.470 4.590 4.120 0.000 0.000 0.271 2 V C -0.495 175.531 176.094 -0.114 0.000 1.046 2 V CA -0.393 61.876 62.300 -0.052 0.000 0.945 2 V CB 1.115 32.907 31.823 -0.052 0.000 0.992 2 V HN 0.588 nan 8.190 nan 0.000 0.471 3 V N 6.831 126.668 119.914 -0.127 0.000 2.495 3 V HA 0.521 4.641 4.120 0.000 0.000 0.298 3 V C -0.163 175.732 176.094 -0.332 0.000 1.031 3 V CA -0.502 61.691 62.300 -0.178 0.000 0.871 3 V CB 1.929 33.693 31.823 -0.099 0.000 0.988 3 V HN 0.668 nan 8.190 nan 0.000 0.432 4 I N 4.214 124.541 120.570 -0.406 0.000 2.405 4 I HA 0.608 4.779 4.170 0.000 0.000 0.280 4 I C 0.460 176.410 176.117 -0.278 0.000 1.027 4 I CA -0.358 60.621 61.300 -0.534 0.000 1.161 4 I CB 1.444 38.962 38.000 -0.804 0.000 1.300 4 I HN 0.702 nan 8.210 nan 0.000 0.463 5 A N 5.154 127.881 122.820 -0.154 0.000 2.310 5 A HA 0.476 4.796 4.320 0.000 0.000 0.299 5 A C 0.550 178.102 177.584 -0.055 0.000 1.147 5 A CA -0.392 51.595 52.037 -0.083 0.000 0.818 5 A CB 0.243 19.219 19.000 -0.041 0.000 1.096 5 A HN 0.831 nan 8.150 nan 0.000 0.495 6 N N -0.141 118.536 118.700 -0.039 0.000 2.696 6 N HA -0.215 4.525 4.740 0.000 0.000 0.256 6 N C 0.800 176.300 175.510 -0.017 0.000 1.031 6 N CA 0.960 54.002 53.050 -0.014 0.000 0.730 6 N CB -1.418 37.070 38.487 0.001 0.000 0.894 6 N HN 0.977 nan 8.380 nan 0.000 0.544 7 A N -0.229 122.563 122.820 -0.047 0.000 2.014 7 A HA -0.049 4.271 4.320 0.000 0.000 0.218 7 A C 0.668 178.016 177.584 -0.393 0.000 1.163 7 A CA 1.170 53.157 52.037 -0.084 0.000 0.652 7 A CB 0.150 19.115 19.000 -0.059 0.000 0.808 7 A HN 0.591 nan 8.150 nan 0.000 0.449 8 H N -2.496 116.601 119.070 0.044 0.000 2.980 8 H HA 0.209 4.765 4.556 0.000 0.000 0.367 8 H C 0.204 175.528 175.328 -0.007 0.000 1.206 8 H CA -0.585 55.470 56.048 0.011 0.000 1.126 8 H CB 1.158 30.913 29.762 -0.012 0.000 1.838 8 H HN 0.267 nan 8.280 nan 0.000 0.552 9 N N 0.373 119.141 118.700 0.113 0.000 2.376 9 N HA -0.072 4.668 4.740 0.000 0.000 0.177 9 N C -0.279 175.250 175.510 0.032 0.000 1.024 9 N CA 0.463 53.544 53.050 0.051 0.000 0.893 9 N CB 0.691 39.197 38.487 0.031 0.000 0.980 9 N HN 0.523 nan 8.380 nan 0.000 0.439 10 E N 0.639 120.859 120.200 0.033 0.000 2.254 10 E HA 0.226 4.576 4.350 0.000 0.000 0.258 10 E C 0.104 176.658 176.600 -0.076 0.000 1.033 10 E CA -0.795 55.591 56.400 -0.024 0.000 0.893 10 E CB 1.263 30.939 29.700 -0.040 0.000 1.204 10 E HN 0.116 nan 8.360 nan 0.000 0.425 11 L N 1.306 122.448 121.223 -0.135 0.000 2.653 11 L HA -0.090 4.250 4.340 0.000 0.000 0.288 11 L C 0.411 177.020 176.870 -0.435 0.000 1.243 11 L CA 0.726 55.408 54.840 -0.263 0.000 0.906 11 L CB -0.399 41.479 42.059 -0.301 0.000 1.154 11 L HN 0.258 nan 8.230 nan 0.000 0.498 12 I N 3.787 124.157 120.570 -0.332 0.000 2.321 12 I HA 0.126 4.296 4.170 0.000 0.000 0.291 12 I C 0.834 176.792 176.117 -0.266 0.000 0.998 12 I CA -0.526 60.615 61.300 -0.266 0.000 1.227 12 I CB 1.240 39.222 38.000 -0.029 0.000 1.368 12 I HN 0.608 nan 8.210 nan 0.000 0.466 13 H N 2.838 121.937 119.070 0.049 0.000 2.639 13 H HA 0.267 4.823 4.556 0.000 0.000 0.267 13 H C -0.385 175.037 175.328 0.157 0.000 0.958 13 H CA 0.315 56.458 56.048 0.157 0.000 1.221 13 H CB 0.767 30.686 29.762 0.262 0.000 1.446 13 H HN 0.536 nan 8.280 nan 0.000 0.512 14 D N -0.583 119.937 120.400 0.201 0.000 2.706 14 D HA 0.504 5.144 4.640 0.000 0.000 0.225 14 D C -1.442 174.943 176.300 0.142 0.000 1.241 14 D CA -0.451 53.652 54.000 0.172 0.000 0.784 14 D CB 1.950 42.856 40.800 0.176 0.000 1.521 14 D HN 0.151 nan 8.370 nan 0.000 0.461 15 A N 1.665 124.572 122.820 0.145 0.000 2.437 15 A HA 0.678 4.998 4.320 0.000 0.000 0.293 15 A C -1.632 176.064 177.584 0.186 0.000 1.038 15 A CA -0.513 51.618 52.037 0.157 0.000 0.708 15 A CB 1.375 20.444 19.000 0.114 0.000 1.251 15 A HN 0.329 nan 8.150 nan 0.000 0.409 16 V N 3.496 123.573 119.914 0.272 0.000 2.623 16 V HA 0.376 4.496 4.120 0.000 0.000 0.304 16 V C -0.186 176.192 176.094 0.473 0.000 1.054 16 V CA -0.430 62.084 62.300 0.357 0.000 0.882 16 V CB 1.699 33.781 31.823 0.431 0.000 1.002 16 V HN 0.870 nan 8.190 nan 0.000 0.424 17 L N 4.555 125.912 121.223 0.224 0.000 2.397 17 L HA 0.331 4.671 4.340 0.000 0.000 0.271 17 L C 0.632 177.308 176.870 -0.324 0.000 1.148 17 L CA -0.264 54.583 54.840 0.012 0.000 0.825 17 L CB 0.941 42.979 42.059 -0.034 0.000 1.117 17 L HN 0.863 nan 8.230 nan 0.000 0.456 18 D N 1.377 121.222 120.400 -0.924 0.000 2.393 18 D HA -0.144 4.496 4.640 0.000 0.000 0.246 18 D C 0.859 176.862 176.300 -0.495 0.000 1.275 18 D CA -0.029 53.200 54.000 -1.285 0.000 0.979 18 D CB 0.349 40.072 40.800 -1.795 0.000 1.101 18 D HN 0.495 nan 8.370 nan 0.000 0.505 19 Y N -0.483 119.488 120.300 -0.549 0.000 2.165 19 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 19 Y C 1.588 177.209 175.900 -0.464 0.000 1.155 19 Y CA 1.530 59.321 58.100 -0.516 0.000 1.164 19 Y CB -0.209 37.803 38.460 -0.746 0.000 0.978 19 Y HN 0.402 nan 8.280 nan 0.000 0.513 20 Y N -0.485 119.793 120.300 -0.037 0.000 2.490 20 Y HA 0.217 4.767 4.550 0.001 0.000 0.281 20 Y C 1.769 177.603 175.900 -0.110 0.000 1.174 20 Y CA 0.053 58.118 58.100 -0.059 0.000 1.295 20 Y CB -0.068 38.377 38.460 -0.025 0.000 1.062 20 Y HN 0.195 nan 8.280 nan 0.000 0.522 21 G N 1.730 110.498 108.800 -0.054 0.000 2.249 21 G HA2 -0.362 3.598 3.960 0.000 0.000 0.273 21 G HA3 -0.362 3.598 3.960 0.000 0.000 0.273 21 G C 0.804 175.694 174.900 -0.016 0.000 1.036 21 G CA 0.931 45.995 45.100 -0.060 0.000 0.824 21 G HN 0.627 nan 8.290 nan 0.000 0.504 22 K N -1.472 118.921 120.400 -0.010 0.000 2.438 22 K HA 0.372 4.693 4.320 0.000 0.000 0.206 22 K C 0.710 177.334 176.600 0.040 0.000 1.081 22 K CA -0.473 55.829 56.287 0.026 0.000 1.053 22 K CB 0.922 33.446 32.500 0.041 0.000 0.908 22 K HN 0.307 nan 8.250 nan 0.000 0.556 23 R N 1.051 121.533 120.500 -0.029 0.000 2.686 23 R HA 0.451 4.791 4.340 0.000 0.000 0.283 23 R C -1.751 174.603 176.300 0.089 0.000 0.978 23 R CA -0.990 55.148 56.100 0.064 0.000 0.897 23 R CB 1.979 32.326 30.300 0.079 0.000 1.192 23 R HN 0.009 nan 8.270 nan 0.000 0.457 24 L N 1.614 123.012 121.223 0.291 0.000 2.346 24 L HA 0.776 5.116 4.340 0.000 0.000 0.276 24 L C -1.144 176.029 176.870 0.505 0.000 1.006 24 L CA -0.401 54.656 54.840 0.362 0.000 0.817 24 L CB 1.935 44.142 42.059 0.247 0.000 1.272 24 L HN 0.815 nan 8.230 nan 0.000 0.421 25 A N 2.573 125.708 122.820 0.525 0.000 2.331 25 A HA 0.816 5.136 4.320 0.000 0.000 0.320 25 A C -0.464 177.244 177.584 0.208 0.000 1.138 25 A CA -0.026 52.166 52.037 0.260 0.000 0.790 25 A CB 0.952 19.948 19.000 -0.006 0.000 1.206 25 A HN 0.806 nan 8.150 nan 0.000 0.470 26 T N -1.264 113.405 114.554 0.191 0.000 2.893 26 T HA 0.710 5.061 4.350 0.000 0.000 0.291 26 T C -0.298 174.524 174.700 0.204 0.000 1.028 26 T CA -0.437 61.817 62.100 0.258 0.000 0.995 26 T CB 0.793 69.926 68.868 0.442 0.000 1.051 26 T HN 1.749 nan 8.240 nan 0.000 0.470 27 C N 0.188 119.531 119.300 0.073 0.000 2.888 27 C HA 0.962 5.422 4.460 0.000 0.000 0.308 27 C C -0.328 174.482 174.990 -0.300 0.000 1.213 27 C CA -0.730 58.216 59.018 -0.119 0.000 1.461 27 C CB 0.965 28.673 27.740 -0.052 0.000 1.934 27 C HN 1.182 nan 8.230 nan 0.000 0.474 28 S N 0.650 116.103 115.700 -0.412 0.000 2.618 28 S HA 0.565 5.035 4.470 0.000 0.000 0.277 28 S C 0.709 175.214 174.600 -0.159 0.000 1.138 28 S CA -0.061 57.882 58.200 -0.429 0.000 0.844 28 S CB 1.949 64.618 63.200 -0.886 0.000 1.127 28 S HN 0.943 nan 8.310 nan 0.000 0.474 29 S N 1.333 116.990 115.700 -0.072 0.000 2.493 29 S HA -0.108 4.362 4.470 0.000 0.000 0.243 29 S C 1.080 175.616 174.600 -0.107 0.000 0.991 29 S CA 1.608 59.776 58.200 -0.055 0.000 0.957 29 S CB -0.553 62.669 63.200 0.037 0.000 0.756 29 S HN 0.820 nan 8.310 nan 0.000 0.521 30 D N 0.714 121.049 120.400 -0.109 0.000 2.352 30 D HA -0.037 4.603 4.640 0.000 0.000 0.232 30 D C 0.410 176.681 176.300 -0.050 0.000 1.055 30 D CA 0.186 54.153 54.000 -0.056 0.000 0.891 30 D CB -0.505 40.293 40.800 -0.004 0.000 0.897 30 D HN 0.292 nan 8.370 nan 0.000 0.529 31 K N -1.530 118.816 120.400 -0.089 0.000 3.446 31 K HA -0.161 4.159 4.320 0.000 0.000 0.312 31 K C -0.049 176.551 176.600 0.001 0.000 1.329 31 K CA 1.239 57.498 56.287 -0.048 0.000 0.935 31 K CB -2.672 29.829 32.500 0.002 0.000 1.281 31 K HN 0.568 nan 8.250 nan 0.000 0.457 32 T N -1.905 112.627 114.554 -0.037 0.000 2.924 32 T HA 0.745 5.095 4.350 0.000 0.000 0.291 32 T C -0.109 174.554 174.700 -0.062 0.000 1.045 32 T CA -1.163 60.923 62.100 -0.023 0.000 1.015 32 T CB 1.905 70.780 68.868 0.012 0.000 1.103 32 T HN 0.064 nan 8.240 nan 0.000 0.496 33 I N 1.461 121.932 120.570 -0.166 0.000 2.460 33 I HA 0.522 4.692 4.170 0.000 0.000 0.298 33 I C 0.144 176.103 176.117 -0.265 0.000 0.989 33 I CA -0.974 60.184 61.300 -0.236 0.000 1.173 33 I CB 1.527 39.227 38.000 -0.501 0.000 1.338 33 I HN 0.751 nan 8.210 nan 0.000 0.456 34 K N 5.179 125.470 120.400 -0.182 0.000 2.270 34 K HA 0.616 4.936 4.320 0.000 0.000 0.255 34 K C -1.048 175.280 176.600 -0.454 0.000 0.936 34 K CA -0.685 55.372 56.287 -0.385 0.000 0.809 34 K CB 2.518 34.752 32.500 -0.444 0.000 1.131 34 K HN 0.345 nan 8.250 nan 0.000 0.427 35 I N 4.224 124.425 120.570 -0.615 0.000 2.328 35 I HA 0.291 4.461 4.170 0.000 0.000 0.287 35 I C -0.611 175.280 176.117 -0.378 0.000 1.012 35 I CA -0.473 60.565 61.300 -0.437 0.000 1.195 35 I CB 0.229 37.830 38.000 -0.665 0.000 1.350 35 I HN 0.458 nan 8.210 nan 0.000 0.464 36 F N 3.889 123.861 119.950 0.037 0.000 2.421 36 F HA 0.331 4.858 4.527 0.000 0.000 0.337 36 F C 0.984 176.857 175.800 0.121 0.000 1.105 36 F CA -0.693 57.356 58.000 0.082 0.000 1.049 36 F CB 1.203 40.254 39.000 0.086 0.000 1.139 36 F HN 0.433 nan 8.300 nan 0.000 0.479 37 E N 2.427 122.803 120.200 0.293 0.000 2.229 37 E HA 0.427 4.777 4.350 0.000 0.000 0.283 37 E C -1.536 175.191 176.600 0.211 0.000 1.030 37 E CA -0.428 56.102 56.400 0.217 0.000 0.836 37 E CB 1.127 30.923 29.700 0.159 0.000 1.068 37 E HN 0.452 nan 8.360 nan 0.000 0.401 38 V N 3.589 123.595 119.914 0.154 0.000 2.326 38 V HA 0.429 4.550 4.120 0.000 0.000 0.281 38 V C -0.169 175.970 176.094 0.075 0.000 1.015 38 V CA -0.161 62.209 62.300 0.117 0.000 0.823 38 V CB 0.834 32.704 31.823 0.079 0.000 1.009 38 V HN 0.783 nan 8.190 nan 0.000 0.436 39 E N 3.223 123.464 120.200 0.068 0.000 2.267 39 E HA 0.666 5.016 4.350 0.000 0.000 0.248 39 E C 0.634 177.253 176.600 0.032 0.000 0.899 39 E CA 0.165 56.590 56.400 0.041 0.000 0.764 39 E CB 1.198 30.919 29.700 0.035 0.000 1.227 39 E HN 1.682 nan 8.360 nan 0.000 0.421 40 G N 0.916 109.731 108.800 0.024 0.000 2.514 40 G HA2 -0.065 3.895 3.960 0.000 0.000 0.265 40 G HA3 -0.065 3.895 3.960 0.000 0.000 0.265 40 G C 1.203 176.117 174.900 0.023 0.000 1.150 40 G CA 0.980 46.091 45.100 0.018 0.000 0.959 40 G HN 1.677 nan 8.290 nan 0.000 0.556 41 E N -0.001 120.214 120.200 0.024 0.000 2.479 41 E HA 0.464 4.814 4.350 0.000 0.000 0.193 41 E C 1.582 178.215 176.600 0.055 0.000 1.049 41 E CA 1.876 58.293 56.400 0.028 0.000 0.870 41 E CB -0.269 29.441 29.700 0.018 0.000 0.944 41 E HN 1.776 nan 8.360 nan 0.000 0.492 42 T N -1.177 113.413 114.554 0.059 0.000 2.927 42 T HA 0.544 4.895 4.350 0.000 0.000 0.281 42 T C -0.013 174.772 174.700 0.142 0.000 0.998 42 T CA -0.144 62.000 62.100 0.073 0.000 1.019 42 T CB 1.144 70.026 68.868 0.023 0.000 1.061 42 T HN 0.560 nan 8.240 nan 0.000 0.518 43 H N -0.825 118.261 119.070 0.026 0.000 3.046 43 H HA 0.626 5.183 4.556 0.000 0.000 0.361 43 H C -1.684 173.703 175.328 0.099 0.000 1.235 43 H CA -1.070 55.013 56.048 0.059 0.000 1.146 43 H CB 1.914 31.684 29.762 0.014 0.000 1.859 43 H HN 1.022 nan 8.280 nan 0.000 0.548 44 K N 2.243 122.722 120.400 0.131 0.000 2.546 44 K HA 0.388 4.709 4.320 0.000 0.000 0.264 44 K C -1.518 175.222 176.600 0.233 0.000 0.937 44 K CA -1.123 55.215 56.287 0.084 0.000 0.833 44 K CB 2.672 35.172 32.500 0.001 0.000 1.378 44 K HN 0.260 nan 8.250 nan 0.000 0.432 45 L N 3.681 124.998 121.223 0.156 0.000 2.462 45 L HA 0.094 4.434 4.340 0.000 0.000 0.272 45 L C 0.443 177.252 176.870 -0.103 0.000 1.166 45 L CA -0.020 54.747 54.840 -0.122 0.000 0.880 45 L CB 0.199 42.157 42.059 -0.169 0.000 1.142 45 L HN 0.833 nan 8.230 nan 0.000 0.473 46 I N 2.366 122.846 120.570 -0.151 0.000 2.810 46 I HA 0.240 4.410 4.170 0.000 0.000 0.262 46 I C 0.204 176.284 176.117 -0.063 0.000 1.131 46 I CA 0.669 61.949 61.300 -0.033 0.000 1.453 46 I CB -0.448 37.599 38.000 0.078 0.000 1.161 46 I HN 0.584 nan 8.210 nan 0.000 0.444 47 D N -0.461 119.817 120.400 -0.203 0.000 2.706 47 D HA 0.220 4.860 4.640 0.000 0.000 0.227 47 D C -1.125 174.980 176.300 -0.325 0.000 1.233 47 D CA -0.039 53.846 54.000 -0.192 0.000 0.768 47 D CB 2.266 43.005 40.800 -0.102 0.000 1.490 47 D HN -0.189 nan 8.370 nan 0.000 0.458 48 T N 2.186 116.594 114.554 -0.243 0.000 2.794 48 T HA 0.545 4.896 4.350 0.000 0.000 0.280 48 T C 0.100 174.645 174.700 -0.259 0.000 0.987 48 T CA -0.512 61.431 62.100 -0.261 0.000 0.993 48 T CB 0.699 69.466 68.868 -0.168 0.000 0.939 48 T HN 0.124 nan 8.240 nan 0.000 0.449 49 L N 4.209 125.197 121.223 -0.392 0.000 2.265 49 L HA 0.505 4.845 4.340 0.000 0.000 0.289 49 L C 0.869 177.578 176.870 -0.268 0.000 1.033 49 L CA -0.849 53.685 54.840 -0.511 0.000 0.814 49 L CB 0.882 42.170 42.059 -1.285 0.000 1.203 49 L HN 0.710 nan 8.230 nan 0.000 0.423 50 T N -1.189 113.343 114.554 -0.036 0.000 2.925 50 T HA 0.813 5.163 4.350 0.000 0.000 0.285 50 T C 0.593 175.431 174.700 0.229 0.000 1.021 50 T CA 0.133 62.281 62.100 0.081 0.000 1.042 50 T CB 2.354 71.254 68.868 0.054 0.000 1.037 50 T HN 0.778 nan 8.240 nan 0.000 0.481 51 G N 0.677 109.584 108.800 0.179 0.000 3.758 51 G HA2 0.016 3.976 3.960 0.000 0.000 0.206 51 G HA3 0.016 3.976 3.960 0.000 0.000 0.206 51 G C -0.130 174.769 174.900 -0.001 0.000 0.946 51 G CA -0.598 44.565 45.100 0.104 0.000 0.885 51 G HN 0.890 nan 8.290 nan 0.000 0.392 52 H N 0.823 119.968 119.070 0.125 0.000 2.671 52 H HA 0.537 5.094 4.556 0.000 0.000 0.372 52 H C 0.502 175.845 175.328 0.025 0.000 1.227 52 H CA 0.849 56.931 56.048 0.057 0.000 1.426 52 H CB 1.092 30.874 29.762 0.033 0.000 1.480 52 H HN 0.276 nan 8.280 nan 0.000 0.611 53 E N 0.253 120.549 120.200 0.161 0.000 2.693 53 E HA 0.257 4.607 4.350 0.000 0.000 0.214 53 E C 0.021 176.675 176.600 0.090 0.000 0.990 53 E CA -0.283 56.172 56.400 0.092 0.000 1.047 53 E CB 1.305 31.047 29.700 0.070 0.000 1.039 53 E HN 0.708 nan 8.360 nan 0.000 0.475 54 G N 1.148 109.990 108.800 0.069 0.000 2.645 54 G HA2 0.362 4.322 3.960 0.000 0.000 0.292 54 G HA3 0.362 4.322 3.960 0.000 0.000 0.292 54 G C -3.078 171.703 174.900 -0.197 0.000 1.415 54 G CA -1.388 43.719 45.100 0.012 0.000 0.785 54 G HN -0.261 nan 8.290 nan 0.000 0.483 55 P HA 0.215 nan 4.420 nan 0.000 0.264 55 P C -0.073 176.665 177.300 -0.936 0.000 1.183 55 P CA -0.142 62.547 63.100 -0.686 0.000 0.763 55 P CB 0.794 31.840 31.700 -1.090 0.000 0.807 56 V N 4.259 123.788 119.914 -0.642 0.000 2.406 56 V HA 0.126 4.246 4.120 0.000 0.000 0.272 56 V C 0.759 176.617 176.094 -0.394 0.000 1.043 56 V CA 0.081 62.033 62.300 -0.581 0.000 0.915 56 V CB 0.548 32.153 31.823 -0.363 0.000 0.988 56 V HN 0.730 nan 8.190 nan 0.000 0.466 57 W N 3.361 124.565 121.300 -0.160 0.000 2.588 57 W HA 0.271 4.932 4.660 0.001 0.000 0.277 57 W C 1.152 177.655 176.519 -0.027 0.000 1.221 57 W CA -0.390 56.867 57.345 -0.146 0.000 1.355 57 W CB 0.400 29.768 29.460 -0.153 0.000 1.083 57 W HN 0.400 nan 8.180 nan 0.000 0.581 58 R N -0.281 120.327 120.500 0.180 0.000 2.739 58 R HA 0.485 4.825 4.340 0.000 0.000 0.271 58 R C -1.143 175.200 176.300 0.072 0.000 1.010 58 R CA -0.722 55.455 56.100 0.128 0.000 0.897 58 R CB 2.546 32.908 30.300 0.104 0.000 1.236 58 R HN -0.254 nan 8.270 nan 0.000 0.466 59 V N -1.953 118.003 119.914 0.070 0.000 3.078 59 V HA 0.741 4.861 4.120 0.000 0.000 0.311 59 V C -1.258 174.882 176.094 0.076 0.000 1.138 59 V CA -0.836 61.484 62.300 0.034 0.000 1.007 59 V CB 2.419 34.207 31.823 -0.059 0.000 1.045 59 V HN 0.799 nan 8.190 nan 0.000 0.432 60 D N 0.495 120.953 120.400 0.096 0.000 2.927 60 D HA 0.531 5.171 4.640 0.000 0.000 0.219 60 D C -1.665 174.877 176.300 0.403 0.000 1.248 60 D CA -0.128 54.041 54.000 0.281 0.000 0.861 60 D CB 1.704 42.711 40.800 0.344 0.000 1.677 60 D HN 0.638 nan 8.370 nan 0.000 0.511 61 W N 2.651 124.183 121.300 0.386 0.000 2.316 61 W HA 0.670 5.330 4.660 -0.000 0.000 0.321 61 W C 0.572 177.052 176.519 -0.065 0.000 1.203 61 W CA -0.693 56.779 57.345 0.212 0.000 1.214 61 W CB 1.195 30.739 29.460 0.139 0.000 1.169 61 W HN 0.428 nan 8.180 nan 0.000 0.561 62 A N 2.698 125.287 122.820 -0.385 0.000 2.304 62 A HA 0.191 4.512 4.320 0.000 0.000 0.271 62 A C -0.128 177.358 177.584 -0.164 0.000 1.091 62 A CA -0.525 50.999 52.037 -0.854 0.000 0.812 62 A CB 0.109 18.157 19.000 -1.586 0.000 1.056 62 A HN 0.697 nan 8.150 nan 0.000 0.489 63 H N 1.682 120.674 119.070 -0.130 0.000 3.001 63 H HA 0.041 4.597 4.556 0.000 0.000 0.334 63 H C -1.706 173.387 175.328 -0.392 0.000 1.034 63 H CA -0.882 55.003 56.048 -0.270 0.000 1.420 63 H CB 0.945 30.506 29.762 -0.334 0.000 1.405 63 H HN 0.260 nan 8.280 nan 0.000 0.593 64 P HA -0.172 nan 4.420 nan 0.000 0.219 64 P C 1.231 178.388 177.300 -0.238 0.000 1.146 64 P CA 1.934 64.770 63.100 -0.439 0.000 0.808 64 P CB 0.058 31.347 31.700 -0.685 0.000 0.779 65 K N -0.816 119.437 120.400 -0.245 0.000 2.362 65 K HA -0.075 4.245 4.320 0.000 0.000 0.200 65 K C 1.354 177.809 176.600 -0.242 0.000 1.046 65 K CA 1.202 57.318 56.287 -0.284 0.000 0.952 65 K CB -0.982 31.264 32.500 -0.423 0.000 0.753 65 K HN 0.176 nan 8.250 nan 0.000 0.466 66 F N 1.600 121.543 119.950 -0.012 0.000 2.797 66 F HA 0.187 4.714 4.527 0.000 0.000 0.302 66 F C 1.378 177.176 175.800 -0.004 0.000 1.130 66 F CA 0.132 58.125 58.000 -0.012 0.000 1.387 66 F CB 0.474 39.448 39.000 -0.043 0.000 1.107 66 F HN 0.379 nan 8.300 nan 0.000 0.577 67 G N 0.203 109.061 108.800 0.096 0.000 2.500 67 G HA2 -0.181 3.779 3.960 0.000 0.000 0.209 67 G HA3 -0.181 3.779 3.960 0.000 0.000 0.209 67 G C -0.558 174.375 174.900 0.054 0.000 1.283 67 G CA -0.734 44.404 45.100 0.063 0.000 0.960 67 G HN -0.057 nan 8.290 nan 0.000 0.528 68 T N 1.264 115.842 114.554 0.041 0.000 3.005 68 T HA 0.605 4.955 4.350 0.000 0.000 0.323 68 T C 0.213 174.977 174.700 0.106 0.000 1.131 68 T CA 0.218 62.377 62.100 0.098 0.000 0.977 68 T CB -0.159 68.724 68.868 0.024 0.000 1.055 68 T HN 0.565 nan 8.240 nan 0.000 0.562 69 I N 3.458 124.149 120.570 0.201 0.000 2.533 69 I HA 0.492 4.662 4.170 0.000 0.000 0.290 69 I C -0.953 175.298 176.117 0.224 0.000 1.056 69 I CA -1.084 60.293 61.300 0.128 0.000 1.057 69 I CB 2.213 40.127 38.000 -0.143 0.000 1.240 69 I HN 0.317 nan 8.210 nan 0.000 0.423 70 L N 6.053 127.473 121.223 0.327 0.000 2.342 70 L HA 0.907 5.247 4.340 0.000 0.000 0.271 70 L C -0.572 176.567 176.870 0.447 0.000 1.008 70 L CA -0.171 54.782 54.840 0.187 0.000 0.818 70 L CB 1.822 43.770 42.059 -0.184 0.000 1.296 70 L HN 0.682 nan 8.230 nan 0.000 0.427 71 A N 2.195 125.270 122.820 0.426 0.000 2.342 71 A HA 0.850 5.170 4.320 0.000 0.000 0.323 71 A C -0.921 176.783 177.584 0.200 0.000 1.125 71 A CA -0.182 52.014 52.037 0.265 0.000 0.785 71 A CB 1.264 20.233 19.000 -0.051 0.000 1.221 71 A HN 0.776 nan 8.150 nan 0.000 0.463 72 S N 0.046 115.910 115.700 0.274 0.000 2.542 72 S HA 0.754 5.224 4.470 0.000 0.000 0.293 72 S C -0.225 174.487 174.600 0.187 0.000 1.089 72 S CA -0.403 57.948 58.200 0.252 0.000 0.961 72 S CB 0.752 64.225 63.200 0.456 0.000 1.062 72 S HN 1.832 nan 8.310 nan 0.000 0.483 73 C N 0.079 119.402 119.300 0.038 0.000 2.779 73 C HA 0.998 5.458 4.460 0.000 0.000 0.314 73 C C -0.136 174.741 174.990 -0.189 0.000 1.231 73 C CA -0.534 58.489 59.018 0.008 0.000 1.652 73 C CB 0.892 28.654 27.740 0.038 0.000 2.198 73 C HN 1.188 nan 8.230 nan 0.000 0.483 74 S N -0.166 115.444 115.700 -0.149 0.000 2.570 74 S HA 0.430 4.900 4.470 0.000 0.000 0.270 74 S C -0.060 174.517 174.600 -0.039 0.000 1.149 74 S CA -0.382 57.624 58.200 -0.324 0.000 0.837 74 S CB 1.003 63.884 63.200 -0.532 0.000 1.124 74 S HN 1.263 nan 8.310 nan 0.000 0.465 75 Y N 2.726 122.861 120.300 -0.275 0.000 2.228 75 Y HA -0.212 4.338 4.550 0.000 0.000 0.285 75 Y C 1.767 177.693 175.900 0.045 0.000 1.178 75 Y CA 3.033 61.175 58.100 0.070 0.000 1.202 75 Y CB -0.249 38.186 38.460 -0.042 0.000 0.974 75 Y HN 0.874 nan 8.280 nan 0.000 0.527 76 D N -1.214 119.205 120.400 0.031 0.000 2.392 76 D HA 0.014 4.654 4.640 0.000 0.000 0.228 76 D C 1.823 178.109 176.300 -0.024 0.000 1.003 76 D CA 1.003 55.007 54.000 0.006 0.000 0.917 76 D CB -0.815 40.043 40.800 0.097 0.000 0.890 76 D HN 0.478 nan 8.370 nan 0.000 0.532 77 G N -0.360 108.426 108.800 -0.023 0.000 2.159 77 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 77 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 77 G C 0.150 175.064 174.900 0.024 0.000 0.977 77 G CA 0.321 45.412 45.100 -0.015 0.000 0.652 77 G HN 0.514 nan 8.290 nan 0.000 0.531 78 K N -0.420 120.024 120.400 0.074 0.000 2.156 78 K HA 0.698 5.018 4.320 0.000 0.000 0.250 78 K C -0.426 176.275 176.600 0.168 0.000 0.955 78 K CA -0.866 55.469 56.287 0.080 0.000 0.855 78 K CB 2.736 35.263 32.500 0.045 0.000 1.101 78 K HN 0.004 nan 8.250 nan 0.000 0.434 79 V N 3.799 123.789 119.914 0.127 0.000 2.417 79 V HA 0.368 4.488 4.120 0.000 0.000 0.291 79 V C -0.488 175.641 176.094 0.057 0.000 1.024 79 V CA -0.785 61.607 62.300 0.153 0.000 0.861 79 V CB 1.183 33.097 31.823 0.151 0.000 0.985 79 V HN 0.544 nan 8.190 nan 0.000 0.436 80 L N 5.898 127.153 121.223 0.054 0.000 2.334 80 L HA 0.661 5.001 4.340 0.000 0.000 0.273 80 L C -0.745 175.922 176.870 -0.338 0.000 1.013 80 L CA -0.598 54.073 54.840 -0.282 0.000 0.816 80 L CB 2.154 43.885 42.059 -0.547 0.000 1.278 80 L HN 0.462 nan 8.230 nan 0.000 0.431 81 I N 1.104 121.347 120.570 -0.544 0.000 2.418 81 I HA 0.332 4.503 4.170 0.000 0.000 0.287 81 I C -1.296 174.579 176.117 -0.404 0.000 1.008 81 I CA -0.268 60.839 61.300 -0.322 0.000 1.104 81 I CB 1.488 39.358 38.000 -0.216 0.000 1.264 81 I HN 0.436 nan 8.210 nan 0.000 0.438 82 W N 5.681 127.042 121.300 0.103 0.000 2.736 82 W HA 0.671 5.331 4.660 0.000 0.000 0.335 82 W C -0.307 176.355 176.519 0.238 0.000 1.059 82 W CA -0.812 56.666 57.345 0.222 0.000 1.226 82 W CB 1.184 30.846 29.460 0.337 0.000 1.416 82 W HN 0.201 nan 8.180 nan 0.000 0.505 83 K N 1.595 122.197 120.400 0.336 0.000 2.375 83 K HA 0.345 4.665 4.320 0.000 0.000 0.249 83 K C -1.113 175.252 176.600 -0.392 0.000 0.942 83 K CA -0.694 55.586 56.287 -0.012 0.000 0.806 83 K CB 2.191 34.709 32.500 0.030 0.000 1.227 83 K HN 0.644 nan 8.250 nan 0.000 0.430 84 E N 2.903 122.629 120.200 -0.789 0.000 2.134 84 E HA 0.117 4.467 4.350 0.000 0.000 0.278 84 E C -1.492 174.873 176.600 -0.392 0.000 0.959 84 E CA -0.395 55.432 56.400 -0.955 0.000 0.783 84 E CB 1.402 30.322 29.700 -1.300 0.000 1.095 84 E HN 0.535 nan 8.360 nan 0.000 0.399 85 E N 4.166 124.217 120.200 -0.249 0.000 2.234 85 E HA 0.201 4.551 4.350 0.000 0.000 0.266 85 E C -0.770 175.779 176.600 -0.085 0.000 0.877 85 E CA -0.555 55.773 56.400 -0.119 0.000 0.758 85 E CB 0.747 30.413 29.700 -0.057 0.000 1.170 85 E HN 0.577 nan 8.360 nan 0.000 0.415 86 N N 3.511 122.175 118.700 -0.060 0.000 2.714 86 N HA -0.286 4.455 4.740 0.000 0.000 0.252 86 N C 0.568 176.061 175.510 -0.029 0.000 1.014 86 N CA 1.392 54.422 53.050 -0.034 0.000 0.735 86 N CB -0.933 37.544 38.487 -0.017 0.000 0.924 86 N HN 0.987 nan 8.380 nan 0.000 0.540 87 G N -0.957 107.815 108.800 -0.048 0.000 2.284 87 G HA2 -0.344 3.616 3.960 0.000 0.000 0.247 87 G HA3 -0.344 3.616 3.960 0.000 0.000 0.247 87 G C 0.191 175.095 174.900 0.007 0.000 1.012 87 G CA 0.593 45.686 45.100 -0.011 0.000 0.618 87 G HN 0.508 nan 8.290 nan 0.000 0.521 88 R N -0.699 119.789 120.500 -0.020 0.000 2.474 88 R HA 0.542 4.883 4.340 0.000 0.000 0.295 88 R C -0.593 175.701 176.300 -0.009 0.000 0.980 88 R CA -0.713 55.418 56.100 0.051 0.000 0.934 88 R CB 0.927 31.266 30.300 0.065 0.000 1.101 88 R HN 0.200 nan 8.270 nan 0.000 0.469 89 W N 0.806 122.147 121.300 0.067 0.000 2.359 89 W HA 0.391 5.051 4.660 0.000 0.000 0.344 89 W C 0.294 176.894 176.519 0.134 0.000 1.170 89 W CA 0.262 57.666 57.345 0.100 0.000 1.296 89 W CB 1.536 31.033 29.460 0.061 0.000 1.197 89 W HN 0.604 nan 8.180 nan 0.000 0.618 90 S N 0.244 116.221 115.700 0.463 0.000 2.615 90 S HA 0.284 4.755 4.470 0.000 0.000 0.268 90 S C -1.393 173.475 174.600 0.447 0.000 1.146 90 S CA -1.249 57.185 58.200 0.391 0.000 0.818 90 S CB 1.539 64.865 63.200 0.211 0.000 1.111 90 S HN 0.554 nan 8.310 nan 0.000 0.465 91 Q N 0.581 120.547 119.800 0.277 0.000 2.267 91 Q HA 0.567 4.908 4.340 0.000 0.000 0.255 91 Q C 0.325 176.303 176.000 -0.036 0.000 0.923 91 Q CA -0.488 55.283 55.803 -0.053 0.000 0.925 91 Q CB 0.680 29.241 28.738 -0.296 0.000 1.195 91 Q HN 0.819 nan 8.270 nan 0.000 0.417 92 I N -0.175 120.356 120.570 -0.066 0.000 4.403 92 I HA 0.618 4.788 4.170 0.000 0.000 0.331 92 I C 0.053 176.213 176.117 0.071 0.000 1.327 92 I CA -0.482 60.851 61.300 0.055 0.000 1.175 92 I CB 0.955 39.063 38.000 0.180 0.000 1.165 92 I HN 0.391 nan 8.210 nan 0.000 0.413 93 A N 0.816 123.607 122.820 -0.049 0.000 2.604 93 A HA 0.787 5.107 4.320 0.000 0.000 0.295 93 A C -1.384 176.131 177.584 -0.114 0.000 1.067 93 A CA -0.464 51.573 52.037 0.000 0.000 0.683 93 A CB 1.946 21.052 19.000 0.176 0.000 1.281 93 A HN -0.053 nan 8.150 nan 0.000 0.407 94 V N 1.692 121.573 119.914 -0.053 0.000 2.577 94 V HA 0.463 4.583 4.120 0.000 0.000 0.303 94 V C -0.994 175.122 176.094 0.037 0.000 1.042 94 V CA -0.407 61.854 62.300 -0.066 0.000 0.872 94 V CB 1.737 33.502 31.823 -0.095 0.000 0.998 94 V HN 1.000 nan 8.190 nan 0.000 0.423 95 H N 3.879 122.909 119.070 -0.066 0.000 2.673 95 H HA 0.745 5.301 4.556 0.000 0.000 0.293 95 H C -0.080 175.232 175.328 -0.027 0.000 1.065 95 H CA -0.146 55.877 56.048 -0.041 0.000 1.236 95 H CB 1.275 31.014 29.762 -0.039 0.000 1.389 95 H HN 0.812 nan 8.280 nan 0.000 0.481 96 A N 5.014 127.678 122.820 -0.260 0.000 2.978 96 A HA 0.416 4.736 4.320 0.000 0.000 0.341 96 A C 0.506 177.919 177.584 -0.285 0.000 1.105 96 A CA 0.015 51.913 52.037 -0.231 0.000 0.819 96 A CB -0.377 18.552 19.000 -0.118 0.000 1.080 96 A HN 0.673 nan 8.150 nan 0.000 0.476 97 V N -1.891 117.759 119.914 -0.440 0.000 3.612 97 V HA 0.315 4.435 4.120 0.000 0.000 0.268 97 V C 0.472 176.331 176.094 -0.392 0.000 1.365 97 V CA 0.474 62.522 62.300 -0.421 0.000 1.044 97 V CB -1.115 30.391 31.823 -0.528 0.000 0.820 97 V HN 0.612 nan 8.190 nan 0.000 0.444 98 H N 1.596 120.548 119.070 -0.195 0.000 2.481 98 H HA 0.611 5.167 4.556 0.000 0.000 0.339 98 H C 1.140 176.401 175.328 -0.113 0.000 1.131 98 H CA 0.619 56.586 56.048 -0.136 0.000 1.301 98 H CB 1.737 31.423 29.762 -0.127 0.000 1.476 98 H HN 0.356 nan 8.280 nan 0.000 0.529 99 S N 0.896 116.615 115.700 0.031 0.000 2.582 99 S HA 0.613 5.083 4.470 0.000 0.000 0.234 99 S C 0.341 174.918 174.600 -0.039 0.000 0.961 99 S CA 0.040 58.227 58.200 -0.021 0.000 0.953 99 S CB 0.137 63.319 63.200 -0.029 0.000 0.800 99 S HN 0.714 nan 8.310 nan 0.000 0.471 100 A N 0.685 123.480 122.820 -0.041 0.000 2.557 100 A HA 0.772 5.092 4.320 0.000 0.000 0.292 100 A C -0.219 177.294 177.584 -0.118 0.000 1.139 100 A CA -0.487 51.487 52.037 -0.104 0.000 0.665 100 A CB 0.236 19.187 19.000 -0.081 0.000 1.285 100 A HN 0.404 nan 8.150 nan 0.000 0.433 101 S N -0.510 115.095 115.700 -0.158 0.000 2.573 101 S HA 0.269 4.739 4.470 0.000 0.000 0.297 101 S C -0.061 174.517 174.600 -0.037 0.000 1.280 101 S CA 0.022 58.192 58.200 -0.050 0.000 1.061 101 S CB -0.297 62.985 63.200 0.136 0.000 0.812 101 S HN 1.207 nan 8.310 nan 0.000 0.500 102 V N 6.941 126.865 119.914 0.018 0.000 2.348 102 V HA 0.245 4.365 4.120 0.000 0.000 0.270 102 V C 0.835 176.962 176.094 0.055 0.000 1.037 102 V CA -0.606 61.663 62.300 -0.052 0.000 0.872 102 V CB 1.085 32.886 31.823 -0.037 0.000 1.002 102 V HN 0.878 nan 8.190 nan 0.000 0.464 103 N N 2.519 121.169 118.700 -0.083 0.000 2.405 103 N HA 0.025 4.765 4.740 0.000 0.000 0.175 103 N C 0.627 176.072 175.510 -0.109 0.000 1.051 103 N CA 0.584 53.556 53.050 -0.131 0.000 0.899 103 N CB 0.573 38.899 38.487 -0.267 0.000 1.000 103 N HN 0.750 nan 8.380 nan 0.000 0.451 104 S N -1.010 114.619 115.700 -0.119 0.000 2.537 104 S HA 0.589 5.059 4.470 0.000 0.000 0.270 104 S C -1.187 173.346 174.600 -0.111 0.000 1.142 104 S CA -0.783 57.356 58.200 -0.101 0.000 0.870 104 S CB 2.311 65.428 63.200 -0.138 0.000 1.112 104 S HN -0.141 nan 8.310 nan 0.000 0.466 105 V N 1.765 121.632 119.914 -0.079 0.000 2.760 105 V HA 0.802 4.922 4.120 0.000 0.000 0.309 105 V C -1.614 174.430 176.094 -0.083 0.000 1.077 105 V CA -0.127 62.102 62.300 -0.118 0.000 0.910 105 V CB 1.797 33.552 31.823 -0.115 0.000 1.008 105 V HN 1.151 nan 8.190 nan 0.000 0.424 106 Q N 5.094 124.838 119.800 -0.093 0.000 2.281 106 Q HA 0.363 4.703 4.340 0.000 0.000 0.263 106 Q C -1.911 174.219 176.000 0.217 0.000 0.989 106 Q CA -0.613 55.248 55.803 0.096 0.000 0.852 106 Q CB 1.625 30.475 28.738 0.188 0.000 1.337 106 Q HN 0.787 nan 8.270 nan 0.000 0.418 107 W N 2.217 123.682 121.300 0.274 0.000 2.210 107 W HA 0.431 5.091 4.660 -0.000 0.000 0.330 107 W C 0.714 177.261 176.519 0.047 0.000 1.334 107 W CA -0.050 57.416 57.345 0.203 0.000 1.227 107 W CB 0.575 30.142 29.460 0.178 0.000 1.178 107 W HN 0.663 nan 8.180 nan 0.000 0.560 108 A N 4.896 127.630 122.820 -0.142 0.000 2.313 108 A HA 0.481 4.801 4.320 0.000 0.000 0.261 108 A C -2.155 175.085 177.584 -0.575 0.000 1.090 108 A CA -1.400 49.916 52.037 -1.202 0.000 0.807 108 A CB -0.522 17.495 19.000 -1.638 0.000 1.055 108 A HN 0.441 nan 8.150 nan 0.000 0.492 109 P HA -0.031 nan 4.420 nan 0.000 0.263 109 P C 0.161 177.147 177.300 -0.524 0.000 1.168 109 P CA 0.849 63.578 63.100 -0.618 0.000 0.759 109 P CB 0.145 31.295 31.700 -0.917 0.000 0.782 110 H N 1.013 119.941 119.070 -0.236 0.000 2.518 110 H HA -0.109 4.447 4.556 0.000 0.000 0.289 110 H C 1.124 176.411 175.328 -0.069 0.000 1.051 110 H CA 1.351 57.334 56.048 -0.109 0.000 1.280 110 H CB -0.510 28.944 29.762 -0.512 0.000 1.380 110 H HN 0.357 nan 8.280 nan 0.000 0.566 111 E N 0.404 120.318 120.200 -0.476 0.000 2.160 111 E HA -0.157 4.193 4.350 0.000 0.000 0.195 111 E C 0.749 177.424 176.600 0.125 0.000 0.991 111 E CA 1.101 57.397 56.400 -0.173 0.000 0.810 111 E CB -0.254 29.312 29.700 -0.222 0.000 0.742 111 E HN 0.668 nan 8.360 nan 0.000 0.466 112 Y N -0.389 119.851 120.300 -0.099 0.000 2.529 112 Y HA 0.337 4.887 4.550 -0.000 0.000 0.290 112 Y C 1.375 177.247 175.900 -0.046 0.000 1.177 112 Y CA 0.338 58.378 58.100 -0.100 0.000 1.305 112 Y CB -0.546 37.791 38.460 -0.205 0.000 1.047 112 Y HN 0.000 nan 8.280 nan 0.000 0.522 113 G N 0.470 109.378 108.800 0.181 0.000 2.796 113 G HA2 -0.179 3.781 3.960 0.000 0.000 0.571 113 G HA3 -0.179 3.781 3.960 0.000 0.000 0.571 113 G C -2.928 171.862 174.900 -0.183 0.000 1.370 113 G CA -1.319 43.809 45.100 0.046 0.000 0.856 113 G HN -0.008 nan 8.290 nan 0.000 0.538 114 P HA 0.460 nan 4.420 nan 0.000 0.268 114 P C -0.429 176.957 177.300 0.143 0.000 1.282 114 P CA 0.150 63.044 63.100 -0.344 0.000 0.880 114 P CB 0.626 32.093 31.700 -0.389 0.000 0.971 115 L N 4.612 125.985 121.223 0.248 0.000 2.445 115 L HA 0.507 4.847 4.340 0.000 0.000 0.262 115 L C -1.529 175.426 176.870 0.142 0.000 0.974 115 L CA -0.724 54.207 54.840 0.151 0.000 0.822 115 L CB 1.846 43.964 42.059 0.098 0.000 1.339 115 L HN 0.114 nan 8.230 nan 0.000 0.409 116 L N 4.484 125.722 121.223 0.026 0.000 2.346 116 L HA 0.606 4.946 4.340 0.000 0.000 0.274 116 L C -1.125 175.768 176.870 0.039 0.000 1.007 116 L CA -0.835 53.942 54.840 -0.105 0.000 0.818 116 L CB 1.957 43.750 42.059 -0.443 0.000 1.284 116 L HN 0.493 nan 8.230 nan 0.000 0.424 117 L N 3.721 124.947 121.223 0.005 0.000 2.313 117 L HA 0.684 5.025 4.340 0.000 0.000 0.283 117 L C -0.922 175.723 176.870 -0.374 0.000 1.013 117 L CA -0.240 54.354 54.840 -0.410 0.000 0.816 117 L CB 1.721 43.176 42.059 -1.006 0.000 1.236 117 L HN 0.278 nan 8.230 nan 0.000 0.419 118 V N 4.612 124.312 119.914 -0.357 0.000 2.638 118 V HA 0.898 5.018 4.120 0.000 0.000 0.306 118 V C -0.251 175.660 176.094 -0.305 0.000 1.052 118 V CA -0.374 61.788 62.300 -0.230 0.000 0.885 118 V CB 1.534 33.349 31.823 -0.012 0.000 0.999 118 V HN 0.960 nan 8.190 nan 0.000 0.424 119 A N 3.188 125.813 122.820 -0.326 0.000 2.355 119 A HA 0.942 5.262 4.320 0.000 0.000 0.317 119 A C -0.430 176.913 177.584 -0.402 0.000 1.094 119 A CA -0.500 51.321 52.037 -0.361 0.000 0.764 119 A CB 2.013 20.828 19.000 -0.308 0.000 1.230 119 A HN 0.891 nan 8.150 nan 0.000 0.448 120 S N 0.539 115.974 115.700 -0.441 0.000 2.569 120 S HA 0.504 4.974 4.470 0.000 0.000 0.280 120 S C 0.711 175.159 174.600 -0.253 0.000 1.111 120 S CA 0.035 57.989 58.200 -0.411 0.000 0.887 120 S CB 1.711 64.489 63.200 -0.704 0.000 1.095 120 S HN 0.725 nan 8.310 nan 0.000 0.476 121 S N 1.635 117.222 115.700 -0.188 0.000 2.515 121 S HA -0.068 4.403 4.470 0.000 0.000 0.231 121 S C 1.150 175.686 174.600 -0.107 0.000 0.987 121 S CA 1.166 59.278 58.200 -0.147 0.000 0.936 121 S CB -0.456 62.690 63.200 -0.090 0.000 0.766 121 S HN 0.872 nan 8.310 nan 0.000 0.528 122 D N 0.830 121.182 120.400 -0.081 0.000 2.378 122 D HA 0.103 4.743 4.640 0.000 0.000 0.227 122 D C 1.307 177.591 176.300 -0.027 0.000 1.012 122 D CA 0.826 54.808 54.000 -0.031 0.000 0.905 122 D CB -0.731 40.084 40.800 0.024 0.000 0.895 122 D HN 0.369 nan 8.370 nan 0.000 0.532 123 G N -0.507 108.257 108.800 -0.059 0.000 2.175 123 G HA2 -0.282 3.679 3.960 0.000 0.000 0.244 123 G HA3 -0.282 3.679 3.960 0.000 0.000 0.244 123 G C 0.213 175.103 174.900 -0.017 0.000 0.982 123 G CA 0.240 45.317 45.100 -0.038 0.000 0.641 123 G HN 0.527 nan 8.290 nan 0.000 0.527 124 K N -0.519 119.878 120.400 -0.005 0.000 2.185 124 K HA 0.791 5.111 4.320 0.000 0.000 0.240 124 K C -0.522 176.067 176.600 -0.017 0.000 0.983 124 K CA -0.873 55.430 56.287 0.027 0.000 0.873 124 K CB 2.756 35.329 32.500 0.122 0.000 1.118 124 K HN 0.045 nan 8.250 nan 0.000 0.441 125 V N 1.248 121.135 119.914 -0.044 0.000 2.735 125 V HA 0.390 4.510 4.120 0.000 0.000 0.310 125 V C -0.863 175.206 176.094 -0.040 0.000 1.061 125 V CA -0.598 61.616 62.300 -0.143 0.000 0.913 125 V CB 1.976 33.584 31.823 -0.357 0.000 1.005 125 V HN 0.993 nan 8.190 nan 0.000 0.428 126 S N 3.292 118.998 115.700 0.011 0.000 2.568 126 S HA 0.895 5.365 4.470 0.000 0.000 0.293 126 S C -1.173 173.360 174.600 -0.112 0.000 1.089 126 S CA -0.786 57.437 58.200 0.039 0.000 0.945 126 S CB 2.124 65.484 63.200 0.267 0.000 1.077 126 S HN 0.463 nan 8.310 nan 0.000 0.485 127 V N 1.658 121.525 119.914 -0.079 0.000 2.482 127 V HA 0.769 4.890 4.120 0.000 0.000 0.295 127 V C -0.760 175.310 176.094 -0.040 0.000 1.026 127 V CA -0.593 61.664 62.300 -0.072 0.000 0.856 127 V CB 1.293 33.130 31.823 0.025 0.000 1.001 127 V HN 0.890 nan 8.190 nan 0.000 0.424 128 V N 4.349 124.179 119.914 -0.140 0.000 2.925 128 V HA 0.633 4.754 4.120 0.000 0.000 0.311 128 V C -0.323 175.726 176.094 -0.075 0.000 1.104 128 V CA -0.382 61.826 62.300 -0.152 0.000 0.954 128 V CB 2.560 34.141 31.823 -0.404 0.000 1.022 128 V HN 0.974 nan 8.190 nan 0.000 0.427 129 E N 3.360 123.552 120.200 -0.014 0.000 2.345 129 E HA 0.390 4.741 4.350 0.000 0.000 0.259 129 E C -1.400 175.258 176.600 0.097 0.000 1.117 129 E CA -0.257 56.164 56.400 0.034 0.000 0.913 129 E CB 1.610 31.313 29.700 0.005 0.000 1.057 129 E HN 0.563 nan 8.360 nan 0.000 0.432 130 F N 1.025 120.981 119.950 0.009 0.000 2.467 130 F HA 0.443 4.970 4.527 0.000 0.000 0.336 130 F C -0.969 174.829 175.800 -0.002 0.000 1.123 130 F CA -0.530 57.493 58.000 0.039 0.000 0.964 130 F CB 0.721 39.831 39.000 0.184 0.000 1.136 130 F HN 0.191 nan 8.300 nan 0.000 0.447 131 K N 4.990 124.888 120.400 -0.838 0.000 2.508 131 K HA 0.314 4.634 4.320 0.000 0.000 0.260 131 K C -0.677 175.481 176.600 -0.736 0.000 0.949 131 K CA -0.840 55.011 56.287 -0.727 0.000 0.834 131 K CB 2.556 34.866 32.500 -0.318 0.000 1.365 131 K HN 0.642 nan 8.250 nan 0.000 0.437 132 E N 0.434 120.329 120.200 -0.509 0.000 2.511 132 E HA -0.028 4.322 4.350 0.000 0.000 0.209 132 E C 0.097 176.605 176.600 -0.152 0.000 0.986 132 E CA 0.109 56.350 56.400 -0.265 0.000 0.974 132 E CB 0.271 29.876 29.700 -0.159 0.000 1.030 132 E HN 0.498 nan 8.360 nan 0.000 0.490 133 N N 0.422 119.028 118.700 -0.157 0.000 2.234 133 N HA 0.193 4.934 4.740 0.000 0.000 0.227 133 N C 0.153 175.612 175.510 -0.085 0.000 1.151 133 N CA 0.043 53.035 53.050 -0.096 0.000 0.865 133 N CB 1.393 39.834 38.487 -0.077 0.000 1.066 133 N HN 0.075 nan 8.380 nan 0.000 0.515 134 G N -1.332 107.408 108.800 -0.101 0.000 2.349 134 G HA2 0.383 4.343 3.960 0.000 0.000 0.294 134 G HA3 0.383 4.343 3.960 0.000 0.000 0.294 134 G C -1.754 173.100 174.900 -0.076 0.000 1.380 134 G CA -0.776 44.278 45.100 -0.077 0.000 0.811 134 G HN -0.036 nan 8.290 nan 0.000 0.519 135 T N 1.342 115.865 114.554 -0.052 0.000 2.771 135 T HA 0.579 4.929 4.350 0.000 0.000 0.291 135 T C 0.869 175.549 174.700 -0.033 0.000 0.954 135 T CA 0.261 62.338 62.100 -0.038 0.000 1.045 135 T CB 1.053 69.906 68.868 -0.024 0.000 0.917 135 T HN 0.958 nan 8.240 nan 0.000 0.484 136 T N -0.198 114.340 114.554 -0.027 0.000 2.862 136 T HA 0.736 5.087 4.350 0.000 0.000 0.276 136 T C -0.182 174.520 174.700 0.004 0.000 0.974 136 T CA -0.839 61.253 62.100 -0.014 0.000 0.966 136 T CB 1.137 70.000 68.868 -0.008 0.000 1.072 136 T HN 0.696 nan 8.240 nan 0.000 0.538 137 S N 0.234 115.943 115.700 0.015 0.000 2.590 137 S HA 0.482 4.953 4.470 0.000 0.000 0.286 137 S C -3.329 171.296 174.600 0.042 0.000 1.147 137 S CA -1.159 57.057 58.200 0.028 0.000 0.963 137 S CB 1.049 64.264 63.200 0.024 0.000 1.124 137 S HN 0.860 nan 8.310 nan 0.000 0.458 138 P HA 0.487 nan 4.420 nan 0.000 0.275 138 P C -0.821 176.522 177.300 0.072 0.000 1.228 138 P CA -0.440 62.705 63.100 0.075 0.000 0.786 138 P CB 0.628 32.420 31.700 0.153 0.000 0.927 139 I N 3.353 123.977 120.570 0.089 0.000 2.321 139 I HA 0.351 4.521 4.170 0.000 0.000 0.291 139 I C 0.272 176.427 176.117 0.065 0.000 0.998 139 I CA -0.685 60.681 61.300 0.111 0.000 1.227 139 I CB 0.897 39.030 38.000 0.223 0.000 1.368 139 I HN 0.131 nan 8.210 nan 0.000 0.466 140 I N 7.802 128.390 120.570 0.030 0.000 2.418 140 I HA 0.454 4.625 4.170 0.000 0.000 0.287 140 I C -0.292 175.813 176.117 -0.020 0.000 1.008 140 I CA -0.636 60.654 61.300 -0.018 0.000 1.104 140 I CB 1.580 39.535 38.000 -0.075 0.000 1.264 140 I HN 0.468 nan 8.210 nan 0.000 0.438 141 I N 1.954 122.490 120.570 -0.056 0.000 2.603 141 I HA 0.537 4.707 4.170 0.000 0.000 0.300 141 I C -0.839 175.210 176.117 -0.113 0.000 1.017 141 I CA -0.664 60.582 61.300 -0.090 0.000 1.098 141 I CB 2.140 40.034 38.000 -0.178 0.000 1.279 141 I HN 0.376 nan 8.210 nan 0.000 0.437 142 D N 5.236 125.599 120.400 -0.063 0.000 2.338 142 D HA 0.300 4.940 4.640 0.000 0.000 0.255 142 D C 0.539 176.816 176.300 -0.039 0.000 1.237 142 D CA 0.117 54.096 54.000 -0.035 0.000 0.883 142 D CB 2.165 42.968 40.800 0.004 0.000 1.087 142 D HN 0.785 nan 8.370 nan 0.000 0.485 143 A N 3.875 126.662 122.820 -0.056 0.000 1.944 143 A HA 0.068 4.389 4.320 0.000 0.000 0.209 143 A C 0.681 178.245 177.584 -0.033 0.000 1.328 143 A CA 0.510 52.535 52.037 -0.019 0.000 0.693 143 A CB 0.396 19.362 19.000 -0.056 0.000 0.994 143 A HN 0.585 nan 8.150 nan 0.000 0.485 144 H N -2.561 116.519 119.070 0.017 0.000 2.821 144 H HA 0.535 5.091 4.556 -0.000 0.000 0.373 144 H C 1.031 176.322 175.328 -0.061 0.000 1.165 144 H CA -0.149 55.887 56.048 -0.019 0.000 1.154 144 H CB 2.143 31.858 29.762 -0.079 0.000 1.765 144 H HN 0.308 nan 8.280 nan 0.000 0.549 145 A N 2.321 125.167 122.820 0.044 0.000 1.829 145 A HA -0.131 4.190 4.320 0.000 0.000 0.216 145 A C 2.002 179.560 177.584 -0.043 0.000 1.207 145 A CA 1.555 53.588 52.037 -0.008 0.000 0.622 145 A CB -0.669 18.323 19.000 -0.014 0.000 0.846 145 A HN 0.673 nan 8.150 nan 0.000 0.447 146 I N -1.265 119.244 120.570 -0.100 0.000 3.059 146 I HA 0.253 4.423 4.170 0.000 0.000 0.270 146 I C 1.099 177.080 176.117 -0.228 0.000 1.238 146 I CA 0.768 61.976 61.300 -0.155 0.000 1.478 146 I CB -0.091 37.788 38.000 -0.202 0.000 1.097 146 I HN 0.548 nan 8.210 nan 0.000 0.455 147 G N -0.027 108.622 108.800 -0.252 0.000 2.352 147 G HA2 0.250 4.210 3.960 0.000 0.000 0.305 147 G HA3 0.250 4.210 3.960 0.000 0.000 0.305 147 G C -1.542 173.155 174.900 -0.339 0.000 1.537 147 G CA -0.856 44.081 45.100 -0.271 0.000 0.959 147 G HN -0.255 nan 8.290 nan 0.000 0.668 148 V N 1.569 121.304 119.914 -0.298 0.000 2.370 148 V HA 0.383 4.503 4.120 0.000 0.000 0.283 148 V C 0.297 176.178 176.094 -0.355 0.000 1.023 148 V CA -0.884 61.200 62.300 -0.361 0.000 0.857 148 V CB 1.613 33.289 31.823 -0.246 0.000 0.985 148 V HN 0.705 nan 8.190 nan 0.000 0.443 149 N N 2.029 120.496 118.700 -0.389 0.000 2.373 149 N HA 0.098 4.838 4.740 0.000 0.000 0.181 149 N C 0.404 175.727 175.510 -0.312 0.000 1.082 149 N CA 0.363 53.208 53.050 -0.342 0.000 0.885 149 N CB 0.998 39.285 38.487 -0.334 0.000 0.977 149 N HN 0.645 nan 8.380 nan 0.000 0.462 150 S N -0.806 114.724 115.700 -0.284 0.000 2.578 150 S HA 0.685 5.155 4.470 0.000 0.000 0.285 150 S C -2.087 172.403 174.600 -0.183 0.000 1.126 150 S CA -0.629 57.438 58.200 -0.222 0.000 0.878 150 S CB 1.103 64.182 63.200 -0.202 0.000 1.091 150 S HN 0.192 nan 8.310 nan 0.000 0.450 151 A N 2.192 124.905 122.820 -0.178 0.000 2.488 151 A HA 0.873 5.193 4.320 0.000 0.000 0.298 151 A C -0.667 176.811 177.584 -0.176 0.000 1.044 151 A CA -0.431 51.488 52.037 -0.197 0.000 0.693 151 A CB 1.846 20.596 19.000 -0.416 0.000 1.272 151 A HN 1.217 nan 8.150 nan 0.000 0.402 152 S N 1.372 117.046 115.700 -0.044 0.000 2.571 152 S HA 0.639 5.109 4.470 0.000 0.000 0.284 152 S C -1.327 173.379 174.600 0.176 0.000 1.128 152 S CA -0.413 57.837 58.200 0.084 0.000 0.970 152 S CB 0.420 63.769 63.200 0.248 0.000 1.039 152 S HN 0.602 nan 8.310 nan 0.000 0.485 153 W N 3.345 124.764 121.300 0.199 0.000 2.181 153 W HA 0.518 5.178 4.660 -0.000 0.000 0.335 153 W C 0.869 177.387 176.519 -0.003 0.000 1.310 153 W CA -0.149 57.293 57.345 0.161 0.000 1.226 153 W CB 0.480 29.999 29.460 0.099 0.000 1.155 153 W HN 0.842 nan 8.180 nan 0.000 0.565 154 A N 4.695 127.461 122.820 -0.091 0.000 2.304 154 A HA 0.579 4.899 4.320 0.000 0.000 0.271 154 A C -2.245 175.133 177.584 -0.344 0.000 1.091 154 A CA -1.504 49.938 52.037 -0.993 0.000 0.812 154 A CB -0.256 17.587 19.000 -1.929 0.000 1.056 154 A HN 0.402 nan 8.150 nan 0.000 0.489 155 P HA 0.282 nan 4.420 nan 0.000 0.269 155 P C -0.251 176.997 177.300 -0.087 0.000 1.209 155 P CA 0.164 63.186 63.100 -0.131 0.000 0.776 155 P CB 0.470 32.141 31.700 -0.048 0.000 0.876 156 A N 2.620 125.370 122.820 -0.117 0.000 2.546 156 A HA 0.434 4.754 4.320 0.000 0.000 0.243 156 A C 0.546 178.145 177.584 0.024 0.000 1.063 156 A CA 0.742 52.768 52.037 -0.018 0.000 0.757 156 A CB -0.883 18.034 19.000 -0.140 0.000 0.991 156 A HN 0.640 nan 8.150 nan 0.000 0.503 157 T N 0.048 114.649 114.554 0.078 0.000 2.900 157 T HA 0.633 4.983 4.350 0.000 0.000 0.303 157 T C -0.593 174.148 174.700 0.068 0.000 1.142 157 T CA -0.824 61.314 62.100 0.063 0.000 1.007 157 T CB 0.992 69.900 68.868 0.067 0.000 1.156 157 T HN 0.367 nan 8.240 nan 0.000 0.490 158 I N 2.505 123.106 120.570 0.052 0.000 2.359 158 I HA 0.451 4.621 4.170 0.000 0.000 0.294 158 I C 0.552 176.697 176.117 0.046 0.000 0.987 158 I CA -0.543 60.785 61.300 0.046 0.000 1.225 158 I CB 1.261 39.282 38.000 0.035 0.000 1.366 158 I HN 0.980 nan 8.210 nan 0.000 0.466 159 E N 4.594 124.822 120.200 0.046 0.000 2.339 159 E HA 0.448 4.798 4.350 0.000 0.000 0.262 159 E C -0.711 175.913 176.600 0.041 0.000 0.934 159 E CA -0.883 55.544 56.400 0.045 0.000 0.802 159 E CB 1.785 31.516 29.700 0.052 0.000 1.275 159 E HN 0.516 nan 8.360 nan 0.000 0.427 160 E N 0.757 120.979 120.200 0.037 0.000 2.376 160 E HA -0.039 4.311 4.350 0.000 0.000 0.266 160 E C -1.032 175.594 176.600 0.045 0.000 1.009 160 E CA -0.154 56.267 56.400 0.036 0.000 0.902 160 E CB 0.633 30.350 29.700 0.029 0.000 0.972 160 E HN 0.410 nan 8.360 nan 0.000 0.439 161 D N 3.543 123.976 120.400 0.056 0.000 2.467 161 D HA 0.239 4.879 4.640 0.000 0.000 0.220 161 D C 0.796 177.142 176.300 0.077 0.000 1.103 161 D CA -0.162 53.889 54.000 0.084 0.000 0.886 161 D CB 0.814 41.683 40.800 0.116 0.000 1.025 161 D HN 0.584 nan 8.370 nan 0.000 0.514 162 G N 2.837 111.661 108.800 0.041 0.000 2.414 162 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 162 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 162 G C 1.158 176.033 174.900 -0.041 0.000 1.188 162 G CA 0.313 45.416 45.100 0.004 0.000 0.783 162 G HN 0.562 nan 8.290 nan 0.000 0.537 163 E N -0.130 120.006 120.200 -0.106 0.000 2.233 163 E HA -0.192 4.158 4.350 0.000 0.000 0.199 163 E C 1.648 177.964 176.600 -0.474 0.000 1.004 163 E CA 1.327 57.534 56.400 -0.322 0.000 0.819 163 E CB -0.138 29.277 29.700 -0.474 0.000 0.738 163 E HN 0.724 nan 8.360 nan 0.000 0.478 164 H N -2.368 116.704 119.070 0.003 0.000 3.058 164 H HA 0.223 4.779 4.556 0.000 0.000 0.266 164 H C 0.260 175.591 175.328 0.004 0.000 1.135 164 H CA 0.428 56.478 56.048 0.004 0.000 1.174 164 H CB 0.462 30.227 29.762 0.004 0.000 1.581 164 H HN 0.194 nan 8.280 nan 0.000 0.553 165 N N 0.445 119.196 118.700 0.084 0.000 2.696 165 N HA -0.050 4.690 4.740 0.000 0.000 0.256 165 N C 0.486 176.035 175.510 0.064 0.000 1.031 165 N CA 0.999 54.083 53.050 0.056 0.000 0.730 165 N CB -1.750 36.759 38.487 0.036 0.000 0.894 165 N HN 0.774 nan 8.380 nan 0.000 0.544 166 G N -1.787 107.057 108.800 0.074 0.000 2.871 166 G HA2 0.952 4.912 3.960 0.000 0.000 0.282 166 G HA3 0.952 4.912 3.960 0.000 0.000 0.282 166 G C -0.117 174.811 174.900 0.046 0.000 1.212 166 G CA 0.812 45.943 45.100 0.053 0.000 0.812 166 G HN 1.663 nan 8.290 nan 0.000 0.547 167 T N -2.492 112.081 114.554 0.032 0.000 2.824 167 T HA 0.831 5.181 4.350 0.000 0.000 0.282 167 T C -0.376 174.337 174.700 0.022 0.000 0.993 167 T CA 0.172 62.289 62.100 0.029 0.000 0.967 167 T CB 1.398 70.279 68.868 0.023 0.000 0.960 167 T HN 1.103 nan 8.240 nan 0.000 0.441 168 K N 1.862 122.280 120.400 0.030 0.000 2.340 168 K HA 0.731 5.052 4.320 0.000 0.000 0.244 168 K C -0.208 176.407 176.600 0.025 0.000 0.973 168 K CA -1.050 55.250 56.287 0.021 0.000 0.828 168 K CB 1.050 33.571 32.500 0.034 0.000 1.226 168 K HN 1.019 nan 8.250 nan 0.000 0.437 169 E N -0.146 120.061 120.200 0.011 0.000 2.313 169 E HA 0.459 4.809 4.350 0.000 0.000 0.272 169 E C -0.257 176.360 176.600 0.027 0.000 1.038 169 E CA -0.550 55.864 56.400 0.023 0.000 0.863 169 E CB 1.423 31.132 29.700 0.015 0.000 1.060 169 E HN 0.485 nan 8.360 nan 0.000 0.402 170 S N 3.559 119.296 115.700 0.061 0.000 2.448 170 S HA 0.360 4.830 4.470 0.000 0.000 0.320 170 S C -0.276 174.396 174.600 0.120 0.000 1.071 170 S CA -1.071 57.179 58.200 0.083 0.000 1.113 170 S CB 0.739 63.997 63.200 0.096 0.000 0.972 170 S HN 0.497 nan 8.310 nan 0.000 0.465 171 R N 2.969 123.537 120.500 0.115 0.000 2.198 171 R HA 0.431 4.771 4.340 0.000 0.000 0.339 171 R C -0.349 176.172 176.300 0.367 0.000 1.020 171 R CA -0.415 55.828 56.100 0.239 0.000 0.864 171 R CB 1.003 31.362 30.300 0.098 0.000 1.105 171 R HN 0.634 nan 8.270 nan 0.000 0.463 172 K N 3.094 123.700 120.400 0.342 0.000 2.340 172 K HA 0.560 4.880 4.320 0.000 0.000 0.244 172 K C -0.755 176.009 176.600 0.273 0.000 0.973 172 K CA -0.815 55.610 56.287 0.230 0.000 0.828 172 K CB 1.872 34.449 32.500 0.129 0.000 1.226 172 K HN 0.334 nan 8.250 nan 0.000 0.437 173 F N -2.215 117.895 119.950 0.267 0.000 2.662 173 F HA 0.688 5.215 4.527 0.000 0.000 0.312 173 F C -1.432 174.609 175.800 0.401 0.000 1.113 173 F CA -1.334 56.766 58.000 0.166 0.000 0.951 173 F CB 0.836 39.652 39.000 -0.307 0.000 1.344 173 F HN 0.225 nan 8.300 nan 0.000 0.462 174 V N 1.299 121.631 119.914 0.697 0.000 2.680 174 V HA 0.863 4.983 4.120 0.000 0.000 0.309 174 V C -0.827 175.505 176.094 0.396 0.000 1.052 174 V CA 0.198 62.785 62.300 0.477 0.000 0.908 174 V CB 2.072 34.056 31.823 0.269 0.000 1.001 174 V HN 1.290 nan 8.190 nan 0.000 0.431 175 T N 2.468 117.246 114.554 0.372 0.000 2.907 175 T HA 0.861 5.211 4.350 0.000 0.000 0.292 175 T C -0.217 174.538 174.700 0.091 0.000 1.043 175 T CA -0.312 61.943 62.100 0.258 0.000 1.003 175 T CB 1.727 70.880 68.868 0.475 0.000 1.084 175 T HN 1.267 nan 8.240 nan 0.000 0.483 176 G N -0.374 108.320 108.800 -0.176 0.000 2.643 176 G HA2 0.700 4.660 3.960 0.000 0.000 0.305 176 G HA3 0.700 4.660 3.960 0.000 0.000 0.305 176 G C -0.434 174.079 174.900 -0.645 0.000 1.387 176 G CA -0.727 44.178 45.100 -0.324 0.000 0.982 176 G HN 1.041 nan 8.290 nan 0.000 0.501 177 G N -0.488 107.832 108.800 -0.800 0.000 2.569 177 G HA2 0.627 4.588 3.960 0.000 0.000 0.300 177 G HA3 0.627 4.588 3.960 0.000 0.000 0.300 177 G C 0.776 175.342 174.900 -0.558 0.000 1.269 177 G CA 0.223 44.828 45.100 -0.826 0.000 0.959 177 G HN 1.198 nan 8.290 nan 0.000 0.478 178 A N -0.142 122.215 122.820 -0.773 0.000 2.259 178 A HA 0.055 4.375 4.320 0.000 0.000 0.212 178 A C 1.468 178.610 177.584 -0.737 0.000 1.178 178 A CA 1.772 52.999 52.037 -1.349 0.000 0.734 178 A CB -0.299 17.493 19.000 -2.014 0.000 0.774 178 A HN 0.596 nan 8.150 nan 0.000 0.481 179 D N -1.856 118.348 120.400 -0.327 0.000 2.328 179 D HA 0.040 4.681 4.640 0.000 0.000 0.221 179 D C 0.186 176.477 176.300 -0.016 0.000 1.072 179 D CA 0.186 54.123 54.000 -0.104 0.000 0.850 179 D CB -0.437 40.359 40.800 -0.006 0.000 0.922 179 D HN 0.249 nan 8.370 nan 0.000 0.516 180 N N -0.937 117.745 118.700 -0.031 0.000 2.965 180 N HA -0.161 4.579 4.740 0.000 0.000 0.232 180 N C -0.603 174.965 175.510 0.097 0.000 0.913 180 N CA 0.599 53.689 53.050 0.067 0.000 0.981 180 N CB -1.541 37.016 38.487 0.118 0.000 1.077 180 N HN 0.382 nan 8.380 nan 0.000 0.589 181 L N 0.423 121.693 121.223 0.077 0.000 2.344 181 L HA 0.675 5.015 4.340 0.000 0.000 0.272 181 L C 0.432 177.359 176.870 0.094 0.000 1.035 181 L CA -1.017 53.877 54.840 0.090 0.000 0.807 181 L CB 1.624 43.728 42.059 0.077 0.000 1.237 181 L HN -0.223 nan 8.230 nan 0.000 0.442 182 V N 1.746 121.636 119.914 -0.041 0.000 2.555 182 V HA 0.475 4.596 4.120 0.000 0.000 0.302 182 V C -0.349 175.588 176.094 -0.262 0.000 1.038 182 V CA -0.810 61.395 62.300 -0.158 0.000 0.887 182 V CB 1.821 33.389 31.823 -0.425 0.000 0.991 182 V HN 0.677 nan 8.190 nan 0.000 0.434 183 K N 4.132 124.442 120.400 -0.151 0.000 2.422 183 K HA 0.697 5.017 4.320 0.000 0.000 0.251 183 K C -1.613 174.770 176.600 -0.361 0.000 0.933 183 K CA -0.790 55.298 56.287 -0.331 0.000 0.798 183 K CB 2.783 35.086 32.500 -0.329 0.000 1.238 183 K HN 0.399 nan 8.250 nan 0.000 0.428 184 I N 1.572 121.803 120.570 -0.566 0.000 2.392 184 I HA 0.367 4.537 4.170 0.000 0.000 0.295 184 I C -1.110 174.652 176.117 -0.591 0.000 0.985 184 I CA -0.202 60.891 61.300 -0.345 0.000 1.221 184 I CB 0.759 38.646 38.000 -0.188 0.000 1.366 184 I HN 0.432 nan 8.210 nan 0.000 0.467 185 W N 5.428 126.584 121.300 -0.240 0.000 2.736 185 W HA 0.676 5.337 4.660 0.002 0.000 0.335 185 W C -0.290 176.115 176.519 -0.191 0.000 1.059 185 W CA -0.792 56.337 57.345 -0.359 0.000 1.226 185 W CB 1.366 30.297 29.460 -0.882 0.000 1.416 185 W HN 0.202 nan 8.180 nan 0.000 0.505 186 K N 2.653 123.154 120.400 0.168 0.000 2.471 186 K HA 0.299 4.619 4.320 0.000 0.000 0.252 186 K C -1.371 175.254 176.600 0.040 0.000 0.938 186 K CA -0.959 55.416 56.287 0.147 0.000 0.796 186 K CB 1.611 34.164 32.500 0.089 0.000 1.161 186 K HN 0.550 nan 8.250 nan 0.000 0.425 187 Y N 3.531 123.681 120.300 -0.251 0.000 2.497 187 Y HA 0.090 4.640 4.550 0.000 0.000 0.334 187 Y C -0.397 175.356 175.900 -0.246 0.000 1.199 187 Y CA 0.609 58.363 58.100 -0.575 0.000 1.425 187 Y CB 0.655 38.663 38.460 -0.754 0.000 1.291 187 Y HN 0.563 nan 8.280 nan 0.000 0.562 188 N N 3.330 121.491 118.700 -0.899 0.000 2.540 188 N HA 0.045 4.785 4.740 0.000 0.000 0.275 188 N C 0.283 175.398 175.510 -0.658 0.000 1.053 188 N CA 0.337 53.081 53.050 -0.510 0.000 0.876 188 N CB 1.625 39.931 38.487 -0.302 0.000 1.284 188 N HN 0.853 nan 8.380 nan 0.000 0.518 189 S N 2.542 118.098 115.700 -0.240 0.000 2.400 189 S HA -0.139 4.332 4.470 0.000 0.000 0.232 189 S C 0.934 175.486 174.600 -0.080 0.000 1.025 189 S CA 1.150 59.334 58.200 -0.027 0.000 0.993 189 S CB 0.056 63.333 63.200 0.128 0.000 0.808 189 S HN 0.487 nan 8.310 nan 0.000 0.478 190 D N 2.249 122.595 120.400 -0.090 0.000 2.117 190 D HA 0.118 4.758 4.640 0.000 0.000 0.198 190 D C 2.154 178.400 176.300 -0.090 0.000 0.982 190 D CA 1.522 55.485 54.000 -0.062 0.000 0.828 190 D CB -0.602 40.172 40.800 -0.043 0.000 0.967 190 D HN 0.601 nan 8.370 nan 0.000 0.464 191 A N 0.081 122.812 122.820 -0.148 0.000 2.169 191 A HA -0.051 4.269 4.320 0.000 0.000 0.212 191 A C 0.798 178.288 177.584 -0.156 0.000 1.153 191 A CA 0.417 52.373 52.037 -0.134 0.000 0.756 191 A CB -0.103 18.817 19.000 -0.133 0.000 0.813 191 A HN 0.186 nan 8.150 nan 0.000 0.471 192 Q N -1.015 118.642 119.800 -0.238 0.000 2.494 192 Q HA -0.184 4.156 4.340 0.000 0.000 0.266 192 Q C 0.152 176.047 176.000 -0.174 0.000 1.053 192 Q CA 1.311 57.015 55.803 -0.164 0.000 1.029 192 Q CB -2.640 26.083 28.738 -0.024 0.000 1.423 192 Q HN 0.692 nan 8.270 nan 0.000 0.516 193 T N -2.177 112.133 114.554 -0.407 0.000 2.693 193 T HA 0.517 4.867 4.350 0.000 0.000 0.304 193 T C -1.728 172.790 174.700 -0.303 0.000 1.471 193 T CA -0.637 61.363 62.100 -0.166 0.000 0.993 193 T CB 0.896 69.775 68.868 0.018 0.000 1.554 193 T HN 0.119 nan 8.240 nan 0.000 0.496 194 Y N 1.332 121.655 120.300 0.038 0.000 2.335 194 Y HA 0.508 5.058 4.550 -0.000 0.000 0.331 194 Y C 0.728 176.732 175.900 0.173 0.000 1.094 194 Y CA -0.081 58.080 58.100 0.103 0.000 1.253 194 Y CB 1.013 39.560 38.460 0.145 0.000 1.203 194 Y HN 0.518 nan 8.280 nan 0.000 0.508 195 V N 2.687 122.762 119.914 0.267 0.000 2.815 195 V HA 0.571 4.691 4.120 0.000 0.000 0.314 195 V C -0.801 175.376 176.094 0.139 0.000 1.064 195 V CA -1.469 60.973 62.300 0.236 0.000 0.952 195 V CB 1.852 33.700 31.823 0.042 0.000 1.020 195 V HN 0.592 nan 8.190 nan 0.000 0.439 196 L N 2.360 123.511 121.223 -0.120 0.000 2.418 196 L HA 0.355 4.695 4.340 0.000 0.000 0.274 196 L C 1.120 177.766 176.870 -0.374 0.000 1.135 196 L CA 0.968 55.417 54.840 -0.651 0.000 0.870 196 L CB 0.195 41.845 42.059 -0.682 0.000 1.154 196 L HN 0.995 nan 8.230 nan 0.000 0.462 197 E N 1.680 121.650 120.200 -0.383 0.000 2.079 197 E HA 0.127 4.477 4.350 0.000 0.000 0.191 197 E C -0.317 176.167 176.600 -0.193 0.000 0.961 197 E CA 0.523 56.811 56.400 -0.188 0.000 0.823 197 E CB 0.491 30.151 29.700 -0.067 0.000 0.789 197 E HN 0.768 nan 8.360 nan 0.000 0.459 198 S N -0.497 115.026 115.700 -0.294 0.000 2.546 198 S HA 0.391 4.861 4.470 0.000 0.000 0.274 198 S C -0.882 173.483 174.600 -0.393 0.000 1.121 198 S CA -0.801 57.242 58.200 -0.262 0.000 0.887 198 S CB 2.215 65.319 63.200 -0.160 0.000 1.094 198 S HN -0.064 nan 8.310 nan 0.000 0.474 199 T N 2.895 117.263 114.554 -0.309 0.000 2.791 199 T HA 0.466 4.817 4.350 0.000 0.000 0.288 199 T C -0.599 173.929 174.700 -0.288 0.000 0.999 199 T CA -0.451 61.464 62.100 -0.309 0.000 0.952 199 T CB 0.067 68.801 68.868 -0.225 0.000 0.938 199 T HN 0.399 nan 8.240 nan 0.000 0.444 200 L N 4.172 125.142 121.223 -0.422 0.000 2.262 200 L HA 0.466 4.806 4.340 0.000 0.000 0.288 200 L C 0.404 177.142 176.870 -0.220 0.000 1.035 200 L CA -0.724 53.816 54.840 -0.501 0.000 0.820 200 L CB 0.813 42.071 42.059 -1.335 0.000 1.204 200 L HN 0.562 nan 8.230 nan 0.000 0.424 201 E N 2.107 122.322 120.200 0.025 0.000 2.216 201 E HA 0.594 4.944 4.350 0.000 0.000 0.279 201 E C 0.524 177.276 176.600 0.254 0.000 0.997 201 E CA -0.310 56.161 56.400 0.118 0.000 0.817 201 E CB 2.287 32.026 29.700 0.065 0.000 1.096 201 E HN 0.800 nan 8.360 nan 0.000 0.393 202 G N 2.314 111.229 108.800 0.192 0.000 4.242 202 G HA2 -0.070 3.891 3.960 0.000 0.000 0.159 202 G HA3 -0.070 3.891 3.960 0.000 0.000 0.159 202 G C 0.015 174.870 174.900 -0.074 0.000 0.921 202 G CA -0.375 44.755 45.100 0.050 0.000 0.910 202 G HN 0.470 nan 8.290 nan 0.000 0.419 203 H N 1.338 120.494 119.070 0.143 0.000 2.505 203 H HA 0.460 5.017 4.556 0.002 0.000 0.351 203 H C 0.667 176.044 175.328 0.082 0.000 1.151 203 H CA 0.895 57.003 56.048 0.099 0.000 1.339 203 H CB 1.829 31.655 29.762 0.107 0.000 1.483 203 H HN 0.255 nan 8.280 nan 0.000 0.558 204 S N 0.526 116.351 115.700 0.209 0.000 2.602 204 S HA 0.163 4.633 4.470 0.000 0.000 0.240 204 S C 0.058 174.745 174.600 0.146 0.000 0.992 204 S CA -0.458 57.826 58.200 0.140 0.000 0.971 204 S CB 0.389 63.646 63.200 0.095 0.000 0.855 204 S HN 0.618 nan 8.310 nan 0.000 0.481 205 D N -0.707 119.802 120.400 0.182 0.000 2.725 205 D HA 0.256 4.897 4.640 0.000 0.000 0.292 205 D C -1.390 175.061 176.300 0.251 0.000 1.288 205 D CA -0.638 53.485 54.000 0.204 0.000 0.784 205 D CB 0.138 41.016 40.800 0.130 0.000 1.308 205 D HN 0.029 nan 8.370 nan 0.000 0.429 206 W N 0.411 121.687 121.300 -0.039 0.000 2.582 206 W HA 0.162 4.822 4.660 -0.000 0.000 0.336 206 W C 0.465 176.883 176.519 -0.169 0.000 1.152 206 W CA -0.230 57.059 57.345 -0.093 0.000 1.347 206 W CB -0.166 29.233 29.460 -0.101 0.000 1.173 206 W HN -0.029 nan 8.180 nan 0.000 0.575 207 V N 6.234 126.123 119.914 -0.043 0.000 2.364 207 V HA 0.221 4.341 4.120 0.000 0.000 0.272 207 V C 1.121 177.094 176.094 -0.202 0.000 1.036 207 V CA -0.767 61.411 62.300 -0.202 0.000 0.880 207 V CB 1.234 32.926 31.823 -0.219 0.000 0.991 207 V HN 0.463 nan 8.190 nan 0.000 0.460 208 R N 1.897 122.258 120.500 -0.232 0.000 2.173 208 R HA 0.255 4.595 4.340 0.000 0.000 0.208 208 R C -0.012 176.070 176.300 -0.363 0.000 1.035 208 R CA 0.400 56.295 56.100 -0.342 0.000 1.004 208 R CB 0.104 30.146 30.300 -0.429 0.000 0.917 208 R HN 0.733 nan 8.270 nan 0.000 0.462 209 D N -1.087 119.158 120.400 -0.258 0.000 2.654 209 D HA 0.273 4.913 4.640 0.000 0.000 0.231 209 D C -1.572 174.666 176.300 -0.103 0.000 1.239 209 D CA -0.432 53.452 54.000 -0.192 0.000 0.790 209 D CB 2.428 43.116 40.800 -0.186 0.000 1.480 209 D HN -0.170 nan 8.370 nan 0.000 0.442 210 V N -0.759 119.131 119.914 -0.040 0.000 2.808 210 V HA 1.013 5.133 4.120 0.000 0.000 0.308 210 V C -1.071 175.107 176.094 0.140 0.000 1.099 210 V CA -0.888 61.441 62.300 0.048 0.000 0.920 210 V CB 1.366 33.209 31.823 0.033 0.000 1.014 210 V HN 0.767 nan 8.190 nan 0.000 0.425 211 A N 4.593 127.561 122.820 0.248 0.000 2.353 211 A HA 0.693 5.013 4.320 0.000 0.000 0.299 211 A C -1.219 176.753 177.584 0.647 0.000 1.089 211 A CA -0.392 51.896 52.037 0.418 0.000 0.736 211 A CB 1.399 20.610 19.000 0.351 0.000 1.195 211 A HN 1.188 nan 8.150 nan 0.000 0.447 212 W N 3.717 125.254 121.300 0.396 0.000 2.332 212 W HA 0.422 5.083 4.660 0.002 0.000 0.306 212 W C 0.395 177.021 176.519 0.179 0.000 1.149 212 W CA -0.395 57.139 57.345 0.314 0.000 1.271 212 W CB 1.514 31.141 29.460 0.277 0.000 1.243 212 W HN 0.719 nan 8.180 nan 0.000 0.459 213 S N 7.042 122.807 115.700 0.108 0.000 2.552 213 S HA 0.045 4.515 4.470 0.000 0.000 0.289 213 S C -1.310 173.359 174.600 0.115 0.000 1.304 213 S CA -0.565 57.388 58.200 -0.412 0.000 1.063 213 S CB 0.908 63.487 63.200 -1.035 0.000 0.848 213 S HN 0.366 nan 8.310 nan 0.000 0.499 214 P HA 0.102 nan 4.420 nan 0.000 0.255 214 P C 0.338 177.686 177.300 0.079 0.000 1.301 214 P CA -0.094 63.079 63.100 0.121 0.000 0.817 214 P CB -0.495 31.291 31.700 0.143 0.000 1.259 215 T N -0.070 114.503 114.554 0.031 0.000 2.891 215 T HA -0.040 4.310 4.350 0.000 0.000 0.296 215 T C 1.334 176.076 174.700 0.070 0.000 1.025 215 T CA 0.217 62.332 62.100 0.025 0.000 1.149 215 T CB 0.195 69.050 68.868 -0.022 0.000 1.007 215 T HN -0.214 nan 8.240 nan 0.000 0.528 216 V N 6.104 126.053 119.914 0.058 0.000 3.217 216 V HA 0.133 4.253 4.120 0.000 0.000 0.264 216 V C 1.375 177.508 176.094 0.065 0.000 1.135 216 V CA 0.729 63.065 62.300 0.060 0.000 1.142 216 V CB -0.516 31.338 31.823 0.051 0.000 0.754 216 V HN 0.684 nan 8.190 nan 0.000 0.484 217 L N -0.837 120.428 121.223 0.070 0.000 2.476 217 L HA 0.101 4.441 4.340 0.000 0.000 0.264 217 L C 1.487 178.416 176.870 0.098 0.000 1.224 217 L CA -0.053 54.835 54.840 0.080 0.000 0.821 217 L CB 0.252 42.364 42.059 0.089 0.000 1.101 217 L HN 0.140 nan 8.230 nan 0.000 0.488 218 L N 0.208 121.481 121.223 0.083 0.000 2.044 218 L HA -0.033 4.307 4.340 0.000 0.000 0.205 218 L C 1.581 178.497 176.870 0.077 0.000 1.075 218 L CA 0.705 55.588 54.840 0.071 0.000 0.747 218 L CB -0.337 41.749 42.059 0.045 0.000 0.903 218 L HN 0.591 nan 8.230 nan 0.000 0.435 219 R N 0.565 121.114 120.500 0.082 0.000 2.679 219 R HA 0.044 4.384 4.340 0.000 0.000 0.268 219 R C -0.445 175.924 176.300 0.115 0.000 1.044 219 R CA 0.063 56.189 56.100 0.043 0.000 1.105 219 R CB 0.614 30.934 30.300 0.034 0.000 0.989 219 R HN -0.003 nan 8.270 nan 0.000 0.447 220 S N 2.150 117.851 115.700 0.000 0.000 2.525 220 S HA 0.386 4.856 4.470 0.000 0.000 0.290 220 S C -1.490 173.121 174.600 0.018 0.000 1.152 220 S CA -0.405 57.876 58.200 0.134 0.000 1.072 220 S CB 0.896 64.192 63.200 0.160 0.000 1.027 220 S HN 0.440 nan 8.310 nan 0.000 0.500 221 Y N 1.822 122.153 120.300 0.051 0.000 2.376 221 Y HA 0.572 5.122 4.550 0.000 0.000 0.340 221 Y C -0.322 175.564 175.900 -0.023 0.000 0.965 221 Y CA -0.731 57.391 58.100 0.036 0.000 1.078 221 Y CB 1.146 39.502 38.460 -0.173 0.000 1.193 221 Y HN 0.405 nan 8.280 nan 0.000 0.452 222 L N 3.241 124.645 121.223 0.301 0.000 2.386 222 L HA 0.885 5.225 4.340 0.000 0.000 0.271 222 L C -0.574 176.634 176.870 0.564 0.000 0.993 222 L CA -1.199 53.816 54.840 0.292 0.000 0.819 222 L CB 2.054 44.080 42.059 -0.055 0.000 1.294 222 L HN 0.685 nan 8.230 nan 0.000 0.414 223 A N 1.860 125.028 122.820 0.579 0.000 2.287 223 A HA 0.734 5.054 4.320 0.000 0.000 0.317 223 A C -0.201 177.520 177.584 0.229 0.000 1.220 223 A CA -0.453 51.767 52.037 0.306 0.000 0.835 223 A CB 1.173 20.165 19.000 -0.013 0.000 1.180 223 A HN 0.677 nan 8.150 nan 0.000 0.500 224 S N 1.199 117.070 115.700 0.286 0.000 2.537 224 S HA 0.796 5.266 4.470 0.000 0.000 0.301 224 S C -0.769 173.908 174.600 0.129 0.000 1.092 224 S CA -0.690 57.662 58.200 0.254 0.000 1.048 224 S CB 1.705 65.214 63.200 0.516 0.000 1.053 224 S HN 0.915 nan 8.310 nan 0.000 0.501 225 V N 1.878 121.746 119.914 -0.076 0.000 2.623 225 V HA 0.765 4.885 4.120 0.000 0.000 0.304 225 V C -0.314 175.607 176.094 -0.288 0.000 1.054 225 V CA -0.247 61.959 62.300 -0.158 0.000 0.882 225 V CB 1.960 33.692 31.823 -0.152 0.000 1.002 225 V HN 1.125 nan 8.190 nan 0.000 0.424 226 S N 3.152 118.683 115.700 -0.281 0.000 2.671 226 S HA 0.456 4.926 4.470 0.000 0.000 0.299 226 S C 0.381 174.950 174.600 -0.051 0.000 1.116 226 S CA -0.513 57.525 58.200 -0.269 0.000 0.912 226 S CB 2.335 65.243 63.200 -0.486 0.000 1.130 226 S HN 0.722 nan 8.310 nan 0.000 0.501 227 Q N 0.271 120.073 119.800 0.004 0.000 2.435 227 Q HA -0.022 4.318 4.340 0.000 0.000 0.207 227 Q C 0.531 176.560 176.000 0.048 0.000 0.956 227 Q CA 0.960 56.784 55.803 0.036 0.000 0.917 227 Q CB -0.175 28.567 28.738 0.008 0.000 0.997 227 Q HN 0.797 nan 8.270 nan 0.000 0.497 228 D N 0.099 120.546 120.400 0.078 0.000 2.392 228 D HA -0.145 4.495 4.640 0.000 0.000 0.228 228 D C 0.049 176.415 176.300 0.110 0.000 1.003 228 D CA 0.238 54.301 54.000 0.105 0.000 0.917 228 D CB -0.062 40.834 40.800 0.161 0.000 0.890 228 D HN 0.069 nan 8.370 nan 0.000 0.532 229 R N -1.315 119.249 120.500 0.107 0.000 3.854 229 R HA -0.130 4.211 4.340 0.000 0.000 0.352 229 R C -0.303 176.136 176.300 0.231 0.000 1.156 229 R CA 1.127 57.313 56.100 0.144 0.000 0.917 229 R CB -3.038 27.347 30.300 0.140 0.000 1.471 229 R HN 0.580 nan 8.270 nan 0.000 0.521 230 T N -3.336 111.338 114.554 0.199 0.000 2.916 230 T HA 0.607 4.957 4.350 0.000 0.000 0.292 230 T C -0.182 174.626 174.700 0.180 0.000 1.055 230 T CA -0.616 61.620 62.100 0.225 0.000 1.009 230 T CB 2.695 71.650 68.868 0.145 0.000 1.118 230 T HN 0.282 nan 8.240 nan 0.000 0.497 231 C N 4.418 123.782 119.300 0.108 0.000 2.319 231 C HA 0.742 5.202 4.460 0.000 0.000 0.323 231 C C -0.669 174.264 174.990 -0.094 0.000 1.277 231 C CA -0.950 58.061 59.018 -0.012 0.000 1.517 231 C CB -1.045 26.575 27.740 -0.200 0.000 2.206 231 C HN 0.834 nan 8.230 nan 0.000 0.486 232 I N 7.459 127.989 120.570 -0.066 0.000 2.359 232 I HA 0.409 4.580 4.170 0.000 0.000 0.294 232 I C -0.026 175.879 176.117 -0.353 0.000 0.987 232 I CA -0.440 60.650 61.300 -0.349 0.000 1.225 232 I CB 1.384 39.026 38.000 -0.598 0.000 1.366 232 I HN 0.480 nan 8.210 nan 0.000 0.466 233 I N 5.809 126.137 120.570 -0.402 0.000 2.312 233 I HA 0.216 4.386 4.170 0.000 0.000 0.290 233 I C -0.716 175.281 176.117 -0.200 0.000 1.008 233 I CA -0.592 60.614 61.300 -0.157 0.000 1.226 233 I CB 0.714 38.693 38.000 -0.036 0.000 1.371 233 I HN 0.466 nan 8.210 nan 0.000 0.468 234 W N 5.520 126.891 121.300 0.118 0.000 2.433 234 W HA 0.557 5.218 4.660 0.002 0.000 0.315 234 W C 0.434 177.067 176.519 0.189 0.000 1.087 234 W CA -0.515 56.921 57.345 0.150 0.000 1.205 234 W CB 1.389 30.882 29.460 0.055 0.000 1.288 234 W HN 0.473 nan 8.180 nan 0.000 0.504 235 T N -0.120 114.608 114.554 0.290 0.000 2.908 235 T HA 0.603 4.953 4.350 0.000 0.000 0.290 235 T C -0.995 173.576 174.700 -0.214 0.000 1.034 235 T CA -1.074 60.972 62.100 -0.089 0.000 1.010 235 T CB 2.297 70.974 68.868 -0.319 0.000 1.068 235 T HN 0.485 nan 8.240 nan 0.000 0.481 236 Q N 0.673 120.158 119.800 -0.525 0.000 2.295 236 Q HA 0.244 4.584 4.340 0.000 0.000 0.259 236 Q C -0.693 175.065 176.000 -0.403 0.000 0.966 236 Q CA -0.553 54.811 55.803 -0.731 0.000 0.763 236 Q CB 1.738 29.556 28.738 -1.533 0.000 1.283 236 Q HN 0.708 nan 8.270 nan 0.000 0.445 237 D N 1.769 122.006 120.400 -0.272 0.000 2.219 237 D HA -0.053 4.588 4.640 0.000 0.000 0.205 237 D C -0.117 176.105 176.300 -0.129 0.000 0.970 237 D CA 1.215 55.120 54.000 -0.157 0.000 0.851 237 D CB 0.349 41.083 40.800 -0.109 0.000 0.943 237 D HN 0.353 nan 8.370 nan 0.000 0.488 238 N N -0.466 118.132 118.700 -0.169 0.000 2.369 238 N HA 0.043 4.784 4.740 0.000 0.000 0.287 238 N C 0.102 175.537 175.510 -0.125 0.000 1.067 238 N CA -0.349 52.636 53.050 -0.109 0.000 0.888 238 N CB 1.411 39.850 38.487 -0.079 0.000 1.616 238 N HN -0.281 nan 8.380 nan 0.000 0.482 239 E N 1.081 121.249 120.200 -0.053 0.000 2.233 239 E HA -0.245 4.105 4.350 0.000 0.000 0.199 239 E C 0.181 176.775 176.600 -0.009 0.000 1.004 239 E CA 1.420 57.817 56.400 -0.005 0.000 0.819 239 E CB 0.176 29.902 29.700 0.044 0.000 0.738 239 E HN 0.660 nan 8.360 nan 0.000 0.478 240 Q N -0.523 119.258 119.800 -0.030 0.000 2.247 240 Q HA 0.172 4.512 4.340 0.000 0.000 0.211 240 Q C 0.598 176.573 176.000 -0.041 0.000 0.861 240 Q CA -0.138 55.656 55.803 -0.016 0.000 0.949 240 Q CB 1.489 30.224 28.738 -0.005 0.000 1.115 240 Q HN 0.076 nan 8.270 nan 0.000 0.507 241 G N 1.433 110.175 108.800 -0.097 0.000 2.613 241 G HA2 0.488 4.448 3.960 0.000 0.000 0.303 241 G HA3 0.488 4.448 3.960 0.000 0.000 0.303 241 G C -2.691 172.115 174.900 -0.157 0.000 1.312 241 G CA -1.257 43.778 45.100 -0.108 0.000 1.036 241 G HN -0.132 nan 8.290 nan 0.000 0.513 242 P HA 0.186 nan 4.420 nan 0.000 0.273 242 P C -1.114 176.109 177.300 -0.129 0.000 1.250 242 P CA -0.194 62.889 63.100 -0.028 0.000 0.793 242 P CB 0.604 32.314 31.700 0.016 0.000 1.011 243 W N 0.915 122.231 121.300 0.028 0.000 2.433 243 W HA 0.387 5.047 4.660 0.000 0.000 0.315 243 W C 0.354 176.943 176.519 0.116 0.000 1.087 243 W CA -0.323 57.065 57.345 0.072 0.000 1.205 243 W CB 0.986 30.502 29.460 0.093 0.000 1.288 243 W HN 0.050 nan 8.180 nan 0.000 0.504 244 K N 3.076 123.632 120.400 0.261 0.000 2.174 244 K HA 0.285 4.605 4.320 0.000 0.000 0.275 244 K C -0.127 176.563 176.600 0.150 0.000 1.015 244 K CA -0.835 55.543 56.287 0.153 0.000 0.933 244 K CB 1.318 33.843 32.500 0.042 0.000 1.025 244 K HN 0.350 nan 8.250 nan 0.000 0.463 245 K N 1.690 122.076 120.400 -0.024 0.000 2.292 245 K HA 0.331 4.651 4.320 0.000 0.000 0.257 245 K C -1.304 175.118 176.600 -0.297 0.000 0.940 245 K CA -0.353 55.706 56.287 -0.380 0.000 0.811 245 K CB 1.727 33.910 32.500 -0.528 0.000 1.120 245 K HN 0.418 nan 8.250 nan 0.000 0.428 246 T N 4.306 118.645 114.554 -0.357 0.000 2.971 246 T HA 0.292 4.642 4.350 0.000 0.000 0.304 246 T C -0.571 173.987 174.700 -0.237 0.000 1.038 246 T CA -0.689 61.298 62.100 -0.188 0.000 1.007 246 T CB 0.893 69.756 68.868 -0.009 0.000 1.055 246 T HN 0.511 nan 8.240 nan 0.000 0.451 247 L N 3.998 125.113 121.223 -0.179 0.000 2.410 247 L HA 0.191 4.531 4.340 0.000 0.000 0.273 247 L C 1.732 178.518 176.870 -0.140 0.000 1.144 247 L CA -0.374 54.362 54.840 -0.172 0.000 0.863 247 L CB 0.524 42.507 42.059 -0.128 0.000 1.140 247 L HN 0.647 nan 8.230 nan 0.000 0.463 248 L N 4.312 125.393 121.223 -0.238 0.000 1.997 248 L HA -0.188 4.152 4.340 0.000 0.000 0.216 248 L C 0.981 177.723 176.870 -0.213 0.000 1.074 248 L CA 1.967 56.597 54.840 -0.351 0.000 0.763 248 L CB -0.142 41.574 42.059 -0.573 0.000 0.890 248 L HN 0.718 nan 8.230 nan 0.000 0.434 249 K N -2.192 118.070 120.400 -0.230 0.000 2.482 249 K HA 0.303 4.623 4.320 0.000 0.000 0.257 249 K C 0.314 176.834 176.600 -0.133 0.000 0.969 249 K CA -0.591 55.600 56.287 -0.160 0.000 0.842 249 K CB 1.229 33.588 32.500 -0.236 0.000 1.359 249 K HN -0.024 nan 8.250 nan 0.000 0.441 250 E N 0.683 120.833 120.200 -0.084 0.000 2.204 250 E HA -0.085 4.265 4.350 0.000 0.000 0.194 250 E C -0.383 176.168 176.600 -0.081 0.000 0.989 250 E CA 1.020 57.379 56.400 -0.067 0.000 0.824 250 E CB 0.195 29.873 29.700 -0.038 0.000 0.756 250 E HN 0.470 nan 8.360 nan 0.000 0.477 251 E N 1.135 121.265 120.200 -0.118 0.000 2.207 251 E HA 0.202 4.552 4.350 0.000 0.000 0.270 251 E C -0.408 176.099 176.600 -0.154 0.000 0.927 251 E CA -0.823 55.509 56.400 -0.112 0.000 0.799 251 E CB 1.306 30.946 29.700 -0.099 0.000 1.172 251 E HN -0.119 nan 8.360 nan 0.000 0.404 252 K N 1.474 121.830 120.400 -0.073 0.000 2.518 252 K HA 0.041 4.361 4.320 0.000 0.000 0.276 252 K C 0.008 176.574 176.600 -0.055 0.000 0.974 252 K CA 0.583 56.864 56.287 -0.010 0.000 0.986 252 K CB 0.139 32.658 32.500 0.032 0.000 0.901 252 K HN 0.335 nan 8.250 nan 0.000 0.497 253 F N 2.005 121.959 119.950 0.006 0.000 2.399 253 F HA 0.074 4.601 4.527 0.000 0.000 0.313 253 F C -0.879 174.934 175.800 0.022 0.000 1.202 253 F CA -1.506 56.508 58.000 0.023 0.000 1.192 253 F CB 0.042 39.057 39.000 0.025 0.000 1.256 253 F HN 0.434 nan 8.300 nan 0.000 0.558 254 P HA -0.068 nan 4.420 nan 0.000 0.217 254 P C -0.277 177.084 177.300 0.103 0.000 1.151 254 P CA 1.339 64.514 63.100 0.125 0.000 0.828 254 P CB 0.321 32.089 31.700 0.112 0.000 0.788 255 D N -2.396 118.076 120.400 0.121 0.000 2.758 255 D HA 0.177 4.817 4.640 0.000 0.000 0.279 255 D C -0.839 175.500 176.300 0.064 0.000 1.111 255 D CA -0.951 53.086 54.000 0.062 0.000 1.109 255 D CB 1.592 42.406 40.800 0.022 0.000 1.428 255 D HN -0.305 nan 8.370 nan 0.000 0.586 256 V N 1.223 121.155 119.914 0.030 0.000 2.843 256 V HA 0.275 4.395 4.120 0.000 0.000 0.305 256 V C -0.188 175.932 176.094 0.044 0.000 1.065 256 V CA 0.042 62.370 62.300 0.046 0.000 1.116 256 V CB 0.464 32.323 31.823 0.059 0.000 0.968 256 V HN 0.310 nan 8.190 nan 0.000 0.487 257 L N 6.382 127.625 121.223 0.032 0.000 2.322 257 L HA 0.372 4.712 4.340 0.000 0.000 0.279 257 L C 0.424 177.379 176.870 0.142 0.000 1.036 257 L CA -0.324 54.510 54.840 -0.011 0.000 0.807 257 L CB 1.723 43.675 42.059 -0.178 0.000 1.226 257 L HN 0.846 nan 8.230 nan 0.000 0.433 258 W N 2.328 123.549 121.300 -0.131 0.000 3.412 258 W HA 0.212 4.872 4.660 -0.000 0.000 0.236 258 W C 0.438 176.904 176.519 -0.089 0.000 1.030 258 W CA 0.024 57.310 57.345 -0.097 0.000 1.850 258 W CB 1.060 30.477 29.460 -0.073 0.000 0.979 258 W HN 0.395 nan 8.180 nan 0.000 0.716 259 R N 0.386 120.921 120.500 0.058 0.000 2.854 259 R HA 0.648 4.988 4.340 0.000 0.000 0.271 259 R C -1.124 175.139 176.300 -0.062 0.000 0.994 259 R CA -0.535 55.544 56.100 -0.036 0.000 0.945 259 R CB 1.481 31.808 30.300 0.046 0.000 1.194 259 R HN -0.045 nan 8.270 nan 0.000 0.476 260 A N 0.373 123.145 122.820 -0.080 0.000 2.459 260 A HA 0.583 4.903 4.320 0.000 0.000 0.296 260 A C -1.131 176.384 177.584 -0.115 0.000 1.039 260 A CA -0.511 51.442 52.037 -0.141 0.000 0.698 260 A CB 1.895 20.783 19.000 -0.187 0.000 1.261 260 A HN 0.495 nan 8.150 nan 0.000 0.405 261 S N 1.375 116.979 115.700 -0.159 0.000 2.619 261 S HA 0.648 5.118 4.470 0.000 0.000 0.280 261 S C -1.622 172.930 174.600 -0.080 0.000 1.150 261 S CA -0.328 57.846 58.200 -0.042 0.000 0.978 261 S CB 0.454 63.684 63.200 0.050 0.000 1.041 261 S HN 0.581 nan 8.310 nan 0.000 0.485 262 W N 3.583 124.967 121.300 0.140 0.000 2.316 262 W HA 0.449 5.109 4.660 -0.001 0.000 0.321 262 W C 1.054 177.652 176.519 0.131 0.000 1.203 262 W CA -0.493 56.940 57.345 0.147 0.000 1.214 262 W CB 0.962 30.527 29.460 0.175 0.000 1.169 262 W HN 0.753 nan 8.180 nan 0.000 0.561 263 S N 2.209 118.137 115.700 0.381 0.000 2.580 263 S HA 0.060 4.530 4.470 0.000 0.000 0.266 263 S C 0.975 175.718 174.600 0.238 0.000 1.354 263 S CA -0.520 57.829 58.200 0.250 0.000 1.008 263 S CB 0.584 63.907 63.200 0.206 0.000 0.898 263 S HN 0.559 nan 8.310 nan 0.000 0.555 264 L N 0.721 122.037 121.223 0.156 0.000 2.131 264 L HA -0.091 4.249 4.340 0.000 0.000 0.210 264 L C 2.527 179.468 176.870 0.118 0.000 1.092 264 L CA 1.257 56.173 54.840 0.127 0.000 0.759 264 L CB -0.918 41.182 42.059 0.070 0.000 0.903 264 L HN 0.731 nan 8.230 nan 0.000 0.435 265 S N -0.705 115.063 115.700 0.112 0.000 2.527 265 S HA 0.114 4.585 4.470 0.000 0.000 0.222 265 S C 1.524 176.174 174.600 0.083 0.000 0.985 265 S CA 0.773 59.025 58.200 0.088 0.000 0.921 265 S CB 0.422 63.667 63.200 0.074 0.000 0.772 265 S HN 0.677 nan 8.310 nan 0.000 0.529 266 G N 2.437 111.318 108.800 0.134 0.000 2.157 266 G HA2 -0.282 3.679 3.960 0.000 0.000 0.239 266 G HA3 -0.282 3.679 3.960 0.000 0.000 0.239 266 G C 0.672 175.619 174.900 0.078 0.000 0.982 266 G CA 0.442 45.586 45.100 0.074 0.000 0.650 266 G HN 0.620 nan 8.290 nan 0.000 0.527 267 N N -0.296 118.518 118.700 0.189 0.000 2.415 267 N HA 0.156 4.896 4.740 0.000 0.000 0.174 267 N C 0.581 176.360 175.510 0.450 0.000 1.048 267 N CA 0.927 54.105 53.050 0.214 0.000 0.895 267 N CB 0.239 38.788 38.487 0.103 0.000 1.036 267 N HN 0.438 nan 8.380 nan 0.000 0.449 268 V N 1.924 122.106 119.914 0.446 0.000 2.427 268 V HA 0.382 4.502 4.120 0.000 0.000 0.286 268 V C -0.534 175.773 176.094 0.356 0.000 1.034 268 V CA -0.963 61.576 62.300 0.399 0.000 0.893 268 V CB 1.601 33.568 31.823 0.240 0.000 0.982 268 V HN 0.156 nan 8.190 nan 0.000 0.452 269 L N 4.880 126.216 121.223 0.188 0.000 2.313 269 L HA 0.861 5.201 4.340 0.000 0.000 0.283 269 L C 0.160 177.020 176.870 -0.016 0.000 1.013 269 L CA -0.134 54.553 54.840 -0.253 0.000 0.816 269 L CB 1.306 42.937 42.059 -0.713 0.000 1.236 269 L HN 0.743 nan 8.230 nan 0.000 0.419 270 A N 6.679 129.454 122.820 -0.075 0.000 2.273 270 A HA 0.666 4.986 4.320 0.000 0.000 0.315 270 A C -1.005 176.572 177.584 -0.013 0.000 1.256 270 A CA -0.503 51.548 52.037 0.023 0.000 0.851 270 A CB 0.285 19.301 19.000 0.026 0.000 1.172 270 A HN 0.711 nan 8.150 nan 0.000 0.508 271 L N 2.250 123.510 121.223 0.061 0.000 2.282 271 L HA 0.387 4.727 4.340 0.000 0.000 0.288 271 L C 0.224 177.095 176.870 0.001 0.000 1.033 271 L CA -0.350 54.477 54.840 -0.022 0.000 0.807 271 L CB 1.861 43.868 42.059 -0.086 0.000 1.209 271 L HN 0.621 nan 8.230 nan 0.000 0.423 272 S N 1.680 117.377 115.700 -0.005 0.000 2.438 272 S HA 0.648 5.118 4.470 0.000 0.000 0.293 272 S C 0.281 174.898 174.600 0.029 0.000 1.141 272 S CA -0.551 57.672 58.200 0.040 0.000 1.080 272 S CB 1.494 64.755 63.200 0.102 0.000 0.978 272 S HN 0.785 nan 8.310 nan 0.000 0.479 273 G N 1.322 110.123 108.800 0.002 0.000 2.685 273 G HA2 0.562 4.523 3.960 0.000 0.000 0.298 273 G HA3 0.562 4.523 3.960 0.000 0.000 0.298 273 G C 0.793 175.676 174.900 -0.030 0.000 1.277 273 G CA -0.508 44.578 45.100 -0.024 0.000 0.986 273 G HN 0.697 nan 8.290 nan 0.000 0.487 274 G N -0.394 108.383 108.800 -0.038 0.000 2.484 274 G HA2 -0.052 3.908 3.960 0.000 0.000 0.218 274 G HA3 -0.052 3.908 3.960 0.000 0.000 0.218 274 G C 1.048 175.921 174.900 -0.046 0.000 1.130 274 G CA 1.311 46.363 45.100 -0.080 0.000 0.784 274 G HN 0.656 nan 8.290 nan 0.000 0.543 275 D N 0.412 120.814 120.400 0.003 0.000 2.390 275 D HA -0.059 4.581 4.640 0.000 0.000 0.235 275 D C 0.435 176.743 176.300 0.013 0.000 1.040 275 D CA -0.173 53.840 54.000 0.021 0.000 0.923 275 D CB -0.639 40.201 40.800 0.066 0.000 0.886 275 D HN 0.112 nan 8.370 nan 0.000 0.532 276 N N 0.047 118.741 118.700 -0.010 0.000 2.727 276 N HA -0.185 4.555 4.740 0.000 0.000 0.251 276 N C -1.018 174.509 175.510 0.028 0.000 1.040 276 N CA 0.791 53.836 53.050 -0.010 0.000 0.712 276 N CB -1.196 37.278 38.487 -0.022 0.000 0.912 276 N HN 0.530 nan 8.380 nan 0.000 0.545 277 K N -0.838 119.589 120.400 0.045 0.000 2.502 277 K HA 0.608 4.928 4.320 0.000 0.000 0.257 277 K C -0.732 175.910 176.600 0.071 0.000 0.938 277 K CA -0.687 55.647 56.287 0.079 0.000 0.819 277 K CB 2.540 35.106 32.500 0.110 0.000 1.333 277 K HN -0.101 nan 8.250 nan 0.000 0.434 278 V N 2.138 122.094 119.914 0.070 0.000 2.398 278 V HA 0.410 4.530 4.120 0.000 0.000 0.286 278 V C -0.259 175.879 176.094 0.073 0.000 1.026 278 V CA -0.589 61.748 62.300 0.063 0.000 0.868 278 V CB 1.357 33.203 31.823 0.039 0.000 0.982 278 V HN 0.938 nan 8.190 nan 0.000 0.443 279 T N 3.840 118.462 114.554 0.113 0.000 2.829 279 T HA 0.777 5.128 4.350 0.000 0.000 0.280 279 T C -0.708 173.985 174.700 -0.012 0.000 0.999 279 T CA -0.688 61.443 62.100 0.051 0.000 0.983 279 T CB 1.288 70.287 68.868 0.218 0.000 0.968 279 T HN 0.321 nan 8.240 nan 0.000 0.446 280 L N 2.527 123.602 121.223 -0.246 0.000 2.322 280 L HA 0.734 5.074 4.340 0.000 0.000 0.279 280 L C -0.963 175.680 176.870 -0.378 0.000 1.036 280 L CA -0.932 53.824 54.840 -0.140 0.000 0.807 280 L CB 1.174 43.198 42.059 -0.059 0.000 1.226 280 L HN 0.699 nan 8.230 nan 0.000 0.433 281 W N 2.121 123.501 121.300 0.133 0.000 3.127 281 W HA 0.649 5.309 4.660 -0.000 0.000 0.330 281 W C -0.733 176.053 176.519 0.444 0.000 1.187 281 W CA -0.661 56.843 57.345 0.265 0.000 1.198 281 W CB 1.789 31.388 29.460 0.230 0.000 1.408 281 W HN 0.360 nan 8.180 nan 0.000 0.529 282 K N -0.344 120.481 120.400 0.709 0.000 2.579 282 K HA 0.555 4.875 4.320 0.000 0.000 0.284 282 K C -1.165 175.465 176.600 0.049 0.000 0.990 282 K CA -1.123 55.439 56.287 0.459 0.000 0.880 282 K CB 1.972 34.622 32.500 0.249 0.000 1.488 282 K HN 0.453 nan 8.250 nan 0.000 0.425 283 E N 1.269 121.220 120.200 -0.415 0.000 2.331 283 E HA 0.074 4.425 4.350 0.000 0.000 0.272 283 E C -0.368 176.110 176.600 -0.204 0.000 1.036 283 E CA -0.719 55.357 56.400 -0.541 0.000 0.864 283 E CB 0.760 30.046 29.700 -0.691 0.000 1.035 283 E HN 0.607 nan 8.360 nan 0.000 0.408 284 N N 2.117 120.729 118.700 -0.146 0.000 2.476 284 N HA 0.073 4.814 4.740 0.000 0.000 0.287 284 N C 0.774 176.242 175.510 -0.070 0.000 1.262 284 N CA -0.479 52.532 53.050 -0.066 0.000 0.980 284 N CB 0.352 38.826 38.487 -0.022 0.000 1.163 284 N HN 0.426 nan 8.380 nan 0.000 0.592 285 L N -0.855 120.345 121.223 -0.038 0.000 2.081 285 L HA -0.135 4.205 4.340 0.000 0.000 0.212 285 L C 1.455 178.307 176.870 -0.031 0.000 1.080 285 L CA 1.522 56.344 54.840 -0.030 0.000 0.754 285 L CB -0.353 41.697 42.059 -0.015 0.000 0.893 285 L HN 0.599 nan 8.230 nan 0.000 0.433 286 E N -0.465 119.717 120.200 -0.030 0.000 2.489 286 E HA 0.038 4.388 4.350 0.000 0.000 0.193 286 E C 1.474 178.053 176.600 -0.036 0.000 1.057 286 E CA 0.777 57.163 56.400 -0.022 0.000 0.866 286 E CB 0.421 30.116 29.700 -0.009 0.000 0.916 286 E HN 0.540 nan 8.360 nan 0.000 0.500 287 G N 1.677 110.431 108.800 -0.077 0.000 2.157 287 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 287 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 287 G C 0.274 175.066 174.900 -0.180 0.000 0.979 287 G CA 0.169 45.192 45.100 -0.128 0.000 0.650 287 G HN 0.120 nan 8.290 nan 0.000 0.529 288 K N -0.095 120.242 120.400 -0.105 0.000 2.249 288 K HA 0.497 4.817 4.320 0.000 0.000 0.280 288 K C 0.047 176.616 176.600 -0.052 0.000 1.033 288 K CA -0.560 55.713 56.287 -0.023 0.000 0.946 288 K CB 0.269 32.797 32.500 0.047 0.000 1.005 288 K HN 0.280 nan 8.250 nan 0.000 0.469 289 W N 2.959 124.344 121.300 0.142 0.000 2.266 289 W HA 0.188 4.848 4.660 -0.000 0.000 0.317 289 W C 0.439 177.152 176.519 0.324 0.000 1.310 289 W CA -0.074 57.407 57.345 0.226 0.000 1.207 289 W CB 0.440 30.006 29.460 0.177 0.000 1.199 289 W HN 0.523 nan 8.180 nan 0.000 0.544 290 E N 3.058 123.604 120.200 0.577 0.000 2.383 290 E HA 0.494 4.844 4.350 0.000 0.000 0.275 290 E C -2.803 173.960 176.600 0.270 0.000 0.918 290 E CA -2.803 53.847 56.400 0.416 0.000 0.764 290 E CB 1.938 31.755 29.700 0.195 0.000 1.252 290 E HN -0.032 nan 8.360 nan 0.000 0.449 291 P HA -0.028 nan 4.420 nan 0.000 0.261 291 P C -0.484 176.717 177.300 -0.166 0.000 1.173 291 P CA 0.477 63.340 63.100 -0.396 0.000 0.760 291 P CB 0.673 32.180 31.700 -0.321 0.000 0.783 292 A N 3.068 125.777 122.820 -0.184 0.000 2.606 292 A HA 0.622 4.943 4.320 0.000 0.000 0.290 292 A C 0.612 178.154 177.584 -0.071 0.000 1.174 292 A CA 0.361 52.365 52.037 -0.055 0.000 0.958 292 A CB -0.412 18.613 19.000 0.042 0.000 1.194 292 A HN 0.723 nan 8.150 nan 0.000 0.526 293 G N -0.828 107.897 108.800 -0.125 0.000 2.357 293 G HA2 0.313 4.273 3.960 0.000 0.000 0.643 293 G HA3 0.313 4.273 3.960 0.000 0.000 0.643 293 G C -1.091 173.749 174.900 -0.100 0.000 1.358 293 G CA -0.200 44.850 45.100 -0.083 0.000 0.986 293 G HN 0.492 nan 8.290 nan 0.000 0.620 294 E N -1.654 118.526 120.200 -0.032 0.000 2.413 294 E HA 0.679 5.030 4.350 0.000 0.000 0.277 294 E C -1.379 175.234 176.600 0.022 0.000 0.958 294 E CA -0.922 55.488 56.400 0.016 0.000 0.779 294 E CB 2.593 32.350 29.700 0.094 0.000 1.278 294 E HN 0.816 nan 8.360 nan 0.000 0.456 295 V N 3.152 123.079 119.914 0.022 0.000 2.462 295 V HA 0.246 4.367 4.120 0.000 0.000 0.288 295 V C -0.525 175.553 176.094 -0.026 0.000 1.020 295 V CA -0.554 61.701 62.300 -0.075 0.000 0.857 295 V CB 0.895 32.687 31.823 -0.052 0.000 1.013 295 V HN 0.814 nan 8.190 nan 0.000 0.431 296 H N 1.066 120.130 119.070 -0.011 0.000 3.170 296 H HA 0.399 4.955 4.556 0.000 0.000 0.264 296 H C 0.770 176.092 175.328 -0.010 0.000 1.113 296 H CA -0.544 55.500 56.048 -0.006 0.000 1.194 296 H CB 0.093 29.854 29.762 -0.003 0.000 1.553 296 H HN 0.532 nan 8.280 nan 0.000 0.538 297 Q N 0.000 119.682 119.800 -0.196 0.000 2.315 297 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 297 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 297 Q CB 0.000 28.666 28.738 -0.120 0.000 1.108 297 Q HN 0.000 nan 8.270 nan 0.000 0.481