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 1zth_1_C DATA FIRST_RESID 2 DATA SEQUENCE KDLKKIESYL DKLRIKEKDG EERKIYAEVL DGRTLKTLYK LSAKGYITAX DATA SEQUENCE GGVISTGKEA NVFYADGVFD GKPVAXAVKI YRIXXXXXXX XDEYLYGDXX DATA SEQUENCE XXXXXXXXKE KVFIWTEKEF RNLERAKEAG VSVPQPYTYX KNVLLXEFIG DATA SEQUENCE EDELPAPTLV ELGRELKELD VEGIFNDVVE NVKRLYQEAE LVHADLSEYN DATA SEQUENCE IXYIDKVYFI DXGQAVTLRH PXAESYLERD VRNIIRFFSK YGVKADFEEX DATA SEQUENCE LKEVKGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.699 176.600 0.165 0.000 0.988 2 K CA 0.000 56.357 56.287 0.117 0.000 0.838 2 K CB 0.000 32.575 32.500 0.124 0.000 1.064 3 D N 4.495 124.964 120.400 0.114 0.000 2.383 3 D HA 0.184 4.850 4.640 0.044 0.000 0.245 3 D C -0.258 176.088 176.300 0.076 0.000 1.263 3 D CA -0.065 54.021 54.000 0.144 0.000 0.936 3 D CB 0.281 41.146 40.800 0.107 0.000 1.053 3 D HN 0.317 nan 8.370 nan 0.000 0.507 4 L N 4.230 125.453 121.223 0.001 0.000 2.380 4 L HA 0.191 4.558 4.340 0.044 0.000 0.273 4 L C 1.496 178.306 176.870 -0.100 0.000 1.138 4 L CA -0.586 54.095 54.840 -0.265 0.000 0.832 4 L CB 0.932 42.429 42.059 -0.937 0.000 1.124 4 L HN 0.307 nan 8.230 nan 0.000 0.454 5 K N 1.489 121.843 120.400 -0.077 0.000 2.361 5 K HA 0.071 4.417 4.320 0.044 0.000 0.196 5 K C 0.658 177.263 176.600 0.009 0.000 1.039 5 K CA 0.485 56.772 56.287 0.001 0.000 1.001 5 K CB -0.274 32.224 32.500 -0.004 0.000 0.795 5 K HN 0.533 nan 8.250 nan 0.000 0.495 6 K N 1.629 121.998 120.400 -0.051 0.000 2.221 6 K HA 0.383 4.730 4.320 0.044 0.000 0.258 6 K C 0.914 177.529 176.600 0.024 0.000 0.944 6 K CA -0.525 55.755 56.287 -0.012 0.000 0.823 6 K CB 0.598 33.075 32.500 -0.038 0.000 1.113 6 K HN -0.238 nan 8.250 nan 0.000 0.431 7 I N 1.386 122.026 120.570 0.115 0.000 2.264 7 I HA -0.236 3.961 4.170 0.044 0.000 0.248 7 I C 1.785 177.971 176.117 0.116 0.000 1.111 7 I CA 1.740 63.157 61.300 0.196 0.000 1.382 7 I CB -1.015 37.059 38.000 0.123 0.000 1.060 7 I HN 0.843 nan 8.210 nan 0.000 0.418 8 E N 0.667 120.884 120.200 0.028 0.000 2.150 8 E HA -0.108 4.268 4.350 0.044 0.000 0.193 8 E C 2.301 178.858 176.600 -0.072 0.000 0.985 8 E CA 1.162 57.552 56.400 -0.016 0.000 0.814 8 E CB -0.318 29.369 29.700 -0.023 0.000 0.752 8 E HN 0.330 nan 8.360 nan 0.000 0.466 9 S N 0.083 115.703 115.700 -0.135 0.000 2.382 9 S HA -0.140 4.357 4.470 0.044 0.000 0.228 9 S C 1.544 175.957 174.600 -0.312 0.000 1.027 9 S CA 0.983 59.032 58.200 -0.252 0.000 0.991 9 S CB -0.340 62.645 63.200 -0.357 0.000 0.823 9 S HN 0.299 nan 8.310 nan 0.000 0.469 10 Y N 1.868 122.069 120.300 -0.166 0.000 2.200 10 Y HA 0.021 4.598 4.550 0.045 0.000 0.290 10 Y C 2.140 177.925 175.900 -0.192 0.000 1.137 10 Y CA 0.571 58.549 58.100 -0.203 0.000 1.163 10 Y CB -0.689 37.708 38.460 -0.106 0.000 0.988 10 Y HN 0.145 nan 8.280 nan 0.000 0.518 11 L N -0.371 120.857 121.223 0.008 0.000 2.079 11 L HA -0.255 4.112 4.340 0.044 0.000 0.210 11 L C 1.884 178.676 176.870 -0.130 0.000 1.081 11 L CA 1.362 56.143 54.840 -0.098 0.000 0.752 11 L CB -0.550 41.453 42.059 -0.093 0.000 0.896 11 L HN 0.212 nan 8.230 nan 0.000 0.433 12 D N 0.066 120.393 120.400 -0.123 0.000 2.117 12 D HA -0.148 4.519 4.640 0.044 0.000 0.197 12 D C 2.212 178.429 176.300 -0.139 0.000 0.987 12 D CA 0.995 54.919 54.000 -0.127 0.000 0.829 12 D CB -0.089 40.632 40.800 -0.131 0.000 0.961 12 D HN 0.153 nan 8.370 nan 0.000 0.460 13 K N 0.406 120.688 120.400 -0.197 0.000 2.147 13 K HA -0.010 4.337 4.320 0.044 0.000 0.205 13 K C 2.065 178.616 176.600 -0.081 0.000 1.049 13 K CA 0.312 56.478 56.287 -0.202 0.000 0.936 13 K CB -0.243 31.958 32.500 -0.498 0.000 0.722 13 K HN 0.279 nan 8.250 nan 0.000 0.446 14 L N 0.296 121.467 121.223 -0.087 0.000 2.591 14 L HA 0.133 4.500 4.340 0.044 0.000 0.228 14 L C 0.164 176.977 176.870 -0.095 0.000 1.133 14 L CA 0.039 54.838 54.840 -0.069 0.000 0.880 14 L CB -0.104 41.886 42.059 -0.115 0.000 1.033 14 L HN 0.166 nan 8.230 nan 0.000 0.450 15 R N -0.337 120.107 120.500 -0.093 0.000 3.776 15 R HA -0.159 4.208 4.340 0.044 0.000 0.312 15 R C -0.215 176.023 176.300 -0.103 0.000 1.181 15 R CA 0.422 56.475 56.100 -0.078 0.000 0.836 15 R CB -2.375 27.901 30.300 -0.040 0.000 1.324 15 R HN 0.271 nan 8.270 nan 0.000 0.501 16 I N 1.898 122.368 120.570 -0.167 0.000 2.322 16 I HA 0.140 4.337 4.170 0.044 0.000 0.292 16 I C 1.131 177.175 176.117 -0.122 0.000 1.060 16 I CA 0.235 61.413 61.300 -0.203 0.000 1.309 16 I CB 0.816 38.564 38.000 -0.419 0.000 1.415 16 I HN 0.122 nan 8.210 nan 0.000 0.492 17 K N 4.268 124.624 120.400 -0.074 0.000 2.297 17 K HA 0.434 4.780 4.320 0.044 0.000 0.286 17 K C 1.114 177.694 176.600 -0.034 0.000 1.053 17 K CA 0.272 56.531 56.287 -0.047 0.000 0.940 17 K CB 0.236 32.718 32.500 -0.029 0.000 1.019 17 K HN 0.785 nan 8.250 nan 0.000 0.475 18 E N 2.018 122.199 120.200 -0.032 0.000 2.187 18 E HA -0.256 4.121 4.350 0.044 0.000 0.199 18 E C 2.424 179.020 176.600 -0.008 0.000 1.004 18 E CA 2.694 59.083 56.400 -0.019 0.000 0.813 18 E CB -1.280 28.409 29.700 -0.019 0.000 0.736 18 E HN 1.001 nan 8.360 nan 0.000 0.468 19 K N 1.244 121.639 120.400 -0.009 0.000 2.059 19 K HA -0.155 4.191 4.320 0.044 0.000 0.212 19 K C 1.407 178.010 176.600 0.006 0.000 1.050 19 K CA 1.569 57.855 56.287 -0.002 0.000 0.927 19 K CB -0.858 31.640 32.500 -0.004 0.000 0.714 19 K HN 0.518 nan 8.250 nan 0.000 0.447 20 D N 0.267 120.671 120.400 0.006 0.000 2.600 20 D HA 0.231 4.897 4.640 0.044 0.000 0.226 20 D C 1.348 177.668 176.300 0.033 0.000 1.119 20 D CA 0.393 54.406 54.000 0.021 0.000 1.051 20 D CB 0.088 40.901 40.800 0.023 0.000 1.106 20 D HN 0.441 nan 8.370 nan 0.000 0.491 21 G N 1.177 109.996 108.800 0.032 0.000 2.418 21 G HA2 -0.341 3.646 3.960 0.044 0.000 0.217 21 G HA3 -0.341 3.646 3.960 0.044 0.000 0.217 21 G C 1.608 176.542 174.900 0.057 0.000 1.158 21 G CA 1.126 46.248 45.100 0.037 0.000 0.771 21 G HN 0.503 nan 8.290 nan 0.000 0.545 22 E N 1.305 121.542 120.200 0.062 0.000 2.012 22 E HA -0.210 4.166 4.350 0.044 0.000 0.197 22 E C 2.128 178.802 176.600 0.123 0.000 1.007 22 E CA 1.976 58.423 56.400 0.078 0.000 0.816 22 E CB -0.867 28.874 29.700 0.068 0.000 0.762 22 E HN 0.562 nan 8.360 nan 0.000 0.451 23 E N 0.091 120.383 120.200 0.154 0.000 2.065 23 E HA -0.186 4.191 4.350 0.044 0.000 0.201 23 E C 2.310 179.104 176.600 0.323 0.000 1.016 23 E CA 1.619 58.188 56.400 0.282 0.000 0.818 23 E CB -0.185 29.674 29.700 0.264 0.000 0.749 23 E HN 0.432 nan 8.360 nan 0.000 0.453 24 R N 0.128 120.719 120.500 0.151 0.000 2.094 24 R HA -0.208 4.159 4.340 0.044 0.000 0.239 24 R C 2.679 179.063 176.300 0.140 0.000 1.137 24 R CA 2.142 58.302 56.100 0.100 0.000 0.943 24 R CB -0.663 29.658 30.300 0.034 0.000 0.850 24 R HN 0.237 nan 8.270 nan 0.000 0.433 25 K N 1.397 121.866 120.400 0.114 0.000 2.057 25 K HA -0.099 4.247 4.320 0.044 0.000 0.207 25 K C 1.985 178.655 176.600 0.116 0.000 1.049 25 K CA 1.713 58.058 56.287 0.097 0.000 0.931 25 K CB -0.830 31.713 32.500 0.072 0.000 0.714 25 K HN 0.129 nan 8.250 nan 0.000 0.440 26 I N -0.720 119.934 120.570 0.140 0.000 2.113 26 I HA -0.245 3.951 4.170 0.044 0.000 0.238 26 I C 2.600 178.801 176.117 0.140 0.000 1.070 26 I CA 1.730 63.103 61.300 0.122 0.000 1.332 26 I CB -0.929 37.140 38.000 0.116 0.000 1.044 26 I HN 0.362 nan 8.210 nan 0.000 0.402 27 Y N 1.393 121.747 120.300 0.090 0.000 2.102 27 Y HA -0.289 4.287 4.550 0.045 0.000 0.280 27 Y C 2.792 178.702 175.900 0.017 0.000 1.178 27 Y CA 2.039 60.153 58.100 0.023 0.000 1.146 27 Y CB -0.612 37.810 38.460 -0.064 0.000 0.968 27 Y HN 0.186 nan 8.280 nan 0.000 0.504 28 A N -0.697 122.238 122.820 0.191 0.000 2.015 28 A HA -0.177 4.170 4.320 0.044 0.000 0.219 28 A C 2.017 179.653 177.584 0.086 0.000 1.163 28 A CA 1.768 53.874 52.037 0.115 0.000 0.646 28 A CB -0.457 18.597 19.000 0.090 0.000 0.806 28 A HN 0.426 nan 8.150 nan 0.000 0.448 29 E N -0.031 120.220 120.200 0.084 0.000 2.086 29 E HA -0.091 4.286 4.350 0.044 0.000 0.190 29 E C 1.848 178.482 176.600 0.057 0.000 0.975 29 E CA 1.649 58.086 56.400 0.061 0.000 0.813 29 E CB -0.216 29.516 29.700 0.053 0.000 0.768 29 E HN 0.494 nan 8.360 nan 0.000 0.457 30 V N -1.142 118.813 119.914 0.068 0.000 3.235 30 V HA 0.285 4.431 4.120 0.044 0.000 0.259 30 V C 0.756 176.897 176.094 0.077 0.000 1.133 30 V CA 0.147 62.486 62.300 0.066 0.000 1.128 30 V CB -0.360 31.506 31.823 0.072 0.000 0.757 30 V HN 0.016 nan 8.190 nan 0.000 0.469 31 L N 2.580 123.849 121.223 0.076 0.000 2.325 31 L HA 0.569 4.935 4.340 0.044 0.000 0.278 31 L C -0.415 176.478 176.870 0.040 0.000 1.023 31 L CA -0.854 54.023 54.840 0.061 0.000 0.811 31 L CB 1.572 43.659 42.059 0.047 0.000 1.249 31 L HN 0.308 nan 8.230 nan 0.000 0.431 32 D N 1.518 121.935 120.400 0.029 0.000 2.387 32 D HA 0.145 4.811 4.640 0.044 0.000 0.251 32 D C 1.103 177.385 176.300 -0.030 0.000 1.141 32 D CA -0.451 53.558 54.000 0.015 0.000 0.987 32 D CB 1.222 42.038 40.800 0.028 0.000 1.116 32 D HN 0.541 nan 8.370 nan 0.000 0.491 33 G N -0.181 108.601 108.800 -0.029 0.000 2.422 33 G HA2 -0.264 3.723 3.960 0.044 0.000 0.218 33 G HA3 -0.264 3.723 3.960 0.044 0.000 0.218 33 G C 1.417 176.210 174.900 -0.178 0.000 1.146 33 G CA 0.300 45.339 45.100 -0.100 0.000 0.769 33 G HN 0.292 nan 8.290 nan 0.000 0.547 34 R N 0.298 120.761 120.500 -0.063 0.000 2.115 34 R HA -0.008 4.358 4.340 0.044 0.000 0.230 34 R C 2.606 178.871 176.300 -0.058 0.000 1.111 34 R CA 1.348 57.424 56.100 -0.039 0.000 0.976 34 R CB -1.489 28.834 30.300 0.038 0.000 0.870 34 R HN 0.306 nan 8.270 nan 0.000 0.445 35 T N 2.115 116.646 114.554 -0.039 0.000 2.812 35 T HA 0.024 4.401 4.350 0.044 0.000 0.264 35 T C 2.073 176.715 174.700 -0.096 0.000 1.042 35 T CA 0.827 62.916 62.100 -0.018 0.000 1.140 35 T CB -0.145 68.742 68.868 0.032 0.000 0.870 35 T HN 0.097 nan 8.240 nan 0.000 0.445 36 L N 0.754 121.852 121.223 -0.209 0.000 2.042 36 L HA -0.112 4.255 4.340 0.044 0.000 0.210 36 L C 2.681 179.290 176.870 -0.435 0.000 1.076 36 L CA 1.384 56.022 54.840 -0.336 0.000 0.749 36 L CB -0.519 41.233 42.059 -0.512 0.000 0.893 36 L HN 0.192 nan 8.230 nan 0.000 0.432 37 K N -0.327 119.725 120.400 -0.580 0.000 2.103 37 K HA -0.183 4.164 4.320 0.044 0.000 0.207 37 K C 2.056 178.653 176.600 -0.004 0.000 1.048 37 K CA 1.847 58.024 56.287 -0.183 0.000 0.930 37 K CB -0.044 32.409 32.500 -0.078 0.000 0.716 37 K HN 0.239 nan 8.250 nan 0.000 0.444 38 T N 1.463 115.989 114.554 -0.048 0.000 2.746 38 T HA -0.098 4.279 4.350 0.044 0.000 0.267 38 T C 1.719 176.426 174.700 0.010 0.000 1.039 38 T CA 1.209 63.294 62.100 -0.025 0.000 1.142 38 T CB -0.081 68.769 68.868 -0.030 0.000 0.866 38 T HN 0.153 nan 8.240 nan 0.000 0.444 39 L N -0.236 121.003 121.223 0.025 0.000 2.093 39 L HA -0.064 4.302 4.340 0.044 0.000 0.208 39 L C 2.392 179.349 176.870 0.145 0.000 1.085 39 L CA 1.178 56.056 54.840 0.063 0.000 0.755 39 L CB -0.561 41.521 42.059 0.039 0.000 0.904 39 L HN 0.252 nan 8.230 nan 0.000 0.435 40 Y N 1.312 121.633 120.300 0.036 0.000 2.163 40 Y HA -0.278 4.299 4.550 0.044 0.000 0.288 40 Y C 2.609 178.549 175.900 0.067 0.000 1.136 40 Y CA 1.580 59.736 58.100 0.092 0.000 1.147 40 Y CB -0.384 38.213 38.460 0.228 0.000 0.987 40 Y HN 0.049 nan 8.280 nan 0.000 0.509 41 K N 0.147 120.510 120.400 -0.062 0.000 2.044 41 K HA -0.205 4.141 4.320 0.044 0.000 0.210 41 K C 2.126 178.699 176.600 -0.044 0.000 1.049 41 K CA 2.125 58.327 56.287 -0.142 0.000 0.927 41 K CB -0.468 31.977 32.500 -0.091 0.000 0.713 41 K HN 0.445 nan 8.250 nan 0.000 0.443 42 L N 0.469 121.710 121.223 0.029 0.000 2.083 42 L HA -0.173 4.194 4.340 0.044 0.000 0.209 42 L C 2.710 179.662 176.870 0.137 0.000 1.083 42 L CA 1.235 56.143 54.840 0.113 0.000 0.752 42 L CB -0.495 41.616 42.059 0.085 0.000 0.899 42 L HN 0.309 nan 8.230 nan 0.000 0.433 43 S N -0.143 115.626 115.700 0.114 0.000 2.348 43 S HA -0.200 4.296 4.470 0.044 0.000 0.221 43 S C 2.158 176.793 174.600 0.060 0.000 1.033 43 S CA 1.363 59.634 58.200 0.119 0.000 1.010 43 S CB -0.124 63.197 63.200 0.203 0.000 0.891 43 S HN 0.437 nan 8.310 nan 0.000 0.442 44 A N 1.026 123.839 122.820 -0.013 0.000 1.933 44 A HA -0.040 4.307 4.320 0.044 0.000 0.218 44 A C 2.081 179.625 177.584 -0.067 0.000 1.175 44 A CA 1.558 53.552 52.037 -0.072 0.000 0.628 44 A CB -0.527 18.326 19.000 -0.246 0.000 0.814 44 A HN 0.634 nan 8.150 nan 0.000 0.444 45 K N -1.779 118.588 120.400 -0.055 0.000 2.283 45 K HA 0.064 4.411 4.320 0.044 0.000 0.202 45 K C 1.240 177.741 176.600 -0.165 0.000 1.048 45 K CA 0.695 56.937 56.287 -0.077 0.000 0.948 45 K CB -0.138 32.364 32.500 0.004 0.000 0.742 45 K HN 0.704 nan 8.250 nan 0.000 0.458 46 G N -0.551 108.180 108.800 -0.115 0.000 2.211 46 G HA2 -0.251 3.736 3.960 0.044 0.000 0.201 46 G HA3 -0.251 3.736 3.960 0.044 0.000 0.201 46 G C 0.590 175.398 174.900 -0.154 0.000 0.997 46 G CA -0.117 44.887 45.100 -0.161 0.000 0.652 46 G HN 0.181 nan 8.290 nan 0.000 0.500 47 Y N 0.473 120.775 120.300 0.003 0.000 2.220 47 Y HA 0.387 4.964 4.550 0.046 0.000 0.291 47 Y C 1.866 177.778 175.900 0.020 0.000 1.129 47 Y CA 1.096 59.209 58.100 0.022 0.000 1.161 47 Y CB 0.176 38.658 38.460 0.036 0.000 0.997 47 Y HN 0.271 nan 8.280 nan 0.000 0.522 48 I N 0.193 120.872 120.570 0.182 0.000 2.339 48 I HA 0.103 4.300 4.170 0.044 0.000 0.290 48 I C 0.642 176.800 176.117 0.068 0.000 0.994 48 I CA -0.101 61.264 61.300 0.107 0.000 1.191 48 I CB 1.823 39.884 38.000 0.102 0.000 1.343 48 I HN 0.066 nan 8.210 nan 0.000 0.458 49 T N 4.546 119.125 114.554 0.042 0.000 2.837 49 T HA 0.264 4.641 4.350 0.044 0.000 0.248 49 T C 0.581 175.297 174.700 0.027 0.000 1.033 49 T CA 0.489 62.608 62.100 0.030 0.000 1.150 49 T CB 0.320 69.201 68.868 0.021 0.000 0.865 49 T HN 0.693 nan 8.240 nan 0.000 0.425 53 G N -0.778 108.184 108.800 0.271 0.000 2.554 53 G HA2 0.482 4.468 3.960 0.044 0.000 0.238 53 G HA3 0.482 4.468 3.960 0.044 0.000 0.238 53 G C 0.138 175.235 174.900 0.327 0.000 1.259 53 G CA 0.161 45.410 45.100 0.248 0.000 0.843 53 G HN 1.029 nan 8.290 nan 0.000 0.582 54 V N 3.102 123.172 119.914 0.261 0.000 2.508 54 V HA 0.034 4.181 4.120 0.044 0.000 0.281 54 V C 1.006 177.106 176.094 0.010 0.000 1.041 54 V CA -0.325 62.047 62.300 0.121 0.000 1.016 54 V CB 1.062 32.921 31.823 0.059 0.000 0.984 54 V HN 0.567 nan 8.190 nan 0.000 0.478 55 I N 2.737 123.252 120.570 -0.091 0.000 2.810 55 I HA 0.151 4.348 4.170 0.044 0.000 0.262 55 I C 0.978 177.035 176.117 -0.100 0.000 1.131 55 I CA 1.052 62.337 61.300 -0.024 0.000 1.453 55 I CB 0.355 38.403 38.000 0.080 0.000 1.161 55 I HN 0.669 nan 8.210 nan 0.000 0.444 56 S N 0.500 116.066 115.700 -0.223 0.000 2.543 56 S HA 0.533 5.030 4.470 0.044 0.000 0.271 56 S C -0.618 173.820 174.600 -0.269 0.000 1.148 56 S CA -0.423 57.662 58.200 -0.191 0.000 0.914 56 S CB 1.549 64.658 63.200 -0.152 0.000 1.096 56 S HN 0.286 nan 8.310 nan 0.000 0.471 57 T N 1.527 115.975 114.554 -0.177 0.000 2.840 57 T HA 0.818 5.195 4.350 0.044 0.000 0.287 57 T C 0.239 174.876 174.700 -0.106 0.000 0.991 57 T CA -0.484 61.518 62.100 -0.164 0.000 0.964 57 T CB 1.138 69.936 68.868 -0.116 0.000 0.954 57 T HN 0.864 nan 8.240 nan 0.000 0.438 58 G N 1.344 110.082 108.800 -0.102 0.000 3.105 58 G HA2 0.480 4.467 3.960 0.044 0.000 0.277 58 G HA3 0.480 4.467 3.960 0.044 0.000 0.277 58 G C 0.303 175.170 174.900 -0.054 0.000 1.375 58 G CA -1.029 44.028 45.100 -0.072 0.000 0.962 58 G HN 0.582 nan 8.290 nan 0.000 0.541 59 K N -0.358 120.015 120.400 -0.044 0.000 2.155 59 K HA -0.035 4.312 4.320 0.044 0.000 0.203 59 K C 1.889 178.473 176.600 -0.027 0.000 1.052 59 K CA 1.567 57.833 56.287 -0.035 0.000 0.948 59 K CB 0.177 32.654 32.500 -0.039 0.000 0.728 59 K HN 0.661 nan 8.250 nan 0.000 0.448 60 E N -0.582 119.607 120.200 -0.018 0.000 2.364 60 E HA 0.172 4.549 4.350 0.044 0.000 0.203 60 E C 0.310 176.933 176.600 0.038 0.000 0.888 60 E CA 0.017 56.434 56.400 0.029 0.000 0.989 60 E CB 0.672 30.406 29.700 0.057 0.000 0.985 60 E HN 0.057 nan 8.360 nan 0.000 0.499 61 A N 0.982 123.757 122.820 -0.075 0.000 2.515 61 A HA 0.609 4.955 4.320 0.044 0.000 0.296 61 A C -1.201 176.258 177.584 -0.208 0.000 1.094 61 A CA -0.817 51.079 52.037 -0.236 0.000 0.718 61 A CB 1.403 20.103 19.000 -0.500 0.000 1.307 61 A HN 0.034 nan 8.150 nan 0.000 0.408 62 N N -0.158 118.397 118.700 -0.242 0.000 2.238 62 N HA 0.611 5.377 4.740 0.044 0.000 0.302 62 N C -1.540 173.656 175.510 -0.524 0.000 1.072 62 N CA -0.273 52.551 53.050 -0.376 0.000 0.792 62 N CB 2.268 40.581 38.487 -0.289 0.000 1.425 62 N HN 0.359 nan 8.380 nan 0.000 0.478 63 V N 2.197 121.668 119.914 -0.738 0.000 2.656 63 V HA 0.617 4.763 4.120 0.044 0.000 0.307 63 V C -1.012 174.617 176.094 -0.774 0.000 1.051 63 V CA -0.617 61.358 62.300 -0.541 0.000 0.893 63 V CB 1.117 32.798 31.823 -0.237 0.000 0.999 63 V HN 0.487 nan 8.190 nan 0.000 0.426 64 F N 2.238 122.216 119.950 0.047 0.000 2.588 64 F HA 0.548 5.102 4.527 0.044 0.000 0.314 64 F C -0.480 175.425 175.800 0.176 0.000 1.069 64 F CA -0.953 57.105 58.000 0.097 0.000 0.931 64 F CB 1.554 40.605 39.000 0.084 0.000 1.260 64 F HN 0.484 nan 8.300 nan 0.000 0.465 65 Y N 1.750 122.193 120.300 0.239 0.000 2.309 65 Y HA 0.663 5.239 4.550 0.044 0.000 0.327 65 Y C -0.439 175.517 175.900 0.094 0.000 1.172 65 Y CA -0.562 57.560 58.100 0.037 0.000 1.280 65 Y CB 0.688 39.036 38.460 -0.186 0.000 1.234 65 Y HN 0.737 nan 8.280 nan 0.000 0.512 66 A N 4.876 127.251 122.820 -0.742 0.000 2.572 66 A HA 0.432 4.778 4.320 0.044 0.000 0.295 66 A C -1.689 175.477 177.584 -0.696 0.000 1.072 66 A CA -0.994 50.782 52.037 -0.434 0.000 0.691 66 A CB 1.153 20.085 19.000 -0.114 0.000 1.291 66 A HN 0.718 nan 8.150 nan 0.000 0.404 67 D N 0.640 120.896 120.400 -0.239 0.000 2.210 67 D HA 0.552 5.218 4.640 0.044 0.000 0.249 67 D C 0.331 176.606 176.300 -0.040 0.000 1.078 67 D CA 0.574 54.514 54.000 -0.101 0.000 0.875 67 D CB 1.983 42.808 40.800 0.042 0.000 1.175 67 D HN 0.818 nan 8.370 nan 0.000 0.440 68 G N -0.090 108.700 108.800 -0.016 0.000 2.870 68 G HA2 0.577 4.563 3.960 0.044 0.000 0.299 68 G HA3 0.577 4.563 3.960 0.044 0.000 0.299 68 G C -1.476 173.434 174.900 0.017 0.000 1.324 68 G CA -0.426 44.689 45.100 0.025 0.000 0.808 68 G HN 0.331 nan 8.290 nan 0.000 0.535 69 V N 0.215 120.149 119.914 0.034 0.000 2.623 69 V HA 0.659 4.806 4.120 0.044 0.000 0.304 69 V C -1.610 174.518 176.094 0.056 0.000 1.054 69 V CA -0.520 61.782 62.300 0.003 0.000 0.882 69 V CB 1.539 33.337 31.823 -0.042 0.000 1.002 69 V HN 0.749 nan 8.190 nan 0.000 0.424 70 F N 3.392 123.229 119.950 -0.187 0.000 2.569 70 F HA 0.632 5.187 4.527 0.046 0.000 0.312 70 F C 0.311 176.042 175.800 -0.115 0.000 1.109 70 F CA -0.460 57.421 58.000 -0.198 0.000 0.919 70 F CB 1.898 40.541 39.000 -0.596 0.000 1.211 70 F HN 0.627 nan 8.300 nan 0.000 0.446 71 D N 4.234 124.058 120.400 -0.959 0.000 2.837 71 D HA -0.162 4.505 4.640 0.044 0.000 0.230 71 D C 1.193 177.306 176.300 -0.312 0.000 1.152 71 D CA 2.011 55.599 54.000 -0.686 0.000 0.736 71 D CB -1.141 39.243 40.800 -0.693 0.000 1.084 71 D HN 1.380 nan 8.370 nan 0.000 0.429 72 G N -0.726 107.928 108.800 -0.244 0.000 2.205 72 G HA2 -0.362 3.624 3.960 0.044 0.000 0.261 72 G HA3 -0.362 3.624 3.960 0.044 0.000 0.261 72 G C 0.262 175.102 174.900 -0.100 0.000 0.980 72 G CA 0.982 45.990 45.100 -0.152 0.000 0.632 72 G HN 0.721 nan 8.290 nan 0.000 0.533 73 K N 0.323 120.673 120.400 -0.085 0.000 2.267 73 K HA 0.703 5.050 4.320 0.044 0.000 0.246 73 K C -3.273 173.317 176.600 -0.016 0.000 0.954 73 K CA -2.265 53.999 56.287 -0.038 0.000 0.824 73 K CB 2.619 35.107 32.500 -0.020 0.000 1.167 73 K HN -0.012 nan 8.250 nan 0.000 0.431 74 P HA 0.060 nan 4.420 nan 0.000 0.271 74 P C -0.782 176.535 177.300 0.028 0.000 1.216 74 P CA -0.408 62.699 63.100 0.011 0.000 0.776 74 P CB 0.886 32.598 31.700 0.019 0.000 0.881 75 V N -0.738 119.190 119.914 0.022 0.000 3.049 75 V HA 0.906 5.053 4.120 0.044 0.000 0.309 75 V C -0.385 175.748 176.094 0.064 0.000 1.148 75 V CA -1.361 60.971 62.300 0.053 0.000 0.990 75 V CB 1.549 33.357 31.823 -0.025 0.000 1.039 75 V HN 0.602 nan 8.190 nan 0.000 0.430 79 V N 3.027 123.044 119.914 0.172 0.000 2.334 79 V HA 0.461 4.608 4.120 0.044 0.000 0.281 79 V C 0.230 176.430 176.094 0.176 0.000 1.016 79 V CA -0.388 62.019 62.300 0.178 0.000 0.832 79 V CB 1.381 33.345 31.823 0.236 0.000 0.999 79 V HN 0.825 nan 8.190 nan 0.000 0.439 80 K N 5.783 126.236 120.400 0.088 0.000 2.213 80 K HA 0.685 5.031 4.320 0.044 0.000 0.270 80 K C -1.133 175.466 176.600 -0.002 0.000 1.002 80 K CA -0.511 55.766 56.287 -0.017 0.000 0.868 80 K CB 1.062 33.507 32.500 -0.092 0.000 1.093 80 K HN 0.631 nan 8.250 nan 0.000 0.454 81 I N 4.974 125.525 120.570 -0.033 0.000 2.418 81 I HA 0.206 4.402 4.170 0.044 0.000 0.287 81 I C -0.965 175.104 176.117 -0.080 0.000 1.008 81 I CA -1.075 60.255 61.300 0.051 0.000 1.104 81 I CB 1.167 39.286 38.000 0.199 0.000 1.264 81 I HN 0.564 nan 8.210 nan 0.000 0.438 82 Y N 5.306 125.692 120.300 0.143 0.000 2.359 82 Y HA 0.277 4.851 4.550 0.041 0.000 0.334 82 Y C 0.839 176.786 175.900 0.078 0.000 1.058 82 Y CA -0.329 57.835 58.100 0.106 0.000 1.244 82 Y CB 0.582 39.126 38.460 0.141 0.000 1.187 82 Y HN 0.351 nan 8.280 nan 0.000 0.510 83 R N 4.646 125.243 120.500 0.161 0.000 2.484 83 R HA 0.155 4.522 4.340 0.044 0.000 0.293 83 R C 0.003 176.347 176.300 0.073 0.000 1.023 83 R CA -0.094 56.063 56.100 0.094 0.000 1.037 83 R CB 0.008 30.334 30.300 0.045 0.000 0.951 83 R HN 0.696 nan 8.270 nan 0.000 0.418 94 E N -0.422 119.776 120.200 -0.005 0.000 2.265 94 E HA -0.097 4.280 4.350 0.044 0.000 0.196 94 E C 1.355 177.915 176.600 -0.066 0.000 0.996 94 E CA 1.497 57.843 56.400 -0.091 0.000 0.832 94 E CB -0.409 29.143 29.700 -0.247 0.000 0.756 94 E HN 0.738 nan 8.360 nan 0.000 0.491 95 Y N 0.177 120.623 120.300 0.243 0.000 2.478 95 Y HA 0.244 4.818 4.550 0.041 0.000 0.261 95 Y C 1.666 177.684 175.900 0.197 0.000 1.127 95 Y CA 0.059 58.265 58.100 0.177 0.000 1.288 95 Y CB 0.322 38.888 38.460 0.175 0.000 1.084 95 Y HN -0.020 nan 8.280 nan 0.000 0.530 96 L N -1.865 119.571 121.223 0.355 0.000 2.327 96 L HA 0.092 4.459 4.340 0.044 0.000 0.192 96 L C 1.641 178.635 176.870 0.207 0.000 1.158 96 L CA 0.390 55.382 54.840 0.254 0.000 0.813 96 L CB -1.194 41.004 42.059 0.232 0.000 1.021 96 L HN 0.150 nan 8.230 nan 0.000 0.481 97 Y N 1.215 121.609 120.300 0.158 0.000 2.857 97 Y HA 0.320 4.897 4.550 0.044 0.000 0.381 97 Y C 1.197 177.144 175.900 0.079 0.000 1.369 97 Y CA 0.314 58.469 58.100 0.092 0.000 1.801 97 Y CB -1.197 37.294 38.460 0.052 0.000 1.271 97 Y HN 0.414 nan 8.280 nan 0.000 0.493 98 G N 1.488 110.306 108.800 0.031 0.000 3.259 98 G HA2 -0.050 3.936 3.960 0.044 0.000 0.217 98 G HA3 -0.050 3.936 3.960 0.044 0.000 0.217 98 G C -0.114 174.808 174.900 0.036 0.000 0.993 98 G CA 0.117 45.119 45.100 -0.163 0.000 0.836 98 G HN 0.678 nan 8.290 nan 0.000 0.514 111 E N 1.013 121.088 120.200 -0.209 0.000 2.562 111 E HA 0.179 4.555 4.350 0.044 0.000 0.214 111 E C 0.885 177.373 176.600 -0.186 0.000 0.979 111 E CA -0.140 56.094 56.400 -0.276 0.000 1.002 111 E CB 0.695 30.410 29.700 0.025 0.000 1.048 111 E HN 0.249 nan 8.360 nan 0.000 0.488 112 K N 0.724 121.037 120.400 -0.146 0.000 2.097 112 K HA -0.109 4.237 4.320 0.044 0.000 0.206 112 K C 2.042 178.611 176.600 -0.052 0.000 1.049 112 K CA 0.876 57.128 56.287 -0.059 0.000 0.933 112 K CB 0.030 32.491 32.500 -0.066 0.000 0.717 112 K HN 0.007 nan 8.250 nan 0.000 0.442 113 V N 0.690 120.489 119.914 -0.192 0.000 2.392 113 V HA -0.231 3.915 4.120 0.044 0.000 0.249 113 V C 1.672 177.806 176.094 0.067 0.000 1.059 113 V CA 1.728 63.945 62.300 -0.139 0.000 1.051 113 V CB -0.457 31.234 31.823 -0.221 0.000 0.658 113 V HN 0.239 nan 8.190 nan 0.000 0.455 114 F N 0.049 120.053 119.950 0.091 0.000 2.186 114 F HA 0.007 4.559 4.527 0.042 0.000 0.299 114 F C 2.278 178.136 175.800 0.097 0.000 1.090 114 F CA 0.854 58.920 58.000 0.110 0.000 1.307 114 F CB -0.904 38.156 39.000 0.100 0.000 1.019 114 F HN 0.146 nan 8.300 nan 0.000 0.489 115 I N -1.151 119.567 120.570 0.247 0.000 2.252 115 I HA -0.315 3.882 4.170 0.044 0.000 0.245 115 I C 2.455 178.632 176.117 0.101 0.000 1.102 115 I CA 1.052 62.443 61.300 0.152 0.000 1.385 115 I CB -1.166 36.911 38.000 0.130 0.000 1.064 115 I HN 0.398 nan 8.210 nan 0.000 0.414 116 W N 2.589 123.829 121.300 -0.100 0.000 2.335 116 W HA -0.250 4.449 4.660 0.064 0.000 0.311 116 W C 2.386 178.753 176.519 -0.254 0.000 1.213 116 W CA 2.168 59.380 57.345 -0.221 0.000 1.274 116 W CB -0.245 28.990 29.460 -0.376 0.000 1.148 116 W HN 0.137 nan 8.180 nan 0.000 0.498 117 T N 0.249 114.802 114.554 -0.001 0.000 2.708 117 T HA -0.272 4.104 4.350 0.044 0.000 0.266 117 T C 1.586 176.214 174.700 -0.119 0.000 1.037 117 T CA 1.831 63.958 62.100 0.045 0.000 1.146 117 T CB -0.536 68.510 68.868 0.297 0.000 0.865 117 T HN 0.299 nan 8.240 nan 0.000 0.435 118 E N 1.043 121.135 120.200 -0.180 0.000 2.085 118 E HA -0.225 4.152 4.350 0.044 0.000 0.194 118 E C 2.249 178.648 176.600 -0.336 0.000 0.994 118 E CA 1.256 57.360 56.400 -0.493 0.000 0.801 118 E CB -0.072 29.484 29.700 -0.241 0.000 0.743 118 E HN 0.415 nan 8.360 nan 0.000 0.453 119 K N 0.646 120.883 120.400 -0.272 0.000 2.097 119 K HA -0.224 4.123 4.320 0.044 0.000 0.206 119 K C 2.139 178.530 176.600 -0.348 0.000 1.049 119 K CA 1.697 57.802 56.287 -0.302 0.000 0.933 119 K CB -0.066 32.205 32.500 -0.382 0.000 0.717 119 K HN 0.109 nan 8.250 nan 0.000 0.442 120 E N -0.344 119.621 120.200 -0.392 0.000 2.072 120 E HA -0.205 4.171 4.350 0.044 0.000 0.191 120 E C 1.839 178.330 176.600 -0.182 0.000 0.985 120 E CA 0.999 57.213 56.400 -0.309 0.000 0.801 120 E CB -0.234 29.342 29.700 -0.207 0.000 0.750 120 E HN 0.349 nan 8.360 nan 0.000 0.452 121 F N 1.851 121.632 119.950 -0.282 0.000 2.065 121 F HA -0.191 4.372 4.527 0.060 0.000 0.298 121 F C 2.243 177.916 175.800 -0.211 0.000 1.112 121 F CA 1.926 59.776 58.000 -0.250 0.000 1.212 121 F CB -0.084 38.673 39.000 -0.406 0.000 0.975 121 F HN -0.076 nan 8.300 nan 0.000 0.476 122 R N -0.047 120.331 120.500 -0.204 0.000 2.115 122 R HA -0.144 4.223 4.340 0.044 0.000 0.230 122 R C 1.881 178.036 176.300 -0.243 0.000 1.111 122 R CA 1.270 57.243 56.100 -0.212 0.000 0.976 122 R CB -0.686 29.554 30.300 -0.100 0.000 0.870 122 R HN 0.336 nan 8.270 nan 0.000 0.445 123 N N 1.125 119.681 118.700 -0.241 0.000 2.084 123 N HA -0.109 4.657 4.740 0.044 0.000 0.190 123 N C 1.922 177.304 175.510 -0.214 0.000 1.030 123 N CA 1.117 54.037 53.050 -0.217 0.000 0.849 123 N CB -0.254 38.083 38.487 -0.250 0.000 1.012 123 N HN 0.159 nan 8.380 nan 0.000 0.423 124 L N 1.278 122.345 121.223 -0.260 0.000 2.046 124 L HA -0.124 4.242 4.340 0.044 0.000 0.208 124 L C 2.289 179.001 176.870 -0.264 0.000 1.077 124 L CA 1.083 55.780 54.840 -0.238 0.000 0.747 124 L CB -0.287 41.618 42.059 -0.257 0.000 0.896 124 L HN 0.120 nan 8.230 nan 0.000 0.432 125 E N -0.059 119.908 120.200 -0.388 0.000 2.077 125 E HA -0.249 4.127 4.350 0.044 0.000 0.193 125 E C 2.271 178.763 176.600 -0.180 0.000 0.989 125 E CA 1.162 57.368 56.400 -0.323 0.000 0.800 125 E CB -0.123 29.328 29.700 -0.415 0.000 0.746 125 E HN 0.372 nan 8.360 nan 0.000 0.452 126 R N 0.376 120.776 120.500 -0.166 0.000 2.066 126 R HA -0.078 4.289 4.340 0.044 0.000 0.232 126 R C 2.291 178.539 176.300 -0.087 0.000 1.131 126 R CA 1.336 57.373 56.100 -0.106 0.000 0.955 126 R CB -0.183 30.056 30.300 -0.102 0.000 0.851 126 R HN 0.126 nan 8.270 nan 0.000 0.432 127 A N 0.909 123.674 122.820 -0.092 0.000 1.877 127 A HA -0.218 4.128 4.320 0.044 0.000 0.216 127 A C 2.038 179.578 177.584 -0.073 0.000 1.186 127 A CA 1.821 53.819 52.037 -0.065 0.000 0.620 127 A CB -0.454 18.521 19.000 -0.041 0.000 0.822 127 A HN 0.230 nan 8.150 nan 0.000 0.443 128 K N -0.052 120.294 120.400 -0.089 0.000 2.057 128 K HA -0.131 4.216 4.320 0.044 0.000 0.207 128 K C 1.848 178.413 176.600 -0.058 0.000 1.049 128 K CA 1.711 57.951 56.287 -0.078 0.000 0.931 128 K CB -0.153 32.293 32.500 -0.089 0.000 0.714 128 K HN 0.422 nan 8.250 nan 0.000 0.440 129 E N -0.279 119.887 120.200 -0.057 0.000 2.204 129 E HA -0.077 4.300 4.350 0.044 0.000 0.194 129 E C 1.688 178.267 176.600 -0.036 0.000 0.989 129 E CA 1.097 57.475 56.400 -0.037 0.000 0.824 129 E CB -0.166 29.513 29.700 -0.035 0.000 0.756 129 E HN 0.401 nan 8.360 nan 0.000 0.477 130 A N 0.061 122.854 122.820 -0.045 0.000 2.206 130 A HA 0.216 4.563 4.320 0.044 0.000 0.211 130 A C 1.687 179.242 177.584 -0.048 0.000 1.158 130 A CA 1.115 53.127 52.037 -0.041 0.000 0.761 130 A CB -0.279 18.697 19.000 -0.040 0.000 0.801 130 A HN 0.276 nan 8.150 nan 0.000 0.473 131 G N -1.510 107.257 108.800 -0.057 0.000 2.143 131 G HA2 -0.194 3.793 3.960 0.044 0.000 0.249 131 G HA3 -0.194 3.793 3.960 0.044 0.000 0.249 131 G C 0.157 174.993 174.900 -0.106 0.000 0.981 131 G CA 0.109 45.166 45.100 -0.071 0.000 0.665 131 G HN 0.791 nan 8.290 nan 0.000 0.528 132 V N 0.700 120.546 119.914 -0.113 0.000 2.686 132 V HA 0.537 4.683 4.120 0.044 0.000 0.295 132 V C 1.311 177.281 176.094 -0.207 0.000 1.055 132 V CA 0.545 62.742 62.300 -0.173 0.000 1.050 132 V CB 1.759 33.502 31.823 -0.133 0.000 0.984 132 V HN 0.492 nan 8.190 nan 0.000 0.482 133 S N 4.038 119.541 115.700 -0.328 0.000 2.701 133 S HA 0.414 4.911 4.470 0.044 0.000 0.317 133 S C -0.404 174.061 174.600 -0.224 0.000 1.149 133 S CA -0.530 57.460 58.200 -0.351 0.000 1.052 133 S CB -0.618 62.243 63.200 -0.564 0.000 1.257 133 S HN 0.794 nan 8.310 nan 0.000 0.532 134 V N 2.996 122.877 119.914 -0.056 0.000 3.141 134 V HA 0.805 4.951 4.120 0.044 0.000 0.312 134 V C -2.931 173.220 176.094 0.095 0.000 1.157 134 V CA -2.940 59.398 62.300 0.064 0.000 1.041 134 V CB 1.124 32.955 31.823 0.014 0.000 1.071 134 V HN 0.437 nan 8.190 nan 0.000 0.441 135 P HA 0.279 nan 4.420 nan 0.000 0.271 135 P C -0.942 176.263 177.300 -0.159 0.000 1.216 135 P CA 0.000 63.061 63.100 -0.066 0.000 0.776 135 P CB 0.375 31.983 31.700 -0.153 0.000 0.881 136 Q N 5.333 125.012 119.800 -0.202 0.000 2.271 136 Q HA 0.136 4.503 4.340 0.044 0.000 0.273 136 Q C -2.185 173.509 176.000 -0.509 0.000 1.051 136 Q CA -1.575 54.078 55.803 -0.251 0.000 0.901 136 Q CB -0.308 28.354 28.738 -0.126 0.000 1.174 136 Q HN 0.292 nan 8.270 nan 0.000 0.385 137 P HA -0.008 nan 4.420 nan 0.000 0.275 137 P C -0.826 176.354 177.300 -0.201 0.000 1.227 137 P CA 0.108 63.021 63.100 -0.312 0.000 0.781 137 P CB 0.660 32.118 31.700 -0.403 0.000 0.906 138 Y N 0.416 120.674 120.300 -0.070 0.000 2.439 138 Y HA 0.269 4.848 4.550 0.049 0.000 0.281 138 Y C 1.662 177.622 175.900 0.099 0.000 1.145 138 Y CA 0.527 58.395 58.100 -0.387 0.000 1.252 138 Y CB -0.273 37.918 38.460 -0.448 0.000 1.271 138 Y HN 0.312 nan 8.280 nan 0.000 0.516 139 T N -1.372 113.288 114.554 0.176 0.000 2.731 139 T HA 0.535 4.912 4.350 0.044 0.000 0.300 139 T C -1.983 172.559 174.700 -0.264 0.000 1.283 139 T CA -0.464 61.508 62.100 -0.213 0.000 1.005 139 T CB 0.990 69.539 68.868 -0.531 0.000 1.420 139 T HN 0.140 nan 8.240 nan 0.000 0.503 143 N N 1.367 120.254 118.700 0.311 0.000 2.313 143 N HA 0.100 4.866 4.740 0.044 0.000 0.207 143 N C -0.528 175.185 175.510 0.339 0.000 1.141 143 N CA 0.054 53.378 53.050 0.456 0.000 0.830 143 N CB 0.329 39.104 38.487 0.480 0.000 1.008 143 N HN 0.037 nan 8.380 nan 0.000 0.481 144 V N 1.536 121.587 119.914 0.228 0.000 2.417 144 V HA 0.390 4.537 4.120 0.044 0.000 0.291 144 V C -0.516 175.683 176.094 0.176 0.000 1.024 144 V CA -1.014 61.389 62.300 0.172 0.000 0.861 144 V CB 1.615 33.494 31.823 0.094 0.000 0.985 144 V HN 0.179 nan 8.190 nan 0.000 0.436 145 L N 6.673 128.004 121.223 0.180 0.000 2.322 145 L HA 0.722 5.089 4.340 0.044 0.000 0.281 145 L C -0.693 176.248 176.870 0.118 0.000 1.014 145 L CA 0.208 55.153 54.840 0.175 0.000 0.815 145 L CB 1.364 43.545 42.059 0.204 0.000 1.247 145 L HN 0.539 nan 8.230 nan 0.000 0.421 149 F N 5.602 125.536 119.950 -0.028 0.000 2.438 149 F HA 0.385 4.941 4.527 0.048 0.000 0.356 149 F C -0.333 175.433 175.800 -0.056 0.000 1.099 149 F CA -0.376 57.619 58.000 -0.007 0.000 1.185 149 F CB 0.509 39.574 39.000 0.109 0.000 1.115 149 F HN 0.302 nan 8.300 nan 0.000 0.526 150 I N 6.595 126.735 120.570 -0.716 0.000 2.328 150 I HA 0.606 4.802 4.170 0.044 0.000 0.287 150 I C 0.417 176.113 176.117 -0.702 0.000 1.012 150 I CA -0.165 60.746 61.300 -0.648 0.000 1.195 150 I CB 0.028 37.550 38.000 -0.796 0.000 1.350 150 I HN 0.771 nan 8.210 nan 0.000 0.464 151 G N 6.511 115.121 108.800 -0.317 0.000 2.344 151 G HA2 0.328 4.315 3.960 0.044 0.000 0.282 151 G HA3 0.328 4.315 3.960 0.044 0.000 0.282 151 G C -1.687 173.277 174.900 0.108 0.000 1.281 151 G CA -0.679 44.350 45.100 -0.117 0.000 0.877 151 G HN 0.600 nan 8.290 nan 0.000 0.494 152 E N -0.739 119.552 120.200 0.151 0.000 2.356 152 E HA 0.604 4.981 4.350 0.044 0.000 0.275 152 E C -1.232 175.437 176.600 0.114 0.000 0.904 152 E CA -0.687 55.798 56.400 0.142 0.000 0.757 152 E CB 2.401 32.144 29.700 0.072 0.000 1.232 152 E HN 0.326 nan 8.360 nan 0.000 0.442 153 D N 1.660 122.089 120.400 0.047 0.000 2.835 153 D HA -0.199 4.468 4.640 0.044 0.000 0.230 153 D C -0.397 175.817 176.300 -0.143 0.000 1.130 153 D CA 1.517 55.491 54.000 -0.044 0.000 0.738 153 D CB -1.363 39.427 40.800 -0.017 0.000 1.090 153 D HN 0.896 nan 8.370 nan 0.000 0.433 154 E N -3.013 117.021 120.200 -0.277 0.000 3.547 154 E HA -0.269 4.107 4.350 0.044 0.000 0.300 154 E C -0.142 176.370 176.600 -0.147 0.000 0.857 154 E CA 0.717 56.700 56.400 -0.695 0.000 1.039 154 E CB -0.657 28.427 29.700 -1.026 0.000 1.524 154 E HN 0.253 nan 8.360 nan 0.000 0.457 155 L N 0.792 122.098 121.223 0.138 0.000 2.317 155 L HA 0.442 4.808 4.340 0.044 0.000 0.281 155 L C -1.914 175.145 176.870 0.315 0.000 1.024 155 L CA -2.248 52.730 54.840 0.230 0.000 0.810 155 L CB 0.505 42.620 42.059 0.093 0.000 1.240 155 L HN -0.208 nan 8.230 nan 0.000 0.427 156 P HA 0.168 nan 4.420 nan 0.000 0.272 156 P C -0.798 176.433 177.300 -0.115 0.000 1.223 156 P CA -0.547 62.473 63.100 -0.133 0.000 0.784 156 P CB 0.607 32.231 31.700 -0.126 0.000 0.923 157 A N 3.980 126.670 122.820 -0.217 0.000 2.520 157 A HA 0.306 4.652 4.320 0.044 0.000 0.235 157 A C -1.753 175.787 177.584 -0.073 0.000 1.065 157 A CA -0.805 51.154 52.037 -0.130 0.000 0.764 157 A CB -1.448 17.437 19.000 -0.191 0.000 1.002 157 A HN 0.461 nan 8.150 nan 0.000 0.502 158 P HA 0.200 nan 4.420 nan 0.000 0.275 158 P C 0.208 177.509 177.300 0.002 0.000 1.228 158 P CA -0.010 63.089 63.100 -0.001 0.000 0.786 158 P CB 0.517 32.234 31.700 0.028 0.000 0.927 159 T N -0.617 113.916 114.554 -0.036 0.000 2.828 159 T HA 0.197 4.573 4.350 0.044 0.000 0.290 159 T C 1.719 176.357 174.700 -0.104 0.000 1.019 159 T CA -0.742 61.318 62.100 -0.067 0.000 1.031 159 T CB 0.166 68.965 68.868 -0.115 0.000 1.001 159 T HN 0.232 nan 8.240 nan 0.000 0.531 160 L N 1.047 122.168 121.223 -0.170 0.000 2.187 160 L HA -0.077 4.289 4.340 0.044 0.000 0.213 160 L C 2.799 179.539 176.870 -0.216 0.000 1.100 160 L CA 0.826 55.539 54.840 -0.212 0.000 0.765 160 L CB -0.749 41.068 42.059 -0.404 0.000 0.904 160 L HN 0.611 nan 8.230 nan 0.000 0.437 161 V N -0.096 119.600 119.914 -0.363 0.000 2.453 161 V HA -0.215 3.932 4.120 0.044 0.000 0.247 161 V C 2.281 178.292 176.094 -0.138 0.000 1.048 161 V CA 1.684 63.795 62.300 -0.316 0.000 1.049 161 V CB -0.007 31.371 31.823 -0.741 0.000 0.672 161 V HN 0.469 nan 8.190 nan 0.000 0.457 162 E N -0.178 119.948 120.200 -0.125 0.000 2.106 162 E HA -0.165 4.212 4.350 0.044 0.000 0.192 162 E C 2.216 178.803 176.600 -0.022 0.000 0.984 162 E CA 1.351 57.719 56.400 -0.054 0.000 0.806 162 E CB -0.173 29.503 29.700 -0.040 0.000 0.750 162 E HN 0.536 nan 8.360 nan 0.000 0.458 163 L N 0.382 121.589 121.223 -0.026 0.000 1.990 163 L HA -0.239 4.127 4.340 0.044 0.000 0.213 163 L C 2.015 178.875 176.870 -0.016 0.000 1.072 163 L CA 1.358 56.184 54.840 -0.023 0.000 0.755 163 L CB -1.279 40.743 42.059 -0.062 0.000 0.889 163 L HN 0.374 nan 8.230 nan 0.000 0.432 164 G N -0.323 108.481 108.800 0.006 0.000 2.692 164 G HA2 -0.506 3.480 3.960 0.044 0.000 0.339 164 G HA3 -0.506 3.480 3.960 0.044 0.000 0.339 164 G C 1.003 175.960 174.900 0.095 0.000 1.226 164 G CA 1.205 46.360 45.100 0.091 0.000 0.979 164 G HN 0.269 nan 8.290 nan 0.000 0.549 165 R N 0.982 121.538 120.500 0.093 0.000 2.127 165 R HA 0.017 4.384 4.340 0.044 0.000 0.238 165 R C 2.590 178.923 176.300 0.055 0.000 1.134 165 R CA 2.210 58.369 56.100 0.099 0.000 0.975 165 R CB -0.452 29.881 30.300 0.056 0.000 0.865 165 R HN 0.742 nan 8.270 nan 0.000 0.447 166 E N -0.119 120.087 120.200 0.009 0.000 2.409 166 E HA -0.142 4.235 4.350 0.044 0.000 0.198 166 E C 1.480 178.039 176.600 -0.067 0.000 1.024 166 E CA 0.440 56.832 56.400 -0.014 0.000 0.861 166 E CB -0.034 29.664 29.700 -0.003 0.000 0.788 166 E HN 0.357 nan 8.360 nan 0.000 0.521 167 L N 0.819 121.947 121.223 -0.158 0.000 2.187 167 L HA -0.186 4.181 4.340 0.044 0.000 0.213 167 L C 2.249 179.032 176.870 -0.146 0.000 1.100 167 L CA 1.005 55.670 54.840 -0.291 0.000 0.765 167 L CB -0.211 41.398 42.059 -0.751 0.000 0.904 167 L HN 0.038 nan 8.230 nan 0.000 0.437 168 K N -0.039 120.354 120.400 -0.013 0.000 2.515 168 K HA -0.124 4.222 4.320 0.044 0.000 0.196 168 K C 1.363 177.972 176.600 0.015 0.000 1.038 168 K CA 0.851 57.169 56.287 0.052 0.000 0.967 168 K CB 0.018 32.568 32.500 0.083 0.000 0.780 168 K HN 0.479 nan 8.250 nan 0.000 0.483 169 E N 0.045 120.241 120.200 -0.006 0.000 2.476 169 E HA 0.156 4.532 4.350 0.044 0.000 0.199 169 E C 0.174 176.772 176.600 -0.003 0.000 1.021 169 E CA -0.083 56.318 56.400 0.001 0.000 0.907 169 E CB 0.502 30.206 29.700 0.008 0.000 0.974 169 E HN 0.125 nan 8.360 nan 0.000 0.489 170 L N 0.431 121.635 121.223 -0.030 0.000 2.331 170 L HA 0.276 4.642 4.340 0.044 0.000 0.268 170 L C 0.170 177.027 176.870 -0.021 0.000 1.015 170 L CA -0.891 53.928 54.840 -0.036 0.000 0.807 170 L CB 1.029 43.014 42.059 -0.123 0.000 1.293 170 L HN -0.166 nan 8.230 nan 0.000 0.451 171 D N 0.470 120.869 120.400 -0.001 0.000 2.545 171 D HA 0.080 4.746 4.640 0.044 0.000 0.227 171 D C 0.936 177.250 176.300 0.024 0.000 1.150 171 D CA -0.053 53.957 54.000 0.018 0.000 1.046 171 D CB 0.557 41.377 40.800 0.033 0.000 1.098 171 D HN 0.236 nan 8.370 nan 0.000 0.502 172 V N 2.658 122.591 119.914 0.031 0.000 2.392 172 V HA -0.246 3.901 4.120 0.044 0.000 0.249 172 V C 2.317 178.493 176.094 0.135 0.000 1.059 172 V CA 1.870 64.229 62.300 0.098 0.000 1.051 172 V CB -0.543 31.340 31.823 0.101 0.000 0.658 172 V HN 0.525 nan 8.190 nan 0.000 0.455 173 E N 0.374 120.617 120.200 0.073 0.000 2.106 173 E HA -0.140 4.237 4.350 0.044 0.000 0.192 173 E C 2.316 178.967 176.600 0.086 0.000 0.984 173 E CA 1.219 57.653 56.400 0.056 0.000 0.806 173 E CB -0.480 29.232 29.700 0.019 0.000 0.750 173 E HN 0.579 nan 8.360 nan 0.000 0.458 174 G N 0.841 109.678 108.800 0.061 0.000 2.418 174 G HA2 -0.247 3.740 3.960 0.044 0.000 0.217 174 G HA3 -0.247 3.740 3.960 0.044 0.000 0.217 174 G C 1.548 176.477 174.900 0.049 0.000 1.158 174 G CA 0.910 46.040 45.100 0.051 0.000 0.771 174 G HN 0.236 nan 8.290 nan 0.000 0.545 175 I N -0.444 120.168 120.570 0.070 0.000 2.202 175 I HA -0.067 4.130 4.170 0.044 0.000 0.242 175 I C 2.387 178.501 176.117 -0.004 0.000 1.091 175 I CA 0.843 62.197 61.300 0.091 0.000 1.368 175 I CB -0.262 37.805 38.000 0.112 0.000 1.058 175 I HN 0.188 nan 8.210 nan 0.000 0.410 176 F N 2.134 121.858 119.950 -0.377 0.000 2.095 176 F HA -0.285 4.277 4.527 0.057 0.000 0.298 176 F C 2.147 177.739 175.800 -0.347 0.000 1.104 176 F CA 2.123 59.640 58.000 -0.806 0.000 1.232 176 F CB -0.665 37.846 39.000 -0.815 0.000 0.987 176 F HN 0.077 nan 8.300 nan 0.000 0.475 177 N N -0.340 118.305 118.700 -0.092 0.000 2.223 177 N HA -0.222 4.544 4.740 0.044 0.000 0.185 177 N C 1.425 176.827 175.510 -0.179 0.000 1.016 177 N CA 1.057 54.027 53.050 -0.133 0.000 0.863 177 N CB -0.278 38.211 38.487 0.002 0.000 0.983 177 N HN 0.340 nan 8.380 nan 0.000 0.429 178 D N 0.525 120.848 120.400 -0.127 0.000 2.123 178 D HA -0.063 4.604 4.640 0.044 0.000 0.200 178 D C 1.878 178.091 176.300 -0.145 0.000 0.976 178 D CA 0.595 54.530 54.000 -0.109 0.000 0.831 178 D CB -0.057 40.723 40.800 -0.033 0.000 0.974 178 D HN -0.057 nan 8.370 nan 0.000 0.469 179 V N 0.160 119.999 119.914 -0.125 0.000 2.343 179 V HA -0.204 3.942 4.120 0.044 0.000 0.247 179 V C 2.723 178.760 176.094 -0.096 0.000 1.051 179 V CA 1.222 63.520 62.300 -0.003 0.000 1.036 179 V CB -0.373 31.453 31.823 0.006 0.000 0.654 179 V HN 0.114 nan 8.190 nan 0.000 0.451 180 V N 0.123 119.827 119.914 -0.351 0.000 2.343 180 V HA -0.262 3.885 4.120 0.044 0.000 0.247 180 V C 2.564 178.555 176.094 -0.173 0.000 1.051 180 V CA 2.283 64.384 62.300 -0.331 0.000 1.036 180 V CB -0.578 30.932 31.823 -0.522 0.000 0.654 180 V HN 0.648 nan 8.190 nan 0.000 0.451 181 E N 0.780 120.881 120.200 -0.165 0.000 2.110 181 E HA -0.196 4.180 4.350 0.044 0.000 0.193 181 E C 2.011 178.542 176.600 -0.116 0.000 0.988 181 E CA 1.594 57.920 56.400 -0.123 0.000 0.804 181 E CB -0.364 29.263 29.700 -0.122 0.000 0.745 181 E HN 0.571 nan 8.360 nan 0.000 0.458 182 N N -0.275 118.323 118.700 -0.170 0.000 2.188 182 N HA -0.107 4.660 4.740 0.044 0.000 0.184 182 N C 1.765 177.266 175.510 -0.015 0.000 1.018 182 N CA 1.414 54.312 53.050 -0.254 0.000 0.858 182 N CB 0.047 38.089 38.487 -0.742 0.000 0.989 182 N HN 0.117 nan 8.380 nan 0.000 0.426 183 V N 1.757 121.752 119.914 0.137 0.000 2.427 183 V HA -0.186 3.961 4.120 0.044 0.000 0.248 183 V C 2.482 178.637 176.094 0.101 0.000 1.051 183 V CA 1.386 63.801 62.300 0.192 0.000 1.048 183 V CB -0.408 31.483 31.823 0.114 0.000 0.666 183 V HN 0.312 nan 8.190 nan 0.000 0.456 184 K N 0.312 120.727 120.400 0.026 0.000 2.001 184 K HA -0.163 4.184 4.320 0.044 0.000 0.208 184 K C 2.433 179.075 176.600 0.069 0.000 1.048 184 K CA 1.343 57.646 56.287 0.027 0.000 0.932 184 K CB -0.127 32.358 32.500 -0.026 0.000 0.715 184 K HN 0.329 nan 8.250 nan 0.000 0.437 185 R N 0.464 120.975 120.500 0.020 0.000 2.091 185 R HA -0.164 4.203 4.340 0.044 0.000 0.238 185 R C 2.418 178.740 176.300 0.037 0.000 1.136 185 R CA 1.418 57.523 56.100 0.009 0.000 0.959 185 R CB -0.476 29.797 30.300 -0.044 0.000 0.856 185 R HN 0.209 nan 8.270 nan 0.000 0.437 186 L N -0.185 121.081 121.223 0.071 0.000 2.093 186 L HA -0.173 4.193 4.340 0.044 0.000 0.208 186 L C 2.054 178.988 176.870 0.107 0.000 1.085 186 L CA 1.626 56.521 54.840 0.092 0.000 0.755 186 L CB -0.519 41.642 42.059 0.170 0.000 0.904 186 L HN 0.103 nan 8.230 nan 0.000 0.435 187 Y N -0.286 120.031 120.300 0.029 0.000 2.220 187 Y HA -0.174 4.393 4.550 0.029 0.000 0.291 187 Y C 2.426 178.331 175.900 0.008 0.000 1.129 187 Y CA 1.932 60.046 58.100 0.023 0.000 1.161 187 Y CB 0.083 38.555 38.460 0.020 0.000 0.997 187 Y HN 0.339 nan 8.280 nan 0.000 0.522 188 Q N -0.912 118.980 119.800 0.153 0.000 2.339 188 Q HA -0.039 4.328 4.340 0.044 0.000 0.205 188 Q C 1.478 177.476 176.000 -0.004 0.000 0.925 188 Q CA 0.888 56.737 55.803 0.076 0.000 0.898 188 Q CB 0.333 29.144 28.738 0.121 0.000 1.013 188 Q HN 0.475 nan 8.270 nan 0.000 0.504 189 E N 0.248 120.446 120.200 -0.005 0.000 2.290 189 E HA 0.119 4.496 4.350 0.044 0.000 0.199 189 E C 1.428 178.006 176.600 -0.037 0.000 0.912 189 E CA 0.715 57.102 56.400 -0.022 0.000 0.924 189 E CB 0.321 30.011 29.700 -0.017 0.000 0.901 189 E HN 0.201 nan 8.360 nan 0.000 0.487 190 A N 0.876 123.674 122.820 -0.037 0.000 2.147 190 A HA 0.030 4.377 4.320 0.044 0.000 0.211 190 A C 0.408 177.952 177.584 -0.068 0.000 1.160 190 A CA 0.177 52.186 52.037 -0.046 0.000 0.781 190 A CB -0.120 18.861 19.000 -0.031 0.000 0.842 190 A HN 0.194 nan 8.150 nan 0.000 0.475 191 E N -1.568 118.571 120.200 -0.102 0.000 2.320 191 E HA -0.195 4.181 4.350 0.044 0.000 0.234 191 E C -1.119 175.403 176.600 -0.131 0.000 1.183 191 E CA 0.351 56.649 56.400 -0.170 0.000 0.713 191 E CB -1.449 28.162 29.700 -0.149 0.000 1.226 191 E HN 0.341 nan 8.360 nan 0.000 0.382 192 L N -0.365 120.810 121.223 -0.080 0.000 2.350 192 L HA 0.573 4.939 4.340 0.044 0.000 0.260 192 L C -0.379 176.531 176.870 0.067 0.000 1.015 192 L CA -1.029 53.799 54.840 -0.020 0.000 0.821 192 L CB 2.288 44.336 42.059 -0.019 0.000 1.370 192 L HN -0.051 nan 8.230 nan 0.000 0.416 193 V N 1.957 121.929 119.914 0.097 0.000 2.448 193 V HA 0.267 4.413 4.120 0.044 0.000 0.295 193 V C 1.014 177.168 176.094 0.100 0.000 1.025 193 V CA -0.529 61.875 62.300 0.174 0.000 0.859 193 V CB 1.239 33.213 31.823 0.252 0.000 0.988 193 V HN 0.819 nan 8.190 nan 0.000 0.431 194 H N 4.677 123.749 119.070 0.003 0.000 2.321 194 H HA -0.153 4.416 4.556 0.022 0.000 0.300 194 H C 1.741 176.974 175.328 -0.157 0.000 1.087 194 H CA 2.171 58.166 56.048 -0.088 0.000 1.319 194 H CB 0.393 30.067 29.762 -0.146 0.000 1.379 194 H HN 0.976 nan 8.280 nan 0.000 0.501 195 A N 0.119 122.987 122.820 0.081 0.000 3.383 195 A HA -0.229 4.118 4.320 0.044 0.000 0.264 195 A C 0.773 178.300 177.584 -0.096 0.000 1.154 195 A CA 1.578 53.553 52.037 -0.103 0.000 1.179 195 A CB -1.928 16.835 19.000 -0.394 0.000 1.133 195 A HN 0.559 nan 8.150 nan 0.000 0.933 196 D N -1.301 119.192 120.400 0.155 0.000 3.078 196 D HA 0.419 5.085 4.640 0.044 0.000 0.363 196 D C -0.665 175.623 176.300 -0.021 0.000 1.391 196 D CA -0.252 53.779 54.000 0.053 0.000 0.754 196 D CB -0.093 40.702 40.800 -0.009 0.000 1.238 196 D HN 0.356 nan 8.370 nan 0.000 0.500 197 L N 1.980 123.090 121.223 -0.188 0.000 2.278 197 L HA 0.598 4.964 4.340 0.044 0.000 0.287 197 L C -0.094 176.618 176.870 -0.264 0.000 1.072 197 L CA 0.218 54.740 54.840 -0.529 0.000 0.819 197 L CB 0.580 42.273 42.059 -0.610 0.000 1.176 197 L HN 0.270 nan 8.230 nan 0.000 0.435 198 S N 2.632 118.179 115.700 -0.255 0.000 2.672 198 S HA 0.363 4.859 4.470 0.044 0.000 0.271 198 S C 0.375 174.830 174.600 -0.242 0.000 1.171 198 S CA -0.261 57.855 58.200 -0.141 0.000 0.817 198 S CB 0.800 64.008 63.200 0.013 0.000 1.150 198 S HN 0.600 nan 8.310 nan 0.000 0.478 199 E N 0.266 120.207 120.200 -0.432 0.000 2.472 199 E HA -0.130 4.247 4.350 0.044 0.000 0.200 199 E C 0.594 176.856 176.600 -0.564 0.000 1.046 199 E CA 1.028 56.946 56.400 -0.803 0.000 0.871 199 E CB -0.573 28.075 29.700 -1.753 0.000 0.806 199 E HN 0.785 nan 8.360 nan 0.000 0.533 200 Y N 0.884 121.023 120.300 -0.268 0.000 2.517 200 Y HA 0.126 4.701 4.550 0.041 0.000 0.281 200 Y C 1.295 177.119 175.900 -0.126 0.000 1.125 200 Y CA 0.557 58.559 58.100 -0.162 0.000 1.283 200 Y CB 0.371 38.762 38.460 -0.114 0.000 1.042 200 Y HN 0.034 nan 8.280 nan 0.000 0.547 201 N N -0.484 118.203 118.700 -0.021 0.000 2.238 201 N HA 0.171 4.937 4.740 0.044 0.000 0.235 201 N C -0.490 174.987 175.510 -0.056 0.000 1.209 201 N CA 0.323 53.356 53.050 -0.028 0.000 0.879 201 N CB 0.903 39.371 38.487 -0.032 0.000 1.136 201 N HN 0.057 nan 8.380 nan 0.000 0.517 205 I N 5.550 125.798 120.570 -0.536 0.000 2.586 205 I HA 0.425 4.622 4.170 0.044 0.000 0.281 205 I C -0.358 175.434 176.117 -0.540 0.000 1.145 205 I CA -0.646 60.377 61.300 -0.460 0.000 1.073 205 I CB 1.799 39.706 38.000 -0.157 0.000 1.238 205 I HN 0.653 nan 8.210 nan 0.000 0.461 206 D N 2.143 122.098 120.400 -0.740 0.000 2.845 206 D HA -0.236 4.431 4.640 0.044 0.000 0.167 206 D C 0.249 176.359 176.300 -0.315 0.000 1.672 206 D CA 2.427 56.207 54.000 -0.366 0.000 1.924 206 D CB -0.413 40.304 40.800 -0.138 0.000 1.372 206 D HN 0.848 nan 8.370 nan 0.000 0.423 207 K N -0.562 119.598 120.400 -0.400 0.000 2.522 207 K HA 0.614 4.960 4.320 0.044 0.000 0.275 207 K C -0.072 176.445 176.600 -0.139 0.000 1.006 207 K CA -0.901 55.273 56.287 -0.188 0.000 0.890 207 K CB 2.476 34.828 32.500 -0.247 0.000 1.475 207 K HN -0.010 nan 8.250 nan 0.000 0.441 208 V N -1.310 118.597 119.914 -0.011 0.000 2.785 208 V HA 0.503 4.650 4.120 0.044 0.000 0.300 208 V C -1.127 174.839 176.094 -0.212 0.000 1.062 208 V CA -0.336 62.020 62.300 0.093 0.000 1.029 208 V CB -0.015 31.908 31.823 0.167 0.000 1.024 208 V HN 0.714 nan 8.190 nan 0.000 0.477 209 Y N 1.950 122.268 120.300 0.030 0.000 2.425 209 Y HA 0.625 5.202 4.550 0.044 0.000 0.344 209 Y C -0.157 175.861 175.900 0.197 0.000 0.969 209 Y CA -0.680 57.417 58.100 -0.005 0.000 1.052 209 Y CB 2.146 40.589 38.460 -0.028 0.000 1.215 209 Y HN 0.617 nan 8.280 nan 0.000 0.451 210 F N 4.736 124.750 119.950 0.108 0.000 2.404 210 F HA 0.637 5.158 4.527 -0.010 0.000 0.339 210 F C 0.283 176.148 175.800 0.109 0.000 1.105 210 F CA -0.892 57.157 58.000 0.082 0.000 1.087 210 F CB 1.150 40.204 39.000 0.089 0.000 1.143 210 F HN 0.332 nan 8.300 nan 0.000 0.491 211 I N -1.440 119.307 120.570 0.295 0.000 3.322 211 I HA 0.685 4.882 4.170 0.044 0.000 0.313 211 I C -0.686 175.552 176.117 0.203 0.000 1.129 211 I CA -0.926 60.482 61.300 0.179 0.000 0.963 211 I CB 1.706 39.750 38.000 0.072 0.000 1.273 211 I HN 0.512 nan 8.210 nan 0.000 0.473 215 Q N 1.655 120.932 119.800 -0.871 0.000 2.432 215 Q HA 0.473 4.840 4.340 0.044 0.000 0.205 215 Q C 1.047 176.714 176.000 -0.555 0.000 0.945 215 Q CA 0.832 56.190 55.803 -0.742 0.000 0.924 215 Q CB -0.306 27.867 28.738 -0.941 0.000 1.016 215 Q HN 0.672 nan 8.270 nan 0.000 0.503 216 A N 1.871 124.392 122.820 -0.499 0.000 2.511 216 A HA 0.438 4.785 4.320 0.044 0.000 0.242 216 A C 0.392 177.857 177.584 -0.198 0.000 1.069 216 A CA 0.070 51.910 52.037 -0.330 0.000 0.763 216 A CB 0.279 19.078 19.000 -0.335 0.000 1.001 216 A HN 0.405 nan 8.150 nan 0.000 0.498 217 V N 0.234 120.098 119.914 -0.084 0.000 3.113 217 V HA 0.903 5.049 4.120 0.044 0.000 0.316 217 V C 0.257 176.363 176.094 0.020 0.000 1.125 217 V CA -0.130 62.155 62.300 -0.025 0.000 1.026 217 V CB 1.297 33.078 31.823 -0.069 0.000 1.080 217 V HN 1.233 nan 8.190 nan 0.000 0.444 218 T N -0.627 113.958 114.554 0.051 0.000 2.881 218 T HA 0.460 4.837 4.350 0.044 0.000 0.278 218 T C 1.050 175.778 174.700 0.047 0.000 0.982 218 T CA -0.630 61.483 62.100 0.022 0.000 0.989 218 T CB 0.995 69.869 68.868 0.011 0.000 1.058 218 T HN 0.661 nan 8.240 nan 0.000 0.529 219 L N 0.314 121.520 121.223 -0.029 0.000 2.447 219 L HA -0.059 4.308 4.340 0.044 0.000 0.225 219 L C 2.771 179.651 176.870 0.016 0.000 1.148 219 L CA 1.053 55.865 54.840 -0.046 0.000 0.808 219 L CB -0.523 41.426 42.059 -0.183 0.000 0.928 219 L HN 0.671 nan 8.230 nan 0.000 0.448 220 R N -1.639 118.881 120.500 0.033 0.000 2.246 220 R HA 0.025 4.392 4.340 0.044 0.000 0.199 220 R C 0.808 177.140 176.300 0.054 0.000 0.984 220 R CA -0.097 56.021 56.100 0.030 0.000 1.015 220 R CB -0.296 30.011 30.300 0.013 0.000 0.930 220 R HN 0.319 nan 8.270 nan 0.000 0.475 221 H N 3.115 122.193 119.070 0.013 0.000 3.094 221 H HA 0.048 4.633 4.556 0.048 0.000 0.320 221 H C -1.876 173.442 175.328 -0.016 0.000 1.000 221 H CA -1.145 54.916 56.048 0.020 0.000 1.413 221 H CB 0.654 30.462 29.762 0.077 0.000 1.405 221 H HN -0.096 nan 8.280 nan 0.000 0.586 225 E N 1.241 121.480 120.200 0.065 0.000 2.076 225 E HA -0.095 4.282 4.350 0.044 0.000 0.190 225 E C 2.240 178.888 176.600 0.080 0.000 0.979 225 E CA 1.621 58.078 56.400 0.095 0.000 0.807 225 E CB 0.012 29.757 29.700 0.076 0.000 0.761 225 E HN 0.689 nan 8.360 nan 0.000 0.454 226 S N -0.119 115.582 115.700 0.002 0.000 2.383 226 S HA -0.150 4.347 4.470 0.044 0.000 0.227 226 S C 2.014 176.712 174.600 0.163 0.000 1.026 226 S CA 0.720 58.944 58.200 0.039 0.000 0.981 226 S CB -0.643 62.540 63.200 -0.029 0.000 0.818 226 S HN 0.177 nan 8.310 nan 0.000 0.472 227 Y N 1.496 121.869 120.300 0.121 0.000 2.207 227 Y HA 0.051 4.621 4.550 0.032 0.000 0.287 227 Y C 2.386 178.360 175.900 0.122 0.000 1.156 227 Y CA 0.306 58.483 58.100 0.129 0.000 1.182 227 Y CB -1.147 37.393 38.460 0.133 0.000 0.979 227 Y HN 0.335 nan 8.280 nan 0.000 0.521 228 L N 0.462 121.855 121.223 0.284 0.000 2.072 228 L HA -0.122 4.244 4.340 0.044 0.000 0.205 228 L C 1.982 178.947 176.870 0.158 0.000 1.079 228 L CA 1.696 56.648 54.840 0.186 0.000 0.752 228 L CB -0.710 41.434 42.059 0.142 0.000 0.906 228 L HN 0.170 nan 8.230 nan 0.000 0.436 229 E N -0.635 119.683 120.200 0.196 0.000 2.110 229 E HA -0.272 4.105 4.350 0.044 0.000 0.193 229 E C 2.279 179.068 176.600 0.315 0.000 0.988 229 E CA 1.158 57.751 56.400 0.322 0.000 0.804 229 E CB -0.234 29.694 29.700 0.381 0.000 0.745 229 E HN 0.431 nan 8.360 nan 0.000 0.458 230 R N 0.959 121.598 120.500 0.233 0.000 2.091 230 R HA -0.182 4.185 4.340 0.044 0.000 0.238 230 R C 1.668 178.066 176.300 0.164 0.000 1.136 230 R CA 1.848 58.062 56.100 0.190 0.000 0.959 230 R CB 0.018 30.439 30.300 0.201 0.000 0.856 230 R HN 0.081 nan 8.270 nan 0.000 0.437 231 D N -0.307 120.181 120.400 0.146 0.000 2.097 231 D HA -0.139 4.527 4.640 0.044 0.000 0.195 231 D C 1.938 178.298 176.300 0.100 0.000 0.989 231 D CA 1.314 55.362 54.000 0.079 0.000 0.827 231 D CB -0.267 40.563 40.800 0.049 0.000 0.966 231 D HN 0.066 nan 8.370 nan 0.000 0.456 232 V N 1.091 121.084 119.914 0.132 0.000 2.332 232 V HA -0.250 3.896 4.120 0.044 0.000 0.248 232 V C 2.504 178.760 176.094 0.270 0.000 1.055 232 V CA 1.642 64.035 62.300 0.155 0.000 1.038 232 V CB -0.349 31.511 31.823 0.062 0.000 0.651 232 V HN 0.168 nan 8.190 nan 0.000 0.450 233 R N 0.032 120.722 120.500 0.317 0.000 2.081 233 R HA -0.149 4.218 4.340 0.044 0.000 0.235 233 R C 2.134 178.560 176.300 0.211 0.000 1.131 233 R CA 1.906 58.164 56.100 0.263 0.000 0.960 233 R CB -0.490 29.902 30.300 0.154 0.000 0.856 233 R HN 0.657 nan 8.270 nan 0.000 0.436 234 N N 0.164 118.973 118.700 0.182 0.000 2.188 234 N HA -0.116 4.651 4.740 0.044 0.000 0.184 234 N C 1.610 177.267 175.510 0.245 0.000 1.018 234 N CA 0.685 53.839 53.050 0.172 0.000 0.858 234 N CB 0.044 38.597 38.487 0.110 0.000 0.989 234 N HN 0.051 nan 8.380 nan 0.000 0.426 235 I N 1.582 122.310 120.570 0.263 0.000 2.133 235 I HA -0.194 4.002 4.170 0.044 0.000 0.238 235 I C 2.198 178.679 176.117 0.607 0.000 1.074 235 I CA 1.124 62.679 61.300 0.426 0.000 1.342 235 I CB -1.153 37.010 38.000 0.271 0.000 1.053 235 I HN 0.161 nan 8.210 nan 0.000 0.404 236 I N 0.168 121.017 120.570 0.465 0.000 2.151 236 I HA -0.348 3.849 4.170 0.044 0.000 0.243 236 I C 2.839 179.149 176.117 0.322 0.000 1.080 236 I CA 1.394 62.940 61.300 0.409 0.000 1.339 236 I CB -0.553 37.630 38.000 0.306 0.000 1.039 236 I HN 0.285 nan 8.210 nan 0.000 0.409 237 R N 0.859 121.524 120.500 0.274 0.000 2.080 237 R HA -0.243 4.124 4.340 0.044 0.000 0.236 237 R C 2.510 178.935 176.300 0.209 0.000 1.137 237 R CA 2.163 58.381 56.100 0.196 0.000 0.943 237 R CB -0.622 29.777 30.300 0.165 0.000 0.846 237 R HN 0.264 nan 8.270 nan 0.000 0.431 238 F N 0.652 120.682 119.950 0.133 0.000 2.095 238 F HA -0.215 4.340 4.527 0.046 0.000 0.298 238 F C 1.792 177.621 175.800 0.050 0.000 1.104 238 F CA 1.680 59.704 58.000 0.040 0.000 1.232 238 F CB -0.560 38.406 39.000 -0.056 0.000 0.987 238 F HN -0.017 nan 8.300 nan 0.000 0.475 239 F N 0.592 120.632 119.950 0.150 0.000 2.365 239 F HA -0.119 4.433 4.527 0.042 0.000 0.300 239 F C 2.818 178.579 175.800 -0.066 0.000 1.090 239 F CA 1.105 59.129 58.000 0.040 0.000 1.408 239 F CB -0.954 38.151 39.000 0.174 0.000 1.060 239 F HN 0.125 nan 8.300 nan 0.000 0.534 240 S N 0.185 115.926 115.700 0.068 0.000 2.419 240 S HA -0.201 4.296 4.470 0.044 0.000 0.233 240 S C 1.757 176.276 174.600 -0.136 0.000 1.016 240 S CA 0.863 59.044 58.200 -0.030 0.000 0.974 240 S CB -0.520 62.669 63.200 -0.017 0.000 0.786 240 S HN 0.408 nan 8.310 nan 0.000 0.492 241 K N -0.100 120.142 120.400 -0.264 0.000 2.360 241 K HA -0.027 4.320 4.320 0.044 0.000 0.201 241 K C 0.369 176.509 176.600 -0.768 0.000 1.046 241 K CA 1.173 57.140 56.287 -0.533 0.000 0.945 241 K CB -0.233 31.840 32.500 -0.711 0.000 0.750 241 K HN 0.600 nan 8.250 nan 0.000 0.464 242 Y N -0.886 119.272 120.300 -0.237 0.000 2.612 242 Y HA 0.243 4.820 4.550 0.044 0.000 0.250 242 Y C 1.097 176.940 175.900 -0.095 0.000 1.175 242 Y CA -0.145 57.851 58.100 -0.174 0.000 1.205 242 Y CB 1.385 39.719 38.460 -0.210 0.000 1.201 242 Y HN 0.135 nan 8.280 nan 0.000 0.532 243 G N 0.192 108.983 108.800 -0.014 0.000 2.141 243 G HA2 -0.251 3.736 3.960 0.044 0.000 0.231 243 G HA3 -0.251 3.736 3.960 0.044 0.000 0.231 243 G C -0.236 174.645 174.900 -0.032 0.000 0.984 243 G CA 0.028 45.113 45.100 -0.025 0.000 0.660 243 G HN 0.093 nan 8.290 nan 0.000 0.525 244 V N 2.047 121.944 119.914 -0.030 0.000 2.488 244 V HA 0.448 4.594 4.120 0.044 0.000 0.277 244 V C 0.236 176.209 176.094 -0.202 0.000 1.046 244 V CA -0.335 61.871 62.300 -0.156 0.000 0.986 244 V CB 1.473 33.124 31.823 -0.287 0.000 0.989 244 V HN 0.237 nan 8.190 nan 0.000 0.475 245 K N 4.274 124.551 120.400 -0.205 0.000 2.235 245 K HA 0.864 5.211 4.320 0.044 0.000 0.266 245 K C -0.398 176.084 176.600 -0.196 0.000 0.980 245 K CA -0.240 55.956 56.287 -0.152 0.000 0.849 245 K CB 2.050 34.498 32.500 -0.087 0.000 1.098 245 K HN 0.790 nan 8.250 nan 0.000 0.445 246 A N 2.549 125.283 122.820 -0.143 0.000 2.589 246 A HA 0.466 4.812 4.320 0.044 0.000 0.296 246 A C -1.605 175.996 177.584 0.028 0.000 1.062 246 A CA -0.852 51.128 52.037 -0.095 0.000 0.686 246 A CB 1.228 20.088 19.000 -0.234 0.000 1.282 246 A HN 0.581 nan 8.150 nan 0.000 0.404 247 D N 1.099 121.542 120.400 0.071 0.000 2.217 247 D HA 0.355 5.022 4.640 0.044 0.000 0.243 247 D C 0.765 177.159 176.300 0.157 0.000 1.054 247 D CA -0.243 53.822 54.000 0.109 0.000 0.838 247 D CB 1.483 42.329 40.800 0.077 0.000 1.162 247 D HN 0.437 nan 8.370 nan 0.000 0.472 248 F N 2.598 122.580 119.950 0.052 0.000 2.091 248 F HA -0.215 4.340 4.527 0.047 0.000 0.299 248 F C 2.133 177.954 175.800 0.034 0.000 1.103 248 F CA 1.794 59.825 58.000 0.053 0.000 1.228 248 F CB 0.238 39.265 39.000 0.045 0.000 0.984 248 F HN 0.469 nan 8.300 nan 0.000 0.477 249 E N 0.429 120.680 120.200 0.086 0.000 2.058 249 E HA -0.233 4.144 4.350 0.044 0.000 0.194 249 E C 1.257 177.791 176.600 -0.110 0.000 0.997 249 E CA 0.938 57.313 56.400 -0.040 0.000 0.801 249 E CB -0.298 29.454 29.700 0.087 0.000 0.746 249 E HN 0.633 nan 8.360 nan 0.000 0.450 253 K N 0.216 120.488 120.400 -0.215 0.000 2.148 253 K HA -0.137 4.210 4.320 0.044 0.000 0.204 253 K C 1.589 178.117 176.600 -0.121 0.000 1.050 253 K CA 1.499 57.699 56.287 -0.145 0.000 0.942 253 K CB 0.163 32.605 32.500 -0.097 0.000 0.724 253 K HN 0.358 nan 8.250 nan 0.000 0.446 254 E N 1.025 121.155 120.200 -0.116 0.000 2.072 254 E HA -0.134 4.242 4.350 0.044 0.000 0.191 254 E C 1.743 178.276 176.600 -0.112 0.000 0.985 254 E CA 1.141 57.486 56.400 -0.091 0.000 0.801 254 E CB -0.083 29.571 29.700 -0.076 0.000 0.750 254 E HN -0.036 nan 8.360 nan 0.000 0.452 255 V N 1.259 121.073 119.914 -0.167 0.000 2.270 255 V HA -0.215 3.931 4.120 0.044 0.000 0.245 255 V C 2.144 178.065 176.094 -0.289 0.000 1.043 255 V CA 2.223 64.400 62.300 -0.205 0.000 1.014 255 V CB -0.467 31.197 31.823 -0.265 0.000 0.645 255 V HN 0.275 nan 8.190 nan 0.000 0.447 256 K N 0.103 120.265 120.400 -0.397 0.000 2.504 256 K HA 0.075 4.421 4.320 0.044 0.000 0.195 256 K C 1.460 178.021 176.600 -0.065 0.000 1.036 256 K CA 0.801 56.872 56.287 -0.359 0.000 0.984 256 K CB -0.253 32.053 32.500 -0.323 0.000 0.788 256 K HN 0.610 nan 8.250 nan 0.000 0.488 257 G N 2.557 111.320 108.800 -0.062 0.000 2.198 257 G HA2 -0.290 3.697 3.960 0.044 0.000 0.260 257 G HA3 -0.290 3.697 3.960 0.044 0.000 0.260 257 G C -0.216 174.676 174.900 -0.013 0.000 1.025 257 G CA 0.462 45.552 45.100 -0.016 0.000 0.769 257 G HN 0.427 nan 8.290 nan 0.000 0.507 258 E N 0.000 120.179 120.200 -0.035 0.000 2.725 258 E HA 0.000 4.377 4.350 0.044 0.000 0.291 258 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 258 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440