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 1t3d_1_B DATA FIRST_RESID 2 DATA SEQUENCE SCEELEIVWN NIKAEARTLA DCEPXLASFY HATLLKHENL GSALSYXLAN DATA SEQUENCE KLSSPIXPAI AIREVVEEAY AADPEXIASA ACDIQAVRTR DPAVDKYSTP DATA SEQUENCE LLYLKGFHAL QAYRIGHWLW NQGRRALAIF LQNQVSVTFQ VDIHPAAKIG DATA SEQUENCE RGIXLDHATG IVVGETAVIE NDVSILQSVT LGGTGKSGGD RHPKIREGVX DATA SEQUENCE IGAGAKILGN IEVGRGAKIG AGSVVLQPVP PHTTAAGVPA RIVGKPDSDK DATA SEQUENCE PSXDXDQHFN G 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 C N 0.858 120.154 119.300 -0.007 0.000 2.419 3 C HA 0.049 4.507 4.460 -0.003 0.000 0.281 3 C C 2.018 177.003 174.990 -0.007 0.000 1.336 3 C CA 2.005 61.016 59.018 -0.012 0.000 1.770 3 C CB -1.781 25.951 27.740 -0.013 0.000 1.929 3 C HN 0.926 nan 8.230 nan 0.000 0.509 4 E N 0.334 120.532 120.200 -0.004 0.000 2.250 4 E HA -0.027 4.321 4.350 -0.003 0.000 0.192 4 E C 2.079 178.677 176.600 -0.004 0.000 0.986 4 E CA 0.716 57.114 56.400 -0.003 0.000 0.849 4 E CB -0.165 29.533 29.700 -0.003 0.000 0.797 4 E HN 0.679 nan 8.360 nan 0.000 0.482 5 E N 0.338 120.536 120.200 -0.003 0.000 2.107 5 E HA -0.130 4.218 4.350 -0.003 0.000 0.191 5 E C 1.782 178.377 176.600 -0.007 0.000 0.982 5 E CA 0.402 56.799 56.400 -0.005 0.000 0.809 5 E CB 0.001 29.705 29.700 0.006 0.000 0.756 5 E HN 0.085 nan 8.360 nan 0.000 0.459 6 L N 1.765 122.988 121.223 0.001 0.000 1.989 6 L HA -0.210 4.128 4.340 -0.003 0.000 0.211 6 L C 2.263 179.155 176.870 0.036 0.000 1.071 6 L CA 1.995 56.840 54.840 0.009 0.000 0.749 6 L CB -0.486 41.566 42.059 -0.011 0.000 0.890 6 L HN -0.015 nan 8.230 nan 0.000 0.431 7 E N -0.579 119.641 120.200 0.033 0.000 2.153 7 E HA -0.233 4.115 4.350 -0.003 0.000 0.194 7 E C 2.038 178.671 176.600 0.055 0.000 0.988 7 E CA 1.433 57.878 56.400 0.075 0.000 0.811 7 E CB -0.476 29.250 29.700 0.044 0.000 0.746 7 E HN 0.517 nan 8.360 nan 0.000 0.466 8 I N -0.258 120.302 120.570 -0.017 0.000 2.333 8 I HA -0.135 4.033 4.170 -0.003 0.000 0.246 8 I C 2.349 178.343 176.117 -0.205 0.000 1.106 8 I CA 1.044 62.290 61.300 -0.091 0.000 1.411 8 I CB -0.402 37.546 38.000 -0.087 0.000 1.082 8 I HN 0.182 nan 8.210 nan 0.000 0.420 9 V N 0.586 120.374 119.914 -0.209 0.000 2.343 9 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 9 V C 2.200 178.139 176.094 -0.258 0.000 1.051 9 V CA 2.212 64.262 62.300 -0.416 0.000 1.036 9 V CB -1.246 30.432 31.823 -0.242 0.000 0.654 9 V HN 0.708 nan 8.190 nan 0.000 0.451 10 W N 1.472 122.651 121.300 -0.202 0.000 2.333 10 W HA -0.281 4.379 4.660 -0.001 0.000 0.316 10 W C 2.267 178.702 176.519 -0.140 0.000 1.215 10 W CA 2.237 59.498 57.345 -0.140 0.000 1.278 10 W CB -0.476 28.928 29.460 -0.094 0.000 1.154 10 W HN 0.444 nan 8.180 nan 0.000 0.486 11 N N 0.354 118.862 118.700 -0.319 0.000 2.104 11 N HA -0.257 4.481 4.740 -0.003 0.000 0.190 11 N C 1.288 176.554 175.510 -0.406 0.000 1.024 11 N CA 1.987 54.819 53.050 -0.363 0.000 0.853 11 N CB -0.572 37.811 38.487 -0.174 0.000 1.008 11 N HN 0.200 nan 8.380 nan 0.000 0.424 12 N N 0.492 118.953 118.700 -0.399 0.000 2.120 12 N HA -0.031 4.707 4.740 -0.003 0.000 0.188 12 N C 1.576 176.888 175.510 -0.330 0.000 1.024 12 N CA 0.790 53.627 53.050 -0.355 0.000 0.852 12 N CB 0.038 38.197 38.487 -0.547 0.000 1.003 12 N HN 0.194 nan 8.380 nan 0.000 0.424 13 I N 0.814 121.116 120.570 -0.446 0.000 2.179 13 I HA -0.259 3.909 4.170 -0.003 0.000 0.242 13 I C 2.122 177.922 176.117 -0.527 0.000 1.088 13 I CA 1.104 62.156 61.300 -0.413 0.000 1.357 13 I CB -0.127 37.618 38.000 -0.425 0.000 1.051 13 I HN 0.125 nan 8.210 nan 0.000 0.409 14 K N 0.725 120.649 120.400 -0.793 0.000 2.057 14 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 14 K C 2.250 178.647 176.600 -0.338 0.000 1.049 14 K CA 1.576 57.505 56.287 -0.598 0.000 0.931 14 K CB -0.244 31.879 32.500 -0.628 0.000 0.714 14 K HN 0.322 nan 8.250 nan 0.000 0.440 15 A N 1.596 124.241 122.820 -0.292 0.000 1.902 15 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 15 A C 1.883 179.368 177.584 -0.165 0.000 1.181 15 A CA 1.540 53.464 52.037 -0.188 0.000 0.623 15 A CB -0.413 18.494 19.000 -0.155 0.000 0.818 15 A HN 0.321 nan 8.150 nan 0.000 0.443 16 E N -0.180 119.915 120.200 -0.174 0.000 2.118 16 E HA -0.143 4.205 4.350 -0.003 0.000 0.195 16 E C 2.268 178.743 176.600 -0.208 0.000 0.992 16 E CA 1.015 57.323 56.400 -0.153 0.000 0.804 16 E CB -0.309 29.319 29.700 -0.120 0.000 0.741 16 E HN 0.633 nan 8.360 nan 0.000 0.458 17 A N 1.167 123.844 122.820 -0.238 0.000 1.933 17 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 17 A C 2.081 179.539 177.584 -0.210 0.000 1.175 17 A CA 1.493 53.372 52.037 -0.264 0.000 0.628 17 A CB -0.347 18.532 19.000 -0.201 0.000 0.814 17 A HN 0.021 nan 8.150 nan 0.000 0.444 18 R N -0.632 119.778 120.500 -0.149 0.000 2.083 18 R HA -0.094 4.244 4.340 -0.003 0.000 0.237 18 R C 2.344 178.589 176.300 -0.091 0.000 1.137 18 R CA 2.256 58.302 56.100 -0.091 0.000 0.951 18 R CB -0.910 29.343 30.300 -0.078 0.000 0.851 18 R HN 0.553 nan 8.270 nan 0.000 0.434 19 T N 0.980 115.468 114.554 -0.111 0.000 2.720 19 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 19 T C 1.747 176.375 174.700 -0.121 0.000 1.037 19 T CA 1.306 63.349 62.100 -0.095 0.000 1.144 19 T CB -0.196 68.617 68.868 -0.092 0.000 0.864 19 T HN 0.121 nan 8.240 nan 0.000 0.444 20 L N 0.693 121.768 121.223 -0.246 0.000 2.046 20 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 20 L C 3.115 179.851 176.870 -0.223 0.000 1.077 20 L CA 1.217 55.809 54.840 -0.413 0.000 0.747 20 L CB -0.762 40.698 42.059 -1.000 0.000 0.896 20 L HN 0.257 nan 8.230 nan 0.000 0.432 21 A N -0.003 122.749 122.820 -0.113 0.000 1.908 21 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 21 A C 1.879 179.532 177.584 0.115 0.000 1.181 21 A CA 2.141 54.284 52.037 0.177 0.000 0.627 21 A CB -0.536 18.550 19.000 0.143 0.000 0.818 21 A HN 0.377 nan 8.150 nan 0.000 0.445 22 D N -0.889 119.534 120.400 0.039 0.000 2.224 22 D HA -0.098 4.540 4.640 -0.003 0.000 0.205 22 D C 1.920 178.245 176.300 0.041 0.000 0.965 22 D CA 1.494 55.513 54.000 0.031 0.000 0.852 22 D CB -0.400 40.403 40.800 0.004 0.000 0.947 22 D HN 0.681 nan 8.370 nan 0.000 0.494 23 C N -0.235 119.094 119.300 0.048 0.000 2.912 23 C HA 0.331 4.789 4.460 -0.003 0.000 0.274 23 C C 0.619 175.662 174.990 0.088 0.000 1.248 23 C CA -0.427 58.622 59.018 0.052 0.000 1.694 23 C CB -0.130 27.627 27.740 0.029 0.000 2.024 23 C HN -0.128 nan 8.230 nan 0.000 0.605 24 E N 2.140 122.428 120.200 0.147 0.000 2.580 24 E HA 0.535 4.883 4.350 -0.003 0.000 0.248 24 E C -2.610 174.093 176.600 0.171 0.000 1.018 24 E CA -1.933 54.569 56.400 0.171 0.000 0.775 24 E CB 1.188 31.035 29.700 0.245 0.000 1.378 24 E HN 0.365 nan 8.360 nan 0.000 0.401 28 A N 0.254 123.162 122.820 0.146 0.000 1.865 28 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 28 A C 2.251 179.945 177.584 0.183 0.000 1.191 28 A CA 2.545 54.717 52.037 0.225 0.000 0.623 28 A CB -0.406 18.679 19.000 0.140 0.000 0.826 28 A HN 0.333 nan 8.150 nan 0.000 0.444 29 S N -1.349 114.427 115.700 0.127 0.000 2.402 29 S HA -0.095 4.373 4.470 -0.003 0.000 0.229 29 S C 1.592 176.303 174.600 0.184 0.000 1.021 29 S CA 1.227 59.510 58.200 0.137 0.000 0.974 29 S CB -0.539 62.720 63.200 0.098 0.000 0.800 29 S HN 0.615 nan 8.310 nan 0.000 0.484 30 F N 1.462 121.403 119.950 -0.016 0.000 2.046 30 F HA -0.251 4.274 4.527 -0.004 0.000 0.297 30 F C 1.970 177.749 175.800 -0.034 0.000 1.123 30 F CA 1.611 59.574 58.000 -0.061 0.000 1.199 30 F CB -0.508 38.376 39.000 -0.194 0.000 0.972 30 F HN 0.202 nan 8.300 nan 0.000 0.474 31 Y N -0.844 119.406 120.300 -0.083 0.000 2.207 31 Y HA -0.326 4.222 4.550 -0.003 0.000 0.287 31 Y C 2.814 178.620 175.900 -0.156 0.000 1.156 31 Y CA 1.562 59.536 58.100 -0.209 0.000 1.182 31 Y CB -0.878 37.572 38.460 -0.016 0.000 0.979 31 Y HN 0.308 nan 8.280 nan 0.000 0.521 32 H N -0.040 119.035 119.070 0.007 0.000 2.353 32 H HA -0.147 4.408 4.556 -0.003 0.000 0.300 32 H C 2.191 177.407 175.328 -0.187 0.000 1.090 32 H CA 1.272 57.284 56.048 -0.059 0.000 1.327 32 H CB 0.115 29.865 29.762 -0.021 0.000 1.383 32 H HN 0.386 nan 8.280 nan 0.000 0.508 33 A N 0.208 122.904 122.820 -0.206 0.000 1.930 33 A HA -0.116 4.202 4.320 -0.003 0.000 0.215 33 A C 2.635 179.770 177.584 -0.749 0.000 1.176 33 A CA 1.822 53.618 52.037 -0.402 0.000 0.632 33 A CB -0.853 18.098 19.000 -0.082 0.000 0.819 33 A HN 0.664 nan 8.150 nan 0.000 0.445 34 T N -2.121 112.118 114.554 -0.524 0.000 2.812 34 T HA 0.091 4.439 4.350 -0.003 0.000 0.264 34 T C 1.705 176.386 174.700 -0.032 0.000 1.042 34 T CA 1.438 63.318 62.100 -0.366 0.000 1.140 34 T CB -0.236 68.414 68.868 -0.364 0.000 0.870 34 T HN 0.270 nan 8.240 nan 0.000 0.445 35 L N -0.634 120.539 121.223 -0.084 0.000 2.675 35 L HA 0.414 4.752 4.340 -0.003 0.000 0.178 35 L C 2.582 179.469 176.870 0.027 0.000 1.135 35 L CA 0.032 54.937 54.840 0.108 0.000 0.855 35 L CB -0.328 41.713 42.059 -0.029 0.000 1.235 35 L HN 0.074 nan 8.230 nan 0.000 0.499 36 L N 0.520 121.656 121.223 -0.146 0.000 2.131 36 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 36 L C 2.291 179.009 176.870 -0.254 0.000 1.092 36 L CA 1.312 56.058 54.840 -0.158 0.000 0.759 36 L CB -0.372 41.639 42.059 -0.081 0.000 0.903 36 L HN 0.222 nan 8.230 nan 0.000 0.435 37 K N -1.130 118.946 120.400 -0.540 0.000 2.418 37 K HA 0.016 4.334 4.320 -0.003 0.000 0.195 37 K C 0.082 176.436 176.600 -0.410 0.000 1.035 37 K CA 0.172 56.119 56.287 -0.567 0.000 1.003 37 K CB 0.114 32.150 32.500 -0.774 0.000 0.793 37 K HN 0.360 nan 8.250 nan 0.000 0.494 38 H N -0.571 118.487 119.070 -0.019 0.000 2.483 38 H HA 0.160 4.714 4.556 -0.002 0.000 0.338 38 H C 0.312 175.709 175.328 0.115 0.000 1.152 38 H CA -0.684 55.364 56.048 0.001 0.000 1.264 38 H CB 1.500 31.215 29.762 -0.079 0.000 1.510 38 H HN -0.048 nan 8.280 nan 0.000 0.530 39 E N 0.989 121.238 120.200 0.083 0.000 2.481 39 E HA 0.058 4.406 4.350 -0.003 0.000 0.198 39 E C -0.508 175.937 176.600 -0.258 0.000 1.027 39 E CA 0.010 56.444 56.400 0.057 0.000 0.900 39 E CB -0.010 29.699 29.700 0.014 0.000 0.993 39 E HN 0.695 nan 8.360 nan 0.000 0.482 40 N N -1.563 116.655 118.700 -0.804 0.000 2.961 40 N HA 0.059 4.797 4.740 -0.003 0.000 0.245 40 N C 0.132 174.707 175.510 -1.558 0.000 1.404 40 N CA -0.626 51.676 53.050 -1.248 0.000 0.880 40 N CB 0.650 38.816 38.487 -0.535 0.000 1.461 40 N HN -0.186 nan 8.380 nan 0.000 0.510 41 L N 0.820 121.342 121.223 -1.169 0.000 2.012 41 L HA 0.135 4.473 4.340 -0.003 0.000 0.210 41 L C 2.097 178.698 176.870 -0.449 0.000 1.073 41 L CA 2.699 57.151 54.840 -0.647 0.000 0.748 41 L CB -1.150 40.799 42.059 -0.184 0.000 0.891 41 L HN 0.935 nan 8.230 nan 0.000 0.431 42 G N -1.766 106.794 108.800 -0.400 0.000 2.469 42 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.219 42 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.219 42 G C 1.731 176.528 174.900 -0.172 0.000 1.150 42 G CA 1.221 46.134 45.100 -0.312 0.000 0.763 42 G HN 0.550 nan 8.290 nan 0.000 0.561 43 S N 0.777 116.298 115.700 -0.298 0.000 2.406 43 S HA 0.198 4.666 4.470 -0.003 0.000 0.228 43 S C 2.634 176.876 174.600 -0.597 0.000 1.020 43 S CA 1.460 59.472 58.200 -0.314 0.000 0.965 43 S CB -0.346 62.706 63.200 -0.247 0.000 0.798 43 S HN 0.572 nan 8.310 nan 0.000 0.488 44 A N 1.505 123.941 122.820 -0.641 0.000 1.929 44 A HA 0.195 4.513 4.320 -0.003 0.000 0.216 44 A C 2.237 179.756 177.584 -0.109 0.000 1.176 44 A CA 1.152 52.891 52.037 -0.496 0.000 0.628 44 A CB -0.740 18.195 19.000 -0.110 0.000 0.816 44 A HN 0.565 nan 8.150 nan 0.000 0.444 45 L N 0.417 121.627 121.223 -0.021 0.000 1.994 45 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 45 L C 3.116 180.069 176.870 0.139 0.000 1.071 45 L CA 1.788 56.713 54.840 0.141 0.000 0.745 45 L CB -0.578 41.603 42.059 0.203 0.000 0.892 45 L HN 0.618 nan 8.230 nan 0.000 0.431 46 S N -1.048 114.722 115.700 0.117 0.000 2.370 46 S HA -0.246 4.222 4.470 -0.003 0.000 0.226 46 S C 1.138 175.747 174.600 0.014 0.000 1.033 46 S CA 0.374 58.584 58.200 0.017 0.000 1.011 46 S CB -0.751 62.434 63.200 -0.025 0.000 0.852 46 S HN 0.326 nan 8.310 nan 0.000 0.457 50 A N 0.722 123.504 122.820 -0.063 0.000 1.883 50 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 50 A C 1.736 179.261 177.584 -0.097 0.000 1.186 50 A CA 2.381 54.362 52.037 -0.093 0.000 0.624 50 A CB -0.518 18.396 19.000 -0.143 0.000 0.822 50 A HN 0.515 nan 8.150 nan 0.000 0.444 51 N N -0.496 118.120 118.700 -0.139 0.000 2.331 51 N HA -0.055 4.683 4.740 -0.003 0.000 0.180 51 N C 1.444 176.944 175.510 -0.017 0.000 1.019 51 N CA 0.940 53.927 53.050 -0.105 0.000 0.881 51 N CB -0.093 38.312 38.487 -0.138 0.000 0.972 51 N HN 0.378 nan 8.380 nan 0.000 0.435 52 K N 0.415 120.828 120.400 0.020 0.000 2.262 52 K HA 0.193 4.511 4.320 -0.003 0.000 0.200 52 K C 1.622 178.239 176.600 0.028 0.000 1.049 52 K CA 0.185 56.529 56.287 0.096 0.000 0.979 52 K CB 0.245 32.894 32.500 0.247 0.000 0.773 52 K HN 0.222 nan 8.250 nan 0.000 0.474 53 L N 1.196 122.432 121.223 0.022 0.000 2.592 53 L HA 0.106 4.444 4.340 -0.003 0.000 0.227 53 L C 1.045 177.915 176.870 -0.001 0.000 1.127 53 L CA -0.213 54.625 54.840 -0.002 0.000 0.884 53 L CB 0.126 42.206 42.059 0.036 0.000 1.065 53 L HN -0.054 nan 8.230 nan 0.000 0.457 54 S N 0.475 116.169 115.700 -0.011 0.000 2.560 54 S HA 0.284 4.752 4.470 -0.003 0.000 0.284 54 S C 0.180 174.782 174.600 0.003 0.000 1.327 54 S CA -0.137 58.060 58.200 -0.005 0.000 1.055 54 S CB 0.489 63.676 63.200 -0.022 0.000 0.868 54 S HN 0.395 nan 8.310 nan 0.000 0.506 55 S N 3.476 119.190 115.700 0.024 0.000 2.643 55 S HA 0.564 5.032 4.470 -0.003 0.000 0.270 55 S C -2.501 172.118 174.600 0.032 0.000 1.166 55 S CA -1.040 57.181 58.200 0.034 0.000 0.815 55 S CB 0.585 63.831 63.200 0.077 0.000 1.139 55 S HN 0.438 nan 8.310 nan 0.000 0.472 56 P HA 0.029 nan 4.420 nan 0.000 0.217 56 P C 0.375 177.685 177.300 0.018 0.000 1.151 56 P CA 1.105 64.218 63.100 0.021 0.000 0.849 56 P CB -0.220 31.494 31.700 0.022 0.000 0.787 60 A N 0.564 123.362 122.820 -0.037 0.000 1.927 60 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 60 A C 1.878 179.422 177.584 -0.065 0.000 1.185 60 A CA 2.120 54.119 52.037 -0.063 0.000 0.639 60 A CB -0.889 18.055 19.000 -0.095 0.000 0.820 60 A HN 0.634 nan 8.150 nan 0.000 0.451 61 I N -0.943 119.598 120.570 -0.049 0.000 2.286 61 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 61 I C 2.576 178.672 176.117 -0.036 0.000 1.115 61 I CA 1.429 62.706 61.300 -0.038 0.000 1.392 61 I CB -0.168 37.819 38.000 -0.023 0.000 1.065 61 I HN 0.353 nan 8.210 nan 0.000 0.418 62 A N 0.785 123.585 122.820 -0.034 0.000 1.898 62 A HA -0.076 4.242 4.320 -0.003 0.000 0.214 62 A C 2.197 179.757 177.584 -0.040 0.000 1.183 62 A CA 1.034 53.050 52.037 -0.034 0.000 0.622 62 A CB -0.691 18.289 19.000 -0.034 0.000 0.824 62 A HN 0.466 nan 8.150 nan 0.000 0.444 63 I N -0.793 119.754 120.570 -0.038 0.000 2.163 63 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 63 I C 2.728 178.803 176.117 -0.069 0.000 1.085 63 I CA 1.625 62.901 61.300 -0.040 0.000 1.347 63 I CB -0.322 37.662 38.000 -0.028 0.000 1.044 63 I HN 0.346 nan 8.210 nan 0.000 0.408 64 R N 0.883 121.338 120.500 -0.075 0.000 2.117 64 R HA -0.218 4.120 4.340 -0.003 0.000 0.243 64 R C 2.071 178.312 176.300 -0.098 0.000 1.143 64 R CA 1.725 57.771 56.100 -0.090 0.000 0.968 64 R CB -0.103 30.155 30.300 -0.070 0.000 0.863 64 R HN 0.471 nan 8.270 nan 0.000 0.444 65 E N -0.621 119.535 120.200 -0.074 0.000 2.152 65 E HA -0.122 4.226 4.350 -0.003 0.000 0.192 65 E C 1.954 178.498 176.600 -0.093 0.000 0.983 65 E CA 1.074 57.432 56.400 -0.070 0.000 0.818 65 E CB 0.170 29.843 29.700 -0.044 0.000 0.758 65 E HN 0.159 nan 8.360 nan 0.000 0.467 66 V N 0.909 120.770 119.914 -0.088 0.000 2.358 66 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 66 V C 2.322 178.295 176.094 -0.202 0.000 1.047 66 V CA 1.200 63.449 62.300 -0.085 0.000 1.035 66 V CB -0.220 31.584 31.823 -0.030 0.000 0.658 66 V HN 0.122 nan 8.190 nan 0.000 0.452 67 V N -0.188 119.571 119.914 -0.258 0.000 2.343 67 V HA -0.205 3.913 4.120 -0.003 0.000 0.247 67 V C 2.550 178.271 176.094 -0.621 0.000 1.051 67 V CA 1.812 63.819 62.300 -0.488 0.000 1.036 67 V CB -0.616 30.933 31.823 -0.458 0.000 0.654 67 V HN 0.573 nan 8.190 nan 0.000 0.451 68 E N -0.043 119.946 120.200 -0.351 0.000 2.106 68 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 68 E C 2.220 178.683 176.600 -0.228 0.000 0.984 68 E CA 1.226 57.490 56.400 -0.227 0.000 0.806 68 E CB -0.161 29.473 29.700 -0.111 0.000 0.750 68 E HN 0.761 nan 8.360 nan 0.000 0.458 69 E N 0.924 120.978 120.200 -0.244 0.000 2.110 69 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 69 E C 1.998 178.268 176.600 -0.551 0.000 0.988 69 E CA 1.017 57.269 56.400 -0.248 0.000 0.804 69 E CB 0.011 29.636 29.700 -0.125 0.000 0.745 69 E HN 0.148 nan 8.360 nan 0.000 0.458 70 A N 0.462 122.765 122.820 -0.861 0.000 1.873 70 A HA -0.156 4.162 4.320 -0.003 0.000 0.215 70 A C 2.024 179.128 177.584 -0.799 0.000 1.186 70 A CA 1.273 52.386 52.037 -1.541 0.000 0.616 70 A CB -1.020 17.279 19.000 -1.168 0.000 0.823 70 A HN 0.506 nan 8.150 nan 0.000 0.442 71 Y N -0.545 119.456 120.300 -0.498 0.000 2.242 71 Y HA -0.144 4.404 4.550 -0.003 0.000 0.291 71 Y C 2.964 178.717 175.900 -0.244 0.000 1.137 71 Y CA 0.278 58.191 58.100 -0.312 0.000 1.181 71 Y CB -0.139 38.190 38.460 -0.218 0.000 0.989 71 Y HN 0.410 nan 8.280 nan 0.000 0.527 72 A N 0.245 123.020 122.820 -0.075 0.000 1.930 72 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 72 A C 2.332 179.877 177.584 -0.065 0.000 1.175 72 A CA 1.557 53.555 52.037 -0.065 0.000 0.627 72 A CB -0.852 18.112 19.000 -0.060 0.000 0.815 72 A HN 0.405 nan 8.150 nan 0.000 0.443 73 A N -1.426 121.317 122.820 -0.128 0.000 2.016 73 A HA 0.096 4.415 4.320 -0.003 0.000 0.217 73 A C 0.896 178.501 177.584 0.034 0.000 1.162 73 A CA 1.504 53.542 52.037 0.001 0.000 0.662 73 A CB -0.004 19.101 19.000 0.174 0.000 0.812 73 A HN 0.361 nan 8.150 nan 0.000 0.450 74 D N -1.970 118.392 120.400 -0.065 0.000 2.517 74 D HA 0.319 4.957 4.640 -0.003 0.000 0.263 74 D C -2.372 173.911 176.300 -0.028 0.000 1.233 74 D CA -1.555 52.451 54.000 0.009 0.000 0.849 74 D CB 0.961 41.815 40.800 0.090 0.000 1.261 74 D HN -0.040 nan 8.370 nan 0.000 0.516 75 P HA -0.066 nan 4.420 nan 0.000 0.225 75 P C 0.420 177.665 177.300 -0.091 0.000 1.148 75 P CA 0.656 63.705 63.100 -0.085 0.000 0.779 75 P CB 0.406 32.067 31.700 -0.065 0.000 0.780 79 A N 0.749 123.508 122.820 -0.102 0.000 1.933 79 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 79 A C 2.246 179.834 177.584 0.005 0.000 1.175 79 A CA 2.555 54.571 52.037 -0.036 0.000 0.628 79 A CB -0.605 18.379 19.000 -0.026 0.000 0.814 79 A HN 0.418 nan 8.150 nan 0.000 0.444 80 S N 0.108 115.813 115.700 0.008 0.000 2.368 80 S HA -0.077 4.391 4.470 -0.003 0.000 0.225 80 S C 2.310 176.956 174.600 0.077 0.000 1.030 80 S CA 1.211 59.437 58.200 0.043 0.000 0.999 80 S CB -0.534 62.694 63.200 0.047 0.000 0.844 80 S HN 0.819 nan 8.310 nan 0.000 0.459 81 A N 1.824 124.689 122.820 0.075 0.000 1.908 81 A HA 0.013 4.331 4.320 -0.003 0.000 0.218 81 A C 2.381 180.125 177.584 0.266 0.000 1.181 81 A CA 1.849 54.002 52.037 0.193 0.000 0.627 81 A CB -1.217 17.883 19.000 0.166 0.000 0.818 81 A HN 0.527 nan 8.150 nan 0.000 0.445 82 A N -0.777 122.129 122.820 0.143 0.000 1.873 82 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 82 A C 2.342 180.003 177.584 0.129 0.000 1.193 82 A CA 1.849 53.960 52.037 0.124 0.000 0.629 82 A CB -1.475 17.566 19.000 0.069 0.000 0.826 82 A HN 0.637 nan 8.150 nan 0.000 0.447 83 C N -0.355 119.008 119.300 0.105 0.000 2.413 83 C HA -0.117 4.341 4.460 -0.003 0.000 0.277 83 C C 2.338 177.395 174.990 0.110 0.000 1.265 83 C CA 1.163 60.236 59.018 0.093 0.000 1.752 83 C CB -1.282 26.500 27.740 0.070 0.000 1.998 83 C HN 0.607 nan 8.230 nan 0.000 0.489 84 D N 0.620 121.118 120.400 0.164 0.000 2.144 84 D HA -0.035 4.603 4.640 -0.003 0.000 0.200 84 D C 1.933 178.346 176.300 0.187 0.000 0.978 84 D CA 0.947 55.075 54.000 0.213 0.000 0.833 84 D CB -0.363 40.630 40.800 0.323 0.000 0.961 84 D HN 0.470 nan 8.370 nan 0.000 0.470 85 I N 0.806 121.461 120.570 0.142 0.000 2.179 85 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 85 I C 2.571 178.674 176.117 -0.023 0.000 1.088 85 I CA 0.978 62.241 61.300 -0.062 0.000 1.357 85 I CB -0.131 37.843 38.000 -0.044 0.000 1.051 85 I HN -0.042 nan 8.210 nan 0.000 0.409 86 Q N 0.572 120.409 119.800 0.061 0.000 2.061 86 Q HA -0.221 4.117 4.340 -0.003 0.000 0.204 86 Q C 2.469 178.459 176.000 -0.016 0.000 0.984 86 Q CA 1.970 57.794 55.803 0.036 0.000 0.846 86 Q CB -0.411 28.384 28.738 0.096 0.000 0.902 86 Q HN 0.575 nan 8.270 nan 0.000 0.421 87 A N 0.330 123.159 122.820 0.014 0.000 1.903 87 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 87 A C 2.414 179.981 177.584 -0.028 0.000 1.191 87 A CA 2.087 54.127 52.037 0.004 0.000 0.638 87 A CB -0.909 18.108 19.000 0.028 0.000 0.823 87 A HN 0.242 nan 8.150 nan 0.000 0.451 88 V N -0.181 119.709 119.914 -0.041 0.000 2.270 88 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 88 V C 2.666 178.693 176.094 -0.112 0.000 1.043 88 V CA 2.271 64.526 62.300 -0.074 0.000 1.014 88 V CB -0.803 30.964 31.823 -0.093 0.000 0.645 88 V HN 0.688 nan 8.190 nan 0.000 0.447 89 R N 0.446 120.849 120.500 -0.161 0.000 2.091 89 R HA -0.201 4.137 4.340 -0.003 0.000 0.238 89 R C 2.408 178.606 176.300 -0.171 0.000 1.136 89 R CA 2.275 58.239 56.100 -0.226 0.000 0.959 89 R CB -0.461 29.583 30.300 -0.427 0.000 0.856 89 R HN 0.727 nan 8.270 nan 0.000 0.437 90 T N -2.161 112.317 114.554 -0.127 0.000 2.942 90 T HA 0.003 4.351 4.350 -0.003 0.000 0.265 90 T C 1.815 176.481 174.700 -0.056 0.000 1.062 90 T CA 0.704 62.755 62.100 -0.081 0.000 1.139 90 T CB -0.093 68.745 68.868 -0.050 0.000 0.883 90 T HN 0.329 nan 8.240 nan 0.000 0.468 91 R N 0.902 121.371 120.500 -0.052 0.000 2.223 91 R HA 0.238 4.576 4.340 -0.003 0.000 0.198 91 R C 0.080 176.356 176.300 -0.041 0.000 0.984 91 R CA 0.415 56.494 56.100 -0.036 0.000 1.018 91 R CB 0.124 30.409 30.300 -0.026 0.000 0.945 91 R HN 0.313 nan 8.270 nan 0.000 0.479 92 D N 1.231 121.596 120.400 -0.060 0.000 2.427 92 D HA 0.125 4.763 4.640 -0.003 0.000 0.226 92 D C -1.731 174.533 176.300 -0.059 0.000 1.076 92 D CA -2.668 51.294 54.000 -0.064 0.000 0.849 92 D CB 1.676 42.421 40.800 -0.091 0.000 1.052 92 D HN -0.137 nan 8.370 nan 0.000 0.515 93 P HA -0.039 nan 4.420 nan 0.000 0.226 93 P C 0.933 178.214 177.300 -0.031 0.000 1.153 93 P CA 0.397 63.478 63.100 -0.033 0.000 0.777 93 P CB 0.218 31.908 31.700 -0.017 0.000 0.794 94 A N -0.329 122.473 122.820 -0.030 0.000 2.172 94 A HA 0.072 4.390 4.320 -0.003 0.000 0.216 94 A C 1.066 178.628 177.584 -0.036 0.000 1.154 94 A CA 0.710 52.733 52.037 -0.024 0.000 0.701 94 A CB -0.597 18.394 19.000 -0.015 0.000 0.789 94 A HN 0.113 nan 8.150 nan 0.000 0.465 95 V N 1.473 121.352 119.914 -0.058 0.000 2.409 95 V HA 0.302 4.420 4.120 -0.003 0.000 0.291 95 V C -0.362 175.675 176.094 -0.095 0.000 1.020 95 V CA -0.169 62.087 62.300 -0.073 0.000 0.848 95 V CB 1.614 33.378 31.823 -0.098 0.000 0.990 95 V HN 0.587 nan 8.190 nan 0.000 0.430 96 D N 2.374 122.722 120.400 -0.087 0.000 2.513 96 D HA 0.183 4.821 4.640 -0.003 0.000 0.222 96 D C 0.098 176.320 176.300 -0.130 0.000 1.210 96 D CA -0.206 53.731 54.000 -0.104 0.000 0.825 96 D CB 0.538 41.300 40.800 -0.063 0.000 1.037 96 D HN 0.471 nan 8.370 nan 0.000 0.506 97 K N -0.260 120.054 120.400 -0.143 0.000 2.464 97 K HA 0.258 4.576 4.320 -0.003 0.000 0.253 97 K C -0.374 176.119 176.600 -0.177 0.000 0.933 97 K CA -0.822 55.389 56.287 -0.126 0.000 0.801 97 K CB 1.814 34.289 32.500 -0.041 0.000 1.271 97 K HN -0.265 nan 8.250 nan 0.000 0.430 98 Y N 0.588 120.828 120.300 -0.100 0.000 2.274 98 Y HA -0.260 4.287 4.550 -0.004 0.000 0.290 98 Y C 2.570 178.379 175.900 -0.152 0.000 1.145 98 Y CA 1.944 59.971 58.100 -0.121 0.000 1.203 98 Y CB -0.044 38.351 38.460 -0.107 0.000 0.984 98 Y HN 0.666 nan 8.280 nan 0.000 0.533 99 S N -1.888 113.820 115.700 0.013 0.000 2.453 99 S HA -0.129 4.339 4.470 -0.003 0.000 0.231 99 S C 1.859 176.398 174.600 -0.102 0.000 1.005 99 S CA 1.224 59.389 58.200 -0.058 0.000 0.949 99 S CB -0.790 62.361 63.200 -0.082 0.000 0.774 99 S HN 0.362 nan 8.310 nan 0.000 0.510 100 T N 3.684 118.196 114.554 -0.070 0.000 2.708 100 T HA 0.013 4.361 4.350 -0.003 0.000 0.266 100 T C -0.694 173.947 174.700 -0.098 0.000 1.037 100 T CA 1.549 63.645 62.100 -0.006 0.000 1.146 100 T CB -1.328 67.571 68.868 0.051 0.000 0.865 100 T HN 0.419 nan 8.240 nan 0.000 0.435 101 P HA -0.051 nan 4.420 nan 0.000 0.214 101 P C 1.696 178.687 177.300 -0.516 0.000 1.163 101 P CA 0.682 63.515 63.100 -0.445 0.000 0.883 101 P CB -0.247 31.022 31.700 -0.719 0.000 0.788 102 L N -1.055 119.867 121.223 -0.501 0.000 2.043 102 L HA -0.153 4.185 4.340 -0.003 0.000 0.212 102 L C 2.355 179.335 176.870 0.183 0.000 1.075 102 L CA 1.822 56.611 54.840 -0.085 0.000 0.752 102 L CB -1.423 40.623 42.059 -0.022 0.000 0.891 102 L HN -0.124 nan 8.230 nan 0.000 0.432 103 L N -2.818 118.370 121.223 -0.058 0.000 2.162 103 L HA -0.131 4.207 4.340 -0.003 0.000 0.205 103 L C 1.505 178.385 176.870 0.017 0.000 1.086 103 L CA 0.755 55.471 54.840 -0.207 0.000 0.778 103 L CB -0.184 41.358 42.059 -0.862 0.000 0.928 103 L HN 0.269 nan 8.230 nan 0.000 0.446 104 Y N -1.999 118.461 120.300 0.266 0.000 2.476 104 Y HA 0.312 4.859 4.550 -0.004 0.000 0.274 104 Y C 0.493 176.405 175.900 0.020 0.000 1.120 104 Y CA -1.062 57.166 58.100 0.214 0.000 1.214 104 Y CB 0.284 38.827 38.460 0.139 0.000 1.285 104 Y HN -0.180 nan 8.280 nan 0.000 0.520 105 L N 3.180 124.331 121.223 -0.120 0.000 2.261 105 L HA 0.274 4.612 4.340 -0.003 0.000 0.289 105 L C 1.368 178.016 176.870 -0.370 0.000 1.059 105 L CA -0.323 54.427 54.840 -0.150 0.000 0.816 105 L CB 1.302 43.297 42.059 -0.107 0.000 1.191 105 L HN 0.178 nan 8.230 nan 0.000 0.431 106 K N 2.072 122.366 120.400 -0.177 0.000 2.209 106 K HA -0.087 4.231 4.320 -0.003 0.000 0.204 106 K C 1.602 178.045 176.600 -0.261 0.000 1.048 106 K CA 1.297 57.428 56.287 -0.261 0.000 0.940 106 K CB -0.144 32.350 32.500 -0.010 0.000 0.729 106 K HN 0.701 nan 8.250 nan 0.000 0.451 107 G N 1.089 109.820 108.800 -0.116 0.000 2.422 107 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.218 107 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.218 107 G C 1.254 176.108 174.900 -0.077 0.000 1.146 107 G CA 0.542 45.602 45.100 -0.065 0.000 0.769 107 G HN 0.396 nan 8.290 nan 0.000 0.547 108 F N 1.235 121.057 119.950 -0.213 0.000 2.113 108 F HA 0.006 4.531 4.527 -0.002 0.000 0.297 108 F C 2.619 178.345 175.800 -0.123 0.000 1.103 108 F CA 1.827 59.726 58.000 -0.169 0.000 1.248 108 F CB -0.441 38.434 39.000 -0.208 0.000 0.999 108 F HN 0.323 nan 8.300 nan 0.000 0.475 109 H N -0.552 118.396 119.070 -0.203 0.000 2.352 109 H HA -0.098 4.456 4.556 -0.004 0.000 0.299 109 H C 2.359 177.484 175.328 -0.338 0.000 1.097 109 H CA 0.890 56.718 56.048 -0.366 0.000 1.311 109 H CB -0.307 29.062 29.762 -0.656 0.000 1.377 109 H HN 0.391 nan 8.280 nan 0.000 0.504 110 A N 0.925 123.631 122.820 -0.190 0.000 1.898 110 A HA -0.122 4.196 4.320 -0.003 0.000 0.216 110 A C 2.222 179.833 177.584 0.045 0.000 1.181 110 A CA 0.988 53.052 52.037 0.045 0.000 0.620 110 A CB -0.543 18.513 19.000 0.094 0.000 0.819 110 A HN 0.260 nan 8.150 nan 0.000 0.442 111 L N -0.279 120.908 121.223 -0.061 0.000 2.012 111 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 111 L C 2.429 179.313 176.870 0.024 0.000 1.073 111 L CA 2.190 57.012 54.840 -0.030 0.000 0.748 111 L CB -0.691 41.289 42.059 -0.132 0.000 0.891 111 L HN 0.385 nan 8.230 nan 0.000 0.431 112 Q N -0.760 118.939 119.800 -0.169 0.000 2.172 112 Q HA 0.031 4.369 4.340 -0.003 0.000 0.200 112 Q C 2.326 178.335 176.000 0.014 0.000 0.964 112 Q CA 1.356 57.099 55.803 -0.100 0.000 0.855 112 Q CB -0.850 27.756 28.738 -0.220 0.000 0.918 112 Q HN 0.590 nan 8.270 nan 0.000 0.444 113 A N 0.647 123.498 122.820 0.052 0.000 1.908 113 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 113 A C 2.038 179.677 177.584 0.092 0.000 1.181 113 A CA 1.587 53.683 52.037 0.098 0.000 0.627 113 A CB -0.970 18.143 19.000 0.188 0.000 0.818 113 A HN 0.464 nan 8.150 nan 0.000 0.445 114 Y N 0.571 120.893 120.300 0.037 0.000 2.207 114 Y HA -0.213 4.335 4.550 -0.004 0.000 0.287 114 Y C 2.332 178.284 175.900 0.087 0.000 1.156 114 Y CA 1.972 60.095 58.100 0.038 0.000 1.182 114 Y CB -0.327 38.130 38.460 -0.006 0.000 0.979 114 Y HN 0.240 nan 8.280 nan 0.000 0.521 115 R N 0.005 120.289 120.500 -0.360 0.000 2.081 115 R HA -0.148 4.190 4.340 -0.003 0.000 0.235 115 R C 2.069 178.292 176.300 -0.129 0.000 1.131 115 R CA 1.689 57.578 56.100 -0.351 0.000 0.960 115 R CB -0.356 29.931 30.300 -0.022 0.000 0.856 115 R HN 0.372 nan 8.270 nan 0.000 0.436 116 I N 0.094 120.635 120.570 -0.047 0.000 2.179 116 I HA -0.141 4.027 4.170 -0.003 0.000 0.242 116 I C 2.494 178.672 176.117 0.101 0.000 1.088 116 I CA 1.625 62.943 61.300 0.029 0.000 1.357 116 I CB -1.782 36.200 38.000 -0.030 0.000 1.051 116 I HN 0.257 nan 8.210 nan 0.000 0.409 117 G N -0.335 108.477 108.800 0.020 0.000 2.422 117 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.218 117 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.218 117 G C 1.671 176.613 174.900 0.070 0.000 1.146 117 G CA 1.168 46.301 45.100 0.055 0.000 0.769 117 G HN 0.437 nan 8.290 nan 0.000 0.547 118 H N -1.294 117.661 119.070 -0.191 0.000 2.357 118 H HA -0.085 4.469 4.556 -0.003 0.000 0.301 118 H C 2.128 177.497 175.328 0.068 0.000 1.082 118 H CA 1.773 57.742 56.048 -0.132 0.000 1.342 118 H CB -0.302 29.200 29.762 -0.434 0.000 1.389 118 H HN 0.440 nan 8.280 nan 0.000 0.511 119 W N 0.844 122.121 121.300 -0.038 0.000 2.355 119 W HA -0.185 4.474 4.660 -0.002 0.000 0.309 119 W C 1.825 178.325 176.519 -0.032 0.000 1.206 119 W CA 1.916 59.239 57.345 -0.036 0.000 1.284 119 W CB -0.537 28.916 29.460 -0.011 0.000 1.145 119 W HN 0.234 nan 8.180 nan 0.000 0.502 120 L N -0.359 120.925 121.223 0.101 0.000 2.017 120 L HA -0.264 4.074 4.340 -0.003 0.000 0.208 120 L C 2.558 179.350 176.870 -0.130 0.000 1.073 120 L CA 1.747 56.546 54.840 -0.068 0.000 0.745 120 L CB -1.357 40.772 42.059 0.117 0.000 0.894 120 L HN 0.268 nan 8.230 nan 0.000 0.432 121 W N 1.643 122.820 121.300 -0.205 0.000 2.318 121 W HA -0.244 4.414 4.660 -0.003 0.000 0.313 121 W C 2.034 178.390 176.519 -0.272 0.000 1.221 121 W CA 1.797 59.022 57.345 -0.200 0.000 1.266 121 W CB -0.304 29.066 29.460 -0.151 0.000 1.150 121 W HN 0.294 nan 8.180 nan 0.000 0.496 122 N N 0.305 118.891 118.700 -0.189 0.000 2.459 122 N HA -0.126 4.612 4.740 -0.003 0.000 0.181 122 N C 1.416 176.688 175.510 -0.397 0.000 1.046 122 N CA 1.016 53.895 53.050 -0.285 0.000 0.904 122 N CB -0.494 37.827 38.487 -0.277 0.000 0.964 122 N HN 0.279 nan 8.380 nan 0.000 0.444 123 Q N -0.493 118.986 119.800 -0.535 0.000 2.444 123 Q HA 0.184 4.522 4.340 -0.003 0.000 0.206 123 Q C 1.151 176.932 176.000 -0.366 0.000 0.948 123 Q CA 0.340 55.827 55.803 -0.526 0.000 0.946 123 Q CB 0.023 28.298 28.738 -0.772 0.000 1.027 123 Q HN 0.424 nan 8.270 nan 0.000 0.513 124 G N 1.315 109.892 108.800 -0.371 0.000 2.175 124 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.244 124 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.244 124 G C 0.294 175.018 174.900 -0.294 0.000 0.982 124 G CA -0.085 44.809 45.100 -0.343 0.000 0.641 124 G HN 0.330 nan 8.290 nan 0.000 0.527 125 R N 0.618 120.967 120.500 -0.252 0.000 4.496 125 R HA 0.324 4.662 4.340 -0.003 0.000 0.211 125 R C 1.828 178.068 176.300 -0.101 0.000 1.738 125 R CA -0.391 55.617 56.100 -0.153 0.000 1.528 125 R CB 0.014 30.249 30.300 -0.108 0.000 1.414 125 R HN 0.345 nan 8.270 nan 0.000 0.812 126 R N 0.385 120.778 120.500 -0.178 0.000 2.119 126 R HA -0.032 4.306 4.340 -0.003 0.000 0.222 126 R C 1.980 178.321 176.300 0.067 0.000 1.088 126 R CA 1.232 57.256 56.100 -0.126 0.000 0.984 126 R CB -0.016 29.979 30.300 -0.508 0.000 0.884 126 R HN 0.327 nan 8.270 nan 0.000 0.447 127 A N 1.493 124.322 122.820 0.015 0.000 1.898 127 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 127 A C 2.085 179.733 177.584 0.107 0.000 1.181 127 A CA 0.923 52.996 52.037 0.060 0.000 0.620 127 A CB -0.379 18.628 19.000 0.012 0.000 0.819 127 A HN 0.196 nan 8.150 nan 0.000 0.442 128 L N -0.182 121.083 121.223 0.070 0.000 2.046 128 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 128 L C 2.678 179.660 176.870 0.185 0.000 1.077 128 L CA 2.105 57.005 54.840 0.101 0.000 0.747 128 L CB -0.808 41.276 42.059 0.041 0.000 0.896 128 L HN 0.344 nan 8.230 nan 0.000 0.432 129 A N -0.322 122.598 122.820 0.166 0.000 1.908 129 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 129 A C 2.166 179.833 177.584 0.138 0.000 1.181 129 A CA 1.995 54.140 52.037 0.179 0.000 0.627 129 A CB -0.746 18.421 19.000 0.279 0.000 0.818 129 A HN 0.430 nan 8.150 nan 0.000 0.445 130 I N -1.586 119.081 120.570 0.161 0.000 2.353 130 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 130 I C 2.312 178.476 176.117 0.079 0.000 1.119 130 I CA 1.083 62.434 61.300 0.085 0.000 1.417 130 I CB -1.337 36.744 38.000 0.135 0.000 1.078 130 I HN 0.473 nan 8.210 nan 0.000 0.421 131 F N 1.972 121.935 119.950 0.021 0.000 2.095 131 F HA -0.229 4.296 4.527 -0.004 0.000 0.298 131 F C 2.332 178.134 175.800 0.002 0.000 1.104 131 F CA 1.779 59.784 58.000 0.009 0.000 1.232 131 F CB -0.337 38.668 39.000 0.008 0.000 0.987 131 F HN -0.083 nan 8.300 nan 0.000 0.475 132 L N 0.129 121.415 121.223 0.105 0.000 2.093 132 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 132 L C 2.645 179.472 176.870 -0.071 0.000 1.085 132 L CA 1.612 56.453 54.840 0.001 0.000 0.755 132 L CB -1.033 41.099 42.059 0.121 0.000 0.904 132 L HN 0.320 nan 8.230 nan 0.000 0.435 133 Q N 0.555 120.330 119.800 -0.042 0.000 2.077 133 Q HA -0.260 4.078 4.340 -0.003 0.000 0.206 133 Q C 1.789 177.736 176.000 -0.087 0.000 0.989 133 Q CA 2.028 57.802 55.803 -0.049 0.000 0.853 133 Q CB -0.037 28.651 28.738 -0.084 0.000 0.907 133 Q HN 0.549 nan 8.270 nan 0.000 0.418 134 N N -0.237 118.371 118.700 -0.153 0.000 2.415 134 N HA -0.112 4.626 4.740 -0.003 0.000 0.176 134 N C 1.720 177.091 175.510 -0.231 0.000 1.042 134 N CA 0.889 53.841 53.050 -0.164 0.000 0.902 134 N CB 0.036 38.435 38.487 -0.147 0.000 0.986 134 N HN 0.350 nan 8.380 nan 0.000 0.447 135 Q N 1.217 120.805 119.800 -0.354 0.000 2.046 135 Q HA -0.036 4.302 4.340 -0.003 0.000 0.200 135 Q C 1.871 177.720 176.000 -0.250 0.000 0.975 135 Q CA 1.303 56.897 55.803 -0.349 0.000 0.836 135 Q CB -0.067 28.402 28.738 -0.449 0.000 0.896 135 Q HN -0.015 nan 8.270 nan 0.000 0.428 136 V N 0.384 120.198 119.914 -0.168 0.000 2.392 136 V HA -0.259 3.859 4.120 -0.003 0.000 0.249 136 V C 2.391 178.459 176.094 -0.043 0.000 1.059 136 V CA 1.851 64.102 62.300 -0.082 0.000 1.051 136 V CB -0.851 31.029 31.823 0.095 0.000 0.658 136 V HN 0.505 nan 8.190 nan 0.000 0.455 137 S N -0.543 115.130 115.700 -0.045 0.000 2.368 137 S HA -0.171 4.297 4.470 -0.003 0.000 0.225 137 S C 1.973 176.547 174.600 -0.043 0.000 1.030 137 S CA 1.908 60.096 58.200 -0.021 0.000 0.999 137 S CB -0.163 63.020 63.200 -0.028 0.000 0.844 137 S HN 0.335 nan 8.310 nan 0.000 0.459 138 V N 0.879 120.734 119.914 -0.098 0.000 2.358 138 V HA -0.088 4.030 4.120 -0.003 0.000 0.246 138 V C 2.565 178.587 176.094 -0.121 0.000 1.047 138 V CA 2.226 64.467 62.300 -0.099 0.000 1.035 138 V CB -0.911 30.840 31.823 -0.119 0.000 0.658 138 V HN 0.555 nan 8.190 nan 0.000 0.452 139 T N -1.044 113.368 114.554 -0.236 0.000 2.976 139 T HA 0.110 4.458 4.350 -0.003 0.000 0.257 139 T C 1.237 175.748 174.700 -0.315 0.000 1.051 139 T CA 1.006 62.877 62.100 -0.381 0.000 1.141 139 T CB -0.107 68.323 68.868 -0.730 0.000 0.881 139 T HN 0.469 nan 8.240 nan 0.000 0.461 140 F N 0.469 120.442 119.950 0.039 0.000 2.706 140 F HA 0.271 4.797 4.527 -0.003 0.000 0.313 140 F C 0.546 176.375 175.800 0.048 0.000 1.096 140 F CA -0.772 57.266 58.000 0.064 0.000 1.219 140 F CB 0.196 39.248 39.000 0.087 0.000 1.051 140 F HN -0.083 nan 8.300 nan 0.000 0.568 141 Q N 0.049 119.945 119.800 0.160 0.000 2.494 141 Q HA -0.157 4.181 4.340 -0.003 0.000 0.266 141 Q C -0.937 175.123 176.000 0.099 0.000 1.053 141 Q CA 0.425 56.288 55.803 0.100 0.000 1.029 141 Q CB -2.063 26.730 28.738 0.092 0.000 1.423 141 Q HN 0.226 nan 8.270 nan 0.000 0.516 142 V N 0.643 120.631 119.914 0.124 0.000 2.487 142 V HA 0.475 4.593 4.120 -0.003 0.000 0.298 142 V C -0.354 175.780 176.094 0.066 0.000 1.028 142 V CA -0.662 61.693 62.300 0.092 0.000 0.860 142 V CB 2.033 33.923 31.823 0.113 0.000 0.991 142 V HN 0.154 nan 8.190 nan 0.000 0.427 143 D N 5.297 125.716 120.400 0.031 0.000 2.462 143 D HA 0.453 5.091 4.640 -0.003 0.000 0.249 143 D C -0.739 175.560 176.300 -0.000 0.000 1.117 143 D CA -0.138 53.871 54.000 0.016 0.000 0.900 143 D CB 0.775 41.581 40.800 0.010 0.000 1.039 143 D HN 0.420 nan 8.370 nan 0.000 0.516 144 I N 3.275 123.848 120.570 0.006 0.000 2.378 144 I HA 0.160 4.328 4.170 -0.003 0.000 0.291 144 I C 0.407 176.538 176.117 0.023 0.000 0.992 144 I CA -0.979 60.309 61.300 -0.020 0.000 1.154 144 I CB 1.673 39.633 38.000 -0.066 0.000 1.315 144 I HN 0.318 nan 8.210 nan 0.000 0.448 145 H N 8.831 127.832 119.070 -0.114 0.000 2.683 145 H HA 0.176 4.730 4.556 -0.003 0.000 0.339 145 H C -1.821 173.435 175.328 -0.120 0.000 1.081 145 H CA -1.609 54.346 56.048 -0.155 0.000 1.432 145 H CB 1.835 31.447 29.762 -0.250 0.000 1.462 145 H HN 0.369 nan 8.280 nan 0.000 0.557 146 P HA -0.066 nan 4.420 nan 0.000 0.226 146 P C 0.795 178.004 177.300 -0.153 0.000 1.153 146 P CA 0.990 64.003 63.100 -0.144 0.000 0.777 146 P CB 0.115 31.675 31.700 -0.233 0.000 0.794 147 A N -0.059 122.528 122.820 -0.388 0.000 2.169 147 A HA 0.350 4.668 4.320 -0.003 0.000 0.212 147 A C 1.389 179.014 177.584 0.068 0.000 1.153 147 A CA 0.292 52.117 52.037 -0.352 0.000 0.756 147 A CB -0.951 17.735 19.000 -0.523 0.000 0.813 147 A HN 0.265 nan 8.150 nan 0.000 0.471 148 A N 0.517 123.387 122.820 0.083 0.000 2.561 148 A HA 0.328 4.646 4.320 -0.003 0.000 0.234 148 A C 0.201 177.797 177.584 0.019 0.000 1.055 148 A CA 0.294 52.323 52.037 -0.012 0.000 0.756 148 A CB -0.045 18.865 19.000 -0.150 0.000 0.986 148 A HN 0.431 nan 8.150 nan 0.000 0.505 149 K N 1.956 122.329 120.400 -0.045 0.000 2.334 149 K HA 0.542 4.860 4.320 -0.003 0.000 0.265 149 K C -1.247 175.287 176.600 -0.110 0.000 1.039 149 K CA 0.218 56.463 56.287 -0.070 0.000 0.920 149 K CB 1.106 33.626 32.500 0.033 0.000 1.160 149 K HN 0.613 nan 8.250 nan 0.000 0.451 150 I N 1.853 122.347 120.570 -0.128 0.000 2.465 150 I HA 0.284 4.452 4.170 -0.003 0.000 0.291 150 I C 0.789 176.892 176.117 -0.023 0.000 1.014 150 I CA -0.712 60.500 61.300 -0.146 0.000 1.093 150 I CB 2.028 39.781 38.000 -0.412 0.000 1.267 150 I HN 0.668 nan 8.210 nan 0.000 0.431 151 G N 5.443 114.230 108.800 -0.021 0.000 2.666 151 G HA2 0.541 4.499 3.960 -0.003 0.000 0.207 151 G HA3 0.541 4.499 3.960 -0.003 0.000 0.207 151 G C -0.342 174.573 174.900 0.025 0.000 1.481 151 G CA -0.456 44.653 45.100 0.014 0.000 1.071 151 G HN 0.715 nan 8.290 nan 0.000 0.572 152 R N -3.075 117.442 120.500 0.029 0.000 2.888 152 R HA 0.602 4.940 4.340 -0.003 0.000 0.266 152 R C 0.279 176.601 176.300 0.036 0.000 1.020 152 R CA -0.311 55.813 56.100 0.040 0.000 0.963 152 R CB 1.211 31.539 30.300 0.047 0.000 1.197 152 R HN 1.611 nan 8.270 nan 0.000 0.481 153 G N 1.123 109.953 108.800 0.050 0.000 2.225 153 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.264 153 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.264 153 G C -0.135 174.786 174.900 0.034 0.000 1.060 153 G CA 0.289 45.417 45.100 0.045 0.000 0.833 153 G HN 0.375 nan 8.290 nan 0.000 0.498 157 D N 2.492 122.870 120.400 -0.037 0.000 2.351 157 D HA 0.277 4.915 4.640 -0.003 0.000 0.251 157 D C 1.133 177.398 176.300 -0.059 0.000 1.137 157 D CA 1.043 54.965 54.000 -0.129 0.000 0.879 157 D CB 0.622 41.336 40.800 -0.144 0.000 1.181 157 D HN 0.526 nan 8.370 nan 0.000 0.448 158 H N 3.427 122.501 119.070 0.006 0.000 4.955 158 H HA -0.390 4.164 4.556 -0.003 0.000 0.059 158 H C 1.393 176.733 175.328 0.020 0.000 0.580 158 H CA 2.482 58.537 56.048 0.013 0.000 0.969 158 H CB -1.568 28.200 29.762 0.011 0.000 0.469 158 H HN 0.756 nan 8.280 nan 0.000 0.792 159 A N -0.594 122.315 122.820 0.147 0.000 3.891 159 A HA -0.253 4.065 4.320 -0.003 0.000 0.247 159 A C 1.205 178.838 177.584 0.081 0.000 0.892 159 A CA 2.838 54.923 52.037 0.081 0.000 1.522 159 A CB -2.461 16.570 19.000 0.052 0.000 0.963 159 A HN 1.349 nan 8.150 nan 0.000 0.773 160 T N -0.508 114.103 114.554 0.094 0.000 2.908 160 T HA 0.519 4.867 4.350 -0.003 0.000 0.301 160 T C 1.814 176.546 174.700 0.054 0.000 1.019 160 T CA 2.223 64.369 62.100 0.077 0.000 1.152 160 T CB 0.429 69.342 68.868 0.074 0.000 0.966 160 T HN 2.475 nan 8.240 nan 0.000 0.540 161 G N 3.982 112.810 108.800 0.047 0.000 2.176 161 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.253 161 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.253 161 G C 0.290 175.205 174.900 0.025 0.000 0.979 161 G CA 0.057 45.177 45.100 0.032 0.000 0.641 161 G HN 0.901 nan 8.290 nan 0.000 0.530 162 I N 1.085 121.671 120.570 0.028 0.000 2.683 162 I HA 0.310 4.478 4.170 -0.003 0.000 0.286 162 I C 0.433 176.553 176.117 0.005 0.000 1.175 162 I CA 0.150 61.457 61.300 0.012 0.000 1.429 162 I CB 1.078 39.082 38.000 0.006 0.000 1.371 162 I HN -0.073 nan 8.210 nan 0.000 0.569 163 V N 7.473 127.384 119.914 -0.006 0.000 2.525 163 V HA 0.384 4.502 4.120 -0.003 0.000 0.299 163 V C -0.334 175.740 176.094 -0.034 0.000 1.034 163 V CA -0.605 61.688 62.300 -0.011 0.000 0.863 163 V CB 2.019 33.844 31.823 0.004 0.000 0.999 163 V HN 0.379 nan 8.190 nan 0.000 0.423 164 V N 3.934 123.809 119.914 -0.064 0.000 2.483 164 V HA 0.740 4.858 4.120 -0.003 0.000 0.297 164 V C 0.722 176.711 176.094 -0.176 0.000 1.027 164 V CA -0.233 61.997 62.300 -0.117 0.000 0.855 164 V CB 1.695 33.424 31.823 -0.157 0.000 0.995 164 V HN 0.931 nan 8.190 nan 0.000 0.424 165 G N 1.960 110.563 108.800 -0.327 0.000 2.557 165 G HA2 0.335 4.293 3.960 -0.003 0.000 0.292 165 G HA3 0.335 4.293 3.960 -0.003 0.000 0.292 165 G C 0.644 175.007 174.900 -0.895 0.000 1.237 165 G CA 0.001 44.668 45.100 -0.721 0.000 0.978 165 G HN 0.781 nan 8.290 nan 0.000 0.498 166 E N -1.297 118.267 120.200 -1.060 0.000 2.058 166 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 166 E C 2.063 178.400 176.600 -0.439 0.000 0.997 166 E CA 1.826 57.676 56.400 -0.916 0.000 0.801 166 E CB -0.096 29.063 29.700 -0.903 0.000 0.746 166 E HN 0.487 nan 8.360 nan 0.000 0.450 167 T N -1.876 112.537 114.554 -0.234 0.000 3.186 167 T HA 0.557 4.905 4.350 -0.003 0.000 0.257 167 T C 0.196 174.904 174.700 0.014 0.000 1.029 167 T CA -0.040 62.067 62.100 0.012 0.000 0.916 167 T CB 0.672 69.632 68.868 0.154 0.000 1.041 167 T HN 0.263 nan 8.240 nan 0.000 0.562 168 A N 0.960 123.717 122.820 -0.104 0.000 2.386 168 A HA 0.657 4.975 4.320 -0.003 0.000 0.248 168 A C -0.099 177.452 177.584 -0.055 0.000 1.082 168 A CA -0.454 51.551 52.037 -0.054 0.000 0.789 168 A CB 0.547 19.478 19.000 -0.115 0.000 1.025 168 A HN 0.416 nan 8.150 nan 0.000 0.490 169 V N 2.307 122.198 119.914 -0.039 0.000 2.588 169 V HA 0.450 4.568 4.120 -0.003 0.000 0.304 169 V C -0.566 175.494 176.094 -0.057 0.000 1.042 169 V CA -0.146 62.129 62.300 -0.041 0.000 0.877 169 V CB 1.554 33.370 31.823 -0.012 0.000 0.996 169 V HN 0.708 nan 8.190 nan 0.000 0.425 170 I N 3.869 124.393 120.570 -0.077 0.000 2.439 170 I HA 0.445 4.613 4.170 -0.003 0.000 0.285 170 I C 0.267 176.352 176.117 -0.053 0.000 1.021 170 I CA -0.386 60.870 61.300 -0.074 0.000 1.091 170 I CB 1.891 39.825 38.000 -0.109 0.000 1.242 170 I HN 0.619 nan 8.210 nan 0.000 0.439 171 E N 3.985 124.164 120.200 -0.034 0.000 2.602 171 E HA 0.272 4.620 4.350 -0.003 0.000 0.255 171 E C -0.358 176.233 176.600 -0.014 0.000 1.268 171 E CA -0.894 55.496 56.400 -0.018 0.000 1.007 171 E CB 0.666 30.359 29.700 -0.012 0.000 1.208 171 E HN 0.423 nan 8.360 nan 0.000 0.584 172 N N 1.738 120.438 118.700 -0.001 0.000 2.344 172 N HA -0.046 4.693 4.740 -0.003 0.000 0.236 172 N C -0.806 174.706 175.510 0.003 0.000 1.279 172 N CA 0.490 53.544 53.050 0.006 0.000 0.882 172 N CB 0.033 38.529 38.487 0.016 0.000 1.110 172 N HN 0.366 nan 8.380 nan 0.000 0.436 173 D N -0.892 119.513 120.400 0.008 0.000 2.737 173 D HA -0.143 4.495 4.640 -0.003 0.000 0.238 173 D C -1.091 175.209 176.300 0.000 0.000 1.157 173 D CA 0.541 54.547 54.000 0.009 0.000 0.694 173 D CB -0.980 39.829 40.800 0.014 0.000 1.021 173 D HN 0.069 nan 8.370 nan 0.000 0.420 174 V N 0.294 120.205 119.914 -0.007 0.000 2.628 174 V HA 0.580 4.698 4.120 -0.003 0.000 0.306 174 V C 0.383 176.470 176.094 -0.012 0.000 1.045 174 V CA -0.542 61.749 62.300 -0.015 0.000 0.905 174 V CB 2.448 34.254 31.823 -0.028 0.000 0.997 174 V HN 0.164 nan 8.190 nan 0.000 0.436 175 S N 4.904 120.597 115.700 -0.011 0.000 2.519 175 S HA 0.751 5.219 4.470 -0.003 0.000 0.309 175 S C -0.680 173.914 174.600 -0.010 0.000 1.100 175 S CA -0.377 57.818 58.200 -0.008 0.000 1.059 175 S CB 1.059 64.258 63.200 -0.003 0.000 1.008 175 S HN 0.514 nan 8.310 nan 0.000 0.478 176 I N 3.305 123.869 120.570 -0.010 0.000 2.582 176 I HA 0.415 4.583 4.170 -0.003 0.000 0.292 176 I C -1.007 175.115 176.117 0.008 0.000 1.066 176 I CA -0.722 60.574 61.300 -0.008 0.000 1.053 176 I CB 1.734 39.721 38.000 -0.022 0.000 1.241 176 I HN 0.358 nan 8.210 nan 0.000 0.421 177 L N 4.149 125.386 121.223 0.023 0.000 2.397 177 L HA 0.347 4.685 4.340 -0.003 0.000 0.266 177 L C 0.165 177.067 176.870 0.054 0.000 1.040 177 L CA -0.460 54.413 54.840 0.054 0.000 0.800 177 L CB 0.574 42.674 42.059 0.068 0.000 1.324 177 L HN 0.546 nan 8.230 nan 0.000 0.469 178 Q N -0.001 119.849 119.800 0.085 0.000 2.326 178 Q HA -0.042 4.296 4.340 -0.003 0.000 0.314 178 Q C 0.045 176.065 176.000 0.034 0.000 1.091 178 Q CA 0.819 56.661 55.803 0.065 0.000 0.974 178 Q CB 0.117 28.893 28.738 0.065 0.000 1.220 178 Q HN 0.660 nan 8.270 nan 0.000 0.398 179 S N -0.617 115.099 115.700 0.028 0.000 3.586 179 S HA -0.113 4.355 4.470 -0.003 0.000 0.309 179 S C -0.002 174.604 174.600 0.010 0.000 1.195 179 S CA 0.677 58.887 58.200 0.017 0.000 0.895 179 S CB -1.705 61.503 63.200 0.013 0.000 0.983 179 S HN 0.563 nan 8.310 nan 0.000 0.563 180 V N 1.979 121.898 119.914 0.008 0.000 2.461 180 V HA 0.381 4.499 4.120 -0.003 0.000 0.275 180 V C 0.800 176.891 176.094 -0.005 0.000 1.047 180 V CA 0.116 62.415 62.300 -0.002 0.000 0.955 180 V CB 1.649 33.468 31.823 -0.007 0.000 0.988 180 V HN 0.393 nan 8.190 nan 0.000 0.471 181 T N 6.989 121.540 114.554 -0.004 0.000 2.771 181 T HA 0.520 4.868 4.350 -0.003 0.000 0.281 181 T C -0.145 174.554 174.700 -0.001 0.000 0.982 181 T CA -0.278 61.822 62.100 0.000 0.000 0.978 181 T CB 0.588 69.460 68.868 0.006 0.000 0.930 181 T HN 0.389 nan 8.240 nan 0.000 0.447 182 L N 3.967 125.190 121.223 -0.000 0.000 2.353 182 L HA 0.557 4.895 4.340 -0.003 0.000 0.269 182 L C 0.886 177.809 176.870 0.089 0.000 1.085 182 L CA -0.627 54.223 54.840 0.017 0.000 0.938 182 L CB 0.336 42.385 42.059 -0.018 0.000 1.312 182 L HN 0.681 nan 8.230 nan 0.000 0.429 183 G N 0.918 109.782 108.800 0.107 0.000 2.511 183 G HA2 0.667 4.625 3.960 -0.003 0.000 0.318 183 G HA3 0.667 4.625 3.960 -0.003 0.000 0.318 183 G C -0.199 174.750 174.900 0.082 0.000 1.210 183 G CA -0.477 44.721 45.100 0.162 0.000 0.969 183 G HN 0.475 nan 8.290 nan 0.000 0.484 184 G N -1.584 107.196 108.800 -0.034 0.000 2.543 184 G HA2 0.555 4.513 3.960 -0.003 0.000 0.290 184 G HA3 0.555 4.513 3.960 -0.003 0.000 0.290 184 G C -0.527 174.256 174.900 -0.194 0.000 1.310 184 G CA -0.026 44.834 45.100 -0.401 0.000 1.025 184 G HN 0.820 nan 8.290 nan 0.000 0.502 185 T N -2.188 112.240 114.554 -0.210 0.000 2.894 185 T HA 0.636 4.984 4.350 -0.003 0.000 0.309 185 T C 0.034 174.674 174.700 -0.099 0.000 1.208 185 T CA 1.313 63.344 62.100 -0.115 0.000 1.016 185 T CB 0.923 69.735 68.868 -0.093 0.000 1.192 185 T HN 2.429 nan 8.240 nan 0.000 0.491 186 G N 2.447 111.211 108.800 -0.060 0.000 2.829 186 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.628 186 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.628 186 G C 0.100 174.980 174.900 -0.034 0.000 1.412 186 G CA 0.372 45.446 45.100 -0.044 0.000 0.864 186 G HN 1.129 nan 8.290 nan 0.000 0.544 187 K N -1.208 119.180 120.400 -0.020 0.000 2.358 187 K HA 0.524 4.842 4.320 -0.003 0.000 0.200 187 K C 0.836 177.434 176.600 -0.003 0.000 1.030 187 K CA 0.475 56.757 56.287 -0.008 0.000 1.097 187 K CB 0.589 33.088 32.500 -0.002 0.000 0.862 187 K HN 0.398 nan 8.250 nan 0.000 0.534 188 S N 1.136 116.830 115.700 -0.010 0.000 2.586 188 S HA 0.441 4.909 4.470 -0.003 0.000 0.274 188 S C 0.514 175.112 174.600 -0.004 0.000 1.281 188 S CA -0.644 57.553 58.200 -0.003 0.000 1.035 188 S CB 1.462 64.657 63.200 -0.007 0.000 0.962 188 S HN 0.449 nan 8.310 nan 0.000 0.512 189 G N 0.591 109.397 108.800 0.011 0.000 2.486 189 G HA2 0.575 4.533 3.960 -0.003 0.000 0.272 189 G HA3 0.575 4.533 3.960 -0.003 0.000 0.272 189 G C 0.449 175.356 174.900 0.011 0.000 1.426 189 G CA 0.029 45.140 45.100 0.018 0.000 1.058 189 G HN 1.323 nan 8.290 nan 0.000 0.531 190 G N -1.481 107.334 108.800 0.024 0.000 2.756 190 G HA2 -0.010 3.948 3.960 -0.003 0.000 0.678 190 G HA3 -0.010 3.948 3.960 -0.003 0.000 0.678 190 G C -0.491 174.416 174.900 0.013 0.000 1.349 190 G CA 0.088 45.200 45.100 0.020 0.000 0.847 190 G HN 0.828 nan 8.290 nan 0.000 0.548 191 D N 0.671 121.080 120.400 0.015 0.000 2.487 191 D HA 0.329 4.967 4.640 -0.003 0.000 0.243 191 D C 1.601 177.881 176.300 -0.034 0.000 1.154 191 D CA 0.803 54.811 54.000 0.013 0.000 0.876 191 D CB 0.169 40.978 40.800 0.015 0.000 1.161 191 D HN 0.770 nan 8.370 nan 0.000 0.478 192 R N 1.394 121.848 120.500 -0.076 0.000 2.395 192 R HA 0.098 4.436 4.340 -0.003 0.000 0.280 192 R C -0.644 175.418 176.300 -0.398 0.000 0.742 192 R CA -0.501 55.466 56.100 -0.222 0.000 0.969 192 R CB -0.331 29.803 30.300 -0.277 0.000 1.679 192 R HN 0.273 nan 8.270 nan 0.000 0.480 193 H N 0.875 119.917 119.070 -0.046 0.000 2.731 193 H HA 0.541 5.095 4.556 -0.003 0.000 0.368 193 H C -2.740 172.561 175.328 -0.044 0.000 1.168 193 H CA -2.005 54.013 56.048 -0.050 0.000 1.181 193 H CB 1.859 31.581 29.762 -0.067 0.000 1.743 193 H HN -0.110 nan 8.280 nan 0.000 0.547 194 P HA 0.026 nan 4.420 nan 0.000 0.270 194 P C -0.818 176.490 177.300 0.014 0.000 1.223 194 P CA -0.194 62.921 63.100 0.024 0.000 0.785 194 P CB 0.620 32.324 31.700 0.007 0.000 0.923 195 K N 2.796 123.194 120.400 -0.003 0.000 2.449 195 K HA 0.402 4.720 4.320 -0.003 0.000 0.257 195 K C -0.559 176.028 176.600 -0.022 0.000 0.989 195 K CA -0.411 55.870 56.287 -0.011 0.000 0.916 195 K CB 0.874 33.370 32.500 -0.007 0.000 1.136 195 K HN 0.353 nan 8.250 nan 0.000 0.439 196 I N 4.378 124.930 120.570 -0.030 0.000 2.307 196 I HA 0.286 4.454 4.170 -0.003 0.000 0.289 196 I C 0.738 176.833 176.117 -0.037 0.000 1.021 196 I CA -0.649 60.629 61.300 -0.037 0.000 1.224 196 I CB 0.536 38.511 38.000 -0.042 0.000 1.376 196 I HN 0.208 nan 8.210 nan 0.000 0.470 197 R N 3.308 123.784 120.500 -0.041 0.000 2.541 197 R HA 0.288 4.626 4.340 -0.003 0.000 0.263 197 R C 0.183 176.458 176.300 -0.041 0.000 1.112 197 R CA -0.909 55.167 56.100 -0.039 0.000 1.170 197 R CB 0.640 30.912 30.300 -0.046 0.000 1.167 197 R HN 0.557 nan 8.270 nan 0.000 0.582 198 E N -0.138 120.044 120.200 -0.031 0.000 2.481 198 E HA 0.037 4.385 4.350 -0.003 0.000 0.263 198 E C 0.552 177.135 176.600 -0.028 0.000 0.992 198 E CA 1.310 57.697 56.400 -0.021 0.000 0.938 198 E CB 0.134 29.830 29.700 -0.006 0.000 0.933 198 E HN 0.708 nan 8.360 nan 0.000 0.453 199 G N 2.389 111.182 108.800 -0.013 0.000 2.179 199 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.260 199 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.260 199 G C 0.380 175.272 174.900 -0.014 0.000 0.977 199 G CA 0.218 45.315 45.100 -0.005 0.000 0.641 199 G HN 0.483 nan 8.290 nan 0.000 0.533 203 G N 3.419 112.223 108.800 0.007 0.000 2.562 203 G HA2 0.651 4.609 3.960 -0.003 0.000 0.275 203 G HA3 0.651 4.609 3.960 -0.003 0.000 0.275 203 G C 0.264 175.177 174.900 0.022 0.000 1.196 203 G CA -0.221 44.895 45.100 0.026 0.000 0.908 203 G HN 0.889 nan 8.290 nan 0.000 0.524 204 A N -0.889 121.951 122.820 0.033 0.000 2.584 204 A HA 0.473 4.791 4.320 -0.003 0.000 0.239 204 A C 1.708 179.303 177.584 0.019 0.000 1.043 204 A CA 1.364 53.417 52.037 0.027 0.000 0.756 204 A CB -0.617 18.397 19.000 0.024 0.000 0.963 204 A HN 2.628 nan 8.150 nan 0.000 0.511 205 G N 0.918 109.725 108.800 0.012 0.000 2.162 205 G HA2 0.121 4.079 3.960 -0.003 0.000 0.260 205 G HA3 0.121 4.079 3.960 -0.003 0.000 0.260 205 G C 0.598 175.496 174.900 -0.003 0.000 0.976 205 G CA 0.554 45.658 45.100 0.006 0.000 0.655 205 G HN 2.300 nan 8.290 nan 0.000 0.533 206 A N -0.373 122.441 122.820 -0.010 0.000 2.488 206 A HA 0.616 4.934 4.320 -0.003 0.000 0.249 206 A C 0.410 177.982 177.584 -0.021 0.000 1.083 206 A CA 0.621 52.642 52.037 -0.027 0.000 0.768 206 A CB 0.358 19.336 19.000 -0.037 0.000 1.017 206 A HN 0.317 nan 8.150 nan 0.000 0.496 207 K N 1.743 122.129 120.400 -0.024 0.000 2.235 207 K HA 0.639 4.957 4.320 -0.003 0.000 0.266 207 K C -0.983 175.603 176.600 -0.024 0.000 0.980 207 K CA 0.188 56.465 56.287 -0.018 0.000 0.849 207 K CB 1.266 33.757 32.500 -0.015 0.000 1.098 207 K HN 0.575 nan 8.250 nan 0.000 0.445 208 I N 4.952 125.511 120.570 -0.018 0.000 2.410 208 I HA 0.353 4.521 4.170 -0.003 0.000 0.286 208 I C -0.906 175.203 176.117 -0.013 0.000 1.009 208 I CA -0.685 60.602 61.300 -0.022 0.000 1.111 208 I CB 0.938 38.924 38.000 -0.024 0.000 1.262 208 I HN 0.243 nan 8.210 nan 0.000 0.443 209 L N 5.896 127.105 121.223 -0.023 0.000 2.365 209 L HA 0.920 5.258 4.340 -0.003 0.000 0.273 209 L C 0.468 177.309 176.870 -0.048 0.000 1.000 209 L CA -0.573 54.248 54.840 -0.032 0.000 0.819 209 L CB 1.812 43.850 42.059 -0.033 0.000 1.284 209 L HN 0.853 nan 8.230 nan 0.000 0.418 210 G N 2.208 110.960 108.800 -0.080 0.000 2.661 210 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.685 210 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.685 210 G C -0.728 174.126 174.900 -0.077 0.000 1.298 210 G CA -0.676 44.366 45.100 -0.097 0.000 0.855 210 G HN 0.756 nan 8.290 nan 0.000 0.560 211 N N 0.468 119.124 118.700 -0.073 0.000 2.895 211 N HA 0.422 5.161 4.740 -0.003 0.000 0.277 211 N C 0.381 175.875 175.510 -0.027 0.000 1.185 211 N CA 0.151 53.177 53.050 -0.040 0.000 1.106 211 N CB -0.817 37.647 38.487 -0.038 0.000 1.422 211 N HN 0.942 nan 8.380 nan 0.000 0.521 212 I N -1.821 118.736 120.570 -0.023 0.000 2.689 212 I HA 0.585 4.753 4.170 -0.003 0.000 0.299 212 I C -0.303 175.802 176.117 -0.019 0.000 1.059 212 I CA -1.025 60.262 61.300 -0.022 0.000 1.055 212 I CB 1.909 39.894 38.000 -0.026 0.000 1.243 212 I HN -0.101 nan 8.210 nan 0.000 0.425 213 E N 3.940 124.128 120.200 -0.019 0.000 2.354 213 E HA 0.351 4.699 4.350 -0.003 0.000 0.269 213 E C -0.912 175.671 176.600 -0.029 0.000 1.036 213 E CA -0.395 55.992 56.400 -0.022 0.000 0.876 213 E CB 2.385 32.073 29.700 -0.020 0.000 1.009 213 E HN 0.477 nan 8.360 nan 0.000 0.416 214 V N 2.784 122.677 119.914 -0.034 0.000 2.349 214 V HA 0.312 4.430 4.120 -0.003 0.000 0.284 214 V C 0.677 176.737 176.094 -0.056 0.000 1.014 214 V CA -0.817 61.456 62.300 -0.044 0.000 0.826 214 V CB 1.475 33.272 31.823 -0.043 0.000 1.009 214 V HN 0.721 nan 8.190 nan 0.000 0.431 215 G N 4.105 112.865 108.800 -0.067 0.000 2.636 215 G HA2 0.312 4.270 3.960 -0.003 0.000 0.246 215 G HA3 0.312 4.270 3.960 -0.003 0.000 0.246 215 G C 0.302 175.115 174.900 -0.144 0.000 1.216 215 G CA -0.601 44.445 45.100 -0.090 0.000 0.854 215 G HN 0.926 nan 8.290 nan 0.000 0.572 216 R N -0.211 120.187 120.500 -0.170 0.000 2.640 216 R HA 0.304 4.642 4.340 -0.003 0.000 0.270 216 R C 1.078 177.117 176.300 -0.434 0.000 1.024 216 R CA 0.424 56.394 56.100 -0.216 0.000 1.085 216 R CB -0.064 30.152 30.300 -0.141 0.000 0.963 216 R HN 1.458 nan 8.270 nan 0.000 0.426 217 G N 1.314 109.954 108.800 -0.266 0.000 2.200 217 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.267 217 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.267 217 G C 0.421 175.241 174.900 -0.134 0.000 0.993 217 G CA 0.490 45.476 45.100 -0.190 0.000 0.701 217 G HN 1.103 nan 8.290 nan 0.000 0.524 218 A N -0.638 122.098 122.820 -0.140 0.000 2.366 218 A HA 0.637 4.955 4.320 -0.003 0.000 0.250 218 A C 0.662 178.230 177.584 -0.028 0.000 1.099 218 A CA 0.829 52.825 52.037 -0.068 0.000 0.794 218 A CB 0.506 19.463 19.000 -0.071 0.000 1.056 218 A HN 0.638 nan 8.150 nan 0.000 0.499 219 K N 1.029 121.422 120.400 -0.012 0.000 2.507 219 K HA 0.476 4.794 4.320 -0.003 0.000 0.252 219 K C -1.644 174.938 176.600 -0.030 0.000 0.943 219 K CA -0.561 55.725 56.287 -0.002 0.000 0.808 219 K CB 0.870 33.390 32.500 0.033 0.000 1.142 219 K HN 0.534 nan 8.250 nan 0.000 0.426 220 I N 3.489 124.034 120.570 -0.043 0.000 2.330 220 I HA 0.238 4.406 4.170 -0.003 0.000 0.289 220 I C 0.952 177.007 176.117 -0.105 0.000 1.001 220 I CA -0.480 60.769 61.300 -0.085 0.000 1.193 220 I CB 0.804 38.762 38.000 -0.070 0.000 1.345 220 I HN 0.724 nan 8.210 nan 0.000 0.461 221 G N 4.676 113.329 108.800 -0.244 0.000 2.491 221 G HA2 0.364 4.322 3.960 -0.003 0.000 0.242 221 G HA3 0.364 4.322 3.960 -0.003 0.000 0.242 221 G C 0.393 175.194 174.900 -0.164 0.000 1.266 221 G CA -0.318 44.585 45.100 -0.328 0.000 0.844 221 G HN 0.851 nan 8.290 nan 0.000 0.571 222 A N 0.673 123.527 122.820 0.057 0.000 2.587 222 A HA 0.475 4.793 4.320 -0.003 0.000 0.235 222 A C 1.786 179.394 177.584 0.038 0.000 1.044 222 A CA 1.377 53.458 52.037 0.073 0.000 0.754 222 A CB -0.383 18.698 19.000 0.135 0.000 0.968 222 A HN 2.679 nan 8.150 nan 0.000 0.509 223 G N 1.822 110.627 108.800 0.010 0.000 2.184 223 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.264 223 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.264 223 G C 0.497 175.376 174.900 -0.035 0.000 0.975 223 G CA 0.507 45.611 45.100 0.006 0.000 0.642 223 G HN 1.303 nan 8.290 nan 0.000 0.536 224 S N -0.912 114.736 115.700 -0.087 0.000 2.585 224 S HA 0.509 4.977 4.470 -0.003 0.000 0.273 224 S C 0.368 174.927 174.600 -0.068 0.000 1.339 224 S CA -0.114 58.018 58.200 -0.113 0.000 1.028 224 S CB 2.230 65.331 63.200 -0.165 0.000 0.906 224 S HN 0.711 nan 8.310 nan 0.000 0.528 225 V N 3.375 123.253 119.914 -0.061 0.000 2.284 225 V HA 0.240 4.358 4.120 -0.003 0.000 0.274 225 V C -0.485 175.580 176.094 -0.047 0.000 1.023 225 V CA -0.618 61.656 62.300 -0.044 0.000 0.808 225 V CB 1.131 32.936 31.823 -0.030 0.000 1.035 225 V HN 0.678 nan 8.190 nan 0.000 0.445 226 V N 6.944 126.830 119.914 -0.048 0.000 2.368 226 V HA 0.301 4.419 4.120 -0.003 0.000 0.266 226 V C 0.796 176.867 176.094 -0.037 0.000 1.045 226 V CA 0.019 62.291 62.300 -0.047 0.000 0.899 226 V CB 1.158 32.951 31.823 -0.051 0.000 1.006 226 V HN 0.740 nan 8.190 nan 0.000 0.470 227 L N 3.338 124.540 121.223 -0.035 0.000 2.638 227 L HA 0.344 4.682 4.340 -0.003 0.000 0.232 227 L C 0.782 177.634 176.870 -0.029 0.000 1.099 227 L CA 0.349 55.170 54.840 -0.031 0.000 0.883 227 L CB 0.288 42.330 42.059 -0.028 0.000 1.136 227 L HN 0.600 nan 8.230 nan 0.000 0.492 228 Q N 0.002 119.785 119.800 -0.029 0.000 2.433 228 Q HA 0.422 4.760 4.340 -0.003 0.000 0.279 228 Q C -2.423 173.561 176.000 -0.027 0.000 1.105 228 Q CA -2.059 53.729 55.803 -0.026 0.000 0.815 228 Q CB 2.155 30.879 28.738 -0.022 0.000 1.403 228 Q HN -0.180 nan 8.270 nan 0.000 0.435 229 P HA 0.005 nan 4.420 nan 0.000 0.268 229 P C -1.061 176.224 177.300 -0.025 0.000 1.208 229 P CA -0.031 63.055 63.100 -0.024 0.000 0.777 229 P CB 0.485 32.174 31.700 -0.019 0.000 0.875 230 V N 4.286 124.182 119.914 -0.029 0.000 2.407 230 V HA 0.310 4.428 4.120 -0.003 0.000 0.291 230 V C -2.150 173.925 176.094 -0.032 0.000 1.018 230 V CA -1.959 60.322 62.300 -0.031 0.000 0.842 230 V CB 1.574 33.373 31.823 -0.040 0.000 0.996 230 V HN 0.510 nan 8.190 nan 0.000 0.426 231 P HA 0.236 nan 4.420 nan 0.000 0.271 231 P C -2.679 174.596 177.300 -0.042 0.000 1.233 231 P CA -1.388 61.700 63.100 -0.020 0.000 0.789 231 P CB -0.216 31.484 31.700 0.001 0.000 0.951 232 P HA -0.051 nan 4.420 nan 0.000 0.267 232 P C -0.197 177.035 177.300 -0.113 0.000 1.200 232 P CA 0.825 63.822 63.100 -0.171 0.000 0.772 232 P CB -0.238 31.388 31.700 -0.124 0.000 0.855 233 H N -2.073 117.000 119.070 0.005 0.000 2.770 233 H HA -0.131 4.422 4.556 -0.003 0.000 0.309 233 H C -0.250 175.083 175.328 0.009 0.000 1.206 233 H CA 1.057 57.109 56.048 0.008 0.000 1.147 233 H CB -2.209 27.558 29.762 0.008 0.000 1.422 233 H HN 0.343 nan 8.280 nan 0.000 0.420 234 T N 0.370 114.955 114.554 0.052 0.000 2.903 234 T HA 0.422 4.770 4.350 -0.003 0.000 0.299 234 T C 0.093 174.804 174.700 0.018 0.000 1.093 234 T CA -0.408 61.716 62.100 0.039 0.000 1.002 234 T CB 2.436 71.316 68.868 0.020 0.000 1.127 234 T HN 0.161 nan 8.240 nan 0.000 0.488 235 T N 2.362 116.930 114.554 0.022 0.000 2.779 235 T HA 0.719 5.067 4.350 -0.003 0.000 0.280 235 T C -0.552 174.133 174.700 -0.025 0.000 0.987 235 T CA -0.523 61.584 62.100 0.011 0.000 0.966 235 T CB 1.146 70.047 68.868 0.055 0.000 0.933 235 T HN 0.729 nan 8.240 nan 0.000 0.442 236 A N 2.462 125.238 122.820 -0.073 0.000 2.342 236 A HA 0.977 5.295 4.320 -0.003 0.000 0.323 236 A C -0.380 177.066 177.584 -0.230 0.000 1.125 236 A CA -0.724 51.247 52.037 -0.111 0.000 0.785 236 A CB 1.080 20.027 19.000 -0.088 0.000 1.221 236 A HN 1.131 nan 8.150 nan 0.000 0.463 237 A N 0.763 123.425 122.820 -0.264 0.000 2.610 237 A HA 1.002 5.320 4.320 -0.003 0.000 0.291 237 A C 0.059 177.493 177.584 -0.249 0.000 1.086 237 A CA 0.078 51.831 52.037 -0.473 0.000 0.677 237 A CB 0.886 19.256 19.000 -1.050 0.000 1.278 237 A HN 2.895 nan 8.150 nan 0.000 0.414 238 G N -1.718 106.954 108.800 -0.215 0.000 2.541 238 G HA2 0.435 4.393 3.960 -0.003 0.000 0.686 238 G HA3 0.435 4.393 3.960 -0.003 0.000 0.686 238 G C -1.118 173.747 174.900 -0.059 0.000 1.286 238 G CA -0.244 44.812 45.100 -0.074 0.000 0.894 238 G HN 1.832 nan 8.290 nan 0.000 0.575 239 V N 2.908 122.808 119.914 -0.024 0.000 2.340 239 V HA 0.552 4.671 4.120 -0.003 0.000 0.277 239 V C -1.144 174.942 176.094 -0.013 0.000 1.017 239 V CA -0.710 61.578 62.300 -0.020 0.000 0.820 239 V CB 0.921 32.739 31.823 -0.009 0.000 1.028 239 V HN 0.926 nan 8.190 nan 0.000 0.436 240 P HA 0.625 nan 4.420 nan 0.000 0.276 240 P C -0.325 176.953 177.300 -0.037 0.000 1.252 240 P CA -0.342 62.742 63.100 -0.027 0.000 0.802 240 P CB 1.316 33.003 31.700 -0.022 0.000 1.035 241 A N 1.816 124.605 122.820 -0.052 0.000 2.371 241 A HA 0.539 4.857 4.320 -0.003 0.000 0.257 241 A C 0.553 178.107 177.584 -0.051 0.000 1.089 241 A CA -0.445 51.550 52.037 -0.070 0.000 0.794 241 A CB 0.114 19.056 19.000 -0.096 0.000 1.029 241 A HN 0.716 nan 8.150 nan 0.000 0.488 242 R N 1.000 121.470 120.500 -0.049 0.000 2.912 242 R HA 0.699 5.037 4.340 -0.003 0.000 0.262 242 R C -1.050 175.230 176.300 -0.032 0.000 1.057 242 R CA -0.976 55.106 56.100 -0.031 0.000 0.981 242 R CB 0.631 30.923 30.300 -0.014 0.000 1.201 242 R HN 0.365 nan 8.270 nan 0.000 0.484 243 I N 2.780 123.340 120.570 -0.016 0.000 2.533 243 I HA 0.009 4.178 4.170 -0.003 0.000 0.284 243 I C 1.171 177.293 176.117 0.008 0.000 1.109 243 I CA -0.242 61.053 61.300 -0.007 0.000 1.412 243 I CB 1.070 39.070 38.000 0.000 0.000 1.396 243 I HN 0.756 nan 8.210 nan 0.000 0.543 244 V N 2.992 122.918 119.914 0.020 0.000 3.432 244 V HA 0.772 4.890 4.120 -0.003 0.000 0.298 244 V C 0.527 176.657 176.094 0.060 0.000 1.464 244 V CA 0.511 62.840 62.300 0.048 0.000 1.046 244 V CB 0.140 32.014 31.823 0.086 0.000 0.887 244 V HN 0.945 nan 8.190 nan 0.000 0.441 245 G N 0.245 109.075 108.800 0.050 0.000 2.333 245 G HA2 0.374 4.332 3.960 -0.003 0.000 0.288 245 G HA3 0.374 4.332 3.960 -0.003 0.000 0.288 245 G C -1.905 173.026 174.900 0.053 0.000 1.286 245 G CA -0.817 44.316 45.100 0.055 0.000 0.865 245 G HN 0.229 nan 8.290 nan 0.000 0.506 246 K N 0.957 121.392 120.400 0.057 0.000 2.482 246 K HA 0.529 4.847 4.320 -0.003 0.000 0.251 246 K C -2.761 173.881 176.600 0.069 0.000 0.936 246 K CA -1.615 54.710 56.287 0.064 0.000 0.791 246 K CB 2.903 35.438 32.500 0.057 0.000 1.213 246 K HN 0.298 nan 8.250 nan 0.000 0.428 247 P HA -0.022 nan 4.420 nan 0.000 0.269 247 P C -0.323 177.015 177.300 0.064 0.000 1.217 247 P CA -0.029 63.119 63.100 0.080 0.000 0.783 247 P CB 0.520 32.274 31.700 0.090 0.000 0.898 248 D N -1.204 119.231 120.400 0.058 0.000 2.340 248 D HA 0.028 4.666 4.640 -0.003 0.000 0.220 248 D C 0.400 176.721 176.300 0.036 0.000 1.039 248 D CA 0.636 54.660 54.000 0.040 0.000 0.866 248 D CB 0.092 40.914 40.800 0.037 0.000 0.913 248 D HN 0.355 nan 8.370 nan 0.000 0.523 249 S N -0.906 114.824 115.700 0.050 0.000 2.667 249 S HA 0.271 4.739 4.470 -0.003 0.000 0.292 249 S C 0.505 175.147 174.600 0.070 0.000 1.126 249 S CA -0.835 57.392 58.200 0.046 0.000 0.881 249 S CB 2.656 65.882 63.200 0.044 0.000 1.132 249 S HN -0.237 nan 8.310 nan 0.000 0.492 250 D N 0.444 120.880 120.400 0.059 0.000 2.117 250 D HA -0.008 4.630 4.640 -0.003 0.000 0.198 250 D C 0.022 176.429 176.300 0.179 0.000 0.982 250 D CA 1.225 55.286 54.000 0.102 0.000 0.828 250 D CB 0.126 40.957 40.800 0.052 0.000 0.967 250 D HN 0.535 nan 8.370 nan 0.000 0.464 251 K N -0.182 120.277 120.400 0.100 0.000 2.624 251 K HA 0.223 4.541 4.320 -0.003 0.000 0.200 251 K C -2.141 174.490 176.600 0.051 0.000 1.036 251 K CA -1.435 54.894 56.287 0.071 0.000 1.029 251 K CB 2.120 34.652 32.500 0.053 0.000 1.317 251 K HN -0.025 nan 8.250 nan 0.000 0.555 252 P HA -0.190 nan 4.420 nan 0.000 0.223 252 P C 0.340 177.657 177.300 0.029 0.000 1.144 252 P CA 0.768 63.894 63.100 0.044 0.000 0.783 252 P CB 0.060 31.789 31.700 0.047 0.000 0.771 258 Q N 1.356 121.103 119.800 -0.088 0.000 2.403 258 Q HA 0.055 4.393 4.340 -0.003 0.000 0.203 258 Q C -0.110 175.840 176.000 -0.082 0.000 0.932 258 Q CA 0.329 56.087 55.803 -0.075 0.000 0.945 258 Q CB -0.128 28.536 28.738 -0.123 0.000 1.045 258 Q HN 0.591 nan 8.270 nan 0.000 0.511 259 H N 0.733 119.826 119.070 0.037 0.000 2.928 259 H HA 0.114 4.668 4.556 -0.003 0.000 0.338 259 H C -0.385 175.000 175.328 0.094 0.000 1.047 259 H CA 0.116 56.148 56.048 -0.026 0.000 1.435 259 H CB 0.012 29.753 29.762 -0.035 0.000 1.428 259 H HN 0.005 nan 8.280 nan 0.000 0.590 260 F N 1.505 121.525 119.950 0.118 0.000 2.565 260 F HA 0.439 4.964 4.527 -0.003 0.000 0.313 260 F C 0.241 176.079 175.800 0.064 0.000 1.091 260 F CA -0.892 57.152 58.000 0.072 0.000 0.915 260 F CB 1.352 40.376 39.000 0.040 0.000 1.208 260 F HN 0.767 nan 8.300 nan 0.000 0.453 261 N N 0.519 119.359 118.700 0.233 0.000 2.460 261 N HA -0.063 4.675 4.740 -0.003 0.000 0.279 261 N C 0.138 175.702 175.510 0.092 0.000 1.643 261 N CA 0.098 53.213 53.050 0.107 0.000 3.258 261 N CB -0.721 37.778 38.487 0.020 0.000 1.536 261 N HN 1.025 nan 8.380 nan 0.000 1.135 262 G N 0.000 108.855 108.800 0.091 0.000 5.446 262 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 262 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 262 G CA 0.000 45.151 45.100 0.084 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925