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 1hh8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLVEAISLWN EGVLAADKKD WKGALDAFSA VQDPHSRICF NIGCMYTILK DATA SEQUENCE NMTEAEKAFT RSINRDKHLA VAYFQRGMLY YQTEKYDLAI KDLKEALIQL DATA SEQUENCE RGNQLIDYKI LGLQFKLFAC EVLYNIAFMY AKKEEWKKAE EQLALATSMK DATA SEQUENCE SEPRHSKIDK AMECVWKQKL YEPVVIPVGR LFRPNERQVA QL 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 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.219 58.200 0.032 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 L N 1.582 122.828 121.223 0.039 0.000 2.056 3 L HA 0.179 4.510 4.340 -0.015 0.000 0.207 3 L C 2.368 179.276 176.870 0.064 0.000 1.078 3 L CA 1.998 56.868 54.840 0.051 0.000 0.749 3 L CB -0.897 41.186 42.059 0.041 0.000 0.901 3 L HN 0.716 nan 8.230 nan 0.000 0.433 4 V N 0.123 120.066 119.914 0.049 0.000 2.287 4 V HA -0.325 3.786 4.120 -0.015 0.000 0.248 4 V C 2.520 178.650 176.094 0.060 0.000 1.053 4 V CA 2.234 64.563 62.300 0.048 0.000 1.027 4 V CB -0.719 31.124 31.823 0.034 0.000 0.646 4 V HN 0.533 nan 8.190 nan 0.000 0.447 5 E N 0.275 120.509 120.200 0.057 0.000 2.077 5 E HA -0.175 4.166 4.350 -0.015 0.000 0.193 5 E C 2.339 178.995 176.600 0.092 0.000 0.989 5 E CA 1.284 57.722 56.400 0.062 0.000 0.800 5 E CB -0.373 29.357 29.700 0.049 0.000 0.746 5 E HN 0.607 nan 8.360 nan 0.000 0.452 6 A N 1.669 124.551 122.820 0.103 0.000 1.877 6 A HA -0.173 4.138 4.320 -0.015 0.000 0.216 6 A C 2.197 179.930 177.584 0.248 0.000 1.186 6 A CA 1.107 53.231 52.037 0.144 0.000 0.620 6 A CB -0.455 18.612 19.000 0.112 0.000 0.822 6 A HN 0.105 nan 8.150 nan 0.000 0.443 7 I N 0.383 121.090 120.570 0.228 0.000 2.226 7 I HA -0.169 3.992 4.170 -0.015 0.000 0.245 7 I C 2.582 178.809 176.117 0.183 0.000 1.100 7 I CA 1.704 63.150 61.300 0.244 0.000 1.374 7 I CB -1.578 36.498 38.000 0.127 0.000 1.057 7 I HN 0.230 nan 8.210 nan 0.000 0.413 8 S N 1.095 116.872 115.700 0.128 0.000 2.356 8 S HA -0.114 4.348 4.470 -0.015 0.000 0.223 8 S C 2.125 176.795 174.600 0.116 0.000 1.032 8 S CA 1.181 59.435 58.200 0.090 0.000 1.005 8 S CB -0.361 62.876 63.200 0.061 0.000 0.867 8 S HN 0.363 nan 8.310 nan 0.000 0.449 9 L N -0.372 120.941 121.223 0.151 0.000 2.056 9 L HA -0.092 4.240 4.340 -0.015 0.000 0.207 9 L C 2.421 179.457 176.870 0.277 0.000 1.078 9 L CA 1.057 55.990 54.840 0.155 0.000 0.749 9 L CB -0.420 41.724 42.059 0.140 0.000 0.901 9 L HN 0.444 nan 8.230 nan 0.000 0.433 10 W N 1.704 123.093 121.300 0.149 0.000 2.355 10 W HA -0.230 4.420 4.660 -0.018 0.000 0.309 10 W C 2.406 179.061 176.519 0.226 0.000 1.206 10 W CA 1.820 59.323 57.345 0.263 0.000 1.284 10 W CB -0.709 28.860 29.460 0.182 0.000 1.145 10 W HN 0.234 nan 8.180 nan 0.000 0.502 11 N N 0.428 119.256 118.700 0.214 0.000 2.120 11 N HA -0.237 4.494 4.740 -0.015 0.000 0.188 11 N C 1.860 177.403 175.510 0.055 0.000 1.024 11 N CA 2.217 55.289 53.050 0.035 0.000 0.852 11 N CB -0.701 37.776 38.487 -0.017 0.000 1.003 11 N HN 0.369 nan 8.380 nan 0.000 0.424 12 E N -0.873 119.357 120.200 0.050 0.000 2.085 12 E HA -0.153 4.188 4.350 -0.015 0.000 0.194 12 E C 1.853 178.396 176.600 -0.095 0.000 0.994 12 E CA 1.324 57.713 56.400 -0.019 0.000 0.801 12 E CB -0.499 29.187 29.700 -0.024 0.000 0.743 12 E HN 0.532 nan 8.360 nan 0.000 0.453 13 G N 0.759 109.463 108.800 -0.161 0.000 2.402 13 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.216 13 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.216 13 G C 1.667 176.417 174.900 -0.252 0.000 1.162 13 G CA 1.341 46.058 45.100 -0.638 0.000 0.777 13 G HN 0.340 nan 8.290 nan 0.000 0.539 14 V N -0.940 119.096 119.914 0.205 0.000 2.667 14 V HA 0.083 4.194 4.120 -0.015 0.000 0.252 14 V C 2.652 178.812 176.094 0.110 0.000 1.065 14 V CA 1.133 63.611 62.300 0.297 0.000 1.083 14 V CB -0.500 31.506 31.823 0.306 0.000 0.692 14 V HN 0.300 nan 8.190 nan 0.000 0.468 15 L N 0.573 121.815 121.223 0.031 0.000 2.093 15 L HA 0.020 4.351 4.340 -0.015 0.000 0.208 15 L C 2.997 179.836 176.870 -0.053 0.000 1.085 15 L CA 1.434 56.267 54.840 -0.012 0.000 0.755 15 L CB -0.769 41.274 42.059 -0.027 0.000 0.904 15 L HN 0.427 nan 8.230 nan 0.000 0.435 16 A N 0.105 122.873 122.820 -0.086 0.000 1.898 16 A HA -0.124 4.187 4.320 -0.015 0.000 0.216 16 A C 2.534 180.020 177.584 -0.164 0.000 1.181 16 A CA 1.546 53.500 52.037 -0.138 0.000 0.620 16 A CB -0.622 18.275 19.000 -0.172 0.000 0.819 16 A HN 0.374 nan 8.150 nan 0.000 0.442 17 A N 0.123 122.910 122.820 -0.055 0.000 1.933 17 A HA -0.191 4.120 4.320 -0.015 0.000 0.218 17 A C 1.702 179.242 177.584 -0.073 0.000 1.175 17 A CA 1.894 53.950 52.037 0.031 0.000 0.628 17 A CB -0.607 18.603 19.000 0.349 0.000 0.814 17 A HN 0.449 nan 8.150 nan 0.000 0.444 18 D N -0.110 120.280 120.400 -0.017 0.000 2.182 18 D HA -0.104 4.527 4.640 -0.015 0.000 0.201 18 D C 1.476 177.711 176.300 -0.108 0.000 0.986 18 D CA 1.223 55.211 54.000 -0.020 0.000 0.847 18 D CB -0.181 40.618 40.800 -0.002 0.000 0.942 18 D HN 0.530 nan 8.370 nan 0.000 0.467 19 K N 0.275 120.565 120.400 -0.183 0.000 2.417 19 K HA 0.111 4.422 4.320 -0.015 0.000 0.196 19 K C 0.239 176.611 176.600 -0.380 0.000 1.023 19 K CA -0.052 56.105 56.287 -0.216 0.000 1.122 19 K CB 0.492 32.887 32.500 -0.174 0.000 0.850 19 K HN -0.007 nan 8.250 nan 0.000 0.521 20 K N 0.806 120.808 120.400 -0.662 0.000 3.341 20 K HA -0.172 4.139 4.320 -0.015 0.000 0.305 20 K C -0.433 175.330 176.600 -1.395 0.000 1.270 20 K CA 0.986 56.465 56.287 -1.347 0.000 0.897 20 K CB -1.224 30.875 32.500 -0.667 0.000 1.264 20 K HN 0.186 nan 8.250 nan 0.000 0.468 21 D N 0.166 120.077 120.400 -0.815 0.000 2.563 21 D HA 0.134 4.766 4.640 -0.015 0.000 0.222 21 D C 0.725 176.819 176.300 -0.342 0.000 1.145 21 D CA -0.407 53.305 54.000 -0.481 0.000 1.001 21 D CB -0.146 40.492 40.800 -0.271 0.000 1.049 21 D HN 0.236 nan 8.370 nan 0.000 0.515 22 W N 2.298 123.580 121.300 -0.030 0.000 2.358 22 W HA -0.090 4.562 4.660 -0.015 0.000 0.303 22 W C 2.111 178.586 176.519 -0.073 0.000 1.208 22 W CA 0.089 57.413 57.345 -0.035 0.000 1.274 22 W CB -0.021 29.429 29.460 -0.017 0.000 1.138 22 W HN 0.226 nan 8.180 nan 0.000 0.515 23 K N 0.194 120.664 120.400 0.117 0.000 2.057 23 K HA -0.087 4.224 4.320 -0.015 0.000 0.207 23 K C 2.466 179.041 176.600 -0.042 0.000 1.049 23 K CA 1.413 57.714 56.287 0.024 0.000 0.931 23 K CB -0.881 31.628 32.500 0.015 0.000 0.714 23 K HN 0.267 nan 8.250 nan 0.000 0.440 24 G N 1.066 109.823 108.800 -0.071 0.000 2.422 24 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.218 24 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.218 24 G C 1.601 176.392 174.900 -0.180 0.000 1.146 24 G CA 0.915 45.947 45.100 -0.113 0.000 0.769 24 G HN 0.346 nan 8.290 nan 0.000 0.547 25 A N 0.524 123.232 122.820 -0.187 0.000 1.873 25 A HA 0.095 4.406 4.320 -0.015 0.000 0.215 25 A C 2.336 179.641 177.584 -0.465 0.000 1.186 25 A CA 1.619 53.419 52.037 -0.395 0.000 0.616 25 A CB -0.477 18.453 19.000 -0.117 0.000 0.823 25 A HN 0.449 nan 8.150 nan 0.000 0.442 26 L N 0.258 121.398 121.223 -0.139 0.000 2.046 26 L HA -0.179 4.152 4.340 -0.015 0.000 0.208 26 L C 1.609 178.416 176.870 -0.105 0.000 1.077 26 L CA 2.620 57.407 54.840 -0.088 0.000 0.747 26 L CB -0.718 41.225 42.059 -0.194 0.000 0.896 26 L HN 0.345 nan 8.230 nan 0.000 0.432 27 D N 0.053 120.382 120.400 -0.119 0.000 2.123 27 D HA -0.176 4.455 4.640 -0.015 0.000 0.196 27 D C 2.195 178.447 176.300 -0.080 0.000 0.992 27 D CA 1.634 55.586 54.000 -0.081 0.000 0.833 27 D CB -0.326 40.431 40.800 -0.071 0.000 0.954 27 D HN 0.525 nan 8.370 nan 0.000 0.455 28 A N 0.431 123.152 122.820 -0.164 0.000 1.873 28 A HA -0.135 4.176 4.320 -0.015 0.000 0.215 28 A C 2.002 179.569 177.584 -0.029 0.000 1.186 28 A CA 0.945 52.895 52.037 -0.145 0.000 0.616 28 A CB -0.894 17.949 19.000 -0.262 0.000 0.823 28 A HN 0.098 nan 8.150 nan 0.000 0.442 29 F N 1.059 121.022 119.950 0.023 0.000 2.134 29 F HA -0.103 4.417 4.527 -0.013 0.000 0.299 29 F C 2.699 178.484 175.800 -0.025 0.000 1.097 29 F CA 1.240 59.242 58.000 0.004 0.000 1.264 29 F CB -1.041 37.955 39.000 -0.007 0.000 1.001 29 F HN 0.118 nan 8.300 nan 0.000 0.479 30 S N -0.264 115.525 115.700 0.148 0.000 2.507 30 S HA -0.014 4.447 4.470 -0.015 0.000 0.235 30 S C 2.151 176.782 174.600 0.052 0.000 0.988 30 S CA 0.716 58.960 58.200 0.073 0.000 0.944 30 S CB -0.471 62.751 63.200 0.036 0.000 0.762 30 S HN 0.341 nan 8.310 nan 0.000 0.526 31 A N 0.918 123.769 122.820 0.052 0.000 2.123 31 A HA 0.250 4.561 4.320 -0.015 0.000 0.214 31 A C 0.913 178.525 177.584 0.047 0.000 1.152 31 A CA 0.052 52.112 52.037 0.039 0.000 0.728 31 A CB -0.142 18.875 19.000 0.028 0.000 0.814 31 A HN 0.268 nan 8.150 nan 0.000 0.464 32 V N 1.614 121.566 119.914 0.064 0.000 2.599 32 V HA 0.012 4.123 4.120 -0.015 0.000 0.300 32 V C 0.537 176.652 176.094 0.033 0.000 1.034 32 V CA 0.081 62.414 62.300 0.055 0.000 1.115 32 V CB 0.727 32.580 31.823 0.050 0.000 0.934 32 V HN 0.675 nan 8.190 nan 0.000 0.485 33 Q N 3.909 123.730 119.800 0.034 0.000 2.286 33 Q HA 0.186 4.517 4.340 -0.015 0.000 0.257 33 Q C 0.265 176.281 176.000 0.027 0.000 0.941 33 Q CA -0.282 55.536 55.803 0.025 0.000 0.912 33 Q CB 0.424 29.178 28.738 0.026 0.000 1.192 33 Q HN 0.845 nan 8.270 nan 0.000 0.410 34 D N 3.265 123.667 120.400 0.003 0.000 2.737 34 D HA -0.118 4.513 4.640 -0.015 0.000 0.238 34 D C -2.363 173.928 176.300 -0.015 0.000 1.157 34 D CA 0.275 54.261 54.000 -0.024 0.000 0.694 34 D CB -0.058 40.748 40.800 0.010 0.000 1.021 34 D HN 0.403 nan 8.370 nan 0.000 0.420 35 P HA 0.077 nan 4.420 nan 0.000 0.268 35 P C -0.020 177.220 177.300 -0.101 0.000 1.205 35 P CA 0.293 63.373 63.100 -0.032 0.000 0.771 35 P CB 0.645 32.303 31.700 -0.070 0.000 0.858 36 H N 0.171 119.131 119.070 -0.184 0.000 2.760 36 H HA 0.275 4.821 4.556 -0.016 0.000 0.301 36 H C 1.854 177.054 175.328 -0.212 0.000 1.498 36 H CA -0.358 55.584 56.048 -0.176 0.000 1.525 36 H CB 0.050 29.706 29.762 -0.178 0.000 1.771 36 H HN 0.274 nan 8.280 nan 0.000 0.827 37 S N -0.161 115.494 115.700 -0.074 0.000 2.380 37 S HA -0.214 4.247 4.470 -0.015 0.000 0.229 37 S C 2.005 176.458 174.600 -0.246 0.000 1.043 37 S CA 1.708 59.824 58.200 -0.141 0.000 1.038 37 S CB -0.187 62.933 63.200 -0.134 0.000 0.872 37 S HN 0.423 nan 8.310 nan 0.000 0.456 38 R N 0.281 120.499 120.500 -0.470 0.000 2.075 38 R HA 0.054 4.385 4.340 -0.015 0.000 0.232 38 R C 2.127 178.183 176.300 -0.406 0.000 1.126 38 R CA 1.084 56.746 56.100 -0.730 0.000 0.963 38 R CB -0.324 29.379 30.300 -0.995 0.000 0.858 38 R HN 0.319 nan 8.270 nan 0.000 0.435 39 I N 0.459 120.741 120.570 -0.479 0.000 2.315 39 I HA -0.256 3.905 4.170 -0.015 0.000 0.248 39 I C 2.296 178.248 176.117 -0.275 0.000 1.117 39 I CA 1.046 62.067 61.300 -0.465 0.000 1.404 39 I CB -0.872 36.879 38.000 -0.416 0.000 1.071 39 I HN 0.273 nan 8.210 nan 0.000 0.419 40 C N 0.379 119.574 119.300 -0.175 0.000 2.425 40 C HA -0.212 4.239 4.460 -0.015 0.000 0.277 40 C C 2.802 177.728 174.990 -0.107 0.000 1.280 40 C CA 0.416 59.358 59.018 -0.127 0.000 1.744 40 C CB -1.249 26.432 27.740 -0.098 0.000 1.989 40 C HN 0.489 nan 8.230 nan 0.000 0.491 41 F N 2.701 122.571 119.950 -0.133 0.000 2.102 41 F HA -0.126 4.393 4.527 -0.013 0.000 0.298 41 F C 2.105 177.891 175.800 -0.024 0.000 1.105 41 F CA 1.920 59.959 58.000 0.065 0.000 1.239 41 F CB -0.546 38.603 39.000 0.248 0.000 0.991 41 F HN 0.174 nan 8.300 nan 0.000 0.474 42 N N 0.881 119.658 118.700 0.128 0.000 2.166 42 N HA -0.165 4.566 4.740 -0.015 0.000 0.186 42 N C 2.014 177.378 175.510 -0.242 0.000 1.019 42 N CA 1.782 54.737 53.050 -0.160 0.000 0.856 42 N CB -0.501 37.496 38.487 -0.816 0.000 0.993 42 N HN 0.382 nan 8.380 nan 0.000 0.426 43 I N 0.199 120.615 120.570 -0.257 0.000 2.286 43 I HA -0.153 4.008 4.170 -0.015 0.000 0.248 43 I C 2.308 178.279 176.117 -0.244 0.000 1.115 43 I CA 1.163 62.374 61.300 -0.149 0.000 1.392 43 I CB -0.541 37.405 38.000 -0.090 0.000 1.065 43 I HN 0.158 nan 8.210 nan 0.000 0.418 44 G N -0.076 108.392 108.800 -0.554 0.000 2.422 44 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.218 44 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.218 44 G C 1.695 176.212 174.900 -0.637 0.000 1.146 44 G CA 0.910 45.341 45.100 -1.116 0.000 0.769 44 G HN 0.403 nan 8.290 nan 0.000 0.547 45 C N 0.526 119.615 119.300 -0.351 0.000 2.440 45 C HA 0.048 4.499 4.460 -0.015 0.000 0.278 45 C C 2.973 177.900 174.990 -0.104 0.000 1.295 45 C CA 0.750 59.710 59.018 -0.097 0.000 1.738 45 C CB -0.557 27.158 27.740 -0.040 0.000 1.987 45 C HN 0.366 nan 8.230 nan 0.000 0.492 46 M N -0.628 118.927 119.600 -0.075 0.000 2.132 46 M HA -0.058 4.413 4.480 -0.015 0.000 0.263 46 M C 1.937 178.167 176.300 -0.116 0.000 1.065 46 M CA 1.686 56.948 55.300 -0.062 0.000 1.122 46 M CB -1.492 31.125 32.600 0.029 0.000 1.365 46 M HN 0.386 nan 8.290 nan 0.000 0.411 47 Y N 1.027 121.261 120.300 -0.110 0.000 2.274 47 Y HA -0.142 4.398 4.550 -0.016 0.000 0.290 47 Y C 2.663 178.486 175.900 -0.127 0.000 1.145 47 Y CA 1.435 59.466 58.100 -0.116 0.000 1.203 47 Y CB -1.239 37.127 38.460 -0.156 0.000 0.984 47 Y HN 0.282 nan 8.280 nan 0.000 0.533 48 T N 0.274 114.832 114.554 0.007 0.000 2.708 48 T HA -0.167 4.174 4.350 -0.015 0.000 0.266 48 T C 2.019 176.659 174.700 -0.100 0.000 1.037 48 T CA 1.762 63.842 62.100 -0.035 0.000 1.146 48 T CB -0.455 68.401 68.868 -0.020 0.000 0.865 48 T HN 0.254 nan 8.240 nan 0.000 0.435 49 I N 0.720 121.170 120.570 -0.201 0.000 2.394 49 I HA -0.037 4.124 4.170 -0.015 0.000 0.251 49 I C 1.777 177.766 176.117 -0.213 0.000 1.136 49 I CA 1.036 62.135 61.300 -0.336 0.000 1.425 49 I CB -0.346 37.187 38.000 -0.777 0.000 1.079 49 I HN 0.174 nan 8.210 nan 0.000 0.425 50 L N 0.996 122.156 121.223 -0.105 0.000 2.599 50 L HA 0.041 4.372 4.340 -0.015 0.000 0.230 50 L C 0.524 177.407 176.870 0.022 0.000 1.141 50 L CA 0.142 54.981 54.840 -0.001 0.000 0.877 50 L CB -0.145 41.946 42.059 0.053 0.000 1.009 50 L HN 0.198 nan 8.230 nan 0.000 0.447 51 K N -0.110 120.285 120.400 -0.008 0.000 3.230 51 K HA -0.197 4.115 4.320 -0.015 0.000 0.285 51 K C -0.088 176.510 176.600 -0.003 0.000 1.196 51 K CA 0.458 56.738 56.287 -0.011 0.000 0.838 51 K CB -2.271 30.222 32.500 -0.011 0.000 1.262 51 K HN 0.318 nan 8.250 nan 0.000 0.492 52 N N 1.366 120.078 118.700 0.021 0.000 2.817 52 N HA 0.187 4.918 4.740 -0.015 0.000 0.234 52 N C 1.115 176.571 175.510 -0.090 0.000 1.066 52 N CA -0.338 52.690 53.050 -0.036 0.000 0.926 52 N CB 0.441 38.901 38.487 -0.045 0.000 1.176 52 N HN -0.041 nan 8.380 nan 0.000 0.506 53 M N 0.712 120.265 119.600 -0.079 0.000 2.159 53 M HA -0.095 4.376 4.480 -0.015 0.000 0.263 53 M C 1.490 177.724 176.300 -0.110 0.000 1.063 53 M CA 1.261 56.513 55.300 -0.081 0.000 1.110 53 M CB -1.245 31.318 32.600 -0.062 0.000 1.374 53 M HN 0.305 nan 8.290 nan 0.000 0.411 54 T N 0.508 114.984 114.554 -0.130 0.000 2.737 54 T HA -0.097 4.244 4.350 -0.015 0.000 0.265 54 T C 1.772 176.336 174.700 -0.226 0.000 1.038 54 T CA 1.134 63.150 62.100 -0.141 0.000 1.144 54 T CB -0.067 68.726 68.868 -0.126 0.000 0.866 54 T HN 0.300 nan 8.240 nan 0.000 0.434 55 E N 1.265 121.236 120.200 -0.382 0.000 2.150 55 E HA 0.053 4.395 4.350 -0.015 0.000 0.193 55 E C 2.484 178.786 176.600 -0.497 0.000 0.985 55 E CA 0.895 56.920 56.400 -0.626 0.000 0.814 55 E CB -0.504 28.358 29.700 -1.396 0.000 0.752 55 E HN 0.502 nan 8.360 nan 0.000 0.466 56 A N 1.449 124.066 122.820 -0.339 0.000 1.877 56 A HA -0.226 4.085 4.320 -0.015 0.000 0.216 56 A C 2.171 179.588 177.584 -0.278 0.000 1.186 56 A CA 1.714 53.589 52.037 -0.271 0.000 0.620 56 A CB -0.502 18.432 19.000 -0.110 0.000 0.822 56 A HN 0.284 nan 8.150 nan 0.000 0.443 57 E N -0.147 119.969 120.200 -0.141 0.000 2.085 57 E HA -0.262 4.079 4.350 -0.015 0.000 0.194 57 E C 2.110 178.659 176.600 -0.085 0.000 0.994 57 E CA 1.588 57.941 56.400 -0.078 0.000 0.801 57 E CB -0.151 29.506 29.700 -0.071 0.000 0.743 57 E HN 0.612 nan 8.360 nan 0.000 0.453 58 K N 0.081 120.401 120.400 -0.135 0.000 2.032 58 K HA -0.188 4.123 4.320 -0.015 0.000 0.209 58 K C 2.049 178.570 176.600 -0.133 0.000 1.048 58 K CA 1.297 57.513 56.287 -0.119 0.000 0.927 58 K CB -0.208 32.205 32.500 -0.145 0.000 0.712 58 K HN 0.155 nan 8.250 nan 0.000 0.441 59 A N 0.587 123.277 122.820 -0.216 0.000 1.877 59 A HA -0.126 4.185 4.320 -0.015 0.000 0.216 59 A C 1.893 179.331 177.584 -0.243 0.000 1.186 59 A CA 1.339 53.222 52.037 -0.257 0.000 0.620 59 A CB -0.740 18.044 19.000 -0.359 0.000 0.822 59 A HN 0.347 nan 8.150 nan 0.000 0.443 60 F N 0.624 120.490 119.950 -0.139 0.000 2.234 60 F HA -0.074 4.446 4.527 -0.012 0.000 0.299 60 F C 2.692 178.407 175.800 -0.141 0.000 1.087 60 F CA 1.536 59.440 58.000 -0.160 0.000 1.340 60 F CB -1.185 37.678 39.000 -0.228 0.000 1.031 60 F HN 0.123 nan 8.300 nan 0.000 0.500 61 T N -0.558 114.023 114.554 0.044 0.000 2.821 61 T HA -0.188 4.153 4.350 -0.015 0.000 0.267 61 T C 2.097 176.776 174.700 -0.034 0.000 1.046 61 T CA 1.338 63.437 62.100 -0.002 0.000 1.139 61 T CB -0.168 68.702 68.868 0.003 0.000 0.871 61 T HN -0.019 nan 8.240 nan 0.000 0.454 62 R N 1.379 121.850 120.500 -0.048 0.000 2.092 62 R HA 0.075 4.406 4.340 -0.015 0.000 0.231 62 R C 2.602 178.863 176.300 -0.065 0.000 1.119 62 R CA 1.641 57.702 56.100 -0.064 0.000 0.970 62 R CB -1.073 29.180 30.300 -0.079 0.000 0.864 62 R HN 0.260 nan 8.270 nan 0.000 0.440 63 S N -0.315 115.362 115.700 -0.038 0.000 2.356 63 S HA -0.064 4.397 4.470 -0.015 0.000 0.223 63 S C 1.903 176.467 174.600 -0.059 0.000 1.032 63 S CA 1.469 59.659 58.200 -0.016 0.000 1.005 63 S CB -0.251 63.020 63.200 0.118 0.000 0.867 63 S HN 0.402 nan 8.310 nan 0.000 0.449 64 I N 1.868 122.375 120.570 -0.106 0.000 2.226 64 I HA -0.168 3.993 4.170 -0.015 0.000 0.245 64 I C 2.119 178.157 176.117 -0.131 0.000 1.100 64 I CA 1.046 62.207 61.300 -0.232 0.000 1.374 64 I CB -0.455 37.302 38.000 -0.405 0.000 1.057 64 I HN 0.298 nan 8.210 nan 0.000 0.413 65 N N 0.678 119.326 118.700 -0.086 0.000 2.289 65 N HA -0.119 4.612 4.740 -0.015 0.000 0.184 65 N C 1.778 177.250 175.510 -0.063 0.000 1.016 65 N CA 0.905 53.920 53.050 -0.059 0.000 0.872 65 N CB -0.213 38.245 38.487 -0.049 0.000 0.973 65 N HN 0.271 nan 8.380 nan 0.000 0.433 66 R N 0.238 120.694 120.500 -0.074 0.000 2.240 66 R HA 0.059 4.390 4.340 -0.015 0.000 0.203 66 R C -0.312 175.964 176.300 -0.041 0.000 1.011 66 R CA 0.387 56.443 56.100 -0.074 0.000 1.007 66 R CB 0.129 30.366 30.300 -0.105 0.000 0.911 66 R HN 0.111 nan 8.270 nan 0.000 0.468 67 D N -0.108 120.266 120.400 -0.044 0.000 2.445 67 D HA 0.109 4.740 4.640 -0.015 0.000 0.236 67 D C -0.225 176.060 176.300 -0.025 0.000 1.315 67 D CA -0.204 53.788 54.000 -0.013 0.000 0.924 67 D CB 0.641 41.449 40.800 0.012 0.000 1.447 67 D HN -0.301 nan 8.370 nan 0.000 0.532 68 K N 0.166 120.507 120.400 -0.097 0.000 2.519 68 K HA 0.006 4.317 4.320 -0.015 0.000 0.196 68 K C 0.780 177.371 176.600 -0.015 0.000 1.041 68 K CA 0.925 57.163 56.287 -0.081 0.000 0.954 68 K CB -0.239 32.139 32.500 -0.204 0.000 0.774 68 K HN 0.506 nan 8.250 nan 0.000 0.480 69 H N -1.280 117.925 119.070 0.226 0.000 2.672 69 H HA 0.181 4.731 4.556 -0.011 0.000 0.277 69 H C -0.546 174.938 175.328 0.260 0.000 1.074 69 H CA -0.571 55.612 56.048 0.225 0.000 1.173 69 H CB 0.445 30.287 29.762 0.134 0.000 1.558 69 H HN -0.084 nan 8.280 nan 0.000 0.539 70 L N 1.808 123.230 121.223 0.332 0.000 2.404 70 L HA 0.260 4.591 4.340 -0.015 0.000 0.277 70 L C 1.304 178.411 176.870 0.395 0.000 1.184 70 L CA -0.139 54.876 54.840 0.292 0.000 1.013 70 L CB -0.566 41.570 42.059 0.128 0.000 1.318 70 L HN 0.213 nan 8.230 nan 0.000 0.435 71 A N 3.774 126.867 122.820 0.454 0.000 1.903 71 A HA -0.213 4.098 4.320 -0.015 0.000 0.219 71 A C 2.051 179.903 177.584 0.448 0.000 1.191 71 A CA 2.149 54.468 52.037 0.470 0.000 0.638 71 A CB -0.808 18.406 19.000 0.356 0.000 0.823 71 A HN 0.583 nan 8.150 nan 0.000 0.451 72 V N -0.498 119.609 119.914 0.321 0.000 2.759 72 V HA -0.086 4.025 4.120 -0.015 0.000 0.256 72 V C 2.622 178.908 176.094 0.320 0.000 1.080 72 V CA 1.934 64.352 62.300 0.197 0.000 1.101 72 V CB -0.641 30.991 31.823 -0.318 0.000 0.698 72 V HN 0.624 nan 8.190 nan 0.000 0.477 73 A N -1.178 121.800 122.820 0.264 0.000 1.897 73 A HA -0.140 4.171 4.320 -0.015 0.000 0.215 73 A C 1.947 179.556 177.584 0.043 0.000 1.181 73 A CA 1.751 53.929 52.037 0.235 0.000 0.620 73 A CB -0.712 18.337 19.000 0.082 0.000 0.821 73 A HN 0.624 nan 8.150 nan 0.000 0.443 74 Y N -1.586 118.808 120.300 0.157 0.000 2.200 74 Y HA -0.136 4.406 4.550 -0.013 0.000 0.290 74 Y C 2.140 178.097 175.900 0.095 0.000 1.137 74 Y CA 1.541 59.708 58.100 0.113 0.000 1.163 74 Y CB -0.667 37.880 38.460 0.144 0.000 0.988 74 Y HN 0.431 nan 8.280 nan 0.000 0.518 75 F N 0.922 120.988 119.950 0.195 0.000 2.095 75 F HA -0.288 4.233 4.527 -0.010 0.000 0.298 75 F C 2.481 178.254 175.800 -0.045 0.000 1.104 75 F CA 1.960 60.025 58.000 0.108 0.000 1.232 75 F CB -0.385 38.710 39.000 0.157 0.000 0.987 75 F HN 0.005 nan 8.300 nan 0.000 0.475 76 Q N 0.644 120.446 119.800 0.004 0.000 2.079 76 Q HA -0.183 4.148 4.340 -0.015 0.000 0.200 76 Q C 2.428 177.931 176.000 -0.828 0.000 0.974 76 Q CA 1.839 57.369 55.803 -0.455 0.000 0.840 76 Q CB -0.414 27.931 28.738 -0.656 0.000 0.898 76 Q HN 0.443 nan 8.270 nan 0.000 0.430 77 R N -1.099 118.951 120.500 -0.750 0.000 2.115 77 R HA -0.067 4.264 4.340 -0.015 0.000 0.230 77 R C 2.042 178.057 176.300 -0.475 0.000 1.111 77 R CA 1.292 56.988 56.100 -0.674 0.000 0.976 77 R CB -0.531 29.544 30.300 -0.374 0.000 0.870 77 R HN 0.422 nan 8.270 nan 0.000 0.445 78 G N 0.606 109.271 108.800 -0.225 0.000 2.418 78 G HA2 -0.218 3.733 3.960 -0.015 0.000 0.217 78 G HA3 -0.218 3.733 3.960 -0.015 0.000 0.217 78 G C 1.287 176.123 174.900 -0.106 0.000 1.158 78 G CA 0.442 45.518 45.100 -0.040 0.000 0.771 78 G HN 0.168 nan 8.290 nan 0.000 0.545 79 M N 0.046 119.462 119.600 -0.307 0.000 2.374 79 M HA 0.154 4.625 4.480 -0.015 0.000 0.264 79 M C 2.288 178.540 176.300 -0.081 0.000 1.067 79 M CA 0.406 55.583 55.300 -0.205 0.000 1.103 79 M CB -0.827 31.547 32.600 -0.377 0.000 1.402 79 M HN 0.293 nan 8.290 nan 0.000 0.444 80 L N -0.677 120.411 121.223 -0.224 0.000 2.095 80 L HA -0.105 4.226 4.340 -0.015 0.000 0.204 80 L C 2.073 178.877 176.870 -0.110 0.000 1.080 80 L CA 1.705 56.429 54.840 -0.193 0.000 0.759 80 L CB -0.830 41.061 42.059 -0.280 0.000 0.914 80 L HN 0.101 nan 8.230 nan 0.000 0.439 81 Y N -1.314 118.954 120.300 -0.053 0.000 2.256 81 Y HA -0.278 4.262 4.550 -0.016 0.000 0.288 81 Y C 2.521 178.384 175.900 -0.062 0.000 1.155 81 Y CA 1.618 59.681 58.100 -0.062 0.000 1.203 81 Y CB -1.220 37.210 38.460 -0.050 0.000 0.980 81 Y HN 0.392 nan 8.280 nan 0.000 0.530 82 Y N 1.072 121.409 120.300 0.062 0.000 2.181 82 Y HA -0.259 4.283 4.550 -0.013 0.000 0.288 82 Y C 2.114 178.030 175.900 0.026 0.000 1.146 82 Y CA 1.713 59.854 58.100 0.069 0.000 1.164 82 Y CB -0.677 37.851 38.460 0.113 0.000 0.982 82 Y HN 0.178 nan 8.280 nan 0.000 0.515 83 Q N -0.723 118.914 119.800 -0.273 0.000 2.226 83 Q HA -0.133 4.198 4.340 -0.015 0.000 0.204 83 Q C 1.448 177.282 176.000 -0.278 0.000 0.975 83 Q CA 1.841 57.435 55.803 -0.348 0.000 0.866 83 Q CB -0.230 28.411 28.738 -0.161 0.000 0.915 83 Q HN 0.646 nan 8.270 nan 0.000 0.440 84 T N -3.409 111.024 114.554 -0.201 0.000 3.186 84 T HA 0.205 4.546 4.350 -0.015 0.000 0.257 84 T C -0.093 174.449 174.700 -0.262 0.000 1.029 84 T CA -0.164 61.832 62.100 -0.172 0.000 0.916 84 T CB 0.195 69.014 68.868 -0.082 0.000 1.041 84 T HN 0.264 nan 8.240 nan 0.000 0.562 85 E N 0.523 120.476 120.200 -0.411 0.000 2.971 85 E HA -0.173 4.168 4.350 -0.015 0.000 0.278 85 E C -0.438 175.593 176.600 -0.948 0.000 1.009 85 E CA 0.481 56.412 56.400 -0.781 0.000 0.862 85 E CB -1.294 28.104 29.700 -0.504 0.000 1.436 85 E HN 0.622 nan 8.360 nan 0.000 0.434 86 K N 0.727 120.818 120.400 -0.515 0.000 2.333 86 K HA 0.122 4.433 4.320 -0.015 0.000 0.241 86 K C 0.218 176.656 176.600 -0.271 0.000 1.193 86 K CA -0.266 55.804 56.287 -0.362 0.000 1.142 86 K CB 0.124 32.488 32.500 -0.226 0.000 1.731 86 K HN 0.154 nan 8.250 nan 0.000 0.344 87 Y N 0.571 120.839 120.300 -0.053 0.000 2.207 87 Y HA -0.247 4.293 4.550 -0.016 0.000 0.287 87 Y C 1.675 177.492 175.900 -0.139 0.000 1.156 87 Y CA 1.027 59.081 58.100 -0.077 0.000 1.182 87 Y CB -0.208 38.181 38.460 -0.118 0.000 0.979 87 Y HN 0.440 nan 8.280 nan 0.000 0.521 88 D N -0.143 120.245 120.400 -0.021 0.000 2.117 88 D HA -0.112 4.519 4.640 -0.015 0.000 0.198 88 D C 2.276 178.504 176.300 -0.121 0.000 0.982 88 D CA 0.973 54.926 54.000 -0.079 0.000 0.828 88 D CB -0.339 40.417 40.800 -0.072 0.000 0.967 88 D HN 0.308 nan 8.370 nan 0.000 0.464 89 L N 0.730 121.826 121.223 -0.211 0.000 2.093 89 L HA -0.107 4.224 4.340 -0.015 0.000 0.208 89 L C 2.556 179.356 176.870 -0.118 0.000 1.085 89 L CA 0.864 55.493 54.840 -0.351 0.000 0.755 89 L CB -0.370 41.120 42.059 -0.948 0.000 0.904 89 L HN -0.034 nan 8.230 nan 0.000 0.435 90 A N 0.555 123.376 122.820 0.001 0.000 1.877 90 A HA -0.195 4.116 4.320 -0.015 0.000 0.216 90 A C 2.197 179.803 177.584 0.037 0.000 1.186 90 A CA 1.556 53.669 52.037 0.127 0.000 0.620 90 A CB -0.646 18.454 19.000 0.167 0.000 0.822 90 A HN 0.333 nan 8.150 nan 0.000 0.443 91 I N -0.588 119.954 120.570 -0.047 0.000 2.226 91 I HA -0.276 3.885 4.170 -0.015 0.000 0.245 91 I C 2.562 178.659 176.117 -0.033 0.000 1.100 91 I CA 1.871 63.105 61.300 -0.111 0.000 1.374 91 I CB -0.264 37.570 38.000 -0.277 0.000 1.057 91 I HN 0.394 nan 8.210 nan 0.000 0.413 92 K N 0.861 121.250 120.400 -0.018 0.000 2.032 92 K HA -0.243 4.068 4.320 -0.015 0.000 0.209 92 K C 1.697 178.334 176.600 0.061 0.000 1.048 92 K CA 2.022 58.317 56.287 0.014 0.000 0.927 92 K CB -0.029 32.470 32.500 -0.001 0.000 0.712 92 K HN 0.203 nan 8.250 nan 0.000 0.441 93 D N 0.631 121.101 120.400 0.117 0.000 2.117 93 D HA -0.109 4.522 4.640 -0.015 0.000 0.198 93 D C 1.965 178.358 176.300 0.155 0.000 0.982 93 D CA 0.872 54.990 54.000 0.196 0.000 0.828 93 D CB -0.054 40.901 40.800 0.259 0.000 0.967 93 D HN 0.216 nan 8.370 nan 0.000 0.464 94 L N 0.481 121.768 121.223 0.105 0.000 2.093 94 L HA -0.124 4.207 4.340 -0.015 0.000 0.208 94 L C 2.318 179.258 176.870 0.117 0.000 1.085 94 L CA 1.042 55.957 54.840 0.126 0.000 0.755 94 L CB -0.174 41.932 42.059 0.079 0.000 0.904 94 L HN -0.044 nan 8.230 nan 0.000 0.435 95 K N -0.364 120.077 120.400 0.069 0.000 2.148 95 K HA -0.199 4.112 4.320 -0.015 0.000 0.204 95 K C 2.024 178.630 176.600 0.010 0.000 1.050 95 K CA 1.052 57.371 56.287 0.054 0.000 0.942 95 K CB 0.048 32.575 32.500 0.046 0.000 0.724 95 K HN 0.081 nan 8.250 nan 0.000 0.446 96 E N 1.092 121.267 120.200 -0.041 0.000 2.107 96 E HA -0.067 4.274 4.350 -0.015 0.000 0.191 96 E C 1.685 178.147 176.600 -0.231 0.000 0.982 96 E CA 1.170 57.443 56.400 -0.211 0.000 0.809 96 E CB -0.073 29.385 29.700 -0.402 0.000 0.756 96 E HN 0.248 nan 8.360 nan 0.000 0.459 97 A N 0.556 123.355 122.820 -0.034 0.000 1.902 97 A HA -0.150 4.161 4.320 -0.015 0.000 0.217 97 A C 2.166 179.816 177.584 0.110 0.000 1.181 97 A CA 1.555 53.671 52.037 0.132 0.000 0.623 97 A CB -0.795 18.405 19.000 0.334 0.000 0.818 97 A HN 0.384 nan 8.150 nan 0.000 0.443 98 L N -0.194 121.088 121.223 0.098 0.000 2.046 98 L HA -0.111 4.221 4.340 -0.015 0.000 0.208 98 L C 2.106 179.002 176.870 0.044 0.000 1.077 98 L CA 1.534 56.425 54.840 0.084 0.000 0.747 98 L CB -0.398 41.714 42.059 0.089 0.000 0.896 98 L HN 0.332 nan 8.230 nan 0.000 0.432 99 I N -0.394 120.182 120.570 0.011 0.000 2.208 99 I HA -0.257 3.904 4.170 -0.015 0.000 0.245 99 I C 2.244 178.367 176.117 0.010 0.000 1.097 99 I CA 1.153 62.452 61.300 -0.002 0.000 1.363 99 I CB -1.192 36.787 38.000 -0.035 0.000 1.051 99 I HN 0.435 nan 8.210 nan 0.000 0.413 100 Q N 0.179 119.985 119.800 0.009 0.000 2.488 100 Q HA -0.000 4.331 4.340 -0.015 0.000 0.211 100 Q C 2.201 178.245 176.000 0.075 0.000 0.967 100 Q CA 0.603 56.448 55.803 0.070 0.000 0.926 100 Q CB -0.085 28.726 28.738 0.121 0.000 0.992 100 Q HN 0.548 nan 8.270 nan 0.000 0.506 101 L N -0.188 121.067 121.223 0.053 0.000 2.492 101 L HA 0.064 4.395 4.340 -0.015 0.000 0.223 101 L C 0.349 177.221 176.870 0.004 0.000 1.132 101 L CA 0.055 54.910 54.840 0.027 0.000 0.850 101 L CB -0.045 42.028 42.059 0.023 0.000 0.966 101 L HN 0.153 nan 8.230 nan 0.000 0.454 102 R N 0.193 120.699 120.500 0.010 0.000 3.333 102 R HA -0.227 4.104 4.340 -0.015 0.000 0.256 102 R C 1.098 177.395 176.300 -0.005 0.000 1.010 102 R CA 0.262 56.361 56.100 -0.002 0.000 0.680 102 R CB -2.278 28.013 30.300 -0.016 0.000 1.102 102 R HN 0.613 nan 8.270 nan 0.000 0.440 103 G N -1.119 107.683 108.800 0.003 0.000 2.184 103 G HA2 -0.347 3.604 3.960 -0.015 0.000 0.264 103 G HA3 -0.347 3.604 3.960 -0.015 0.000 0.264 103 G C 0.160 175.059 174.900 -0.002 0.000 0.975 103 G CA 0.374 45.476 45.100 0.004 0.000 0.642 103 G HN 0.487 nan 8.290 nan 0.000 0.536 104 N N 0.250 118.942 118.700 -0.014 0.000 2.503 104 N HA 0.229 4.960 4.740 -0.015 0.000 0.267 104 N C 1.285 176.783 175.510 -0.021 0.000 1.214 104 N CA -0.319 52.715 53.050 -0.027 0.000 0.959 104 N CB 0.594 39.048 38.487 -0.054 0.000 1.142 104 N HN 0.155 nan 8.380 nan 0.000 0.455 105 Q N 0.236 120.027 119.800 -0.015 0.000 2.167 105 Q HA -0.003 4.328 4.340 -0.015 0.000 0.202 105 Q C 0.444 176.434 176.000 -0.017 0.000 0.970 105 Q CA 1.129 56.946 55.803 0.023 0.000 0.855 105 Q CB 0.030 28.804 28.738 0.061 0.000 0.911 105 Q HN 0.629 nan 8.270 nan 0.000 0.438 106 L N -4.561 116.576 121.223 -0.143 0.000 2.999 106 L HA 0.544 4.875 4.340 -0.015 0.000 0.274 106 L C -1.399 175.270 176.870 -0.336 0.000 1.044 106 L CA -0.929 53.706 54.840 -0.342 0.000 0.943 106 L CB 1.385 42.975 42.059 -0.782 0.000 1.522 106 L HN -0.249 nan 8.230 nan 0.000 0.400 107 I N 1.237 121.546 120.570 -0.436 0.000 2.478 107 I HA 0.354 4.515 4.170 -0.015 0.000 0.287 107 I C -1.477 174.257 176.117 -0.638 0.000 1.042 107 I CA -0.241 60.765 61.300 -0.490 0.000 1.067 107 I CB 1.895 39.589 38.000 -0.509 0.000 1.233 107 I HN 0.624 nan 8.210 nan 0.000 0.431 108 D N 5.202 125.288 120.400 -0.523 0.000 2.249 108 D HA 0.180 4.811 4.640 -0.015 0.000 0.246 108 D C -0.201 175.856 176.300 -0.404 0.000 1.114 108 D CA 0.013 53.772 54.000 -0.402 0.000 0.854 108 D CB 1.030 41.678 40.800 -0.253 0.000 1.132 108 D HN 0.313 nan 8.370 nan 0.000 0.461 109 Y N 2.429 122.693 120.300 -0.059 0.000 2.493 109 Y HA 0.113 4.662 4.550 -0.002 0.000 0.275 109 Y C 2.151 178.075 175.900 0.040 0.000 1.183 109 Y CA -0.115 57.997 58.100 0.021 0.000 1.258 109 Y CB 0.208 38.683 38.460 0.025 0.000 1.108 109 Y HN 0.422 nan 8.280 nan 0.000 0.521 110 K N 0.679 121.131 120.400 0.087 0.000 2.074 110 K HA -0.237 4.074 4.320 -0.015 0.000 0.209 110 K C 1.899 178.556 176.600 0.094 0.000 1.048 110 K CA 1.714 58.045 56.287 0.074 0.000 0.926 110 K CB -0.319 32.192 32.500 0.019 0.000 0.713 110 K HN 0.354 nan 8.250 nan 0.000 0.444 111 I N 1.157 121.774 120.570 0.078 0.000 2.567 111 I HA -0.173 3.988 4.170 -0.015 0.000 0.257 111 I C 1.396 177.600 176.117 0.145 0.000 1.184 111 I CA 1.235 62.584 61.300 0.082 0.000 1.451 111 I CB 0.118 38.145 38.000 0.045 0.000 1.089 111 I HN 0.215 nan 8.210 nan 0.000 0.441 112 L N -0.452 120.916 121.223 0.242 0.000 2.607 112 L HA 0.319 4.650 4.340 -0.015 0.000 0.228 112 L C 1.498 178.632 176.870 0.440 0.000 1.123 112 L CA 0.578 55.618 54.840 0.332 0.000 0.890 112 L CB -0.349 41.979 42.059 0.449 0.000 1.103 112 L HN 0.438 nan 8.230 nan 0.000 0.468 113 G N 1.072 110.055 108.800 0.304 0.000 2.157 113 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.239 113 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.239 113 G C -0.267 174.748 174.900 0.193 0.000 0.982 113 G CA 0.059 45.306 45.100 0.245 0.000 0.650 113 G HN 0.181 nan 8.290 nan 0.000 0.527 114 L N 1.015 122.308 121.223 0.117 0.000 2.298 114 L HA 0.669 5.000 4.340 -0.015 0.000 0.284 114 L C 0.244 177.125 176.870 0.018 0.000 1.013 114 L CA -0.899 53.849 54.840 -0.152 0.000 0.824 114 L CB 1.348 42.915 42.059 -0.819 0.000 1.221 114 L HN 0.054 nan 8.230 nan 0.000 0.418 115 Q N 5.505 125.331 119.800 0.043 0.000 3.004 115 Q HA 0.213 4.545 4.340 -0.015 0.000 0.256 115 Q C -1.454 174.654 176.000 0.180 0.000 1.387 115 Q CA 0.372 56.228 55.803 0.088 0.000 0.962 115 Q CB -0.375 28.405 28.738 0.070 0.000 1.676 115 Q HN 0.547 nan 8.270 nan 0.000 0.568 116 F N 0.202 120.146 119.950 -0.010 0.000 2.628 116 F HA 0.360 4.883 4.527 -0.008 0.000 0.309 116 F C -1.141 174.672 175.800 0.023 0.000 1.108 116 F CA -0.899 57.103 58.000 0.004 0.000 0.971 116 F CB 1.524 40.501 39.000 -0.040 0.000 1.279 116 F HN -0.134 nan 8.300 nan 0.000 0.441 117 K N 5.662 125.516 120.400 -0.910 0.000 2.307 117 K HA 0.522 4.833 4.320 -0.015 0.000 0.263 117 K C -1.562 174.333 176.600 -1.176 0.000 0.973 117 K CA -0.957 54.828 56.287 -0.838 0.000 0.846 117 K CB 2.004 34.097 32.500 -0.678 0.000 1.100 117 K HN 0.519 nan 8.250 nan 0.000 0.438 118 L N 4.973 125.783 121.223 -0.688 0.000 2.259 118 L HA 0.388 4.719 4.340 -0.015 0.000 0.288 118 L C -1.351 175.284 176.870 -0.391 0.000 1.051 118 L CA -0.046 54.570 54.840 -0.373 0.000 0.824 118 L CB -0.161 41.919 42.059 0.034 0.000 1.206 118 L HN 0.387 nan 8.230 nan 0.000 0.429 119 F N 3.648 123.479 119.950 -0.198 0.000 2.394 119 F HA 0.449 4.965 4.527 -0.020 0.000 0.340 119 F C 1.513 177.255 175.800 -0.097 0.000 1.105 119 F CA 0.179 58.097 58.000 -0.136 0.000 1.124 119 F CB 1.440 40.348 39.000 -0.154 0.000 1.145 119 F HN 0.669 nan 8.300 nan 0.000 0.505 120 A N 1.923 124.804 122.820 0.101 0.000 1.940 120 A HA -0.232 4.079 4.320 -0.015 0.000 0.219 120 A C 2.220 179.848 177.584 0.073 0.000 1.176 120 A CA 1.901 53.984 52.037 0.077 0.000 0.631 120 A CB -1.428 17.604 19.000 0.054 0.000 0.814 120 A HN 1.026 nan 8.150 nan 0.000 0.446 121 C N -0.723 118.585 119.300 0.013 0.000 2.422 121 C HA -0.033 4.418 4.460 -0.015 0.000 0.279 121 C C 2.163 177.137 174.990 -0.026 0.000 1.305 121 C CA 1.103 60.081 59.018 -0.066 0.000 1.757 121 C CB -1.391 26.191 27.740 -0.263 0.000 1.962 121 C HN 0.643 nan 8.230 nan 0.000 0.499 122 E N 0.992 121.176 120.200 -0.026 0.000 2.216 122 E HA -0.052 4.289 4.350 -0.015 0.000 0.192 122 E C 2.364 179.131 176.600 0.278 0.000 0.988 122 E CA 0.984 57.421 56.400 0.061 0.000 0.834 122 E CB -0.041 29.680 29.700 0.035 0.000 0.772 122 E HN 0.636 nan 8.360 nan 0.000 0.479 123 V N 1.642 121.709 119.914 0.254 0.000 2.358 123 V HA -0.231 3.880 4.120 -0.015 0.000 0.246 123 V C 2.310 178.573 176.094 0.282 0.000 1.047 123 V CA 1.351 63.857 62.300 0.343 0.000 1.035 123 V CB -0.379 31.609 31.823 0.275 0.000 0.658 123 V HN 0.239 nan 8.190 nan 0.000 0.452 124 L N -1.213 120.140 121.223 0.218 0.000 2.083 124 L HA -0.212 4.119 4.340 -0.015 0.000 0.209 124 L C 2.477 179.497 176.870 0.250 0.000 1.083 124 L CA 1.951 56.908 54.840 0.195 0.000 0.752 124 L CB -0.674 41.469 42.059 0.140 0.000 0.899 124 L HN 0.422 nan 8.230 nan 0.000 0.433 125 Y N 1.106 121.482 120.300 0.127 0.000 2.165 125 Y HA -0.284 4.257 4.550 -0.016 0.000 0.286 125 Y C 2.358 178.420 175.900 0.270 0.000 1.155 125 Y CA 1.851 60.048 58.100 0.161 0.000 1.164 125 Y CB -0.100 38.416 38.460 0.093 0.000 0.978 125 Y HN 0.215 nan 8.280 nan 0.000 0.513 126 N N 0.272 119.216 118.700 0.407 0.000 2.300 126 N HA -0.084 4.647 4.740 -0.015 0.000 0.179 126 N C 1.841 177.446 175.510 0.158 0.000 1.016 126 N CA 1.526 54.728 53.050 0.253 0.000 0.876 126 N CB -0.279 38.348 38.487 0.234 0.000 0.979 126 N HN 0.442 nan 8.380 nan 0.000 0.432 127 I N 0.658 121.321 120.570 0.155 0.000 2.226 127 I HA -0.224 3.937 4.170 -0.015 0.000 0.245 127 I C 2.176 178.346 176.117 0.089 0.000 1.100 127 I CA 0.970 62.313 61.300 0.071 0.000 1.374 127 I CB -0.282 37.798 38.000 0.133 0.000 1.057 127 I HN 0.066 nan 8.210 nan 0.000 0.413 128 A N 0.679 123.614 122.820 0.192 0.000 1.933 128 A HA -0.264 4.048 4.320 -0.015 0.000 0.218 128 A C 2.232 179.867 177.584 0.084 0.000 1.175 128 A CA 1.436 53.604 52.037 0.217 0.000 0.628 128 A CB -0.968 18.154 19.000 0.203 0.000 0.814 128 A HN 0.472 nan 8.150 nan 0.000 0.444 129 F N 0.311 120.179 119.950 -0.136 0.000 2.126 129 F HA -0.214 4.304 4.527 -0.016 0.000 0.299 129 F C 2.172 177.710 175.800 -0.436 0.000 1.096 129 F CA 2.003 59.730 58.000 -0.455 0.000 1.255 129 F CB -0.201 38.451 39.000 -0.579 0.000 0.997 129 F HN 0.103 nan 8.300 nan 0.000 0.479 130 M N -0.724 118.624 119.600 -0.421 0.000 2.117 130 M HA -0.222 4.249 4.480 -0.015 0.000 0.262 130 M C 2.160 178.095 176.300 -0.608 0.000 1.065 130 M CA 1.562 56.533 55.300 -0.548 0.000 1.114 130 M CB -1.785 30.622 32.600 -0.321 0.000 1.361 130 M HN 0.232 nan 8.290 nan 0.000 0.408 131 Y N 0.606 120.676 120.300 -0.383 0.000 2.181 131 Y HA -0.091 4.448 4.550 -0.018 0.000 0.288 131 Y C 2.655 178.172 175.900 -0.639 0.000 1.146 131 Y CA 1.445 59.311 58.100 -0.390 0.000 1.164 131 Y CB -1.175 37.136 38.460 -0.248 0.000 0.982 131 Y HN 0.277 nan 8.280 nan 0.000 0.515 132 A N 0.092 122.548 122.820 -0.606 0.000 1.933 132 A HA -0.171 4.140 4.320 -0.015 0.000 0.218 132 A C 2.245 179.193 177.584 -1.061 0.000 1.175 132 A CA 1.533 52.917 52.037 -1.088 0.000 0.628 132 A CB -0.370 18.156 19.000 -0.789 0.000 0.814 132 A HN 0.181 nan 8.150 nan 0.000 0.444 133 K N 0.165 119.961 120.400 -1.007 0.000 2.209 133 K HA -0.065 4.246 4.320 -0.015 0.000 0.204 133 K C 1.277 177.411 176.600 -0.776 0.000 1.048 133 K CA 1.212 56.913 56.287 -0.976 0.000 0.940 133 K CB -0.193 31.471 32.500 -1.392 0.000 0.729 133 K HN 0.533 nan 8.250 nan 0.000 0.451 134 K N 0.780 120.782 120.400 -0.663 0.000 2.417 134 K HA 0.027 4.338 4.320 -0.015 0.000 0.196 134 K C -0.348 176.047 176.600 -0.342 0.000 1.023 134 K CA -0.017 56.039 56.287 -0.386 0.000 1.122 134 K CB 0.311 32.671 32.500 -0.233 0.000 0.850 134 K HN 0.146 nan 8.250 nan 0.000 0.521 135 E N 0.537 120.404 120.200 -0.554 0.000 2.791 135 E HA -0.214 4.127 4.350 -0.015 0.000 0.271 135 E C -0.927 175.339 176.600 -0.558 0.000 1.044 135 E CA 0.521 56.564 56.400 -0.595 0.000 0.814 135 E CB -1.377 28.242 29.700 -0.134 0.000 1.400 135 E HN 0.422 nan 8.360 nan 0.000 0.423 136 E N -0.211 119.656 120.200 -0.555 0.000 2.282 136 E HA 0.077 4.418 4.350 -0.015 0.000 0.247 136 E C 0.216 176.623 176.600 -0.322 0.000 1.113 136 E CA -0.369 55.859 56.400 -0.287 0.000 1.095 136 E CB -0.002 29.618 29.700 -0.134 0.000 1.328 136 E HN 0.283 nan 8.360 nan 0.000 0.463 137 W N 1.485 122.770 121.300 -0.026 0.000 2.392 137 W HA -0.121 4.530 4.660 -0.016 0.000 0.279 137 W C 2.308 178.813 176.519 -0.022 0.000 1.225 137 W CA 0.463 57.801 57.345 -0.011 0.000 1.233 137 W CB 0.095 29.561 29.460 0.010 0.000 1.122 137 W HN 0.329 nan 8.180 nan 0.000 0.561 138 K N 1.318 121.795 120.400 0.129 0.000 2.001 138 K HA -0.175 4.136 4.320 -0.015 0.000 0.208 138 K C 1.854 178.422 176.600 -0.053 0.000 1.048 138 K CA 1.486 57.803 56.287 0.051 0.000 0.932 138 K CB -0.199 32.310 32.500 0.015 0.000 0.715 138 K HN 0.009 nan 8.250 nan 0.000 0.437 139 K N 0.037 120.313 120.400 -0.206 0.000 2.147 139 K HA -0.095 4.216 4.320 -0.015 0.000 0.205 139 K C 2.092 178.504 176.600 -0.315 0.000 1.049 139 K CA 1.068 57.087 56.287 -0.446 0.000 0.936 139 K CB -0.080 31.801 32.500 -1.032 0.000 0.722 139 K HN 0.221 nan 8.250 nan 0.000 0.446 140 A N 1.508 124.248 122.820 -0.133 0.000 1.873 140 A HA -0.223 4.088 4.320 -0.015 0.000 0.215 140 A C 2.070 179.703 177.584 0.082 0.000 1.186 140 A CA 1.548 53.614 52.037 0.047 0.000 0.616 140 A CB -0.402 18.636 19.000 0.063 0.000 0.823 140 A HN 0.363 nan 8.150 nan 0.000 0.442 141 E N -0.107 120.149 120.200 0.094 0.000 2.077 141 E HA -0.224 4.117 4.350 -0.015 0.000 0.193 141 E C 1.890 178.523 176.600 0.055 0.000 0.989 141 E CA 1.344 57.800 56.400 0.094 0.000 0.800 141 E CB -0.123 29.660 29.700 0.138 0.000 0.746 141 E HN 0.756 nan 8.360 nan 0.000 0.452 142 E N 0.018 120.230 120.200 0.021 0.000 2.085 142 E HA -0.219 4.122 4.350 -0.015 0.000 0.194 142 E C 2.287 178.903 176.600 0.027 0.000 0.994 142 E CA 0.995 57.400 56.400 0.009 0.000 0.801 142 E CB 0.001 29.679 29.700 -0.036 0.000 0.743 142 E HN 0.250 nan 8.360 nan 0.000 0.453 143 Q N 0.392 120.216 119.800 0.041 0.000 2.079 143 Q HA -0.075 4.256 4.340 -0.015 0.000 0.200 143 Q C 2.411 178.459 176.000 0.079 0.000 0.974 143 Q CA 0.932 56.785 55.803 0.084 0.000 0.840 143 Q CB -0.200 28.629 28.738 0.152 0.000 0.898 143 Q HN 0.375 nan 8.270 nan 0.000 0.430 144 L N 0.192 121.455 121.223 0.066 0.000 2.141 144 L HA -0.126 4.205 4.340 -0.015 0.000 0.209 144 L C 2.418 179.301 176.870 0.022 0.000 1.094 144 L CA 0.851 55.713 54.840 0.037 0.000 0.763 144 L CB -0.611 41.440 42.059 -0.013 0.000 0.908 144 L HN 0.114 nan 8.230 nan 0.000 0.437 145 A N 0.418 123.256 122.820 0.031 0.000 1.908 145 A HA -0.185 4.126 4.320 -0.015 0.000 0.218 145 A C 2.234 179.837 177.584 0.032 0.000 1.181 145 A CA 1.474 53.532 52.037 0.034 0.000 0.627 145 A CB -0.669 18.359 19.000 0.047 0.000 0.818 145 A HN 0.363 nan 8.150 nan 0.000 0.445 146 L N -0.904 120.341 121.223 0.037 0.000 2.046 146 L HA -0.187 4.144 4.340 -0.015 0.000 0.208 146 L C 3.093 179.982 176.870 0.031 0.000 1.077 146 L CA 1.048 55.909 54.840 0.036 0.000 0.747 146 L CB -0.650 41.436 42.059 0.044 0.000 0.896 146 L HN 0.443 nan 8.230 nan 0.000 0.432 147 A N 0.434 123.276 122.820 0.036 0.000 1.933 147 A HA -0.227 4.084 4.320 -0.015 0.000 0.218 147 A C 2.443 180.023 177.584 -0.006 0.000 1.175 147 A CA 2.223 54.273 52.037 0.022 0.000 0.628 147 A CB -1.010 18.021 19.000 0.051 0.000 0.814 147 A HN 0.547 nan 8.150 nan 0.000 0.444 148 T N -2.953 111.600 114.554 -0.002 0.000 2.849 148 T HA -0.089 4.252 4.350 -0.015 0.000 0.270 148 T C 1.623 176.323 174.700 -0.002 0.000 1.066 148 T CA 1.842 63.936 62.100 -0.009 0.000 1.130 148 T CB -0.487 68.378 68.868 -0.004 0.000 0.864 148 T HN 0.245 nan 8.240 nan 0.000 0.481 149 S N 0.723 116.428 115.700 0.007 0.000 2.631 149 S HA 0.384 4.845 4.470 -0.015 0.000 0.217 149 S C 1.066 175.673 174.600 0.011 0.000 0.958 149 S CA 0.009 58.216 58.200 0.012 0.000 0.920 149 S CB -0.290 62.920 63.200 0.017 0.000 0.776 149 S HN 0.540 nan 8.310 nan 0.000 0.517 150 M N 0.725 120.325 119.600 0.000 0.000 2.603 150 M HA 0.214 4.685 4.480 -0.015 0.000 0.380 150 M C -0.537 175.751 176.300 -0.020 0.000 1.158 150 M CA -0.070 55.231 55.300 0.002 0.000 0.921 150 M CB 0.649 33.252 32.600 0.006 0.000 1.417 150 M HN -0.049 nan 8.290 nan 0.000 0.523 151 K N 0.324 120.713 120.400 -0.018 0.000 2.319 151 K HA 0.168 4.479 4.320 -0.015 0.000 0.265 151 K C 0.930 177.608 176.600 0.130 0.000 1.000 151 K CA 0.055 56.352 56.287 0.017 0.000 0.943 151 K CB 1.209 33.727 32.500 0.028 0.000 0.950 151 K HN -0.000 nan 8.250 nan 0.000 0.485 152 S N 1.143 117.060 115.700 0.361 0.000 3.084 152 S HA 0.040 4.501 4.470 -0.015 0.000 0.262 152 S C -0.421 174.086 174.600 -0.154 0.000 1.081 152 S CA -0.250 58.020 58.200 0.116 0.000 0.855 152 S CB 0.388 63.725 63.200 0.230 0.000 0.857 152 S HN 0.618 nan 8.310 nan 0.000 0.449 153 E N 0.951 120.757 120.200 -0.656 0.000 2.243 153 E HA 0.357 4.698 4.350 -0.015 0.000 0.260 153 E C -2.237 174.075 176.600 -0.480 0.000 0.985 153 E CA -2.240 53.761 56.400 -0.665 0.000 0.858 153 E CB 1.086 30.225 29.700 -0.935 0.000 1.210 153 E HN 0.011 nan 8.360 nan 0.000 0.411 154 P HA -0.088 nan 4.420 nan 0.000 0.220 154 P C 0.822 178.008 177.300 -0.191 0.000 1.148 154 P CA 1.144 64.131 63.100 -0.189 0.000 0.803 154 P CB 0.209 31.828 31.700 -0.136 0.000 0.782 155 R N -1.450 118.883 120.500 -0.278 0.000 2.148 155 R HA -0.064 4.267 4.340 -0.015 0.000 0.223 155 R C 1.850 178.060 176.300 -0.149 0.000 1.088 155 R CA 0.858 56.833 56.100 -0.209 0.000 0.985 155 R CB -0.865 29.297 30.300 -0.230 0.000 0.880 155 R HN 0.483 nan 8.270 nan 0.000 0.451 156 H N 0.160 119.077 119.070 -0.255 0.000 2.568 156 H HA -0.032 4.513 4.556 -0.018 0.000 0.281 156 H C 1.849 177.067 175.328 -0.182 0.000 1.028 156 H CA 0.514 56.403 56.048 -0.265 0.000 1.199 156 H CB 0.140 29.728 29.762 -0.290 0.000 1.352 156 H HN 0.270 nan 8.280 nan 0.000 0.605 157 S N 1.030 116.706 115.700 -0.040 0.000 2.515 157 S HA -0.159 4.302 4.470 -0.015 0.000 0.231 157 S C 1.886 176.455 174.600 -0.052 0.000 0.987 157 S CA 0.701 58.874 58.200 -0.045 0.000 0.936 157 S CB -0.089 63.083 63.200 -0.047 0.000 0.766 157 S HN 0.610 nan 8.310 nan 0.000 0.528 158 K N 1.133 121.492 120.400 -0.069 0.000 2.209 158 K HA -0.020 4.291 4.320 -0.015 0.000 0.204 158 K C 1.727 178.326 176.600 -0.002 0.000 1.048 158 K CA 1.010 57.264 56.287 -0.055 0.000 0.940 158 K CB -0.487 31.926 32.500 -0.145 0.000 0.729 158 K HN 0.285 nan 8.250 nan 0.000 0.451 159 I N 2.926 123.470 120.570 -0.045 0.000 2.179 159 I HA -0.228 3.933 4.170 -0.015 0.000 0.242 159 I C 1.480 177.547 176.117 -0.084 0.000 1.088 159 I CA 1.546 62.852 61.300 0.011 0.000 1.357 159 I CB -1.081 36.899 38.000 -0.033 0.000 1.051 159 I HN 0.226 nan 8.210 nan 0.000 0.409 160 D N 1.030 121.371 120.400 -0.098 0.000 2.117 160 D HA -0.148 4.483 4.640 -0.015 0.000 0.197 160 D C 2.177 178.352 176.300 -0.207 0.000 0.987 160 D CA 0.987 54.896 54.000 -0.152 0.000 0.829 160 D CB -0.121 40.623 40.800 -0.095 0.000 0.961 160 D HN 0.168 nan 8.370 nan 0.000 0.460 161 K N 0.702 121.019 120.400 -0.139 0.000 2.097 161 K HA 0.009 4.320 4.320 -0.015 0.000 0.206 161 K C 1.999 178.467 176.600 -0.220 0.000 1.049 161 K CA 0.874 57.083 56.287 -0.130 0.000 0.933 161 K CB -0.470 32.001 32.500 -0.048 0.000 0.717 161 K HN 0.103 nan 8.250 nan 0.000 0.442 162 A N 1.101 123.719 122.820 -0.336 0.000 1.930 162 A HA -0.152 4.159 4.320 -0.015 0.000 0.217 162 A C 2.248 179.546 177.584 -0.476 0.000 1.175 162 A CA 1.612 53.216 52.037 -0.721 0.000 0.627 162 A CB -0.348 17.879 19.000 -1.288 0.000 0.815 162 A HN 0.240 nan 8.150 nan 0.000 0.443 163 M N 0.512 119.840 119.600 -0.453 0.000 2.086 163 M HA -0.140 4.331 4.480 -0.015 0.000 0.261 163 M C 1.707 177.463 176.300 -0.907 0.000 1.067 163 M CA 2.114 57.051 55.300 -0.606 0.000 1.116 163 M CB -0.662 31.545 32.600 -0.655 0.000 1.348 163 M HN 0.533 nan 8.290 nan 0.000 0.407 164 E N -1.012 118.718 120.200 -0.784 0.000 2.118 164 E HA -0.214 4.127 4.350 -0.015 0.000 0.195 164 E C 2.143 178.663 176.600 -0.133 0.000 0.992 164 E CA 1.492 57.589 56.400 -0.506 0.000 0.804 164 E CB -0.490 29.084 29.700 -0.210 0.000 0.741 164 E HN 0.565 nan 8.360 nan 0.000 0.458 165 C N 0.348 119.581 119.300 -0.112 0.000 2.446 165 C HA -0.071 4.380 4.460 -0.015 0.000 0.277 165 C C 2.755 177.775 174.990 0.050 0.000 1.275 165 C CA 0.244 59.285 59.018 0.037 0.000 1.727 165 C CB -0.587 27.252 27.740 0.164 0.000 2.010 165 C HN 0.264 nan 8.230 nan 0.000 0.486 166 V N -0.332 119.618 119.914 0.059 0.000 2.490 166 V HA -0.216 3.895 4.120 -0.015 0.000 0.250 166 V C 2.256 178.401 176.094 0.084 0.000 1.061 166 V CA 1.575 63.967 62.300 0.154 0.000 1.064 166 V CB -0.604 31.351 31.823 0.219 0.000 0.670 166 V HN 0.653 nan 8.190 nan 0.000 0.461 167 W N 1.472 122.755 121.300 -0.028 0.000 2.350 167 W HA -0.132 4.520 4.660 -0.013 0.000 0.289 167 W C 2.016 178.452 176.519 -0.138 0.000 1.215 167 W CA 1.547 58.854 57.345 -0.063 0.000 1.236 167 W CB -0.455 28.983 29.460 -0.037 0.000 1.130 167 W HN 0.402 nan 8.180 nan 0.000 0.541 168 K N -0.118 120.315 120.400 0.055 0.000 2.455 168 K HA 0.212 4.523 4.320 -0.015 0.000 0.206 168 K C 0.273 176.685 176.600 -0.314 0.000 1.027 168 K CA -0.196 56.038 56.287 -0.088 0.000 1.113 168 K CB -0.204 32.288 32.500 -0.015 0.000 0.850 168 K HN 0.038 nan 8.250 nan 0.000 0.503 169 Q N 1.541 120.964 119.800 -0.627 0.000 2.452 169 Q HA -0.161 4.170 4.340 -0.015 0.000 0.318 169 Q C -0.883 174.565 176.000 -0.920 0.000 1.386 169 Q CA 0.878 55.750 55.803 -1.552 0.000 0.872 169 Q CB -0.839 27.021 28.738 -1.462 0.000 1.151 169 Q HN 0.278 nan 8.270 nan 0.000 0.417 170 K N 0.436 120.616 120.400 -0.366 0.000 2.267 170 K HA 0.566 4.878 4.320 -0.015 0.000 0.246 170 K C 0.179 176.960 176.600 0.303 0.000 0.954 170 K CA -0.764 55.541 56.287 0.030 0.000 0.824 170 K CB 1.586 34.111 32.500 0.043 0.000 1.167 170 K HN 0.112 nan 8.250 nan 0.000 0.431 171 L N 1.890 123.288 121.223 0.292 0.000 2.454 171 L HA 0.438 4.769 4.340 -0.015 0.000 0.256 171 L C -0.090 176.952 176.870 0.285 0.000 1.136 171 L CA -0.724 54.262 54.840 0.243 0.000 0.804 171 L CB 0.325 42.467 42.059 0.138 0.000 1.181 171 L HN 0.611 nan 8.230 nan 0.000 0.469 172 Y N -2.172 118.271 120.300 0.238 0.000 2.715 172 Y HA 0.540 5.081 4.550 -0.016 0.000 0.331 172 Y C -0.802 175.154 175.900 0.092 0.000 1.197 172 Y CA -1.404 56.781 58.100 0.141 0.000 1.079 172 Y CB 0.667 39.169 38.460 0.071 0.000 1.298 172 Y HN 0.270 nan 8.280 nan 0.000 0.477 173 E N 3.531 123.870 120.200 0.232 0.000 2.229 173 E HA 0.285 4.626 4.350 -0.015 0.000 0.283 173 E C -2.471 174.104 176.600 -0.041 0.000 1.030 173 E CA -1.923 54.481 56.400 0.008 0.000 0.836 173 E CB 1.203 30.959 29.700 0.093 0.000 1.068 173 E HN 0.435 nan 8.360 nan 0.000 0.401 174 P HA 0.101 nan 4.420 nan 0.000 0.274 174 P C -0.126 177.179 177.300 0.009 0.000 1.246 174 P CA -0.413 62.416 63.100 -0.452 0.000 0.795 174 P CB 0.879 31.844 31.700 -1.224 0.000 1.006 175 V N 1.852 121.888 119.914 0.203 0.000 2.546 175 V HA 0.306 4.418 4.120 -0.015 0.000 0.284 175 V C 0.720 176.965 176.094 0.252 0.000 1.050 175 V CA -0.141 62.288 62.300 0.216 0.000 0.981 175 V CB 1.162 33.135 31.823 0.251 0.000 0.990 175 V HN 0.483 nan 8.190 nan 0.000 0.474 176 V N 3.081 123.118 119.914 0.206 0.000 3.078 176 V HA 0.630 4.741 4.120 -0.015 0.000 0.311 176 V C -0.487 175.681 176.094 0.123 0.000 1.138 176 V CA -1.056 61.353 62.300 0.182 0.000 1.007 176 V CB 2.112 33.977 31.823 0.070 0.000 1.045 176 V HN 0.614 nan 8.190 nan 0.000 0.432 177 I N 2.919 123.495 120.570 0.010 0.000 2.471 177 I HA 0.330 4.492 4.170 -0.015 0.000 0.286 177 I C -2.064 174.008 176.117 -0.075 0.000 1.079 177 I CA -1.439 59.718 61.300 -0.240 0.000 1.398 177 I CB 1.235 38.971 38.000 -0.439 0.000 1.403 177 I HN 0.512 nan 8.210 nan 0.000 0.530 178 P HA -0.002 nan 4.420 nan 0.000 0.265 178 P C -0.406 176.902 177.300 0.013 0.000 1.193 178 P CA -0.196 62.919 63.100 0.025 0.000 0.765 178 P CB 0.360 32.099 31.700 0.064 0.000 0.823 179 V N 3.266 123.185 119.914 0.009 0.000 2.599 179 V HA 0.256 4.367 4.120 -0.015 0.000 0.300 179 V C 1.621 177.765 176.094 0.082 0.000 1.034 179 V CA 2.063 64.346 62.300 -0.027 0.000 1.115 179 V CB -0.117 31.641 31.823 -0.109 0.000 0.934 179 V HN 1.047 nan 8.190 nan 0.000 0.485 180 G N 4.569 113.444 108.800 0.124 0.000 2.232 180 G HA2 -0.229 3.722 3.960 -0.015 0.000 0.226 180 G HA3 -0.229 3.722 3.960 -0.015 0.000 0.226 180 G C 0.353 175.371 174.900 0.195 0.000 0.996 180 G CA 0.117 45.383 45.100 0.275 0.000 0.626 180 G HN 0.703 nan 8.290 nan 0.000 0.509 181 R N 1.142 121.713 120.500 0.119 0.000 2.248 181 R HA 0.718 5.050 4.340 -0.015 0.000 0.337 181 R C 0.160 176.502 176.300 0.071 0.000 1.106 181 R CA 0.027 56.173 56.100 0.077 0.000 0.959 181 R CB -0.298 30.016 30.300 0.024 0.000 1.075 181 R HN 0.389 nan 8.270 nan 0.000 0.480 182 L N 3.054 124.338 121.223 0.100 0.000 2.257 182 L HA 0.574 4.905 4.340 -0.015 0.000 0.257 182 L C -0.477 176.423 176.870 0.050 0.000 1.033 182 L CA -1.288 53.625 54.840 0.123 0.000 0.835 182 L CB 0.923 43.148 42.059 0.278 0.000 1.398 182 L HN 0.303 nan 8.230 nan 0.000 0.429 183 F N 0.903 120.955 119.950 0.171 0.000 2.467 183 F HA 0.364 4.879 4.527 -0.019 0.000 0.362 183 F C 0.452 176.521 175.800 0.448 0.000 1.090 183 F CA 0.078 58.216 58.000 0.231 0.000 1.202 183 F CB 0.463 39.571 39.000 0.179 0.000 1.113 183 F HN 0.187 nan 8.300 nan 0.000 0.541 184 R N 4.357 125.084 120.500 0.380 0.000 2.803 184 R HA 0.478 4.810 4.340 -0.015 0.000 0.276 184 R C -2.596 173.323 176.300 -0.635 0.000 0.978 184 R CA -2.054 54.004 56.100 -0.070 0.000 0.939 184 R CB 1.565 31.834 30.300 -0.051 0.000 1.179 184 R HN 0.319 nan 8.270 nan 0.000 0.472 185 P HA -0.038 nan 4.420 nan 0.000 0.274 185 P C -0.998 175.998 177.300 -0.507 0.000 1.246 185 P CA -0.406 61.899 63.100 -1.325 0.000 0.795 185 P CB 0.630 31.603 31.700 -1.212 0.000 1.006 186 N N 0.873 119.394 118.700 -0.298 0.000 2.530 186 N HA -0.026 4.705 4.740 -0.015 0.000 0.273 186 N C 1.454 176.890 175.510 -0.124 0.000 1.173 186 N CA -0.056 52.905 53.050 -0.147 0.000 0.967 186 N CB 0.856 39.300 38.487 -0.072 0.000 1.109 186 N HN 0.457 nan 8.380 nan 0.000 0.453 187 E N 2.822 122.970 120.200 -0.086 0.000 2.130 187 E HA -0.292 4.049 4.350 -0.015 0.000 0.196 187 E C 1.475 178.045 176.600 -0.050 0.000 0.998 187 E CA 1.043 57.403 56.400 -0.066 0.000 0.806 187 E CB -0.091 29.582 29.700 -0.045 0.000 0.738 187 E HN 0.461 nan 8.360 nan 0.000 0.459 188 R N 1.090 121.565 120.500 -0.041 0.000 2.096 188 R HA -0.115 4.216 4.340 -0.015 0.000 0.235 188 R C 2.226 178.511 176.300 -0.026 0.000 1.127 188 R CA 2.059 58.142 56.100 -0.027 0.000 0.968 188 R CB -0.242 30.046 30.300 -0.019 0.000 0.861 188 R HN 0.401 nan 8.270 nan 0.000 0.440 189 Q N -0.942 118.836 119.800 -0.037 0.000 2.079 189 Q HA -0.068 4.263 4.340 -0.015 0.000 0.200 189 Q C 2.022 178.005 176.000 -0.029 0.000 0.974 189 Q CA 1.609 57.395 55.803 -0.027 0.000 0.840 189 Q CB 0.029 28.747 28.738 -0.033 0.000 0.898 189 Q HN 0.160 nan 8.270 nan 0.000 0.430 190 V N 1.042 120.925 119.914 -0.052 0.000 2.427 190 V HA -0.233 3.879 4.120 -0.015 0.000 0.248 190 V C 2.205 178.283 176.094 -0.026 0.000 1.051 190 V CA 1.736 64.010 62.300 -0.044 0.000 1.048 190 V CB -0.840 30.943 31.823 -0.067 0.000 0.666 190 V HN 0.378 nan 8.190 nan 0.000 0.456 191 A N -0.902 121.903 122.820 -0.026 0.000 2.067 191 A HA -0.161 4.151 4.320 -0.015 0.000 0.219 191 A C 2.070 179.648 177.584 -0.011 0.000 1.158 191 A CA 1.022 53.048 52.037 -0.018 0.000 0.661 191 A CB -0.278 18.711 19.000 -0.018 0.000 0.801 191 A HN 0.519 nan 8.150 nan 0.000 0.452 192 Q N -0.256 119.538 119.800 -0.008 0.000 2.451 192 Q HA 0.188 4.519 4.340 -0.015 0.000 0.206 192 Q C 0.689 176.690 176.000 0.002 0.000 0.947 192 Q CA 0.146 55.948 55.803 -0.002 0.000 0.937 192 Q CB -0.339 28.399 28.738 0.000 0.000 1.025 192 Q HN 0.643 nan 8.270 nan 0.000 0.511 193 L N 0.000 121.224 121.223 0.001 0.000 2.949 193 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 193 L CA 0.000 54.843 54.840 0.006 0.000 0.813 193 L CB 0.000 42.063 42.059 0.006 0.000 0.961 193 L HN 0.000 nan 8.230 nan 0.000 0.502