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 1eb8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAHFVLIH TICHGAWIWH KLKPALERAG HKVTALDMAA SGIDPRQIEQ DATA SEQUENCE INSFDEYSEP LLTFLEKLPQ GEKVIIVGES CAGLNIAIAA DRYVDKIAAG DATA SEQUENCE VFHNSLLPDT VHSPSYTVEK LLESFPDARD TEYFTFTNIT GETITTMKLG DATA SEQUENCE FVLLRENLFT KCTDGEYELA KMVMRKGSLF QNVLAQRPKF TEKGYGSIKK DATA SEQUENCE VYIWTDQDKI FLPDFQRWQI ANYKPDKVYQ VQGGDHKLQL TKTEEVAHIL DATA SEQUENCE QEVADAYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 V N 1.615 121.577 119.914 0.080 0.000 2.532 2 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 2 V C 0.415 176.616 176.094 0.179 0.000 1.041 2 V CA -0.525 61.826 62.300 0.085 0.000 0.926 2 V CB 1.804 33.662 31.823 0.058 0.000 0.992 2 V HN 0.889 nan 8.190 nan 0.000 0.457 3 T N 1.740 116.378 114.554 0.140 0.000 2.837 3 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 3 T C -0.211 174.629 174.700 0.234 0.000 0.984 3 T CA -0.249 62.007 62.100 0.260 0.000 1.049 3 T CB 1.687 70.592 68.868 0.062 0.000 0.947 3 T HN 1.080 nan 8.240 nan 0.000 0.472 4 A N 1.762 124.733 122.820 0.252 0.000 2.437 4 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 4 A C -0.912 176.554 177.584 -0.196 0.000 1.173 4 A CA -1.040 50.872 52.037 -0.207 0.000 0.785 4 A CB 1.049 19.614 19.000 -0.725 0.000 1.351 4 A HN 1.091 nan 8.150 nan 0.000 0.431 5 H N 0.194 119.060 119.070 -0.341 0.000 2.581 5 H HA 0.580 5.136 4.556 -0.000 0.000 0.308 5 H C -1.625 173.495 175.328 -0.346 0.000 1.040 5 H CA -0.556 55.379 56.048 -0.189 0.000 1.231 5 H CB 0.319 30.041 29.762 -0.067 0.000 1.396 5 H HN 0.421 nan 8.280 nan 0.000 0.467 6 F N 4.290 124.297 119.950 0.096 0.000 2.404 6 F HA 0.287 4.814 4.527 -0.000 0.000 0.339 6 F C -0.248 175.446 175.800 -0.177 0.000 1.105 6 F CA -0.774 57.156 58.000 -0.118 0.000 1.087 6 F CB 1.611 40.489 39.000 -0.203 0.000 1.143 6 F HN 0.227 nan 8.300 nan 0.000 0.491 7 V N 5.304 125.128 119.914 -0.149 0.000 2.334 7 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 7 V C -0.169 175.685 176.094 -0.400 0.000 1.016 7 V CA -0.751 61.349 62.300 -0.332 0.000 0.832 7 V CB 1.227 32.802 31.823 -0.413 0.000 0.999 7 V HN 0.522 nan 8.190 nan 0.000 0.439 8 L N 6.014 126.893 121.223 -0.573 0.000 2.276 8 L HA 0.571 4.911 4.340 -0.000 0.000 0.286 8 L C -0.642 175.846 176.870 -0.637 0.000 1.061 8 L CA -0.380 53.847 54.840 -1.022 0.000 0.807 8 L CB 1.196 42.222 42.059 -1.721 0.000 1.177 8 L HN 0.398 nan 8.230 nan 0.000 0.429 9 I N 3.385 123.771 120.570 -0.305 0.000 2.439 9 I HA 0.221 4.391 4.170 -0.000 0.000 0.283 9 I C 0.383 176.648 176.117 0.246 0.000 1.023 9 I CA -0.527 60.754 61.300 -0.031 0.000 1.100 9 I CB 1.186 39.101 38.000 -0.142 0.000 1.238 9 I HN 0.670 nan 8.210 nan 0.000 0.445 10 H N 3.373 122.644 119.070 0.335 0.000 2.730 10 H HA 0.239 4.795 4.556 -0.000 0.000 0.376 10 H C -0.494 174.863 175.328 0.049 0.000 1.299 10 H CA -0.104 55.984 56.048 0.067 0.000 1.447 10 H CB 0.993 30.703 29.762 -0.088 0.000 1.493 10 H HN 0.488 nan 8.280 nan 0.000 0.619 11 T N 0.383 114.952 114.554 0.023 0.000 2.912 11 T HA 0.389 4.738 4.350 -0.000 0.000 0.280 11 T C 0.883 175.818 174.700 0.392 0.000 0.989 11 T CA -0.609 61.561 62.100 0.117 0.000 0.995 11 T CB 0.137 68.967 68.868 -0.064 0.000 1.077 11 T HN 0.588 nan 8.240 nan 0.000 0.531 12 I N 0.608 121.416 120.570 0.398 0.000 2.993 12 I HA 0.107 4.277 4.170 -0.000 0.000 0.301 12 I C 1.127 177.526 176.117 0.469 0.000 1.229 12 I CA -0.534 60.990 61.300 0.375 0.000 1.435 12 I CB -0.598 37.514 38.000 0.188 0.000 1.328 12 I HN 0.917 nan 8.210 nan 0.000 0.584 13 C N 1.112 120.655 119.300 0.404 0.000 5.678 13 C HA -0.226 4.234 4.460 -0.000 0.000 0.302 13 C C 0.998 176.216 174.990 0.380 0.000 2.210 13 C CA 1.441 60.670 59.018 0.351 0.000 1.973 13 C CB -3.430 24.497 27.740 0.313 0.000 2.925 13 C HN 1.014 nan 8.230 nan 0.000 0.410 14 H N 0.089 119.311 119.070 0.254 0.000 2.885 14 H HA 0.711 5.267 4.556 -0.000 0.000 0.263 14 H C 0.793 175.888 175.328 -0.387 0.000 1.564 14 H CA 0.806 56.914 56.048 0.099 0.000 1.632 14 H CB 0.077 29.740 29.762 -0.164 0.000 1.650 14 H HN 0.623 nan 8.280 nan 0.000 0.928 15 G N -2.043 106.269 108.800 -0.813 0.000 2.663 15 G HA2 0.459 4.419 3.960 -0.000 0.000 0.299 15 G HA3 0.459 4.419 3.960 -0.000 0.000 0.299 15 G C 0.246 174.747 174.900 -0.666 0.000 1.372 15 G CA -0.214 44.359 45.100 -0.878 0.000 0.781 15 G HN 0.642 nan 8.290 nan 0.000 0.491 16 A N -0.129 122.615 122.820 -0.127 0.000 1.940 16 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 16 A C 2.063 179.703 177.584 0.095 0.000 1.176 16 A CA 2.270 54.388 52.037 0.135 0.000 0.631 16 A CB -1.213 17.883 19.000 0.160 0.000 0.814 16 A HN 1.254 nan 8.150 nan 0.000 0.446 17 W N -0.322 121.037 121.300 0.097 0.000 2.279 17 W HA -0.302 4.358 4.660 -0.000 0.000 0.298 17 W C 1.358 177.963 176.519 0.144 0.000 1.228 17 W CA 1.418 58.816 57.345 0.088 0.000 1.230 17 W CB -1.133 28.322 29.460 -0.010 0.000 1.138 17 W HN 0.344 nan 8.180 nan 0.000 0.532 18 I N 0.393 120.583 120.570 -0.632 0.000 2.614 18 I HA -0.129 4.041 4.170 -0.000 0.000 0.258 18 I C 1.427 177.253 176.117 -0.485 0.000 1.189 18 I CA 0.921 61.813 61.300 -0.680 0.000 1.462 18 I CB -0.665 36.609 38.000 -1.210 0.000 1.092 18 I HN 0.034 nan 8.210 nan 0.000 0.442 19 W N 0.431 121.680 121.300 -0.085 0.000 3.388 19 W HA 0.118 4.778 4.660 -0.000 0.000 0.324 19 W C 2.132 178.634 176.519 -0.028 0.000 1.250 19 W CA 0.073 57.360 57.345 -0.097 0.000 1.809 19 W CB -0.549 28.840 29.460 -0.118 0.000 1.083 19 W HN 0.299 nan 8.180 nan 0.000 0.685 20 H N -0.429 118.743 119.070 0.169 0.000 2.545 20 H HA 0.055 4.611 4.556 -0.000 0.000 0.282 20 H C 1.258 176.654 175.328 0.114 0.000 1.020 20 H CA 0.889 57.026 56.048 0.148 0.000 1.243 20 H CB 0.132 29.986 29.762 0.154 0.000 1.377 20 H HN 0.115 nan 8.280 nan 0.000 0.581 21 K N 0.277 120.451 120.400 -0.377 0.000 2.244 21 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 21 K C 2.238 178.796 176.600 -0.069 0.000 1.052 21 K CA 0.135 56.276 56.287 -0.243 0.000 0.980 21 K CB -0.180 32.155 32.500 -0.276 0.000 0.838 21 K HN 0.209 nan 8.250 nan 0.000 0.481 22 L N 2.406 123.624 121.223 -0.008 0.000 2.109 22 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 22 L C 2.388 179.264 176.870 0.010 0.000 1.086 22 L CA 1.761 56.619 54.840 0.031 0.000 0.760 22 L CB -0.391 41.754 42.059 0.143 0.000 0.910 22 L HN 0.042 nan 8.230 nan 0.000 0.437 23 K N 0.017 120.445 120.400 0.045 0.000 2.044 23 K HA -0.141 4.179 4.320 -0.000 0.000 0.210 23 K C -0.634 175.979 176.600 0.021 0.000 1.049 23 K CA 1.999 58.298 56.287 0.020 0.000 0.927 23 K CB -1.071 31.463 32.500 0.056 0.000 0.713 23 K HN 0.318 nan 8.250 nan 0.000 0.443 24 P HA -0.125 nan 4.420 nan 0.000 0.217 24 P C 1.036 178.344 177.300 0.013 0.000 1.151 24 P CA 1.790 64.904 63.100 0.024 0.000 0.828 24 P CB -0.038 31.680 31.700 0.029 0.000 0.788 25 A N 0.548 123.370 122.820 0.003 0.000 1.883 25 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 25 A C 2.462 180.050 177.584 0.006 0.000 1.186 25 A CA 1.572 53.608 52.037 -0.001 0.000 0.624 25 A CB -1.686 17.307 19.000 -0.012 0.000 0.822 25 A HN 0.124 nan 8.150 nan 0.000 0.444 26 L N -0.876 120.346 121.223 -0.001 0.000 2.083 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 26 L C 2.548 179.483 176.870 0.107 0.000 1.083 26 L CA 1.623 56.500 54.840 0.061 0.000 0.752 26 L CB -0.526 41.506 42.059 -0.044 0.000 0.899 26 L HN 0.482 nan 8.230 nan 0.000 0.433 27 E N -0.354 119.879 120.200 0.056 0.000 2.208 27 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 27 E C 2.266 178.865 176.600 -0.002 0.000 0.988 27 E CA 0.431 56.853 56.400 0.037 0.000 0.828 27 E CB 0.052 29.770 29.700 0.030 0.000 0.763 27 E HN 0.374 nan 8.360 nan 0.000 0.478 28 R N 0.386 120.883 120.500 -0.004 0.000 2.120 28 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 28 R C 1.843 178.115 176.300 -0.047 0.000 1.123 28 R CA 1.063 57.152 56.100 -0.018 0.000 0.975 28 R CB -0.093 30.203 30.300 -0.008 0.000 0.866 28 R HN 0.031 nan 8.270 nan 0.000 0.446 29 A N -0.035 122.737 122.820 -0.081 0.000 2.302 29 A HA 0.247 4.567 4.320 -0.000 0.000 0.219 29 A C 1.229 178.615 177.584 -0.331 0.000 1.243 29 A CA 0.621 52.547 52.037 -0.186 0.000 0.856 29 A CB -0.123 18.758 19.000 -0.198 0.000 0.893 29 A HN 0.439 nan 8.150 nan 0.000 0.491 30 G N -0.836 107.845 108.800 -0.199 0.000 2.148 30 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 30 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 30 G C 0.143 174.973 174.900 -0.118 0.000 0.981 30 G CA 0.348 45.360 45.100 -0.147 0.000 0.670 30 G HN 0.678 nan 8.290 nan 0.000 0.528 31 H N 0.105 119.226 119.070 0.086 0.000 2.607 31 H HA 0.416 4.972 4.556 -0.000 0.000 0.367 31 H C 0.666 176.042 175.328 0.081 0.000 1.181 31 H CA 0.250 56.383 56.048 0.141 0.000 1.402 31 H CB 1.006 30.977 29.762 0.347 0.000 1.474 31 H HN 0.365 nan 8.280 nan 0.000 0.596 32 K N 1.411 121.918 120.400 0.179 0.000 2.201 32 K HA 0.407 4.727 4.320 -0.000 0.000 0.278 32 K C -1.248 175.418 176.600 0.110 0.000 1.027 32 K CA -0.512 55.774 56.287 -0.003 0.000 0.909 32 K CB 0.653 32.988 32.500 -0.276 0.000 1.062 32 K HN 0.233 nan 8.250 nan 0.000 0.465 33 V N 3.204 123.165 119.914 0.080 0.000 2.588 33 V HA 0.312 4.432 4.120 -0.000 0.000 0.304 33 V C -0.707 175.420 176.094 0.056 0.000 1.042 33 V CA -0.811 61.558 62.300 0.114 0.000 0.877 33 V CB 2.062 33.917 31.823 0.054 0.000 0.996 33 V HN 0.855 nan 8.190 nan 0.000 0.425 34 T N 4.064 118.640 114.554 0.038 0.000 2.792 34 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 34 T C -0.212 174.352 174.700 -0.226 0.000 0.990 34 T CA -0.308 61.739 62.100 -0.087 0.000 0.960 34 T CB 1.505 70.254 68.868 -0.198 0.000 0.939 34 T HN 0.937 nan 8.240 nan 0.000 0.439 35 A N 4.303 127.024 122.820 -0.166 0.000 2.332 35 A HA 0.789 5.109 4.320 -0.000 0.000 0.300 35 A C -0.703 176.836 177.584 -0.076 0.000 1.153 35 A CA -0.655 51.285 52.037 -0.162 0.000 0.764 35 A CB 0.555 19.528 19.000 -0.045 0.000 1.174 35 A HN 0.812 nan 8.150 nan 0.000 0.467 36 L N 1.700 122.865 121.223 -0.097 0.000 2.331 36 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 36 L C -0.628 176.304 176.870 0.103 0.000 1.022 36 L CA -1.026 53.786 54.840 -0.048 0.000 0.812 36 L CB 1.627 43.592 42.059 -0.158 0.000 1.257 36 L HN 0.546 nan 8.230 nan 0.000 0.435 37 D N 2.411 122.873 120.400 0.103 0.000 2.249 37 D HA 0.347 4.987 4.640 -0.000 0.000 0.246 37 D C 0.104 176.491 176.300 0.146 0.000 1.114 37 D CA -0.276 53.828 54.000 0.174 0.000 0.854 37 D CB 1.464 42.325 40.800 0.101 0.000 1.132 37 D HN 0.181 nan 8.370 nan 0.000 0.461 38 M N 0.844 120.608 119.600 0.274 0.000 2.159 38 M HA 0.333 4.812 4.480 -0.000 0.000 0.293 38 M C 0.601 176.897 176.300 -0.007 0.000 1.186 38 M CA -0.802 54.425 55.300 -0.122 0.000 1.073 38 M CB 0.081 32.256 32.600 -0.708 0.000 1.419 38 M HN 0.335 nan 8.290 nan 0.000 0.490 39 A N 0.952 123.727 122.820 -0.075 0.000 2.531 39 A HA 0.397 4.716 4.320 -0.000 0.000 0.236 39 A C 1.035 178.762 177.584 0.237 0.000 1.062 39 A CA 0.512 52.602 52.037 0.089 0.000 0.760 39 A CB -0.636 18.424 19.000 0.100 0.000 0.995 39 A HN 1.524 nan 8.150 nan 0.000 0.501 40 A N 1.941 124.868 122.820 0.178 0.000 2.774 40 A HA -0.088 4.232 4.320 -0.000 0.000 0.290 40 A C 0.699 178.411 177.584 0.213 0.000 1.484 40 A CA 1.365 53.508 52.037 0.177 0.000 0.863 40 A CB -2.335 16.777 19.000 0.188 0.000 0.989 40 A HN 1.618 nan 8.150 nan 0.000 0.554 41 S N -1.898 113.934 115.700 0.220 0.000 2.600 41 S HA 0.802 5.272 4.470 -0.000 0.000 0.300 41 S C 1.257 175.915 174.600 0.097 0.000 1.087 41 S CA 0.175 58.494 58.200 0.199 0.000 0.965 41 S CB 1.688 65.091 63.200 0.338 0.000 1.089 41 S HN 2.299 nan 8.310 nan 0.000 0.496 42 G N 1.916 110.775 108.800 0.099 0.000 2.685 42 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.329 42 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.329 42 G C 0.537 175.505 174.900 0.114 0.000 1.271 42 G CA 0.890 46.098 45.100 0.180 0.000 1.003 42 G HN 1.308 nan 8.290 nan 0.000 0.549 43 I N -0.568 120.057 120.570 0.093 0.000 3.884 43 I HA 0.469 4.638 4.170 -0.000 0.000 0.330 43 I C 0.364 176.512 176.117 0.051 0.000 1.451 43 I CA 0.173 61.506 61.300 0.056 0.000 1.165 43 I CB 0.108 38.133 38.000 0.042 0.000 1.097 43 I HN 0.309 nan 8.210 nan 0.000 0.404 44 D N 3.537 123.976 120.400 0.065 0.000 2.458 44 D HA 0.069 4.709 4.640 -0.000 0.000 0.243 44 D C -1.010 175.318 176.300 0.048 0.000 1.146 44 D CA -1.204 52.831 54.000 0.060 0.000 0.877 44 D CB 1.103 41.950 40.800 0.078 0.000 1.176 44 D HN 0.132 nan 8.370 nan 0.000 0.461 45 P HA -0.037 nan 4.420 nan 0.000 0.236 45 P C -0.085 177.229 177.300 0.023 0.000 1.177 45 P CA 0.369 63.484 63.100 0.024 0.000 0.773 45 P CB 0.393 32.104 31.700 0.018 0.000 0.878 46 R N 0.434 120.955 120.500 0.035 0.000 2.539 46 R HA 0.227 4.567 4.340 -0.000 0.000 0.275 46 R C 0.710 177.027 176.300 0.028 0.000 1.077 46 R CA -0.285 55.834 56.100 0.031 0.000 1.097 46 R CB 0.369 30.698 30.300 0.049 0.000 1.018 46 R HN 0.103 nan 8.270 nan 0.000 0.483 47 Q N 1.499 121.298 119.800 -0.002 0.000 2.205 47 Q HA 0.087 4.427 4.340 -0.000 0.000 0.249 47 Q C 0.896 176.878 176.000 -0.030 0.000 0.948 47 Q CA -0.372 55.415 55.803 -0.027 0.000 0.895 47 Q CB 1.269 29.964 28.738 -0.071 0.000 1.249 47 Q HN 0.517 nan 8.270 nan 0.000 0.458 48 I N 1.398 121.949 120.570 -0.032 0.000 2.493 48 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 48 I C 1.038 177.033 176.117 -0.204 0.000 1.160 48 I CA 1.404 62.714 61.300 0.017 0.000 1.445 48 I CB 0.124 38.166 38.000 0.070 0.000 1.086 48 I HN 0.568 nan 8.210 nan 0.000 0.433 49 E N 0.253 120.143 120.200 -0.515 0.000 2.478 49 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 49 E C 1.465 177.653 176.600 -0.687 0.000 1.046 49 E CA 0.470 56.134 56.400 -1.227 0.000 0.870 49 E CB -0.148 29.049 29.700 -0.839 0.000 0.818 49 E HN 0.568 nan 8.360 nan 0.000 0.527 50 Q N -0.231 119.424 119.800 -0.243 0.000 2.282 50 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 50 Q C 0.116 176.161 176.000 0.074 0.000 0.878 50 Q CA 0.114 55.883 55.803 -0.057 0.000 0.944 50 Q CB 0.911 29.633 28.738 -0.025 0.000 1.100 50 Q HN 0.202 nan 8.270 nan 0.000 0.509 51 I N 1.524 122.198 120.570 0.174 0.000 2.359 51 I HA 0.182 4.352 4.170 -0.000 0.000 0.294 51 I C 0.429 176.802 176.117 0.427 0.000 0.987 51 I CA -0.370 61.088 61.300 0.263 0.000 1.225 51 I CB 1.357 39.559 38.000 0.337 0.000 1.366 51 I HN 0.028 nan 8.210 nan 0.000 0.466 52 N N 2.561 121.376 118.700 0.191 0.000 2.197 52 N HA 0.073 4.813 4.740 -0.000 0.000 0.201 52 N C -0.296 175.223 175.510 0.014 0.000 1.148 52 N CA -0.126 53.066 53.050 0.237 0.000 0.883 52 N CB 0.653 39.245 38.487 0.175 0.000 1.012 52 N HN 0.726 nan 8.380 nan 0.000 0.507 53 S N -1.907 113.516 115.700 -0.461 0.000 2.611 53 S HA 0.280 4.749 4.470 -0.000 0.000 0.268 53 S C -0.156 173.879 174.600 -0.942 0.000 1.156 53 S CA -0.829 57.035 58.200 -0.560 0.000 0.817 53 S CB 0.406 63.534 63.200 -0.119 0.000 1.122 53 S HN -0.044 nan 8.310 nan 0.000 0.466 54 F N 1.369 120.963 119.950 -0.595 0.000 2.293 54 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 54 F C 1.553 177.369 175.800 0.026 0.000 1.086 54 F CA 1.659 59.568 58.000 -0.152 0.000 1.375 54 F CB -0.271 38.814 39.000 0.141 0.000 1.045 54 F HN 0.727 nan 8.300 nan 0.000 0.516 55 D N -0.364 120.133 120.400 0.161 0.000 2.123 55 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 55 D C 2.054 178.381 176.300 0.046 0.000 0.976 55 D CA 1.317 55.398 54.000 0.135 0.000 0.831 55 D CB -0.151 40.716 40.800 0.112 0.000 0.974 55 D HN 0.342 nan 8.370 nan 0.000 0.469 56 E N -0.447 119.738 120.200 -0.026 0.000 2.106 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 56 E C 1.701 178.293 176.600 -0.014 0.000 0.984 56 E CA 0.511 56.900 56.400 -0.019 0.000 0.806 56 E CB -0.174 29.508 29.700 -0.030 0.000 0.750 56 E HN 0.389 nan 8.360 nan 0.000 0.458 57 Y N 1.588 121.757 120.300 -0.218 0.000 2.256 57 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 57 Y C 2.014 177.844 175.900 -0.117 0.000 1.155 57 Y CA 1.412 59.395 58.100 -0.195 0.000 1.203 57 Y CB -0.096 38.117 38.460 -0.412 0.000 0.980 57 Y HN -0.137 nan 8.280 nan 0.000 0.530 58 S N 0.572 116.155 115.700 -0.195 0.000 2.607 58 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 58 S C 1.790 176.335 174.600 -0.091 0.000 0.969 58 S CA 0.577 58.676 58.200 -0.168 0.000 0.927 58 S CB -0.318 62.901 63.200 0.031 0.000 0.772 58 S HN 0.550 nan 8.310 nan 0.000 0.533 59 E N 2.382 122.548 120.200 -0.058 0.000 2.086 59 E HA -0.185 4.165 4.350 -0.000 0.000 0.200 59 E C -1.129 175.468 176.600 -0.006 0.000 1.012 59 E CA 1.830 58.227 56.400 -0.005 0.000 0.812 59 E CB -1.208 28.496 29.700 0.007 0.000 0.743 59 E HN 0.329 nan 8.360 nan 0.000 0.453 60 P HA -0.147 nan 4.420 nan 0.000 0.216 60 P C 1.691 178.996 177.300 0.008 0.000 1.150 60 P CA 1.046 64.141 63.100 -0.010 0.000 0.843 60 P CB -0.180 31.499 31.700 -0.035 0.000 0.787 61 L N -1.018 120.183 121.223 -0.037 0.000 2.044 61 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 61 L C 2.111 179.001 176.870 0.034 0.000 1.075 61 L CA 1.758 56.588 54.840 -0.017 0.000 0.747 61 L CB -1.322 40.699 42.059 -0.063 0.000 0.903 61 L HN -0.124 nan 8.230 nan 0.000 0.435 62 L N -1.309 119.942 121.223 0.047 0.000 2.093 62 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 62 L C 2.299 179.172 176.870 0.005 0.000 1.085 62 L CA 1.490 56.384 54.840 0.089 0.000 0.755 62 L CB -1.208 40.978 42.059 0.211 0.000 0.904 62 L HN 0.263 nan 8.230 nan 0.000 0.435 63 T N 0.068 114.644 114.554 0.036 0.000 2.708 63 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 63 T C 1.611 176.291 174.700 -0.033 0.000 1.037 63 T CA 1.430 63.541 62.100 0.018 0.000 1.146 63 T CB -0.403 68.490 68.868 0.043 0.000 0.865 63 T HN 0.208 nan 8.240 nan 0.000 0.435 64 F N 1.974 121.849 119.950 -0.124 0.000 2.043 64 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 64 F C 1.989 177.654 175.800 -0.225 0.000 1.118 64 F CA 1.383 59.298 58.000 -0.142 0.000 1.202 64 F CB -0.659 38.259 39.000 -0.137 0.000 0.965 64 F HN 0.038 nan 8.300 nan 0.000 0.482 65 L N -0.054 120.968 121.223 -0.335 0.000 2.079 65 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 65 L C 2.439 178.845 176.870 -0.773 0.000 1.081 65 L CA 1.732 56.175 54.840 -0.661 0.000 0.752 65 L CB -0.778 40.732 42.059 -0.915 0.000 0.896 65 L HN 0.223 nan 8.230 nan 0.000 0.433 66 E N 0.942 120.796 120.200 -0.576 0.000 2.077 66 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 66 E C 1.891 178.384 176.600 -0.179 0.000 0.989 66 E CA 1.552 57.830 56.400 -0.202 0.000 0.800 66 E CB 0.042 29.741 29.700 -0.002 0.000 0.746 66 E HN 0.301 nan 8.360 nan 0.000 0.452 67 K N -0.217 120.033 120.400 -0.250 0.000 2.426 67 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 67 K C 0.149 176.566 176.600 -0.304 0.000 1.028 67 K CA -0.243 55.908 56.287 -0.227 0.000 1.047 67 K CB 0.136 32.517 32.500 -0.198 0.000 0.821 67 K HN 0.164 nan 8.250 nan 0.000 0.513 68 L N 3.182 124.146 121.223 -0.432 0.000 2.540 68 L HA 0.033 4.373 4.340 -0.000 0.000 0.276 68 L C -2.125 174.624 176.870 -0.201 0.000 1.212 68 L CA -1.527 53.079 54.840 -0.390 0.000 0.893 68 L CB 0.321 42.154 42.059 -0.377 0.000 1.138 68 L HN -0.122 nan 8.230 nan 0.000 0.491 69 P HA -0.053 nan 4.420 nan 0.000 0.267 69 P C -0.564 176.699 177.300 -0.060 0.000 1.200 69 P CA -0.244 62.808 63.100 -0.079 0.000 0.772 69 P CB 0.323 31.991 31.700 -0.054 0.000 0.855 70 Q N 1.945 121.721 119.800 -0.041 0.000 2.269 70 Q HA 0.053 4.393 4.340 -0.000 0.000 0.300 70 Q C 1.288 177.275 176.000 -0.021 0.000 1.070 70 Q CA 1.847 57.635 55.803 -0.026 0.000 0.957 70 Q CB -0.352 28.376 28.738 -0.017 0.000 1.131 70 Q HN 0.871 nan 8.270 nan 0.000 0.377 71 G N 3.891 112.681 108.800 -0.017 0.000 2.195 71 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 71 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 71 G C -0.117 174.774 174.900 -0.016 0.000 0.984 71 G CA 0.266 45.359 45.100 -0.012 0.000 0.633 71 G HN 0.603 nan 8.290 nan 0.000 0.525 72 E N 0.963 121.148 120.200 -0.026 0.000 2.283 72 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 72 E C -0.034 176.542 176.600 -0.041 0.000 1.027 72 E CA -0.236 56.150 56.400 -0.024 0.000 0.843 72 E CB 0.897 30.584 29.700 -0.021 0.000 1.062 72 E HN 0.237 nan 8.360 nan 0.000 0.401 73 K N 1.483 121.859 120.400 -0.039 0.000 2.318 73 K HA 0.519 4.839 4.320 -0.000 0.000 0.249 73 K C -0.590 175.954 176.600 -0.094 0.000 0.942 73 K CA -0.791 55.462 56.287 -0.058 0.000 0.808 73 K CB 2.180 34.656 32.500 -0.041 0.000 1.189 73 K HN 0.352 nan 8.250 nan 0.000 0.428 74 V N -1.240 118.597 119.914 -0.129 0.000 3.074 74 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 74 V C -0.344 175.635 176.094 -0.193 0.000 1.117 74 V CA -1.160 61.020 62.300 -0.201 0.000 1.014 74 V CB 1.738 33.417 31.823 -0.240 0.000 1.057 74 V HN 0.660 nan 8.190 nan 0.000 0.438 75 I N 2.596 123.007 120.570 -0.264 0.000 2.330 75 I HA 0.457 4.626 4.170 -0.000 0.000 0.289 75 I C -0.478 175.557 176.117 -0.137 0.000 1.001 75 I CA -0.317 60.866 61.300 -0.195 0.000 1.193 75 I CB 1.405 39.238 38.000 -0.279 0.000 1.345 75 I HN 0.484 nan 8.210 nan 0.000 0.461 76 I N 7.074 127.560 120.570 -0.139 0.000 2.342 76 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 76 I C -0.369 175.622 176.117 -0.210 0.000 1.010 76 I CA -0.686 60.508 61.300 -0.177 0.000 1.308 76 I CB 1.363 39.267 38.000 -0.160 0.000 1.400 76 I HN 0.187 nan 8.210 nan 0.000 0.488 77 V N 5.508 125.272 119.914 -0.251 0.000 2.384 77 V HA 0.659 4.779 4.120 -0.000 0.000 0.287 77 V C 0.451 176.381 176.094 -0.274 0.000 1.020 77 V CA -0.440 61.693 62.300 -0.279 0.000 0.850 77 V CB 1.343 32.948 31.823 -0.364 0.000 0.987 77 V HN 0.917 nan 8.190 nan 0.000 0.436 78 G N 3.810 112.505 108.800 -0.176 0.000 2.590 78 G HA2 0.728 4.688 3.960 -0.000 0.000 0.310 78 G HA3 0.728 4.688 3.960 -0.000 0.000 0.310 78 G C -0.887 174.051 174.900 0.064 0.000 1.347 78 G CA -0.582 44.490 45.100 -0.047 0.000 0.963 78 G HN 0.790 nan 8.290 nan 0.000 0.494 79 E N 1.291 121.549 120.200 0.097 0.000 2.212 79 E HA 0.659 5.009 4.350 -0.000 0.000 0.270 79 E C 0.892 177.456 176.600 -0.060 0.000 0.956 79 E CA -0.100 56.288 56.400 -0.020 0.000 0.825 79 E CB 1.936 31.457 29.700 -0.298 0.000 1.167 79 E HN 0.674 nan 8.360 nan 0.000 0.400 80 S N 1.575 117.170 115.700 -0.176 0.000 4.157 80 S HA -0.388 4.082 4.470 -0.000 0.000 0.538 80 S C 1.239 175.963 174.600 0.207 0.000 1.820 80 S CA 1.728 59.754 58.200 -0.291 0.000 4.198 80 S CB -1.630 61.401 63.200 -0.282 0.000 0.638 80 S HN 0.837 nan 8.310 nan 0.000 0.457 81 C N 2.898 122.379 119.300 0.302 0.000 2.562 81 C HA 0.588 5.048 4.460 -0.000 0.000 0.266 81 C C 2.800 178.019 174.990 0.382 0.000 1.382 81 C CA 0.428 59.690 59.018 0.408 0.000 1.742 81 C CB -1.779 26.238 27.740 0.462 0.000 1.812 81 C HN 0.780 nan 8.230 nan 0.000 0.559 82 A N 1.024 124.015 122.820 0.284 0.000 2.216 82 A HA 0.164 4.484 4.320 -0.000 0.000 0.214 82 A C 2.281 179.984 177.584 0.198 0.000 1.160 82 A CA 1.393 53.571 52.037 0.236 0.000 0.725 82 A CB -0.719 18.341 19.000 0.100 0.000 0.784 82 A HN 0.549 nan 8.150 nan 0.000 0.472 83 G N 0.018 108.984 108.800 0.276 0.000 2.462 83 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 83 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 83 G C 1.404 176.423 174.900 0.198 0.000 1.121 83 G CA 1.013 46.349 45.100 0.393 0.000 0.758 83 G HN 0.488 nan 8.290 nan 0.000 0.559 84 L N 0.301 121.595 121.223 0.119 0.000 2.156 84 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 84 L C 2.600 179.512 176.870 0.069 0.000 1.095 84 L CA 0.495 55.311 54.840 -0.040 0.000 0.770 84 L CB -0.255 41.592 42.059 -0.353 0.000 0.914 84 L HN 0.162 nan 8.230 nan 0.000 0.439 85 N N 0.294 119.136 118.700 0.238 0.000 2.171 85 N HA -0.092 4.647 4.740 -0.000 0.000 0.184 85 N C 1.947 177.479 175.510 0.037 0.000 1.021 85 N CA 1.260 54.425 53.050 0.191 0.000 0.854 85 N CB 0.015 38.581 38.487 0.131 0.000 0.994 85 N HN 0.328 nan 8.380 nan 0.000 0.426 86 I N 1.573 122.136 120.570 -0.012 0.000 2.127 86 I HA -0.252 3.918 4.170 -0.000 0.000 0.241 86 I C 2.495 178.568 176.117 -0.073 0.000 1.075 86 I CA 1.123 62.401 61.300 -0.037 0.000 1.334 86 I CB -0.383 37.568 38.000 -0.082 0.000 1.040 86 I HN 0.055 nan 8.210 nan 0.000 0.405 87 A N 0.959 123.551 122.820 -0.380 0.000 1.902 87 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 87 A C 2.287 179.494 177.584 -0.629 0.000 1.181 87 A CA 1.508 52.933 52.037 -1.020 0.000 0.623 87 A CB -0.846 16.753 19.000 -2.335 0.000 0.818 87 A HN 0.392 nan 8.150 nan 0.000 0.443 88 I N -0.270 120.131 120.570 -0.282 0.000 2.226 88 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 88 I C 2.949 179.132 176.117 0.109 0.000 1.100 88 I CA 1.130 62.492 61.300 0.103 0.000 1.374 88 I CB -0.291 37.838 38.000 0.216 0.000 1.057 88 I HN 0.361 nan 8.210 nan 0.000 0.413 89 A N 0.559 123.437 122.820 0.096 0.000 1.898 89 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 89 A C 2.514 180.226 177.584 0.212 0.000 1.181 89 A CA 1.661 53.809 52.037 0.186 0.000 0.620 89 A CB -0.795 18.279 19.000 0.124 0.000 0.819 89 A HN 0.418 nan 8.150 nan 0.000 0.442 90 A N -0.358 122.549 122.820 0.146 0.000 1.969 90 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 90 A C 1.707 179.383 177.584 0.152 0.000 1.169 90 A CA 1.804 53.943 52.037 0.169 0.000 0.635 90 A CB -0.474 18.673 19.000 0.246 0.000 0.810 90 A HN 0.412 nan 8.150 nan 0.000 0.445 91 D N -0.671 119.815 120.400 0.144 0.000 2.224 91 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 91 D C 2.148 178.460 176.300 0.020 0.000 0.965 91 D CA 0.825 54.900 54.000 0.125 0.000 0.852 91 D CB -0.084 40.830 40.800 0.190 0.000 0.947 91 D HN 0.478 nan 8.370 nan 0.000 0.494 92 R N -1.148 119.322 120.500 -0.051 0.000 2.206 92 R HA 0.082 4.422 4.340 -0.000 0.000 0.198 92 R C 0.381 176.300 176.300 -0.636 0.000 0.986 92 R CA 0.395 56.279 56.100 -0.359 0.000 1.029 92 R CB 0.487 30.502 30.300 -0.474 0.000 0.966 92 R HN 0.201 nan 8.270 nan 0.000 0.487 93 Y N -0.677 119.644 120.300 0.036 0.000 2.658 93 Y HA 0.144 4.694 4.550 -0.000 0.000 0.273 93 Y C 1.069 176.978 175.900 0.015 0.000 0.992 93 Y CA -0.585 57.525 58.100 0.017 0.000 1.105 93 Y CB 0.606 39.069 38.460 0.006 0.000 1.188 93 Y HN -0.228 nan 8.280 nan 0.000 0.616 94 V N 0.578 120.558 119.914 0.111 0.000 2.370 94 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 94 V C 1.413 177.544 176.094 0.061 0.000 1.068 94 V CA 2.631 64.979 62.300 0.081 0.000 1.061 94 V CB 0.096 31.952 31.823 0.055 0.000 0.656 94 V HN 0.495 nan 8.190 nan 0.000 0.455 95 D N -0.734 119.704 120.400 0.062 0.000 2.363 95 D HA -0.034 4.606 4.640 -0.000 0.000 0.220 95 D C 1.815 178.135 176.300 0.034 0.000 0.994 95 D CA 0.610 54.635 54.000 0.041 0.000 0.890 95 D CB -0.017 40.805 40.800 0.035 0.000 0.906 95 D HN 0.538 nan 8.370 nan 0.000 0.530 96 K N 0.056 120.487 120.400 0.052 0.000 2.374 96 K HA 0.230 4.550 4.320 -0.000 0.000 0.196 96 K C 0.470 177.061 176.600 -0.015 0.000 1.023 96 K CA 0.052 56.345 56.287 0.010 0.000 1.103 96 K CB 1.471 33.972 32.500 0.001 0.000 0.848 96 K HN 0.082 nan 8.250 nan 0.000 0.528 97 I N 0.888 121.457 120.570 -0.001 0.000 2.382 97 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 97 I C 0.879 176.971 176.117 -0.042 0.000 1.007 97 I CA -0.362 60.922 61.300 -0.026 0.000 1.142 97 I CB 1.837 39.839 38.000 0.004 0.000 1.289 97 I HN -0.031 nan 8.210 nan 0.000 0.453 98 A N 5.276 128.059 122.820 -0.061 0.000 1.968 98 A HA 0.537 4.857 4.320 -0.000 0.000 0.217 98 A C 0.983 178.505 177.584 -0.103 0.000 1.169 98 A CA 1.249 53.257 52.037 -0.049 0.000 0.638 98 A CB 0.060 19.037 19.000 -0.037 0.000 0.812 98 A HN 0.809 nan 8.150 nan 0.000 0.446 99 A N -2.801 119.944 122.820 -0.124 0.000 2.583 99 A HA 0.563 4.882 4.320 -0.000 0.000 0.292 99 A C -0.192 177.322 177.584 -0.117 0.000 1.045 99 A CA -0.008 51.915 52.037 -0.189 0.000 0.672 99 A CB -0.112 18.741 19.000 -0.246 0.000 1.283 99 A HN 1.225 nan 8.150 nan 0.000 0.419 100 G N -0.344 108.399 108.800 -0.096 0.000 2.416 100 G HA2 0.627 4.587 3.960 -0.000 0.000 0.329 100 G HA3 0.627 4.587 3.960 -0.000 0.000 0.329 100 G C -1.164 173.618 174.900 -0.197 0.000 1.173 100 G CA -0.524 44.474 45.100 -0.170 0.000 0.929 100 G HN 1.245 nan 8.290 nan 0.000 0.475 101 V N 1.941 121.646 119.914 -0.348 0.000 2.444 101 V HA 0.437 4.557 4.120 -0.000 0.000 0.294 101 V C -1.074 174.771 176.094 -0.415 0.000 1.022 101 V CA -0.700 61.491 62.300 -0.181 0.000 0.850 101 V CB 1.278 33.074 31.823 -0.045 0.000 0.992 101 V HN 0.599 nan 8.190 nan 0.000 0.426 102 F N 3.961 123.947 119.950 0.060 0.000 2.385 102 F HA 0.423 4.950 4.527 -0.000 0.000 0.360 102 F C 0.459 176.199 175.800 -0.100 0.000 1.122 102 F CA -0.371 57.630 58.000 0.001 0.000 1.090 102 F CB 0.790 39.803 39.000 0.022 0.000 1.150 102 F HN 0.536 nan 8.300 nan 0.000 0.472 103 H N 5.656 124.696 119.070 -0.050 0.000 2.691 103 H HA 0.225 4.781 4.556 -0.000 0.000 0.281 103 H C -0.025 175.214 175.328 -0.150 0.000 1.121 103 H CA -0.515 55.482 56.048 -0.084 0.000 1.254 103 H CB 0.111 29.868 29.762 -0.008 0.000 1.390 103 H HN 0.674 nan 8.280 nan 0.000 0.491 104 N N 2.588 121.185 118.700 -0.173 0.000 2.714 104 N HA -0.227 4.513 4.740 -0.000 0.000 0.252 104 N C -0.683 174.737 175.510 -0.151 0.000 1.014 104 N CA 1.186 54.194 53.050 -0.070 0.000 0.735 104 N CB -0.889 37.546 38.487 -0.087 0.000 0.924 104 N HN 0.583 nan 8.380 nan 0.000 0.540 105 S N -0.414 115.322 115.700 0.061 0.000 2.566 105 S HA 0.600 5.070 4.470 -0.000 0.000 0.298 105 S C 0.004 174.984 174.600 0.634 0.000 1.083 105 S CA -0.821 57.554 58.200 0.292 0.000 0.978 105 S CB 1.155 64.539 63.200 0.307 0.000 1.073 105 S HN 0.167 nan 8.310 nan 0.000 0.491 106 L N 2.794 124.470 121.223 0.755 0.000 2.559 106 L HA 0.235 4.575 4.340 -0.000 0.000 0.282 106 L C -0.129 177.005 176.870 0.441 0.000 1.232 106 L CA 0.593 55.797 54.840 0.607 0.000 0.885 106 L CB 0.233 42.586 42.059 0.491 0.000 1.131 106 L HN 0.648 nan 8.230 nan 0.000 0.498 107 L N 6.962 128.344 121.223 0.265 0.000 2.445 107 L HA 0.529 4.869 4.340 -0.000 0.000 0.252 107 L C -2.297 174.651 176.870 0.129 0.000 1.105 107 L CA -1.623 53.231 54.840 0.024 0.000 0.943 107 L CB 0.707 42.717 42.059 -0.083 0.000 1.277 107 L HN 0.405 nan 8.230 nan 0.000 0.465 108 P HA 0.161 nan 4.420 nan 0.000 0.269 108 P C -1.115 176.264 177.300 0.131 0.000 1.211 108 P CA 0.125 63.327 63.100 0.169 0.000 0.781 108 P CB 0.530 32.253 31.700 0.039 0.000 0.877 109 D N -1.463 118.951 120.400 0.023 0.000 2.712 109 D HA 0.312 4.952 4.640 -0.000 0.000 0.252 109 D C 0.574 176.853 176.300 -0.035 0.000 1.123 109 D CA -0.397 53.331 54.000 -0.454 0.000 1.109 109 D CB -0.433 39.997 40.800 -0.616 0.000 1.313 109 D HN 0.342 nan 8.370 nan 0.000 0.629 110 T N -3.310 111.148 114.554 -0.161 0.000 2.990 110 T HA 0.133 4.483 4.350 -0.000 0.000 0.249 110 T C 1.705 176.343 174.700 -0.103 0.000 1.039 110 T CA 0.190 62.292 62.100 0.003 0.000 1.036 110 T CB -0.355 68.540 68.868 0.045 0.000 0.994 110 T HN 0.149 nan 8.240 nan 0.000 0.489 111 V N 1.132 120.909 119.914 -0.228 0.000 2.719 111 V HA 0.108 4.228 4.120 -0.000 0.000 0.252 111 V C 0.877 176.640 176.094 -0.552 0.000 1.065 111 V CA 1.136 63.197 62.300 -0.399 0.000 1.086 111 V CB -0.557 30.967 31.823 -0.498 0.000 0.700 111 V HN 0.609 nan 8.190 nan 0.000 0.467 112 H N -1.265 117.674 119.070 -0.218 0.000 2.713 112 H HA 0.557 5.113 4.556 -0.000 0.000 0.340 112 H C 0.585 175.819 175.328 -0.158 0.000 1.271 112 H CA -0.100 55.773 56.048 -0.291 0.000 1.306 112 H CB 0.815 30.190 29.762 -0.645 0.000 1.839 112 H HN 0.207 nan 8.280 nan 0.000 0.627 113 S N 0.347 116.060 115.700 0.022 0.000 2.589 113 S HA 0.042 4.511 4.470 -0.000 0.000 0.265 113 S C -1.717 172.878 174.600 -0.009 0.000 1.342 113 S CA -0.905 57.276 58.200 -0.032 0.000 1.005 113 S CB 0.825 64.018 63.200 -0.012 0.000 0.909 113 S HN 0.441 nan 8.310 nan 0.000 0.555 114 P HA -0.103 nan 4.420 nan 0.000 0.218 114 P C 1.401 178.740 177.300 0.065 0.000 1.146 114 P CA 1.567 64.588 63.100 -0.132 0.000 0.813 114 P CB -0.165 31.281 31.700 -0.425 0.000 0.778 115 S N -3.052 112.686 115.700 0.064 0.000 2.603 115 S HA -0.097 4.373 4.470 -0.000 0.000 0.220 115 S C 1.792 176.484 174.600 0.153 0.000 0.967 115 S CA -0.126 58.127 58.200 0.087 0.000 0.920 115 S CB -1.332 61.903 63.200 0.059 0.000 0.773 115 S HN 0.073 nan 8.310 nan 0.000 0.529 116 Y N 4.043 124.377 120.300 0.056 0.000 2.128 116 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 116 Y C 2.702 178.668 175.900 0.110 0.000 1.154 116 Y CA 2.093 60.226 58.100 0.055 0.000 1.149 116 Y CB -1.110 37.388 38.460 0.062 0.000 0.976 116 Y HN 0.503 nan 8.280 nan 0.000 0.505 117 T N -3.157 111.513 114.554 0.192 0.000 2.951 117 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 117 T C 1.955 176.724 174.700 0.116 0.000 1.073 117 T CA 1.171 63.408 62.100 0.228 0.000 1.134 117 T CB -1.038 68.062 68.868 0.387 0.000 0.884 117 T HN 0.155 nan 8.240 nan 0.000 0.479 118 V N 1.639 121.584 119.914 0.051 0.000 2.358 118 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 118 V C 2.742 178.765 176.094 -0.118 0.000 1.047 118 V CA 1.863 64.150 62.300 -0.023 0.000 1.035 118 V CB -0.748 31.084 31.823 0.015 0.000 0.658 118 V HN 0.482 nan 8.190 nan 0.000 0.452 119 E N 0.015 120.144 120.200 -0.117 0.000 2.058 119 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 119 E C 2.265 178.691 176.600 -0.291 0.000 0.997 119 E CA 1.617 57.913 56.400 -0.173 0.000 0.801 119 E CB -0.155 29.461 29.700 -0.140 0.000 0.746 119 E HN 0.390 nan 8.360 nan 0.000 0.450 120 K N 0.243 120.399 120.400 -0.406 0.000 2.097 120 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 120 K C 1.914 178.189 176.600 -0.542 0.000 1.050 120 K CA 0.505 56.474 56.287 -0.530 0.000 0.938 120 K CB -0.237 31.749 32.500 -0.856 0.000 0.718 120 K HN 0.032 nan 8.250 nan 0.000 0.442 121 L N 0.560 121.353 121.223 -0.717 0.000 2.046 121 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 121 L C 1.584 178.091 176.870 -0.606 0.000 1.077 121 L CA 1.686 55.799 54.840 -1.212 0.000 0.747 121 L CB -0.294 41.139 42.059 -1.042 0.000 0.896 121 L HN 0.156 nan 8.230 nan 0.000 0.432 122 L N -0.738 120.268 121.223 -0.362 0.000 2.201 122 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 122 L C 2.552 179.307 176.870 -0.191 0.000 1.105 122 L CA 1.296 56.014 54.840 -0.203 0.000 0.775 122 L CB -0.618 41.353 42.059 -0.147 0.000 0.913 122 L HN 0.453 nan 8.230 nan 0.000 0.440 123 E N 0.456 120.511 120.200 -0.242 0.000 2.072 123 E HA -0.210 4.139 4.350 -0.000 0.000 0.191 123 E C 2.277 178.763 176.600 -0.189 0.000 0.985 123 E CA 1.601 57.874 56.400 -0.211 0.000 0.801 123 E CB 0.139 29.689 29.700 -0.250 0.000 0.750 123 E HN 0.502 nan 8.360 nan 0.000 0.452 124 S N -0.540 115.022 115.700 -0.230 0.000 2.423 124 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 124 S C 0.683 175.260 174.600 -0.037 0.000 1.014 124 S CA 0.377 58.496 58.200 -0.136 0.000 0.965 124 S CB 0.015 63.124 63.200 -0.151 0.000 0.785 124 S HN 0.276 nan 8.310 nan 0.000 0.495 125 F N 2.839 122.647 119.950 -0.238 0.000 2.931 125 F HA 0.448 4.975 4.527 -0.000 0.000 0.375 125 F C -2.541 173.177 175.800 -0.137 0.000 1.243 125 F CA -1.906 55.996 58.000 -0.163 0.000 1.206 125 F CB 1.825 40.714 39.000 -0.184 0.000 1.643 125 F HN -0.075 nan 8.300 nan 0.000 0.593 126 P HA 0.035 nan 4.420 nan 0.000 0.245 126 P C -0.293 176.913 177.300 -0.157 0.000 1.203 126 P CA 0.559 63.570 63.100 -0.148 0.000 0.792 126 P CB 0.396 32.007 31.700 -0.148 0.000 0.997 127 D N 0.498 120.710 120.400 -0.313 0.000 2.427 127 D HA 0.389 5.029 4.640 -0.000 0.000 0.226 127 D C 0.487 176.710 176.300 -0.128 0.000 1.076 127 D CA -0.785 53.090 54.000 -0.208 0.000 0.849 127 D CB 0.940 41.596 40.800 -0.241 0.000 1.052 127 D HN -0.120 nan 8.370 nan 0.000 0.515 128 A N 4.701 127.591 122.820 0.118 0.000 2.310 128 A HA 0.179 4.499 4.320 -0.000 0.000 0.230 128 A C 1.415 179.100 177.584 0.169 0.000 1.294 128 A CA 0.143 52.338 52.037 0.265 0.000 0.898 128 A CB -0.476 18.707 19.000 0.305 0.000 0.917 128 A HN 0.784 nan 8.150 nan 0.000 0.491 129 R N -0.296 120.256 120.500 0.087 0.000 3.896 129 R HA -0.248 4.092 4.340 -0.000 0.000 0.391 129 R C 0.443 176.771 176.300 0.047 0.000 0.244 129 R CA 1.828 57.965 56.100 0.061 0.000 1.261 129 R CB -1.477 28.881 30.300 0.098 0.000 0.966 129 R HN 0.653 nan 8.270 nan 0.000 0.576 130 D N 1.786 122.211 120.400 0.043 0.000 2.319 130 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 130 D C -0.094 176.171 176.300 -0.057 0.000 1.094 130 D CA 0.263 54.262 54.000 -0.003 0.000 0.856 130 D CB -0.178 40.623 40.800 0.002 0.000 0.915 130 D HN 0.239 nan 8.370 nan 0.000 0.517 131 T N 1.162 115.676 114.554 -0.066 0.000 2.940 131 T HA 0.112 4.462 4.350 -0.000 0.000 0.309 131 T C 0.272 174.724 174.700 -0.414 0.000 1.056 131 T CA 0.136 62.104 62.100 -0.219 0.000 1.137 131 T CB 1.064 69.797 68.868 -0.225 0.000 0.976 131 T HN 0.131 nan 8.240 nan 0.000 0.547 132 E N 0.951 120.860 120.200 -0.485 0.000 2.212 132 E HA 0.498 4.848 4.350 -0.000 0.000 0.270 132 E C -1.159 174.839 176.600 -1.004 0.000 0.956 132 E CA -0.676 55.369 56.400 -0.592 0.000 0.825 132 E CB 1.261 30.719 29.700 -0.403 0.000 1.167 132 E HN 0.551 nan 8.360 nan 0.000 0.400 133 Y N 0.552 120.413 120.300 -0.731 0.000 2.524 133 Y HA 0.577 5.127 4.550 -0.000 0.000 0.344 133 Y C -0.629 174.613 175.900 -1.097 0.000 1.012 133 Y CA -0.766 56.956 58.100 -0.631 0.000 1.068 133 Y CB 1.221 39.511 38.460 -0.283 0.000 1.249 133 Y HN 0.398 nan 8.280 nan 0.000 0.468 134 F N -0.920 119.131 119.950 0.168 0.000 2.664 134 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 134 F C -0.350 175.517 175.800 0.112 0.000 1.108 134 F CA -1.068 57.001 58.000 0.115 0.000 0.957 134 F CB 2.215 41.274 39.000 0.098 0.000 1.365 134 F HN 0.380 nan 8.300 nan 0.000 0.475 135 T N -0.817 113.912 114.554 0.291 0.000 2.883 135 T HA 0.853 5.203 4.350 -0.000 0.000 0.301 135 T C -1.263 173.589 174.700 0.252 0.000 1.158 135 T CA -0.796 61.401 62.100 0.162 0.000 1.007 135 T CB 2.223 71.115 68.868 0.041 0.000 1.186 135 T HN 0.773 nan 8.240 nan 0.000 0.499 136 F N -1.553 118.442 119.950 0.075 0.000 2.662 136 F HA 0.795 5.322 4.527 -0.000 0.000 0.312 136 F C -0.948 174.890 175.800 0.063 0.000 1.113 136 F CA -1.140 56.900 58.000 0.066 0.000 0.951 136 F CB 1.093 40.131 39.000 0.064 0.000 1.344 136 F HN 0.577 nan 8.300 nan 0.000 0.462 137 T N 2.894 117.572 114.554 0.207 0.000 2.767 137 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 137 T C -0.022 174.823 174.700 0.242 0.000 0.963 137 T CA -0.672 61.486 62.100 0.096 0.000 1.019 137 T CB 0.467 69.395 68.868 0.099 0.000 0.923 137 T HN 0.798 nan 8.240 nan 0.000 0.468 138 N N 3.332 122.112 118.700 0.133 0.000 2.322 138 N HA 0.105 4.845 4.740 -0.000 0.000 0.270 138 N C 1.438 177.064 175.510 0.194 0.000 1.286 138 N CA -0.871 52.347 53.050 0.281 0.000 0.948 138 N CB 0.219 38.839 38.487 0.222 0.000 1.164 138 N HN 0.668 nan 8.380 nan 0.000 0.551 139 I N -4.184 116.493 120.570 0.178 0.000 2.614 139 I HA -0.096 4.074 4.170 -0.000 0.000 0.258 139 I C 0.926 177.098 176.117 0.090 0.000 1.189 139 I CA 1.351 62.723 61.300 0.121 0.000 1.462 139 I CB -0.912 37.149 38.000 0.101 0.000 1.092 139 I HN 0.593 nan 8.210 nan 0.000 0.442 140 T N -2.035 112.571 114.554 0.087 0.000 3.086 140 T HA 0.513 4.863 4.350 -0.000 0.000 0.250 140 T C 1.446 176.178 174.700 0.054 0.000 1.074 140 T CA 0.287 62.425 62.100 0.063 0.000 0.988 140 T CB 0.522 69.423 68.868 0.056 0.000 0.988 140 T HN 0.673 nan 8.240 nan 0.000 0.530 141 G N 1.323 110.159 108.800 0.060 0.000 2.195 141 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.224 141 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.224 141 G C -0.229 174.687 174.900 0.027 0.000 0.990 141 G CA -0.331 44.795 45.100 0.043 0.000 0.639 141 G HN 0.613 nan 8.290 nan 0.000 0.514 142 E N 1.168 121.382 120.200 0.024 0.000 2.354 142 E HA 0.464 4.814 4.350 -0.000 0.000 0.269 142 E C -0.099 176.468 176.600 -0.054 0.000 1.036 142 E CA 0.148 56.547 56.400 -0.002 0.000 0.876 142 E CB 0.724 30.433 29.700 0.016 0.000 1.009 142 E HN 0.094 nan 8.360 nan 0.000 0.416 143 T N 3.733 118.242 114.554 -0.074 0.000 2.729 143 T HA 0.216 4.566 4.350 -0.000 0.000 0.296 143 T C 0.049 174.620 174.700 -0.215 0.000 0.928 143 T CA -0.462 61.557 62.100 -0.135 0.000 1.045 143 T CB 0.120 68.940 68.868 -0.080 0.000 0.902 143 T HN 0.203 nan 8.240 nan 0.000 0.500 144 I N 3.531 123.831 120.570 -0.450 0.000 2.392 144 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 144 I C 0.829 176.704 176.117 -0.404 0.000 0.985 144 I CA -0.531 60.439 61.300 -0.551 0.000 1.221 144 I CB 1.311 38.649 38.000 -1.105 0.000 1.366 144 I HN 0.494 nan 8.210 nan 0.000 0.467 145 T N 5.254 119.670 114.554 -0.231 0.000 2.767 145 T HA 0.458 4.808 4.350 -0.000 0.000 0.284 145 T C 0.463 175.161 174.700 -0.003 0.000 0.973 145 T CA -0.460 61.600 62.100 -0.067 0.000 0.996 145 T CB 1.009 69.845 68.868 -0.053 0.000 0.927 145 T HN 0.754 nan 8.240 nan 0.000 0.456 146 T N 1.165 115.821 114.554 0.170 0.000 2.952 146 T HA 0.825 5.175 4.350 -0.000 0.000 0.286 146 T C -0.205 174.689 174.700 0.323 0.000 1.024 146 T CA -1.125 61.113 62.100 0.230 0.000 1.029 146 T CB 1.248 70.303 68.868 0.312 0.000 1.094 146 T HN 0.677 nan 8.240 nan 0.000 0.515 147 M N 0.109 119.850 119.600 0.234 0.000 2.550 147 M HA 0.803 5.283 4.480 -0.000 0.000 0.292 147 M C -1.379 175.023 176.300 0.170 0.000 1.221 147 M CA -1.166 54.176 55.300 0.070 0.000 0.873 147 M CB 2.406 34.961 32.600 -0.075 0.000 1.727 147 M HN 0.534 nan 8.290 nan 0.000 0.459 148 K N 3.153 123.647 120.400 0.157 0.000 2.425 148 K HA 0.589 4.909 4.320 -0.000 0.000 0.259 148 K C -1.729 174.864 176.600 -0.011 0.000 0.978 148 K CA -0.383 55.982 56.287 0.130 0.000 0.883 148 K CB 0.801 33.451 32.500 0.250 0.000 1.110 148 K HN 0.912 nan 8.250 nan 0.000 0.436 149 L N 3.541 124.790 121.223 0.044 0.000 2.455 149 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 149 L C 1.100 178.004 176.870 0.056 0.000 1.174 149 L CA -0.241 54.645 54.840 0.076 0.000 0.869 149 L CB 0.620 42.793 42.059 0.190 0.000 1.130 149 L HN 0.822 nan 8.230 nan 0.000 0.474 150 G N 1.748 110.570 108.800 0.037 0.000 2.483 150 G HA2 0.156 4.116 3.960 -0.000 0.000 0.248 150 G HA3 0.156 4.116 3.960 -0.000 0.000 0.248 150 G C 0.514 175.555 174.900 0.235 0.000 1.248 150 G CA -0.478 44.624 45.100 0.003 0.000 0.838 150 G HN 0.494 nan 8.290 nan 0.000 0.566 151 F N 1.414 121.424 119.950 0.099 0.000 2.293 151 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 151 F C 2.594 178.509 175.800 0.192 0.000 1.086 151 F CA 0.120 58.220 58.000 0.167 0.000 1.375 151 F CB -0.666 38.414 39.000 0.134 0.000 1.045 151 F HN 0.218 nan 8.300 nan 0.000 0.516 152 V N -0.360 119.735 119.914 0.301 0.000 2.379 152 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 152 V C 2.419 178.623 176.094 0.183 0.000 1.044 152 V CA 1.087 63.498 62.300 0.185 0.000 1.036 152 V CB -0.768 31.131 31.823 0.127 0.000 0.664 152 V HN 0.229 nan 8.190 nan 0.000 0.453 153 L N -0.278 121.071 121.223 0.210 0.000 2.012 153 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 153 L C 2.241 179.275 176.870 0.273 0.000 1.073 153 L CA 1.955 56.934 54.840 0.232 0.000 0.748 153 L CB -0.423 41.773 42.059 0.229 0.000 0.891 153 L HN 0.197 nan 8.230 nan 0.000 0.431 154 L N -1.148 120.289 121.223 0.357 0.000 2.017 154 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 154 L C 2.793 179.889 176.870 0.378 0.000 1.073 154 L CA 1.072 56.197 54.840 0.475 0.000 0.745 154 L CB -0.688 41.670 42.059 0.499 0.000 0.894 154 L HN 0.274 nan 8.230 nan 0.000 0.432 155 R N 0.681 121.246 120.500 0.108 0.000 2.066 155 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 155 R C 1.964 178.226 176.300 -0.064 0.000 1.131 155 R CA 1.635 57.538 56.100 -0.328 0.000 0.955 155 R CB -0.283 29.703 30.300 -0.523 0.000 0.851 155 R HN 0.450 nan 8.270 nan 0.000 0.432 156 E N -1.368 118.857 120.200 0.041 0.000 2.307 156 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 156 E C 1.196 177.862 176.600 0.109 0.000 0.975 156 E CA 0.566 57.003 56.400 0.063 0.000 0.878 156 E CB 0.212 29.954 29.700 0.069 0.000 0.845 156 E HN 0.383 nan 8.360 nan 0.000 0.488 157 N N -0.421 118.366 118.700 0.145 0.000 2.545 157 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 157 N C 1.312 176.863 175.510 0.068 0.000 1.043 157 N CA 0.246 53.363 53.050 0.112 0.000 0.879 157 N CB 0.349 38.908 38.487 0.120 0.000 1.210 157 N HN -0.079 nan 8.380 nan 0.000 0.437 158 L N -0.865 120.451 121.223 0.156 0.000 2.145 158 L HA 0.222 4.562 4.340 -0.000 0.000 0.201 158 L C 0.244 177.123 176.870 0.015 0.000 1.075 158 L CA 1.174 56.106 54.840 0.153 0.000 0.773 158 L CB -0.049 42.203 42.059 0.323 0.000 0.936 158 L HN 0.092 nan 8.230 nan 0.000 0.451 159 F N -0.871 119.184 119.950 0.174 0.000 2.837 159 F HA 0.160 4.687 4.527 -0.000 0.000 0.298 159 F C 1.824 177.656 175.800 0.052 0.000 1.161 159 F CA -0.174 57.908 58.000 0.137 0.000 1.353 159 F CB -0.881 38.236 39.000 0.195 0.000 0.951 159 F HN -0.098 nan 8.300 nan 0.000 0.508 160 T N -0.446 114.201 114.554 0.155 0.000 2.649 160 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 160 T C 1.884 176.625 174.700 0.067 0.000 1.036 160 T CA 1.586 63.738 62.100 0.087 0.000 1.157 160 T CB -0.020 68.892 68.868 0.075 0.000 0.861 160 T HN 0.120 nan 8.240 nan 0.000 0.445 161 K N 0.008 120.453 120.400 0.075 0.000 2.373 161 K HA 0.275 4.595 4.320 -0.000 0.000 0.202 161 K C 0.461 177.112 176.600 0.084 0.000 1.025 161 K CA -0.118 56.205 56.287 0.060 0.000 1.115 161 K CB -0.089 32.435 32.500 0.040 0.000 0.858 161 K HN 0.345 nan 8.250 nan 0.000 0.525 162 C N 2.417 121.803 119.300 0.143 0.000 2.649 162 C HA 0.133 4.592 4.460 -0.000 0.000 0.377 162 C C 1.577 176.656 174.990 0.148 0.000 1.321 162 C CA -0.488 58.644 59.018 0.190 0.000 2.368 162 C CB 0.590 28.561 27.740 0.385 0.000 2.597 162 C HN 0.519 nan 8.230 nan 0.000 0.678 163 T N -0.409 114.228 114.554 0.138 0.000 2.813 163 T HA 0.078 4.428 4.350 -0.000 0.000 0.297 163 T C 0.700 175.474 174.700 0.123 0.000 1.036 163 T CA -0.162 62.001 62.100 0.104 0.000 1.044 163 T CB 0.484 69.404 68.868 0.087 0.000 0.993 163 T HN 0.643 nan 8.240 nan 0.000 0.535 164 D N 1.515 121.970 120.400 0.092 0.000 2.178 164 D HA 0.010 4.650 4.640 -0.000 0.000 0.201 164 D C 2.313 178.648 176.300 0.059 0.000 0.980 164 D CA 1.511 55.572 54.000 0.102 0.000 0.842 164 D CB -0.887 39.952 40.800 0.066 0.000 0.948 164 D HN 0.825 nan 8.370 nan 0.000 0.472 165 G N 0.810 109.632 108.800 0.037 0.000 2.432 165 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 165 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 165 G C 1.580 176.475 174.900 -0.010 0.000 1.135 165 G CA 0.464 45.563 45.100 -0.002 0.000 0.767 165 G HN 0.140 nan 8.290 nan 0.000 0.550 166 E N -0.186 120.058 120.200 0.072 0.000 2.076 166 E HA -0.062 4.287 4.350 -0.000 0.000 0.190 166 E C 2.047 178.631 176.600 -0.026 0.000 0.979 166 E CA 0.478 56.948 56.400 0.116 0.000 0.807 166 E CB -0.482 29.378 29.700 0.266 0.000 0.761 166 E HN 0.520 nan 8.360 nan 0.000 0.454 167 Y N 2.242 122.447 120.300 -0.157 0.000 2.181 167 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 167 Y C 2.257 177.901 175.900 -0.427 0.000 1.146 167 Y CA 1.966 59.840 58.100 -0.376 0.000 1.164 167 Y CB -0.145 38.199 38.460 -0.195 0.000 0.982 167 Y HN -0.026 nan 8.280 nan 0.000 0.515 168 E N 0.450 120.353 120.200 -0.495 0.000 2.110 168 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 168 E C 2.340 178.604 176.600 -0.561 0.000 0.988 168 E CA 1.306 57.352 56.400 -0.591 0.000 0.804 168 E CB -0.700 28.803 29.700 -0.327 0.000 0.745 168 E HN 0.576 nan 8.360 nan 0.000 0.458 169 L N -0.184 120.772 121.223 -0.446 0.000 2.012 169 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 169 L C 2.210 178.636 176.870 -0.740 0.000 1.073 169 L CA 1.802 56.343 54.840 -0.497 0.000 0.748 169 L CB -0.809 41.033 42.059 -0.363 0.000 0.891 169 L HN 0.300 nan 8.230 nan 0.000 0.431 170 A N 0.273 122.643 122.820 -0.749 0.000 1.873 170 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 170 A C 2.232 179.381 177.584 -0.725 0.000 1.193 170 A CA 2.283 53.827 52.037 -0.823 0.000 0.629 170 A CB -0.578 17.814 19.000 -1.013 0.000 0.826 170 A HN 0.476 nan 8.150 nan 0.000 0.447 171 K N -1.130 118.768 120.400 -0.837 0.000 2.103 171 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 171 K C 1.987 178.279 176.600 -0.513 0.000 1.048 171 K CA 1.763 57.551 56.287 -0.832 0.000 0.930 171 K CB -0.284 31.462 32.500 -1.256 0.000 0.716 171 K HN 0.557 nan 8.250 nan 0.000 0.444 172 M N 0.238 119.523 119.600 -0.524 0.000 2.394 172 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 172 M C 1.544 177.616 176.300 -0.382 0.000 1.073 172 M CA 0.980 56.044 55.300 -0.393 0.000 1.111 172 M CB 0.443 32.813 32.600 -0.382 0.000 1.401 172 M HN 0.020 nan 8.290 nan 0.000 0.448 173 V N -4.657 114.934 119.914 -0.538 0.000 3.398 173 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 173 V C 0.337 176.244 176.094 -0.311 0.000 1.496 173 V CA -0.601 61.397 62.300 -0.504 0.000 1.044 173 V CB -0.350 30.958 31.823 -0.858 0.000 0.880 173 V HN 0.194 nan 8.190 nan 0.000 0.443 174 M N 2.677 122.143 119.600 -0.223 0.000 2.248 174 M HA 0.403 4.883 4.480 -0.000 0.000 0.345 174 M C 0.195 176.522 176.300 0.045 0.000 1.243 174 M CA 0.710 56.012 55.300 0.004 0.000 1.090 174 M CB 0.019 32.632 32.600 0.021 0.000 1.683 174 M HN 0.287 nan 8.290 nan 0.000 0.450 175 R N 3.136 123.699 120.500 0.105 0.000 2.939 175 R HA 0.526 4.866 4.340 -0.000 0.000 0.254 175 R C -0.476 175.885 176.300 0.101 0.000 1.123 175 R CA -0.993 55.159 56.100 0.087 0.000 1.020 175 R CB 1.065 31.434 30.300 0.114 0.000 1.206 175 R HN 0.658 nan 8.270 nan 0.000 0.491 176 K N 0.020 120.461 120.400 0.068 0.000 2.230 176 K HA 0.396 4.716 4.320 -0.000 0.000 0.253 176 K C 0.430 177.102 176.600 0.118 0.000 1.008 176 K CA 0.069 56.405 56.287 0.081 0.000 0.910 176 K CB 0.673 33.188 32.500 0.026 0.000 0.994 176 K HN 0.758 nan 8.250 nan 0.000 0.495 177 G N -0.641 108.228 108.800 0.115 0.000 2.682 177 G HA2 0.463 4.423 3.960 -0.000 0.000 0.290 177 G HA3 0.463 4.423 3.960 -0.000 0.000 0.290 177 G C -1.620 173.276 174.900 -0.007 0.000 1.425 177 G CA -0.404 44.740 45.100 0.074 0.000 0.807 177 G HN 0.415 nan 8.290 nan 0.000 0.482 178 S N -1.261 114.346 115.700 -0.155 0.000 2.533 178 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 178 S C 0.531 175.047 174.600 -0.141 0.000 1.143 178 S CA -0.648 57.369 58.200 -0.304 0.000 0.891 178 S CB 1.419 64.099 63.200 -0.866 0.000 1.105 178 S HN 0.532 nan 8.310 nan 0.000 0.468 179 L N 3.299 124.541 121.223 0.032 0.000 2.395 179 L HA 0.301 4.641 4.340 -0.000 0.000 0.218 179 L C 0.237 177.368 176.870 0.435 0.000 1.130 179 L CA 0.362 55.380 54.840 0.296 0.000 0.826 179 L CB -0.525 41.637 42.059 0.172 0.000 0.941 179 L HN 0.869 nan 8.230 nan 0.000 0.451 180 F N 0.122 120.201 119.950 0.215 0.000 3.048 180 F HA -0.366 4.160 4.527 -0.000 0.000 0.269 180 F C 1.835 177.713 175.800 0.129 0.000 0.960 180 F CA 0.923 59.029 58.000 0.176 0.000 0.909 180 F CB -1.926 37.242 39.000 0.279 0.000 0.837 180 F HN 0.252 nan 8.300 nan 0.000 0.768 181 Q N 1.261 121.159 119.800 0.165 0.000 2.061 181 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 181 Q C 2.078 178.127 176.000 0.082 0.000 0.984 181 Q CA 2.326 58.190 55.803 0.102 0.000 0.846 181 Q CB -0.135 28.628 28.738 0.041 0.000 0.902 181 Q HN 0.857 nan 8.270 nan 0.000 0.421 182 N N -1.518 117.221 118.700 0.065 0.000 2.381 182 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 182 N C 1.465 177.016 175.510 0.069 0.000 1.025 182 N CA 1.049 54.126 53.050 0.046 0.000 0.888 182 N CB 0.003 38.499 38.487 0.016 0.000 0.965 182 N HN 0.013 nan 8.380 nan 0.000 0.438 183 V N 0.927 120.916 119.914 0.124 0.000 2.535 183 V HA -0.040 4.080 4.120 -0.000 0.000 0.246 183 V C 2.325 178.472 176.094 0.089 0.000 1.045 183 V CA 0.842 63.212 62.300 0.117 0.000 1.058 183 V CB -0.505 31.429 31.823 0.184 0.000 0.689 183 V HN 0.305 nan 8.190 nan 0.000 0.461 184 L N 0.551 121.840 121.223 0.109 0.000 2.083 184 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 184 L C 2.737 179.611 176.870 0.007 0.000 1.083 184 L CA 1.586 56.456 54.840 0.049 0.000 0.752 184 L CB -0.759 41.331 42.059 0.051 0.000 0.899 184 L HN 0.374 nan 8.230 nan 0.000 0.433 185 A N -0.846 121.990 122.820 0.027 0.000 1.972 185 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 185 A C 2.120 179.703 177.584 -0.002 0.000 1.169 185 A CA 1.298 53.343 52.037 0.014 0.000 0.635 185 A CB -0.224 18.788 19.000 0.021 0.000 0.810 185 A HN 0.406 nan 8.150 nan 0.000 0.446 186 Q N -0.808 118.993 119.800 0.003 0.000 2.392 186 Q HA 0.097 4.436 4.340 -0.000 0.000 0.203 186 Q C 0.837 176.822 176.000 -0.025 0.000 0.917 186 Q CA 0.098 55.897 55.803 -0.006 0.000 0.939 186 Q CB -0.015 28.728 28.738 0.009 0.000 1.063 186 Q HN 0.665 nan 8.270 nan 0.000 0.516 187 R N 2.588 123.061 120.500 -0.045 0.000 2.490 187 R HA 0.176 4.516 4.340 -0.000 0.000 0.278 187 R C -2.151 174.071 176.300 -0.130 0.000 1.069 187 R CA -1.547 54.505 56.100 -0.080 0.000 1.080 187 R CB 0.439 30.681 30.300 -0.097 0.000 1.030 187 R HN -0.096 nan 8.270 nan 0.000 0.491 188 P HA -0.042 nan 4.420 nan 0.000 0.265 188 P C -0.972 176.178 177.300 -0.249 0.000 1.187 188 P CA 0.401 63.420 63.100 -0.135 0.000 0.766 188 P CB 0.502 32.150 31.700 -0.086 0.000 0.820 189 K N 1.756 122.023 120.400 -0.221 0.000 2.336 189 K HA 0.156 4.476 4.320 -0.000 0.000 0.262 189 K C 0.303 176.737 176.600 -0.277 0.000 0.992 189 K CA -0.145 55.961 56.287 -0.302 0.000 0.927 189 K CB -0.030 32.377 32.500 -0.156 0.000 0.956 189 K HN 0.268 nan 8.250 nan 0.000 0.495 190 F N 1.213 121.167 119.950 0.006 0.000 2.572 190 F HA -0.030 4.497 4.527 -0.000 0.000 0.370 190 F C 1.502 177.354 175.800 0.088 0.000 1.103 190 F CA -0.248 57.779 58.000 0.045 0.000 1.286 190 F CB -0.020 39.001 39.000 0.034 0.000 1.105 190 F HN 0.482 nan 8.300 nan 0.000 0.583 191 T N -0.588 114.143 114.554 0.294 0.000 2.882 191 T HA 0.184 4.534 4.350 -0.000 0.000 0.287 191 T C 0.945 175.751 174.700 0.177 0.000 1.014 191 T CA -0.771 61.432 62.100 0.171 0.000 1.049 191 T CB 1.297 70.238 68.868 0.122 0.000 1.001 191 T HN 0.556 nan 8.240 nan 0.000 0.525 192 E N 0.736 120.999 120.200 0.104 0.000 2.158 192 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 192 E C 2.115 178.755 176.600 0.065 0.000 0.982 192 E CA 1.086 57.534 56.400 0.080 0.000 0.823 192 E CB -0.061 29.666 29.700 0.046 0.000 0.766 192 E HN 0.914 nan 8.360 nan 0.000 0.468 193 K N -0.306 120.130 120.400 0.060 0.000 2.155 193 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 193 K C 1.930 178.565 176.600 0.058 0.000 1.052 193 K CA 1.401 57.715 56.287 0.045 0.000 0.948 193 K CB -0.223 32.297 32.500 0.033 0.000 0.728 193 K HN 0.001 nan 8.250 nan 0.000 0.448 194 G N 0.675 109.532 108.800 0.095 0.000 2.558 194 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 194 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 194 G C 1.109 176.100 174.900 0.151 0.000 1.567 194 G CA 0.320 45.489 45.100 0.116 0.000 0.950 194 G HN 0.297 nan 8.290 nan 0.000 0.517 195 Y N 2.013 122.360 120.300 0.078 0.000 2.128 195 Y HA -0.052 4.498 4.550 -0.000 0.000 0.284 195 Y C 2.776 178.747 175.900 0.117 0.000 1.154 195 Y CA 1.848 59.992 58.100 0.073 0.000 1.149 195 Y CB -0.716 37.760 38.460 0.028 0.000 0.976 195 Y HN 0.167 nan 8.280 nan 0.000 0.505 196 G N -1.027 107.794 108.800 0.035 0.000 2.475 196 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 196 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 196 G C 1.775 176.627 174.900 -0.080 0.000 1.125 196 G CA 1.493 46.576 45.100 -0.029 0.000 0.755 196 G HN 0.560 nan 8.290 nan 0.000 0.565 197 S N 0.136 115.806 115.700 -0.050 0.000 2.478 197 S HA 0.176 4.646 4.470 -0.000 0.000 0.222 197 S C 1.366 175.914 174.600 -0.088 0.000 1.008 197 S CA 0.044 58.212 58.200 -0.054 0.000 0.928 197 S CB -0.406 62.784 63.200 -0.016 0.000 0.781 197 S HN 0.628 nan 8.310 nan 0.000 0.518 198 I N -0.076 120.433 120.570 -0.101 0.000 2.836 198 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 198 I C -0.044 175.970 176.117 -0.171 0.000 1.174 198 I CA -0.762 60.473 61.300 -0.109 0.000 1.405 198 I CB 0.477 38.450 38.000 -0.045 0.000 1.385 198 I HN -0.187 nan 8.210 nan 0.000 0.594 199 K N 4.785 125.041 120.400 -0.239 0.000 2.382 199 K HA 0.256 4.576 4.320 -0.000 0.000 0.275 199 K C -0.722 175.747 176.600 -0.219 0.000 1.009 199 K CA 0.136 56.199 56.287 -0.373 0.000 0.970 199 K CB 0.514 32.479 32.500 -0.892 0.000 0.934 199 K HN 0.623 nan 8.250 nan 0.000 0.479 200 K N 1.618 121.951 120.400 -0.112 0.000 2.578 200 K HA 0.344 4.664 4.320 -0.000 0.000 0.250 200 K C -1.078 175.639 176.600 0.196 0.000 0.955 200 K CA -0.660 55.710 56.287 0.137 0.000 0.825 200 K CB 1.951 34.472 32.500 0.035 0.000 1.151 200 K HN 0.151 nan 8.250 nan 0.000 0.432 201 V N 3.443 123.562 119.914 0.342 0.000 2.448 201 V HA 0.291 4.411 4.120 -0.000 0.000 0.295 201 V C -1.166 175.234 176.094 0.511 0.000 1.025 201 V CA -0.903 61.628 62.300 0.385 0.000 0.859 201 V CB 1.163 33.203 31.823 0.361 0.000 0.988 201 V HN 0.639 nan 8.190 nan 0.000 0.431 202 Y N 5.605 126.102 120.300 0.329 0.000 2.334 202 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 202 Y C -0.231 175.889 175.900 0.366 0.000 0.960 202 Y CA -0.564 57.726 58.100 0.317 0.000 1.164 202 Y CB 1.135 39.673 38.460 0.130 0.000 1.155 202 Y HN 0.530 nan 8.280 nan 0.000 0.478 203 I N 7.381 128.014 120.570 0.106 0.000 2.412 203 I HA 0.353 4.523 4.170 -0.000 0.000 0.296 203 I C -0.958 175.226 176.117 0.113 0.000 0.987 203 I CA -0.604 60.789 61.300 0.156 0.000 1.180 203 I CB 1.030 39.028 38.000 -0.003 0.000 1.340 203 I HN 0.681 nan 8.210 nan 0.000 0.455 204 W N 4.377 125.653 121.300 -0.039 0.000 2.959 204 W HA 0.603 5.263 4.660 -0.000 0.000 0.358 204 W C -1.951 174.580 176.519 0.020 0.000 1.228 204 W CA -1.041 56.288 57.345 -0.026 0.000 1.183 204 W CB 1.119 30.674 29.460 0.159 0.000 1.467 204 W HN 0.459 nan 8.180 nan 0.000 0.578 205 T N 0.618 115.062 114.554 -0.184 0.000 2.912 205 T HA 0.260 4.610 4.350 -0.000 0.000 0.299 205 T C 0.313 174.818 174.700 -0.325 0.000 1.052 205 T CA 0.049 61.899 62.100 -0.416 0.000 0.996 205 T CB 1.251 70.008 68.868 -0.184 0.000 1.070 205 T HN 0.428 nan 8.240 nan 0.000 0.465 206 D N 2.462 122.555 120.400 -0.512 0.000 2.363 206 D HA -0.032 4.607 4.640 -0.000 0.000 0.220 206 D C 1.222 177.545 176.300 0.038 0.000 0.994 206 D CA 0.522 54.450 54.000 -0.120 0.000 0.890 206 D CB 0.163 40.891 40.800 -0.120 0.000 0.906 206 D HN 0.357 nan 8.370 nan 0.000 0.530 207 Q N 0.395 120.191 119.800 -0.007 0.000 2.365 207 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 207 Q C -0.088 175.962 176.000 0.083 0.000 0.929 207 Q CA 0.150 55.976 55.803 0.037 0.000 0.948 207 Q CB -0.246 28.493 28.738 0.002 0.000 1.043 207 Q HN 0.418 nan 8.270 nan 0.000 0.505 208 D N 0.890 121.372 120.400 0.136 0.000 2.383 208 D HA -0.013 4.626 4.640 -0.000 0.000 0.252 208 D C 0.440 176.839 176.300 0.166 0.000 1.166 208 D CA 0.100 54.208 54.000 0.180 0.000 0.879 208 D CB 0.840 41.812 40.800 0.288 0.000 1.164 208 D HN -0.213 nan 8.370 nan 0.000 0.462 209 K N 3.755 124.220 120.400 0.109 0.000 2.387 209 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 209 K C 1.022 177.619 176.600 -0.005 0.000 1.022 209 K CA -0.124 56.223 56.287 0.100 0.000 1.128 209 K CB 0.735 33.299 32.500 0.107 0.000 0.853 209 K HN 0.521 nan 8.250 nan 0.000 0.523 210 I N -1.555 118.919 120.570 -0.161 0.000 4.033 210 I HA 0.161 4.331 4.170 -0.000 0.000 0.296 210 I C -0.594 175.379 176.117 -0.240 0.000 1.210 210 I CA 0.077 61.041 61.300 -0.559 0.000 1.341 210 I CB 0.733 38.355 38.000 -0.630 0.000 1.369 210 I HN -0.237 nan 8.210 nan 0.000 0.453 211 F N 3.895 123.729 119.950 -0.194 0.000 2.384 211 F HA 0.409 4.936 4.527 -0.000 0.000 0.359 211 F C 0.031 175.986 175.800 0.259 0.000 1.143 211 F CA -1.017 57.060 58.000 0.128 0.000 1.216 211 F CB -0.179 38.997 39.000 0.293 0.000 1.512 211 F HN -0.113 nan 8.300 nan 0.000 0.573 212 L N 5.334 126.752 121.223 0.325 0.000 2.467 212 L HA 0.113 4.453 4.340 -0.000 0.000 0.270 212 L C -0.812 176.286 176.870 0.379 0.000 1.205 212 L CA -1.451 53.581 54.840 0.320 0.000 0.828 212 L CB 0.485 42.697 42.059 0.255 0.000 1.101 212 L HN 0.225 nan 8.230 nan 0.000 0.479 213 P HA -0.166 nan 4.420 nan 0.000 0.218 213 P C 0.558 178.007 177.300 0.248 0.000 1.148 213 P CA 1.243 64.623 63.100 0.466 0.000 0.822 213 P CB 0.224 32.215 31.700 0.484 0.000 0.784 214 D N -1.359 119.170 120.400 0.214 0.000 2.277 214 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 214 D C 1.652 178.061 176.300 0.181 0.000 0.962 214 D CA 0.535 54.629 54.000 0.157 0.000 0.865 214 D CB -0.522 40.360 40.800 0.137 0.000 0.939 214 D HN 0.155 nan 8.370 nan 0.000 0.510 215 F N 1.828 121.827 119.950 0.081 0.000 2.234 215 F HA -0.050 4.476 4.527 -0.000 0.000 0.296 215 F C 2.231 178.111 175.800 0.134 0.000 1.089 215 F CA 1.139 59.194 58.000 0.092 0.000 1.343 215 F CB -0.043 38.953 39.000 -0.007 0.000 1.040 215 F HN -0.191 nan 8.300 nan 0.000 0.498 216 Q N 0.260 119.999 119.800 -0.102 0.000 2.079 216 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 216 Q C 2.361 178.014 176.000 -0.578 0.000 0.974 216 Q CA 1.578 57.177 55.803 -0.339 0.000 0.840 216 Q CB -0.267 28.338 28.738 -0.222 0.000 0.898 216 Q HN 0.456 nan 8.270 nan 0.000 0.430 217 R N -0.391 119.846 120.500 -0.438 0.000 2.096 217 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 217 R C 1.931 178.074 176.300 -0.263 0.000 1.127 217 R CA 1.437 57.316 56.100 -0.369 0.000 0.968 217 R CB -0.330 29.879 30.300 -0.152 0.000 0.861 217 R HN 0.367 nan 8.270 nan 0.000 0.440 218 W N 2.096 123.220 121.300 -0.294 0.000 2.358 218 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 218 W C 1.772 178.095 176.519 -0.327 0.000 1.208 218 W CA 1.216 58.416 57.345 -0.241 0.000 1.274 218 W CB -0.067 29.290 29.460 -0.171 0.000 1.138 218 W HN 0.027 nan 8.180 nan 0.000 0.515 219 Q N 0.230 119.660 119.800 -0.616 0.000 2.084 219 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 219 Q C 2.225 177.770 176.000 -0.758 0.000 0.978 219 Q CA 2.201 57.502 55.803 -0.838 0.000 0.844 219 Q CB -0.472 27.889 28.738 -0.628 0.000 0.898 219 Q HN 0.452 nan 8.270 nan 0.000 0.426 220 I N 0.344 120.459 120.570 -0.758 0.000 2.315 220 I HA -0.228 3.941 4.170 -0.000 0.000 0.248 220 I C 2.358 178.197 176.117 -0.463 0.000 1.117 220 I CA 0.865 61.762 61.300 -0.671 0.000 1.404 220 I CB -0.304 37.275 38.000 -0.702 0.000 1.071 220 I HN 0.123 nan 8.210 nan 0.000 0.419 221 A N 0.756 123.314 122.820 -0.438 0.000 1.929 221 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 221 A C 2.045 179.423 177.584 -0.344 0.000 1.176 221 A CA 2.064 53.906 52.037 -0.324 0.000 0.628 221 A CB -0.774 18.071 19.000 -0.259 0.000 0.816 221 A HN 0.470 nan 8.150 nan 0.000 0.444 222 N N -2.288 116.075 118.700 -0.561 0.000 2.270 222 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 222 N C -0.169 175.240 175.510 -0.169 0.000 1.016 222 N CA 1.092 53.850 53.050 -0.486 0.000 0.870 222 N CB -0.064 37.782 38.487 -1.069 0.000 0.979 222 N HN 0.383 nan 8.380 nan 0.000 0.431 223 Y N 0.374 120.448 120.300 -0.378 0.000 2.489 223 Y HA 0.359 4.909 4.550 -0.000 0.000 0.339 223 Y C -1.307 174.423 175.900 -0.282 0.000 1.135 223 Y CA -1.305 56.640 58.100 -0.258 0.000 1.321 223 Y CB -0.214 38.121 38.460 -0.208 0.000 1.098 223 Y HN -0.254 nan 8.280 nan 0.000 0.590 224 K N 5.410 125.621 120.400 -0.315 0.000 2.437 224 K HA 0.130 4.450 4.320 -0.000 0.000 0.277 224 K C -2.323 174.030 176.600 -0.412 0.000 1.073 224 K CA -0.864 55.222 56.287 -0.335 0.000 1.105 224 K CB -0.141 32.219 32.500 -0.233 0.000 0.881 224 K HN 0.372 nan 8.250 nan 0.000 0.475 225 P HA -0.002 nan 4.420 nan 0.000 0.271 225 P C 0.142 177.345 177.300 -0.161 0.000 1.233 225 P CA -0.263 62.688 63.100 -0.249 0.000 0.789 225 P CB 0.635 32.275 31.700 -0.100 0.000 0.951 226 D N 0.190 120.535 120.400 -0.092 0.000 2.144 226 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 226 D C 0.174 176.488 176.300 0.024 0.000 0.978 226 D CA 1.557 55.542 54.000 -0.025 0.000 0.833 226 D CB 0.297 41.112 40.800 0.025 0.000 0.961 226 D HN 0.426 nan 8.370 nan 0.000 0.470 227 K N 0.034 120.478 120.400 0.073 0.000 2.502 227 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 227 K C -1.259 175.403 176.600 0.103 0.000 0.938 227 K CA -0.632 55.678 56.287 0.037 0.000 0.819 227 K CB 3.605 36.147 32.500 0.069 0.000 1.333 227 K HN -0.282 nan 8.250 nan 0.000 0.434 228 V N 2.714 122.640 119.914 0.020 0.000 2.483 228 V HA 0.385 4.504 4.120 -0.000 0.000 0.297 228 V C -1.487 174.668 176.094 0.100 0.000 1.027 228 V CA -0.834 61.583 62.300 0.195 0.000 0.855 228 V CB 0.930 32.842 31.823 0.149 0.000 0.995 228 V HN 0.612 nan 8.190 nan 0.000 0.424 229 Y N 2.884 123.351 120.300 0.279 0.000 2.364 229 Y HA 0.568 5.118 4.550 -0.000 0.000 0.340 229 Y C 0.227 176.240 175.900 0.188 0.000 0.975 229 Y CA -0.361 57.850 58.100 0.185 0.000 1.089 229 Y CB 1.876 40.408 38.460 0.120 0.000 1.192 229 Y HN 0.554 nan 8.280 nan 0.000 0.454 230 Q N 2.765 122.692 119.800 0.212 0.000 2.331 230 Q HA 0.620 4.960 4.340 -0.000 0.000 0.267 230 Q C -1.679 174.267 176.000 -0.090 0.000 1.006 230 Q CA -0.753 54.991 55.803 -0.098 0.000 0.818 230 Q CB 1.634 30.253 28.738 -0.198 0.000 1.276 230 Q HN 0.576 nan 8.270 nan 0.000 0.450 231 V N 3.828 123.644 119.914 -0.163 0.000 2.439 231 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 231 V C -0.296 175.705 176.094 -0.155 0.000 1.039 231 V CA -0.641 61.595 62.300 -0.107 0.000 0.913 231 V CB 1.656 33.421 31.823 -0.096 0.000 0.983 231 V HN 0.799 nan 8.190 nan 0.000 0.460 232 Q N 2.585 122.325 119.800 -0.100 0.000 2.288 232 Q HA 0.583 4.922 4.340 -0.000 0.000 0.254 232 Q C 0.734 176.686 176.000 -0.081 0.000 0.932 232 Q CA 1.468 57.211 55.803 -0.100 0.000 0.902 232 Q CB 1.203 29.904 28.738 -0.061 0.000 1.203 232 Q HN 1.144 nan 8.270 nan 0.000 0.415 233 G N 1.666 110.417 108.800 -0.081 0.000 2.525 233 G HA2 0.087 4.047 3.960 -0.000 0.000 0.248 233 G HA3 0.087 4.047 3.960 -0.000 0.000 0.248 233 G C 0.440 175.311 174.900 -0.049 0.000 1.238 233 G CA -0.438 44.632 45.100 -0.050 0.000 0.926 233 G HN 1.511 nan 8.290 nan 0.000 0.574 234 G N -0.464 108.319 108.800 -0.029 0.000 2.569 234 G HA2 0.379 4.338 3.960 -0.000 0.000 0.259 234 G HA3 0.379 4.338 3.960 -0.000 0.000 0.259 234 G C -0.043 174.851 174.900 -0.011 0.000 1.263 234 G CA 1.413 46.498 45.100 -0.024 0.000 0.928 234 G HN 2.880 nan 8.290 nan 0.000 0.572 235 D N -3.899 116.493 120.400 -0.013 0.000 2.921 235 D HA 0.447 5.087 4.640 -0.000 0.000 0.329 235 D C 0.763 177.073 176.300 0.017 0.000 1.293 235 D CA 0.240 54.252 54.000 0.020 0.000 0.964 235 D CB -0.123 40.696 40.800 0.032 0.000 1.435 235 D HN 0.617 nan 8.370 nan 0.000 0.548 236 H N -0.228 118.800 119.070 -0.070 0.000 2.390 236 H HA -0.004 4.552 4.556 -0.000 0.000 0.298 236 H C 0.060 175.286 175.328 -0.169 0.000 1.106 236 H CA 1.619 57.598 56.048 -0.115 0.000 1.297 236 H CB 0.201 29.886 29.762 -0.130 0.000 1.375 236 H HN -0.008 nan 8.280 nan 0.000 0.509 237 K N 1.446 121.670 120.400 -0.294 0.000 2.535 237 K HA 0.096 4.415 4.320 -0.000 0.000 0.242 237 K C 1.133 177.645 176.600 -0.147 0.000 1.210 237 K CA -0.066 56.008 56.287 -0.355 0.000 1.178 237 K CB -0.335 31.868 32.500 -0.495 0.000 1.778 237 K HN 0.395 nan 8.250 nan 0.000 0.372 238 L N 0.798 121.974 121.223 -0.078 0.000 2.187 238 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 238 L C 2.401 179.308 176.870 0.062 0.000 1.100 238 L CA 1.227 56.038 54.840 -0.047 0.000 0.765 238 L CB -0.232 41.706 42.059 -0.201 0.000 0.904 238 L HN 0.439 nan 8.230 nan 0.000 0.437 239 Q N 0.155 120.029 119.800 0.124 0.000 2.488 239 Q HA -0.103 4.237 4.340 -0.000 0.000 0.211 239 Q C 1.720 177.683 176.000 -0.061 0.000 0.967 239 Q CA 1.306 57.124 55.803 0.025 0.000 0.926 239 Q CB 0.041 28.683 28.738 -0.160 0.000 0.992 239 Q HN 0.561 nan 8.270 nan 0.000 0.506 240 L N 0.612 121.793 121.223 -0.071 0.000 2.433 240 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 240 L C 2.293 179.162 176.870 -0.003 0.000 1.059 240 L CA 1.268 56.088 54.840 -0.034 0.000 0.835 240 L CB -0.159 41.916 42.059 0.026 0.000 1.076 240 L HN 0.219 nan 8.230 nan 0.000 0.481 241 T N -3.534 111.016 114.554 -0.006 0.000 3.067 241 T HA 0.053 4.403 4.350 -0.000 0.000 0.261 241 T C 1.003 175.699 174.700 -0.007 0.000 1.110 241 T CA 0.456 62.558 62.100 0.003 0.000 1.113 241 T CB 0.160 69.028 68.868 0.001 0.000 0.917 241 T HN -0.067 nan 8.240 nan 0.000 0.499 242 K N 1.156 121.548 120.400 -0.013 0.000 3.350 242 K HA 0.297 4.617 4.320 -0.000 0.000 0.181 242 K C 0.652 177.249 176.600 -0.004 0.000 1.064 242 K CA -0.101 56.178 56.287 -0.014 0.000 0.839 242 K CB 0.547 33.028 32.500 -0.031 0.000 0.819 242 K HN 0.188 nan 8.250 nan 0.000 0.523 243 T N 0.281 114.833 114.554 -0.004 0.000 2.720 243 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 243 T C 1.603 176.302 174.700 -0.001 0.000 1.037 243 T CA 1.492 63.591 62.100 -0.001 0.000 1.144 243 T CB 0.180 69.038 68.868 -0.017 0.000 0.864 243 T HN 0.214 nan 8.240 nan 0.000 0.444 244 E N 0.632 120.830 120.200 -0.002 0.000 2.208 244 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 244 E C 2.160 178.774 176.600 0.022 0.000 0.988 244 E CA 0.641 57.044 56.400 0.005 0.000 0.828 244 E CB -0.082 29.616 29.700 -0.004 0.000 0.763 244 E HN 0.440 nan 8.360 nan 0.000 0.478 245 E N -0.731 119.478 120.200 0.014 0.000 2.072 245 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 245 E C 2.118 178.727 176.600 0.016 0.000 0.985 245 E CA 1.419 57.838 56.400 0.031 0.000 0.801 245 E CB -0.236 29.467 29.700 0.005 0.000 0.750 245 E HN 0.312 nan 8.360 nan 0.000 0.452 246 V N -1.388 118.520 119.914 -0.011 0.000 2.548 246 V HA -0.021 4.099 4.120 -0.000 0.000 0.249 246 V C 2.180 178.221 176.094 -0.088 0.000 1.055 246 V CA 1.410 63.685 62.300 -0.043 0.000 1.065 246 V CB -0.911 30.939 31.823 0.045 0.000 0.681 246 V HN 0.207 nan 8.190 nan 0.000 0.462 247 A N 0.374 123.160 122.820 -0.056 0.000 1.933 247 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 247 A C 2.177 179.737 177.584 -0.040 0.000 1.175 247 A CA 2.190 54.177 52.037 -0.083 0.000 0.628 247 A CB -0.998 17.985 19.000 -0.027 0.000 0.814 247 A HN 0.817 nan 8.150 nan 0.000 0.444 248 H N -0.097 118.927 119.070 -0.076 0.000 2.357 248 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 248 H C 1.684 176.950 175.328 -0.103 0.000 1.082 248 H CA 1.831 57.845 56.048 -0.057 0.000 1.342 248 H CB -0.260 29.479 29.762 -0.039 0.000 1.389 248 H HN 0.419 nan 8.280 nan 0.000 0.511 249 I N -0.398 119.947 120.570 -0.375 0.000 2.179 249 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 249 I C 1.871 177.741 176.117 -0.412 0.000 1.088 249 I CA 0.722 61.666 61.300 -0.594 0.000 1.357 249 I CB -0.221 37.389 38.000 -0.648 0.000 1.051 249 I HN 0.244 nan 8.210 nan 0.000 0.409 250 L N 0.446 121.498 121.223 -0.286 0.000 2.191 250 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 250 L C 2.465 179.301 176.870 -0.057 0.000 1.103 250 L CA 1.646 56.358 54.840 -0.212 0.000 0.769 250 L CB -1.019 40.741 42.059 -0.498 0.000 0.908 250 L HN 0.271 nan 8.230 nan 0.000 0.438 251 Q N -0.039 119.724 119.800 -0.062 0.000 2.119 251 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 251 Q C 2.049 178.059 176.000 0.016 0.000 0.972 251 Q CA 1.640 57.494 55.803 0.085 0.000 0.847 251 Q CB -0.079 28.716 28.738 0.095 0.000 0.903 251 Q HN 0.538 nan 8.270 nan 0.000 0.433 252 E N -0.965 119.168 120.200 -0.112 0.000 2.150 252 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 252 E C 1.865 178.455 176.600 -0.018 0.000 0.985 252 E CA 1.231 57.586 56.400 -0.075 0.000 0.814 252 E CB 0.175 29.820 29.700 -0.091 0.000 0.752 252 E HN 0.231 nan 8.360 nan 0.000 0.466 253 V N 1.249 121.179 119.914 0.025 0.000 2.379 253 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 253 V C 2.375 178.530 176.094 0.101 0.000 1.044 253 V CA 1.603 63.983 62.300 0.135 0.000 1.036 253 V CB -0.656 31.296 31.823 0.215 0.000 0.664 253 V HN 0.253 nan 8.190 nan 0.000 0.453 254 A N 0.226 123.102 122.820 0.093 0.000 1.908 254 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 254 A C 1.977 179.566 177.584 0.008 0.000 1.181 254 A CA 2.211 54.259 52.037 0.018 0.000 0.627 254 A CB -0.703 18.334 19.000 0.061 0.000 0.818 254 A HN 0.528 nan 8.150 nan 0.000 0.445 255 D N -0.064 120.340 120.400 0.006 0.000 2.123 255 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 255 D C 2.187 178.420 176.300 -0.112 0.000 0.992 255 D CA 1.697 55.680 54.000 -0.029 0.000 0.833 255 D CB -0.399 40.389 40.800 -0.019 0.000 0.954 255 D HN 0.446 nan 8.370 nan 0.000 0.455 256 A N -0.660 122.019 122.820 -0.235 0.000 1.930 256 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 256 A C 1.140 178.370 177.584 -0.590 0.000 1.176 256 A CA 0.967 52.694 52.037 -0.517 0.000 0.632 256 A CB -0.317 18.132 19.000 -0.919 0.000 0.819 256 A HN 0.269 nan 8.150 nan 0.000 0.445 257 Y N -1.963 118.338 120.300 0.001 0.000 2.527 257 Y HA 0.566 5.116 4.550 -0.000 0.000 0.247 257 Y C 0.994 176.869 175.900 -0.041 0.000 1.138 257 Y CA -0.410 57.680 58.100 -0.016 0.000 1.228 257 Y CB -0.390 38.061 38.460 -0.015 0.000 1.252 257 Y HN 0.531 nan 8.280 nan 0.000 0.531 258 A N 0.000 122.851 122.820 0.051 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 258 A CB 0.000 19.006 19.000 0.009 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486