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 1q51_1_F DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.544 175.510 0.056 0.000 1.280 18 N CA 0.000 53.182 53.050 0.220 0.000 0.885 18 N CB 0.000 38.685 38.487 0.330 0.000 1.341 19 P HA 0.010 nan 4.420 nan 0.000 0.219 19 P C 0.263 177.618 177.300 0.092 0.000 1.146 19 P CA 0.691 63.720 63.100 -0.118 0.000 0.808 19 P CB 0.030 31.566 31.700 -0.273 0.000 0.779 20 F N 1.559 121.526 119.950 0.028 0.000 2.502 20 F HA 0.185 4.712 4.527 0.000 0.000 0.371 20 F C 0.262 176.128 175.800 0.109 0.000 1.083 20 F CA -0.934 57.109 58.000 0.071 0.000 1.174 20 F CB 0.022 39.042 39.000 0.033 0.000 1.096 20 F HN -0.245 nan 8.300 nan 0.000 0.545 21 D N 5.680 125.859 120.400 -0.368 0.000 2.467 21 D HA 0.320 4.960 4.640 0.000 0.000 0.220 21 D C 0.855 176.762 176.300 -0.655 0.000 1.103 21 D CA 0.055 53.834 54.000 -0.370 0.000 0.886 21 D CB 1.303 41.999 40.800 -0.173 0.000 1.025 21 D HN 0.667 nan 8.370 nan 0.000 0.514 22 A N 4.612 127.007 122.820 -0.709 0.000 1.948 22 A HA -0.237 4.083 4.320 0.000 0.000 0.220 22 A C 1.916 179.371 177.584 -0.215 0.000 1.177 22 A CA 1.436 53.191 52.037 -0.470 0.000 0.636 22 A CB -0.309 18.657 19.000 -0.056 0.000 0.815 22 A HN 0.609 nan 8.150 nan 0.000 0.449 23 K N -0.427 119.855 120.400 -0.196 0.000 2.280 23 K HA -0.007 4.313 4.320 0.000 0.000 0.202 23 K C 1.819 178.253 176.600 -0.276 0.000 1.047 23 K CA 0.940 57.124 56.287 -0.172 0.000 0.942 23 K CB -0.229 32.187 32.500 -0.140 0.000 0.739 23 K HN 0.479 nan 8.250 nan 0.000 0.457 24 A N -0.211 122.356 122.820 -0.422 0.000 2.218 24 A HA 0.036 4.357 4.320 0.000 0.000 0.209 24 A C -0.274 176.698 177.584 -1.021 0.000 1.168 24 A CA 0.030 51.602 52.037 -0.775 0.000 0.804 24 A CB -0.041 18.484 19.000 -0.791 0.000 0.834 24 A HN 0.268 nan 8.150 nan 0.000 0.482 25 W N -0.237 120.910 121.300 -0.256 0.000 2.785 25 W HA 0.642 5.302 4.660 0.000 0.000 0.333 25 W C -0.127 176.405 176.519 0.021 0.000 1.062 25 W CA -0.823 56.459 57.345 -0.105 0.000 1.233 25 W CB 1.239 30.614 29.460 -0.141 0.000 1.413 25 W HN -0.137 nan 8.180 nan 0.000 0.489 26 R N 2.423 123.135 120.500 0.354 0.000 2.740 26 R HA 0.550 4.890 4.340 0.000 0.000 0.282 26 R C -0.648 175.820 176.300 0.281 0.000 0.969 26 R CA -1.348 54.913 56.100 0.268 0.000 0.918 26 R CB 1.731 32.097 30.300 0.110 0.000 1.175 26 R HN 0.514 nan 8.270 nan 0.000 0.464 27 L N 1.226 122.543 121.223 0.157 0.000 2.483 27 L HA 0.123 4.463 4.340 0.000 0.000 0.276 27 L C 0.297 177.105 176.870 -0.104 0.000 1.213 27 L CA -0.217 54.570 54.840 -0.089 0.000 0.843 27 L CB 0.352 42.355 42.059 -0.093 0.000 1.107 27 L HN 0.150 nan 8.230 nan 0.000 0.487 28 V N 1.723 121.489 119.914 -0.247 0.000 2.498 28 V HA 0.082 4.202 4.120 0.000 0.000 0.279 28 V C -0.166 175.915 176.094 -0.022 0.000 1.048 28 V CA -0.797 61.355 62.300 -0.247 0.000 0.967 28 V CB 1.172 32.526 31.823 -0.782 0.000 0.988 28 V HN 0.618 nan 8.190 nan 0.000 0.473 29 D N 3.808 124.219 120.400 0.018 0.000 2.424 29 D HA 0.385 5.025 4.640 0.000 0.000 0.244 29 D C 1.124 177.436 176.300 0.021 0.000 1.134 29 D CA 1.266 55.285 54.000 0.031 0.000 0.881 29 D CB 1.208 42.020 40.800 0.021 0.000 1.191 29 D HN 0.966 nan 8.370 nan 0.000 0.445 30 G N 1.216 109.981 108.800 -0.059 0.000 2.163 30 G HA2 -0.255 3.705 3.960 0.000 0.000 0.213 30 G HA3 -0.255 3.705 3.960 0.000 0.000 0.213 30 G C 0.261 174.859 174.900 -0.503 0.000 0.991 30 G CA -0.515 44.422 45.100 -0.272 0.000 0.653 30 G HN 0.407 nan 8.290 nan 0.000 0.518 31 F N 1.142 121.057 119.950 -0.058 0.000 2.835 31 F HA 0.328 4.855 4.527 0.000 0.000 0.342 31 F C 1.221 177.003 175.800 -0.030 0.000 1.202 31 F CA -0.559 57.421 58.000 -0.033 0.000 1.240 31 F CB 0.740 39.740 39.000 0.001 0.000 1.005 31 F HN -0.048 nan 8.300 nan 0.000 0.507 32 D N 0.679 121.118 120.400 0.064 0.000 2.218 32 D HA -0.163 4.477 4.640 0.000 0.000 0.204 32 D C 1.728 178.056 176.300 0.047 0.000 0.976 32 D CA 1.492 55.517 54.000 0.041 0.000 0.853 32 D CB -0.095 40.712 40.800 0.010 0.000 0.939 32 D HN 0.428 nan 8.370 nan 0.000 0.481 33 D N 0.067 120.497 120.400 0.050 0.000 2.349 33 D HA -0.080 4.561 4.640 0.000 0.000 0.224 33 D C 0.715 177.075 176.300 0.101 0.000 1.029 33 D CA -0.122 53.914 54.000 0.060 0.000 0.879 33 D CB -0.555 40.270 40.800 0.042 0.000 0.906 33 D HN 0.172 nan 8.370 nan 0.000 0.528 34 L N 1.328 122.619 121.223 0.113 0.000 2.462 34 L HA 0.110 4.450 4.340 0.000 0.000 0.272 34 L C 1.731 178.652 176.870 0.085 0.000 1.166 34 L CA 0.346 55.248 54.840 0.103 0.000 0.880 34 L CB 0.996 43.105 42.059 0.084 0.000 1.142 34 L HN 0.128 nan 8.230 nan 0.000 0.473 35 T N -3.137 111.491 114.554 0.123 0.000 3.026 35 T HA 0.062 4.412 4.350 0.000 0.000 0.245 35 T C 0.893 175.639 174.700 0.077 0.000 1.004 35 T CA -0.042 62.127 62.100 0.116 0.000 1.069 35 T CB 0.238 69.212 68.868 0.177 0.000 1.005 35 T HN 0.436 nan 8.240 nan 0.000 0.472 36 D N 0.677 121.107 120.400 0.051 0.000 2.369 36 D HA 0.356 4.996 4.640 0.000 0.000 0.211 36 D C -0.086 176.213 176.300 -0.003 0.000 1.077 36 D CA 0.057 54.077 54.000 0.033 0.000 0.842 36 D CB 0.674 41.492 40.800 0.031 0.000 0.947 36 D HN 0.363 nan 8.370 nan 0.000 0.509 37 I N 0.589 121.126 120.570 -0.056 0.000 2.722 37 I HA 0.178 4.348 4.170 0.000 0.000 0.295 37 I C -0.015 176.039 176.117 -0.104 0.000 1.161 37 I CA -0.640 60.585 61.300 -0.125 0.000 1.032 37 I CB 1.970 39.841 38.000 -0.214 0.000 1.244 37 I HN -0.231 nan 8.210 nan 0.000 0.421 38 T N 1.818 116.303 114.554 -0.115 0.000 2.918 38 T HA 0.667 5.017 4.350 0.000 0.000 0.286 38 T C -1.224 173.427 174.700 -0.083 0.000 1.026 38 T CA -0.670 61.374 62.100 -0.093 0.000 1.031 38 T CB 2.477 71.330 68.868 -0.025 0.000 1.046 38 T HN 0.386 nan 8.240 nan 0.000 0.479 39 Y N 1.754 121.836 120.300 -0.364 0.000 2.317 39 Y HA 0.491 5.041 4.550 0.000 0.000 0.325 39 Y C -1.453 174.186 175.900 -0.436 0.000 1.066 39 Y CA -1.590 56.287 58.100 -0.372 0.000 1.203 39 Y CB 0.710 38.868 38.460 -0.504 0.000 1.127 39 Y HN 0.958 nan 8.280 nan 0.000 0.451 40 H N 2.815 121.861 119.070 -0.040 0.000 2.679 40 H HA 0.726 5.282 4.556 0.000 0.000 0.367 40 H C -0.844 174.542 175.328 0.097 0.000 1.162 40 H CA -1.025 55.013 56.048 -0.018 0.000 1.181 40 H CB 1.713 31.509 29.762 0.056 0.000 1.693 40 H HN 0.465 nan 8.280 nan 0.000 0.538 41 R N 0.937 121.621 120.500 0.308 0.000 2.532 41 R HA 0.239 4.579 4.340 0.000 0.000 0.295 41 R C -0.835 175.769 176.300 0.506 0.000 0.968 41 R CA -0.622 55.688 56.100 0.351 0.000 0.916 41 R CB 0.517 30.888 30.300 0.118 0.000 1.124 41 R HN 0.757 nan 8.270 nan 0.000 0.463 42 H N 3.465 122.702 119.070 0.277 0.000 2.690 42 H HA 0.038 4.594 4.556 0.000 0.000 0.365 42 H C 1.000 176.252 175.328 -0.128 0.000 1.142 42 H CA 0.804 56.718 56.048 -0.223 0.000 1.417 42 H CB 1.345 30.830 29.762 -0.462 0.000 1.446 42 H HN 0.540 nan 8.280 nan 0.000 0.599 43 V N 1.263 120.729 119.914 -0.747 0.000 2.490 43 V HA -0.147 3.973 4.120 0.000 0.000 0.250 43 V C 0.968 176.974 176.094 -0.146 0.000 1.061 43 V CA 2.017 64.091 62.300 -0.376 0.000 1.064 43 V CB -0.066 31.511 31.823 -0.410 0.000 0.670 43 V HN 0.696 nan 8.190 nan 0.000 0.461 44 D N -0.932 119.479 120.400 0.018 0.000 2.626 44 D HA 0.129 4.769 4.640 0.000 0.000 0.274 44 D C 0.083 176.467 176.300 0.139 0.000 1.045 44 D CA 0.234 54.299 54.000 0.108 0.000 0.925 44 D CB 0.174 41.027 40.800 0.088 0.000 1.260 44 D HN 0.456 nan 8.370 nan 0.000 0.490 45 D N 0.908 121.445 120.400 0.229 0.000 2.329 45 D HA 0.333 4.973 4.640 0.000 0.000 0.246 45 D C 0.248 176.576 176.300 0.047 0.000 1.111 45 D CA -0.276 53.726 54.000 0.003 0.000 0.941 45 D CB 1.183 41.822 40.800 -0.268 0.000 1.169 45 D HN -0.081 nan 8.370 nan 0.000 0.441 46 A N 1.239 124.075 122.820 0.026 0.000 3.029 46 A HA 0.307 4.627 4.320 0.000 0.000 0.251 46 A C -0.015 177.615 177.584 0.076 0.000 1.749 46 A CA 0.058 52.126 52.037 0.052 0.000 1.386 46 A CB -0.693 18.326 19.000 0.032 0.000 1.043 46 A HN 0.325 nan 8.150 nan 0.000 0.638 47 T N 0.150 114.779 114.554 0.124 0.000 2.921 47 T HA 0.527 4.877 4.350 0.000 0.000 0.297 47 T C -0.249 174.665 174.700 0.357 0.000 1.013 47 T CA -0.346 61.869 62.100 0.191 0.000 0.990 47 T CB 1.644 70.594 68.868 0.136 0.000 1.023 47 T HN 0.698 nan 8.240 nan 0.000 0.447 48 V N 1.102 121.215 119.914 0.333 0.000 2.881 48 V HA 0.788 4.908 4.120 0.000 0.000 0.316 48 V C -0.321 175.912 176.094 0.232 0.000 1.070 48 V CA -1.309 61.216 62.300 0.375 0.000 0.976 48 V CB 1.898 33.942 31.823 0.369 0.000 1.038 48 V HN 0.858 nan 8.190 nan 0.000 0.446 49 R N 1.819 122.316 120.500 -0.006 0.000 2.360 49 R HA 0.755 5.095 4.340 0.000 0.000 0.318 49 R C -1.911 174.331 176.300 -0.097 0.000 0.950 49 R CA -0.427 55.492 56.100 -0.301 0.000 0.837 49 R CB 1.839 31.436 30.300 -1.172 0.000 1.165 49 R HN 0.762 nan 8.270 nan 0.000 0.458 50 V N 3.413 123.260 119.914 -0.113 0.000 2.444 50 V HA 0.734 4.854 4.120 0.000 0.000 0.294 50 V C -0.579 175.391 176.094 -0.207 0.000 1.022 50 V CA -0.701 61.491 62.300 -0.179 0.000 0.850 50 V CB 1.504 33.164 31.823 -0.272 0.000 0.992 50 V HN 0.911 nan 8.190 nan 0.000 0.426 51 A N 4.225 126.906 122.820 -0.232 0.000 2.398 51 A HA 0.836 5.156 4.320 0.000 0.000 0.301 51 A C -0.852 176.592 177.584 -0.233 0.000 1.041 51 A CA -0.557 51.369 52.037 -0.185 0.000 0.711 51 A CB 0.870 19.812 19.000 -0.097 0.000 1.240 51 A HN 0.612 nan 8.150 nan 0.000 0.420 52 F N 1.529 121.443 119.950 -0.060 0.000 2.607 52 F HA 0.089 4.616 4.527 0.000 0.000 0.374 52 F C 1.332 177.089 175.800 -0.071 0.000 1.104 52 F CA 1.007 58.955 58.000 -0.087 0.000 1.296 52 F CB 0.703 39.618 39.000 -0.141 0.000 1.085 52 F HN 0.730 nan 8.300 nan 0.000 0.584 53 N N 2.607 121.376 118.700 0.115 0.000 2.553 53 N HA 0.225 4.965 4.740 0.000 0.000 0.298 53 N C -0.834 174.691 175.510 0.025 0.000 1.596 53 N CA -0.262 52.807 53.050 0.031 0.000 0.910 53 N CB 0.219 38.700 38.487 -0.011 0.000 1.336 53 N HN 0.441 nan 8.380 nan 0.000 0.497 54 R N 0.275 120.794 120.500 0.031 0.000 2.782 54 R HA 0.267 4.607 4.340 0.000 0.000 0.293 54 R C -1.922 174.353 176.300 -0.042 0.000 1.333 54 R CA -1.240 54.855 56.100 -0.007 0.000 1.479 54 R CB 1.005 31.303 30.300 -0.002 0.000 1.306 54 R HN 0.168 nan 8.270 nan 0.000 0.654 55 P HA -0.162 nan 4.420 nan 0.000 0.222 55 P C 0.283 177.524 177.300 -0.099 0.000 1.147 55 P CA 1.226 64.278 63.100 -0.080 0.000 0.790 55 P CB 0.424 32.056 31.700 -0.114 0.000 0.780 56 E N 0.317 120.464 120.200 -0.088 0.000 2.265 56 E HA -0.088 4.262 4.350 0.000 0.000 0.196 56 E C 1.430 177.975 176.600 -0.093 0.000 0.996 56 E CA 0.856 57.203 56.400 -0.088 0.000 0.832 56 E CB -1.325 28.332 29.700 -0.072 0.000 0.756 56 E HN 0.302 nan 8.360 nan 0.000 0.491 57 V N -1.937 117.919 119.914 -0.097 0.000 2.940 57 V HA 0.361 4.481 4.120 0.000 0.000 0.366 57 V C -0.050 175.955 176.094 -0.149 0.000 1.353 57 V CA -0.871 61.358 62.300 -0.118 0.000 1.232 57 V CB -0.592 31.165 31.823 -0.110 0.000 1.278 57 V HN 0.088 nan 8.190 nan 0.000 0.546 58 R N 1.327 121.748 120.500 -0.131 0.000 3.516 58 R HA -0.233 4.107 4.340 0.000 0.000 0.271 58 R C 0.338 176.540 176.300 -0.163 0.000 1.098 58 R CA 0.867 56.894 56.100 -0.121 0.000 0.732 58 R CB -2.475 27.727 30.300 -0.164 0.000 1.152 58 R HN 0.805 nan 8.270 nan 0.000 0.455 59 N N -2.139 116.469 118.700 -0.154 0.000 2.708 59 N HA -0.207 4.533 4.740 0.000 0.000 0.249 59 N C 0.243 175.512 175.510 -0.402 0.000 1.097 59 N CA 1.412 54.335 53.050 -0.211 0.000 0.710 59 N CB -0.823 37.555 38.487 -0.182 0.000 1.032 59 N HN 0.687 nan 8.380 nan 0.000 0.551 60 A N 0.387 123.003 122.820 -0.340 0.000 2.531 60 A HA 0.342 4.662 4.320 0.000 0.000 0.236 60 A C 0.466 177.854 177.584 -0.326 0.000 1.062 60 A CA -0.018 51.753 52.037 -0.444 0.000 0.760 60 A CB -0.136 18.656 19.000 -0.347 0.000 0.995 60 A HN 0.314 nan 8.150 nan 0.000 0.501 61 F N 1.106 120.921 119.950 -0.226 0.000 2.408 61 F HA 0.694 5.221 4.527 0.000 0.000 0.344 61 F C 0.463 176.232 175.800 -0.052 0.000 1.112 61 F CA -1.272 56.667 58.000 -0.101 0.000 1.096 61 F CB 0.800 39.773 39.000 -0.045 0.000 1.129 61 F HN 0.740 nan 8.300 nan 0.000 0.486 62 R N 2.751 123.364 120.500 0.188 0.000 2.691 62 R HA 0.611 4.951 4.340 0.000 0.000 0.259 62 R C -2.453 173.960 176.300 0.189 0.000 1.048 62 R CA -1.816 54.375 56.100 0.151 0.000 1.086 62 R CB 0.066 30.422 30.300 0.094 0.000 1.166 62 R HN 0.268 nan 8.270 nan 0.000 0.526 63 P HA -0.225 nan 4.420 nan 0.000 0.216 63 P C 0.789 178.166 177.300 0.128 0.000 1.150 63 P CA 1.530 64.715 63.100 0.141 0.000 0.843 63 P CB -0.084 31.696 31.700 0.132 0.000 0.787 64 H N -0.752 118.352 119.070 0.055 0.000 2.387 64 H HA -0.079 4.477 4.556 0.000 0.000 0.299 64 H C 1.494 176.839 175.328 0.029 0.000 1.090 64 H CA 2.182 58.253 56.048 0.039 0.000 1.332 64 H CB -0.841 28.943 29.762 0.036 0.000 1.386 64 H HN -0.027 nan 8.280 nan 0.000 0.516 65 T N -0.055 114.456 114.554 -0.071 0.000 2.674 65 T HA -0.151 4.199 4.350 0.000 0.000 0.265 65 T C 2.283 176.904 174.700 -0.131 0.000 1.039 65 T CA 1.650 63.703 62.100 -0.079 0.000 1.150 65 T CB -0.704 68.258 68.868 0.156 0.000 0.864 65 T HN 0.171 nan 8.240 nan 0.000 0.427 66 V N 2.536 122.368 119.914 -0.137 0.000 2.282 66 V HA -0.237 3.883 4.120 0.000 0.000 0.249 66 V C 2.403 178.229 176.094 -0.446 0.000 1.057 66 V CA 1.991 64.090 62.300 -0.334 0.000 1.032 66 V CB -0.817 30.769 31.823 -0.395 0.000 0.645 66 V HN 0.405 nan 8.190 nan 0.000 0.447 67 D N -0.009 120.177 120.400 -0.356 0.000 2.116 67 D HA -0.187 4.453 4.640 0.000 0.000 0.193 67 D C 2.230 178.464 176.300 -0.110 0.000 0.998 67 D CA 1.639 55.529 54.000 -0.183 0.000 0.836 67 D CB -0.289 40.520 40.800 0.015 0.000 0.951 67 D HN 0.588 nan 8.370 nan 0.000 0.449 68 E N -0.211 119.869 120.200 -0.199 0.000 2.072 68 E HA -0.126 4.224 4.350 0.000 0.000 0.191 68 E C 2.099 178.592 176.600 -0.178 0.000 0.985 68 E CA 0.216 56.516 56.400 -0.166 0.000 0.801 68 E CB -0.104 29.442 29.700 -0.258 0.000 0.750 68 E HN 0.094 nan 8.360 nan 0.000 0.452 69 L N 0.405 121.493 121.223 -0.226 0.000 2.046 69 L HA -0.211 4.130 4.340 0.000 0.000 0.208 69 L C 2.183 178.916 176.870 -0.228 0.000 1.077 69 L CA 1.712 56.383 54.840 -0.283 0.000 0.747 69 L CB -0.662 41.218 42.059 -0.298 0.000 0.896 69 L HN 0.130 nan 8.230 nan 0.000 0.432 70 Y N 0.426 120.573 120.300 -0.255 0.000 2.070 70 Y HA -0.319 4.232 4.550 0.000 0.000 0.280 70 Y C 2.719 178.561 175.900 -0.097 0.000 1.148 70 Y CA 2.230 60.234 58.100 -0.160 0.000 1.125 70 Y CB -0.135 38.262 38.460 -0.106 0.000 0.975 70 Y HN 0.152 nan 8.280 nan 0.000 0.492 71 R N -0.811 119.805 120.500 0.194 0.000 2.083 71 R HA -0.181 4.159 4.340 0.000 0.000 0.237 71 R C 2.155 178.476 176.300 0.035 0.000 1.137 71 R CA 1.763 57.986 56.100 0.205 0.000 0.951 71 R CB -0.999 29.451 30.300 0.250 0.000 0.851 71 R HN 0.280 nan 8.270 nan 0.000 0.434 72 V N 1.773 121.550 119.914 -0.230 0.000 2.261 72 V HA -0.225 3.895 4.120 0.000 0.000 0.246 72 V C 2.412 178.137 176.094 -0.615 0.000 1.047 72 V CA 1.706 63.583 62.300 -0.705 0.000 1.015 72 V CB -0.440 30.839 31.823 -0.907 0.000 0.642 72 V HN 0.251 nan 8.190 nan 0.000 0.446 73 L N -0.114 120.838 121.223 -0.451 0.000 2.046 73 L HA -0.216 4.125 4.340 0.000 0.000 0.208 73 L C 2.387 179.102 176.870 -0.259 0.000 1.077 73 L CA 1.942 56.569 54.840 -0.356 0.000 0.747 73 L CB -0.659 41.187 42.059 -0.357 0.000 0.896 73 L HN 0.380 nan 8.230 nan 0.000 0.432 74 D N -0.946 119.292 120.400 -0.269 0.000 2.117 74 D HA -0.252 4.388 4.640 0.000 0.000 0.197 74 D C 2.167 178.473 176.300 0.009 0.000 0.987 74 D CA 1.128 55.035 54.000 -0.155 0.000 0.829 74 D CB -0.038 40.697 40.800 -0.109 0.000 0.961 74 D HN 0.293 nan 8.370 nan 0.000 0.460 75 H N 0.026 119.096 119.070 -0.001 0.000 2.353 75 H HA -0.094 4.462 4.556 0.000 0.000 0.300 75 H C 1.809 177.201 175.328 0.107 0.000 1.090 75 H CA 1.800 57.926 56.048 0.130 0.000 1.327 75 H CB -0.113 29.841 29.762 0.320 0.000 1.383 75 H HN 0.174 nan 8.280 nan 0.000 0.508 76 A N 1.639 124.531 122.820 0.119 0.000 1.908 76 A HA -0.216 4.104 4.320 0.000 0.000 0.218 76 A C 2.617 180.202 177.584 0.003 0.000 1.181 76 A CA 1.736 53.833 52.037 0.099 0.000 0.627 76 A CB -0.791 18.225 19.000 0.027 0.000 0.818 76 A HN 0.519 nan 8.150 nan 0.000 0.445 77 R N -0.754 119.726 120.500 -0.034 0.000 2.103 77 R HA -0.097 4.244 4.340 0.000 0.000 0.242 77 R C 1.696 177.982 176.300 -0.025 0.000 1.142 77 R CA 2.069 58.154 56.100 -0.026 0.000 0.960 77 R CB -0.275 30.005 30.300 -0.034 0.000 0.858 77 R HN 0.539 nan 8.270 nan 0.000 0.439 78 M N 0.258 119.826 119.600 -0.054 0.000 2.495 78 M HA 0.105 4.585 4.480 0.000 0.000 0.237 78 M C -0.075 176.165 176.300 -0.099 0.000 1.131 78 M CA 0.073 55.336 55.300 -0.061 0.000 1.032 78 M CB 0.935 33.505 32.600 -0.050 0.000 1.513 78 M HN -0.075 nan 8.290 nan 0.000 0.488 79 S N 2.077 117.709 115.700 -0.114 0.000 2.411 79 S HA 0.189 4.659 4.470 0.000 0.000 0.304 79 S C -1.677 172.908 174.600 -0.025 0.000 1.098 79 S CA -1.105 57.039 58.200 -0.092 0.000 1.068 79 S CB 0.648 63.810 63.200 -0.062 0.000 1.032 79 S HN 0.093 nan 8.310 nan 0.000 0.511 80 P HA -0.055 nan 4.420 nan 0.000 0.226 80 P C 0.615 177.919 177.300 0.006 0.000 1.153 80 P CA 0.700 63.797 63.100 -0.004 0.000 0.777 80 P CB 0.054 31.752 31.700 -0.004 0.000 0.794 81 D N -1.657 118.753 120.400 0.015 0.000 2.368 81 D HA 0.033 4.673 4.640 0.000 0.000 0.218 81 D C -0.058 176.266 176.300 0.039 0.000 1.112 81 D CA -0.127 53.888 54.000 0.025 0.000 0.834 81 D CB -0.254 40.564 40.800 0.030 0.000 0.953 81 D HN -0.034 nan 8.370 nan 0.000 0.505 82 V N 0.711 120.650 119.914 0.042 0.000 2.384 82 V HA 0.599 4.719 4.120 0.000 0.000 0.287 82 V C 1.267 177.386 176.094 0.042 0.000 1.020 82 V CA -0.371 61.965 62.300 0.061 0.000 0.850 82 V CB 1.620 33.498 31.823 0.091 0.000 0.987 82 V HN 0.229 nan 8.190 nan 0.000 0.436 83 G N 3.664 112.489 108.800 0.041 0.000 2.709 83 G HA2 0.280 4.240 3.960 0.000 0.000 0.208 83 G HA3 0.280 4.240 3.960 0.000 0.000 0.208 83 G C 0.191 175.108 174.900 0.030 0.000 1.129 83 G CA 0.292 45.406 45.100 0.024 0.000 0.793 83 G HN 0.507 nan 8.290 nan 0.000 0.524 84 V N 0.778 120.723 119.914 0.053 0.000 2.760 84 V HA 0.490 4.610 4.120 0.000 0.000 0.309 84 V C -0.831 175.312 176.094 0.082 0.000 1.077 84 V CA -0.815 61.522 62.300 0.060 0.000 0.910 84 V CB 2.296 34.161 31.823 0.070 0.000 1.008 84 V HN -0.073 nan 8.190 nan 0.000 0.424 85 V N 5.264 125.213 119.914 0.058 0.000 2.398 85 V HA 0.470 4.590 4.120 0.000 0.000 0.286 85 V C -0.607 175.514 176.094 0.046 0.000 1.026 85 V CA -0.617 61.714 62.300 0.052 0.000 0.868 85 V CB 1.581 33.405 31.823 0.001 0.000 0.982 85 V HN 0.537 nan 8.190 nan 0.000 0.443 86 L N 5.815 127.073 121.223 0.058 0.000 2.262 86 L HA 0.523 4.863 4.340 0.000 0.000 0.288 86 L C -0.455 176.409 176.870 -0.009 0.000 1.035 86 L CA -0.209 54.653 54.840 0.037 0.000 0.820 86 L CB 1.123 43.235 42.059 0.088 0.000 1.204 86 L HN 0.569 nan 8.230 nan 0.000 0.424 87 L N 4.009 125.228 121.223 -0.008 0.000 2.287 87 L HA 0.778 5.118 4.340 0.000 0.000 0.287 87 L C -0.015 176.925 176.870 0.118 0.000 1.022 87 L CA 0.661 55.514 54.840 0.023 0.000 0.814 87 L CB 1.567 43.652 42.059 0.044 0.000 1.217 87 L HN 0.672 nan 8.230 nan 0.000 0.420 88 T N 2.411 117.091 114.554 0.209 0.000 2.618 88 T HA 0.832 5.182 4.350 0.000 0.000 0.293 88 T C -0.974 174.017 174.700 0.484 0.000 1.093 88 T CA -0.188 62.123 62.100 0.352 0.000 1.061 88 T CB 1.318 70.260 68.868 0.124 0.000 1.498 88 T HN 0.806 nan 8.240 nan 0.000 0.494 89 G N 1.520 110.591 108.800 0.453 0.000 2.617 89 G HA2 0.565 4.525 3.960 0.000 0.000 0.306 89 G HA3 0.565 4.525 3.960 0.000 0.000 0.306 89 G C -1.051 173.987 174.900 0.230 0.000 1.360 89 G CA -0.583 44.725 45.100 0.347 0.000 0.983 89 G HN 0.620 nan 8.290 nan 0.000 0.496 90 N N -0.278 118.498 118.700 0.127 0.000 2.467 90 N HA 0.698 5.439 4.740 0.000 0.000 0.262 90 N C 0.561 176.129 175.510 0.096 0.000 1.234 90 N CA 0.625 53.715 53.050 0.066 0.000 0.952 90 N CB 1.782 40.234 38.487 -0.059 0.000 1.158 90 N HN 0.965 nan 8.380 nan 0.000 0.463 91 G N -0.366 108.464 108.800 0.051 0.000 2.428 91 G HA2 0.358 4.318 3.960 0.000 0.000 0.304 91 G HA3 0.358 4.318 3.960 0.000 0.000 0.304 91 G C -3.089 171.478 174.900 -0.555 0.000 1.303 91 G CA -0.591 44.336 45.100 -0.289 0.000 0.825 91 G HN 0.375 nan 8.290 nan 0.000 0.484 92 P HA 0.400 nan 4.420 nan 0.000 0.293 92 P C 0.105 177.060 177.300 -0.576 0.000 1.304 92 P CA -0.244 62.085 63.100 -1.285 0.000 0.767 92 P CB 1.045 31.854 31.700 -1.485 0.000 1.247 93 S N 0.230 115.657 115.700 -0.455 0.000 2.515 93 S HA 0.100 4.570 4.470 0.000 0.000 0.285 93 S C -1.482 172.987 174.600 -0.218 0.000 1.265 93 S CA -0.925 57.120 58.200 -0.257 0.000 1.079 93 S CB -0.620 62.466 63.200 -0.190 0.000 0.877 93 S HN 0.183 nan 8.310 nan 0.000 0.493 94 P HA -0.045 nan 4.420 nan 0.000 0.220 94 P C 1.084 178.325 177.300 -0.098 0.000 1.148 94 P CA 0.856 63.884 63.100 -0.120 0.000 0.803 94 P CB 0.196 31.841 31.700 -0.091 0.000 0.782 95 K N -0.145 120.197 120.400 -0.097 0.000 2.098 95 K HA -0.086 4.234 4.320 0.000 0.000 0.203 95 K C 0.801 177.356 176.600 -0.074 0.000 1.051 95 K CA 1.655 57.896 56.287 -0.077 0.000 0.957 95 K CB 0.080 32.537 32.500 -0.072 0.000 0.738 95 K HN 0.079 nan 8.250 nan 0.000 0.447 96 D N -2.637 117.709 120.400 -0.090 0.000 2.538 96 D HA 0.128 4.768 4.640 0.000 0.000 0.241 96 D C 0.782 177.027 176.300 -0.090 0.000 1.297 96 D CA 0.478 54.434 54.000 -0.072 0.000 0.804 96 D CB 0.561 41.330 40.800 -0.052 0.000 1.122 96 D HN 0.300 nan 8.370 nan 0.000 0.519 97 G N -0.186 108.520 108.800 -0.156 0.000 2.184 97 G HA2 -0.169 3.791 3.960 0.000 0.000 0.264 97 G HA3 -0.169 3.791 3.960 0.000 0.000 0.264 97 G C 0.725 175.434 174.900 -0.318 0.000 0.975 97 G CA 0.153 45.118 45.100 -0.225 0.000 0.642 97 G HN 0.830 nan 8.290 nan 0.000 0.536 98 G N -0.952 107.722 108.800 -0.210 0.000 2.467 98 G HA2 0.423 4.383 3.960 0.000 0.000 0.257 98 G HA3 0.423 4.383 3.960 0.000 0.000 0.257 98 G C -0.218 174.552 174.900 -0.218 0.000 1.227 98 G CA -0.437 44.601 45.100 -0.102 0.000 0.835 98 G HN 0.329 nan 8.290 nan 0.000 0.556 99 W N 0.295 121.575 121.300 -0.032 0.000 2.520 99 W HA 0.609 5.269 4.660 0.000 0.000 0.323 99 W C 0.151 176.749 176.519 0.131 0.000 1.062 99 W CA -0.340 56.981 57.345 -0.040 0.000 1.215 99 W CB 2.227 31.542 29.460 -0.241 0.000 1.340 99 W HN 0.727 nan 8.180 nan 0.000 0.516 100 A N 3.365 126.415 122.820 0.383 0.000 2.455 100 A HA 0.502 4.822 4.320 0.000 0.000 0.300 100 A C -0.521 177.243 177.584 0.299 0.000 1.040 100 A CA -0.616 51.612 52.037 0.319 0.000 0.697 100 A CB 0.803 19.911 19.000 0.180 0.000 1.265 100 A HN 0.701 nan 8.150 nan 0.000 0.407 101 F N 2.123 122.153 119.950 0.134 0.000 2.094 101 F HA 0.322 4.849 4.527 0.000 0.000 0.291 101 F C 0.677 176.519 175.800 0.070 0.000 1.109 101 F CA 0.641 58.715 58.000 0.123 0.000 1.221 101 F CB -0.002 39.029 39.000 0.052 0.000 1.014 101 F HN 0.902 nan 8.300 nan 0.000 0.473 102 C N 0.923 119.944 119.300 -0.466 0.000 3.218 102 C HA 0.416 4.876 4.460 0.000 0.000 0.420 102 C C 0.405 175.169 174.990 -0.377 0.000 0.987 102 C CA -0.172 58.369 59.018 -0.795 0.000 1.196 102 C CB 0.187 26.973 27.740 -1.589 0.000 1.576 102 C HN 0.575 nan 8.230 nan 0.000 0.594 103 S N 3.555 119.025 115.700 -0.383 0.000 2.572 103 S HA 0.605 5.075 4.470 0.000 0.000 0.228 103 S C 0.955 175.344 174.600 -0.352 0.000 0.963 103 S CA 0.863 58.901 58.200 -0.270 0.000 0.939 103 S CB 0.077 63.118 63.200 -0.265 0.000 0.804 103 S HN 2.670 nan 8.310 nan 0.000 0.480 104 G N 0.698 109.183 108.800 -0.526 0.000 2.545 104 G HA2 0.161 4.121 3.960 0.000 0.000 0.216 104 G HA3 0.161 4.121 3.960 0.000 0.000 0.216 104 G C 0.082 174.127 174.900 -1.424 0.000 1.314 104 G CA -0.620 44.037 45.100 -0.739 0.000 0.906 104 G HN 1.132 nan 8.290 nan 0.000 0.563 105 G N -0.164 107.993 108.800 -1.071 0.000 2.398 105 G HA2 0.431 4.391 3.960 0.000 0.000 0.246 105 G HA3 0.431 4.391 3.960 0.000 0.000 0.246 105 G C 0.091 174.710 174.900 -0.467 0.000 1.289 105 G CA 0.820 45.445 45.100 -0.792 0.000 0.869 105 G HN 0.750 nan 8.290 nan 0.000 0.543 106 D N 1.215 121.413 120.400 -0.337 0.000 2.412 106 D HA 0.078 4.718 4.640 0.000 0.000 0.257 106 D C 0.522 176.745 176.300 -0.128 0.000 1.217 106 D CA 0.628 54.510 54.000 -0.197 0.000 0.897 106 D CB 0.767 41.503 40.800 -0.106 0.000 1.132 106 D HN 0.405 nan 8.370 nan 0.000 0.493 135 H N 0.207 119.267 119.070 -0.016 0.000 2.421 135 H HA -0.030 4.526 4.556 0.000 0.000 0.298 135 H C 1.932 177.232 175.328 -0.046 0.000 1.087 135 H CA 2.259 58.282 56.048 -0.041 0.000 1.330 135 H CB 0.260 29.992 29.762 -0.050 0.000 1.388 135 H HN 0.421 nan 8.280 nan 0.000 0.526 136 I N 0.322 120.917 120.570 0.041 0.000 2.454 136 I HA -0.218 3.952 4.170 0.000 0.000 0.254 136 I C 2.167 178.279 176.117 -0.008 0.000 1.156 136 I CA 0.692 61.932 61.300 -0.100 0.000 1.433 136 I CB -0.213 37.623 38.000 -0.272 0.000 1.082 136 I HN 0.186 nan 8.210 nan 0.000 0.432 137 L N -0.324 120.928 121.223 0.049 0.000 2.083 137 L HA -0.212 4.128 4.340 0.000 0.000 0.209 137 L C 2.350 179.252 176.870 0.053 0.000 1.083 137 L CA 1.428 56.304 54.840 0.060 0.000 0.752 137 L CB -0.880 41.223 42.059 0.074 0.000 0.899 137 L HN 0.284 nan 8.230 nan 0.000 0.433 138 E N -0.183 120.082 120.200 0.109 0.000 2.110 138 E HA -0.186 4.164 4.350 0.000 0.000 0.193 138 E C 2.324 179.029 176.600 0.176 0.000 0.988 138 E CA 1.124 57.632 56.400 0.180 0.000 0.804 138 E CB -0.013 29.845 29.700 0.264 0.000 0.745 138 E HN 0.250 nan 8.360 nan 0.000 0.458 139 V N 1.253 121.240 119.914 0.122 0.000 2.358 139 V HA -0.282 3.839 4.120 0.000 0.000 0.246 139 V C 2.256 178.270 176.094 -0.134 0.000 1.047 139 V CA 1.722 64.008 62.300 -0.022 0.000 1.035 139 V CB -0.413 31.360 31.823 -0.084 0.000 0.658 139 V HN 0.273 nan 8.190 nan 0.000 0.452 140 Q N -0.454 119.273 119.800 -0.121 0.000 2.077 140 Q HA -0.259 4.082 4.340 0.000 0.000 0.206 140 Q C 2.495 178.255 176.000 -0.400 0.000 0.989 140 Q CA 1.929 57.606 55.803 -0.211 0.000 0.853 140 Q CB -0.259 28.406 28.738 -0.123 0.000 0.907 140 Q HN 0.580 nan 8.270 nan 0.000 0.418 141 R N 0.287 120.548 120.500 -0.399 0.000 2.075 141 R HA -0.075 4.265 4.340 0.000 0.000 0.232 141 R C 2.412 178.242 176.300 -0.783 0.000 1.126 141 R CA 0.787 56.415 56.100 -0.787 0.000 0.963 141 R CB -0.440 29.546 30.300 -0.524 0.000 0.858 141 R HN 0.295 nan 8.270 nan 0.000 0.435 142 L N 0.945 121.948 121.223 -0.365 0.000 2.013 142 L HA -0.233 4.107 4.340 0.000 0.000 0.212 142 L C 2.256 178.978 176.870 -0.247 0.000 1.073 142 L CA 1.574 56.251 54.840 -0.272 0.000 0.753 142 L CB -0.178 41.663 42.059 -0.362 0.000 0.890 142 L HN 0.205 nan 8.230 nan 0.000 0.432 143 I N -0.763 119.645 120.570 -0.269 0.000 2.252 143 I HA -0.291 3.879 4.170 0.000 0.000 0.245 143 I C 2.665 178.668 176.117 -0.190 0.000 1.102 143 I CA 0.934 62.115 61.300 -0.199 0.000 1.385 143 I CB -0.210 37.683 38.000 -0.179 0.000 1.064 143 I HN 0.227 nan 8.210 nan 0.000 0.414 144 R N 1.077 121.359 120.500 -0.363 0.000 2.090 144 R HA -0.073 4.267 4.340 0.000 0.000 0.228 144 R C 1.801 178.114 176.300 0.023 0.000 1.110 144 R CA 1.758 57.655 56.100 -0.338 0.000 0.973 144 R CB -0.495 29.367 30.300 -0.731 0.000 0.869 144 R HN 0.337 nan 8.270 nan 0.000 0.440 145 F N 0.338 120.295 119.950 0.011 0.000 2.754 145 F HA 0.191 4.718 4.527 0.000 0.000 0.297 145 F C 0.875 176.810 175.800 0.225 0.000 1.122 145 F CA -0.797 57.261 58.000 0.096 0.000 1.400 145 F CB -0.046 38.953 39.000 -0.001 0.000 1.117 145 F HN 0.000 nan 8.300 nan 0.000 0.587 146 M N 3.395 123.155 119.600 0.268 0.000 2.238 146 M HA 0.202 4.682 4.480 0.000 0.000 0.350 146 M C -2.187 174.222 176.300 0.181 0.000 1.321 146 M CA -1.566 53.847 55.300 0.189 0.000 1.097 146 M CB 0.334 32.961 32.600 0.045 0.000 1.713 146 M HN -0.269 nan 8.290 nan 0.000 0.455 147 P HA 0.133 nan 4.420 nan 0.000 0.269 147 P C -1.166 176.064 177.300 -0.116 0.000 1.601 147 P CA 0.508 63.549 63.100 -0.099 0.000 0.831 147 P CB -0.293 31.407 31.700 0.000 0.000 1.688 148 K N -0.904 119.461 120.400 -0.058 0.000 2.512 148 K HA 0.445 4.765 4.320 0.000 0.000 0.263 148 K C -0.861 175.726 176.600 -0.022 0.000 0.966 148 K CA -1.017 55.247 56.287 -0.038 0.000 0.851 148 K CB 2.504 34.998 32.500 -0.009 0.000 1.395 148 K HN -0.304 nan 8.250 nan 0.000 0.440 149 V N 2.327 122.237 119.914 -0.008 0.000 2.488 149 V HA 0.189 4.309 4.120 0.000 0.000 0.277 149 V C -0.396 175.708 176.094 0.018 0.000 1.046 149 V CA -0.612 61.694 62.300 0.010 0.000 0.986 149 V CB 1.078 32.916 31.823 0.025 0.000 0.989 149 V HN 0.394 nan 8.190 nan 0.000 0.475 150 V N 6.945 126.865 119.914 0.011 0.000 2.347 150 V HA 0.454 4.574 4.120 0.000 0.000 0.280 150 V C -0.046 176.055 176.094 0.012 0.000 1.021 150 V CA -0.338 61.964 62.300 0.004 0.000 0.847 150 V CB 1.424 33.234 31.823 -0.022 0.000 0.990 150 V HN 0.662 nan 8.190 nan 0.000 0.444 151 I N 4.373 124.952 120.570 0.015 0.000 2.330 151 I HA 0.316 4.486 4.170 0.000 0.000 0.289 151 I C 0.207 176.299 176.117 -0.041 0.000 1.001 151 I CA -0.214 61.085 61.300 -0.001 0.000 1.193 151 I CB 1.343 39.354 38.000 0.018 0.000 1.345 151 I HN 0.572 nan 8.210 nan 0.000 0.461 152 C N 8.079 127.337 119.300 -0.069 0.000 2.499 152 C HA 0.415 4.875 4.460 0.000 0.000 0.386 152 C C 0.287 175.150 174.990 -0.213 0.000 1.293 152 C CA -0.441 58.482 59.018 -0.158 0.000 1.884 152 C CB -0.674 26.964 27.740 -0.171 0.000 2.509 152 C HN 0.634 nan 8.230 nan 0.000 0.566 153 L N 7.486 128.566 121.223 -0.238 0.000 2.301 153 L HA 0.358 4.698 4.340 0.000 0.000 0.278 153 L C -0.251 176.458 176.870 -0.268 0.000 1.022 153 L CA -0.445 54.270 54.840 -0.207 0.000 0.854 153 L CB 1.023 43.014 42.059 -0.115 0.000 1.226 153 L HN 0.393 nan 8.230 nan 0.000 0.429 154 V N 3.933 123.661 119.914 -0.310 0.000 2.356 154 V HA 0.054 4.174 4.120 0.000 0.000 0.258 154 V C 1.089 177.104 176.094 -0.133 0.000 1.065 154 V CA -0.367 61.735 62.300 -0.329 0.000 0.935 154 V CB 0.523 32.073 31.823 -0.455 0.000 1.061 154 V HN 0.826 nan 8.190 nan 0.000 0.484 155 N N 3.762 122.469 118.700 0.012 0.000 2.280 155 N HA 0.215 4.955 4.740 0.000 0.000 0.192 155 N C 0.457 176.056 175.510 0.150 0.000 1.109 155 N CA 0.652 53.744 53.050 0.070 0.000 0.855 155 N CB 1.816 40.358 38.487 0.092 0.000 0.974 155 N HN 0.626 nan 8.380 nan 0.000 0.482 156 G N -0.312 108.553 108.800 0.109 0.000 2.510 156 G HA2 0.273 4.233 3.960 0.000 0.000 0.277 156 G HA3 0.273 4.233 3.960 0.000 0.000 0.277 156 G C -1.872 173.005 174.900 -0.038 0.000 1.223 156 G CA -1.084 44.073 45.100 0.095 0.000 0.887 156 G HN 0.133 nan 8.290 nan 0.000 0.485 157 W N 1.064 122.395 121.300 0.052 0.000 2.314 157 W HA 0.426 5.086 4.660 0.000 0.000 0.339 157 W C 0.565 177.076 176.519 -0.014 0.000 1.293 157 W CA 1.154 58.488 57.345 -0.019 0.000 1.288 157 W CB 0.632 30.085 29.460 -0.011 0.000 1.186 157 W HN 0.661 nan 8.180 nan 0.000 0.566 158 A N 3.136 126.068 122.820 0.187 0.000 2.466 158 A HA 0.840 5.160 4.320 0.000 0.000 0.291 158 A C -0.858 176.911 177.584 0.308 0.000 1.234 158 A CA -0.477 51.701 52.037 0.235 0.000 0.752 158 A CB 0.465 19.473 19.000 0.012 0.000 1.153 158 A HN 0.750 nan 8.150 nan 0.000 0.458 159 A N 1.625 124.585 122.820 0.234 0.000 2.454 159 A HA 0.915 5.235 4.320 0.000 0.000 0.302 159 A C 0.931 178.570 177.584 0.093 0.000 1.079 159 A CA 0.216 52.346 52.037 0.156 0.000 0.731 159 A CB 0.742 19.773 19.000 0.052 0.000 1.299 159 A HN 2.663 nan 8.150 nan 0.000 0.413 160 G N 1.128 109.961 108.800 0.054 0.000 2.672 160 G HA2 -0.114 3.846 3.960 0.000 0.000 0.324 160 G HA3 -0.114 3.846 3.960 0.000 0.000 0.324 160 G C 1.450 176.452 174.900 0.170 0.000 1.286 160 G CA 1.355 46.485 45.100 0.050 0.000 1.004 160 G HN 2.180 nan 8.290 nan 0.000 0.548 161 G N 0.303 109.201 108.800 0.163 0.000 2.462 161 G HA2 0.190 4.150 3.960 0.000 0.000 0.220 161 G HA3 0.190 4.150 3.960 0.000 0.000 0.220 161 G C 1.792 176.915 174.900 0.372 0.000 1.121 161 G CA 1.816 47.113 45.100 0.328 0.000 0.758 161 G HN 1.689 nan 8.290 nan 0.000 0.559 162 G N -0.688 108.255 108.800 0.239 0.000 2.422 162 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 162 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 162 G C 1.564 176.744 174.900 0.467 0.000 1.140 162 G CA 1.078 46.308 45.100 0.216 0.000 0.775 162 G HN 0.522 nan 8.290 nan 0.000 0.545 163 H N 0.965 120.234 119.070 0.331 0.000 2.363 163 H HA 0.003 4.559 4.556 0.000 0.000 0.301 163 H C 2.570 178.156 175.328 0.430 0.000 1.074 163 H CA 1.541 57.843 56.048 0.422 0.000 1.354 163 H CB -0.051 29.889 29.762 0.297 0.000 1.397 163 H HN 0.290 nan 8.280 nan 0.000 0.516 164 S N 0.747 116.703 115.700 0.426 0.000 2.399 164 S HA -0.100 4.370 4.470 0.000 0.000 0.231 164 S C 2.481 177.224 174.600 0.239 0.000 1.022 164 S CA 0.837 59.244 58.200 0.345 0.000 0.983 164 S CB -0.201 63.218 63.200 0.366 0.000 0.803 164 S HN 0.317 nan 8.310 nan 0.000 0.480 165 L N 0.729 122.130 121.223 0.298 0.000 2.046 165 L HA -0.176 4.164 4.340 0.000 0.000 0.208 165 L C 2.539 179.553 176.870 0.240 0.000 1.077 165 L CA 1.835 56.846 54.840 0.286 0.000 0.747 165 L CB -0.625 41.696 42.059 0.436 0.000 0.896 165 L HN 0.487 nan 8.230 nan 0.000 0.432 166 H N -0.815 118.378 119.070 0.205 0.000 2.321 166 H HA -0.145 4.411 4.556 0.000 0.000 0.300 166 H C 2.011 177.349 175.328 0.016 0.000 1.087 166 H CA 2.029 58.085 56.048 0.014 0.000 1.319 166 H CB -0.595 29.122 29.762 -0.075 0.000 1.379 166 H HN 0.008 nan 8.280 nan 0.000 0.501 167 V N 0.308 119.835 119.914 -0.644 0.000 2.332 167 V HA -0.234 3.886 4.120 0.000 0.000 0.248 167 V C 2.644 178.729 176.094 -0.016 0.000 1.055 167 V CA 1.667 63.692 62.300 -0.459 0.000 1.038 167 V CB -0.708 31.048 31.823 -0.111 0.000 0.651 167 V HN 0.476 nan 8.190 nan 0.000 0.450 168 V N -0.840 119.106 119.914 0.055 0.000 2.970 168 V HA -0.081 4.039 4.120 0.000 0.000 0.260 168 V C 1.331 177.418 176.094 -0.012 0.000 1.100 168 V CA 0.373 62.692 62.300 0.032 0.000 1.122 168 V CB -0.283 31.442 31.823 -0.163 0.000 0.721 168 V HN 0.640 nan 8.190 nan 0.000 0.483 169 C N 1.222 120.516 119.300 -0.010 0.000 2.689 169 C HA 0.062 4.522 4.460 0.000 0.000 0.409 169 C C 1.953 176.959 174.990 0.027 0.000 1.293 169 C CA -0.373 58.641 59.018 -0.007 0.000 2.136 169 C CB 0.222 27.960 27.740 -0.003 0.000 2.719 169 C HN 0.575 nan 8.230 nan 0.000 0.644 170 D N 0.447 120.861 120.400 0.022 0.000 2.117 170 D HA -0.015 4.625 4.640 0.000 0.000 0.197 170 D C 0.254 176.566 176.300 0.020 0.000 0.987 170 D CA 1.475 55.492 54.000 0.029 0.000 0.829 170 D CB 0.152 40.963 40.800 0.018 0.000 0.961 170 D HN 0.451 nan 8.370 nan 0.000 0.460 171 L N -0.840 120.401 121.223 0.030 0.000 2.393 171 L HA 0.383 4.723 4.340 0.000 0.000 0.260 171 L C -0.560 176.317 176.870 0.013 0.000 1.002 171 L CA -0.530 54.339 54.840 0.048 0.000 0.818 171 L CB 2.763 44.898 42.059 0.127 0.000 1.369 171 L HN -0.359 nan 8.230 nan 0.000 0.412 172 T N 2.480 117.032 114.554 -0.003 0.000 2.879 172 T HA 0.629 4.979 4.350 0.000 0.000 0.290 172 T C -0.691 173.907 174.700 -0.169 0.000 0.993 172 T CA -0.420 61.665 62.100 -0.025 0.000 0.975 172 T CB 1.388 70.361 68.868 0.175 0.000 0.981 172 T HN 0.244 nan 8.240 nan 0.000 0.439 173 L N 2.476 123.545 121.223 -0.257 0.000 2.334 173 L HA 0.892 5.232 4.340 0.000 0.000 0.276 173 L C -0.049 176.690 176.870 -0.219 0.000 1.014 173 L CA -1.021 53.606 54.840 -0.355 0.000 0.815 173 L CB 1.661 43.413 42.059 -0.511 0.000 1.268 173 L HN 0.715 nan 8.230 nan 0.000 0.428 174 A N 1.477 124.192 122.820 -0.175 0.000 2.393 174 A HA 0.570 4.890 4.320 0.000 0.000 0.306 174 A C -0.392 177.141 177.584 -0.086 0.000 1.050 174 A CA -0.512 51.477 52.037 -0.079 0.000 0.724 174 A CB 1.854 20.904 19.000 0.084 0.000 1.248 174 A HN 0.588 nan 8.150 nan 0.000 0.424 175 S N 1.374 117.040 115.700 -0.057 0.000 2.498 175 S HA 0.078 4.548 4.470 0.000 0.000 0.281 175 S C 1.326 175.895 174.600 -0.052 0.000 1.265 175 S CA -0.010 58.184 58.200 -0.010 0.000 1.071 175 S CB 0.186 63.494 63.200 0.181 0.000 0.894 175 S HN 0.789 nan 8.310 nan 0.000 0.491 176 R N 3.388 123.842 120.500 -0.077 0.000 2.080 176 R HA -0.136 4.204 4.340 0.000 0.000 0.236 176 R C 1.707 177.896 176.300 -0.185 0.000 1.137 176 R CA 2.356 58.391 56.100 -0.108 0.000 0.943 176 R CB -0.244 29.996 30.300 -0.101 0.000 0.846 176 R HN 0.788 nan 8.270 nan 0.000 0.431 177 E N -1.436 118.592 120.200 -0.287 0.000 2.107 177 E HA -0.148 4.202 4.350 0.000 0.000 0.191 177 E C 1.082 177.233 176.600 -0.749 0.000 0.982 177 E CA 1.405 57.450 56.400 -0.592 0.000 0.809 177 E CB 0.113 29.292 29.700 -0.869 0.000 0.756 177 E HN 0.514 nan 8.360 nan 0.000 0.459 178 Y N -0.911 119.200 120.300 -0.315 0.000 2.423 178 Y HA 0.439 4.989 4.550 0.000 0.000 0.257 178 Y C 0.519 176.212 175.900 -0.345 0.000 1.087 178 Y CA -0.384 57.487 58.100 -0.381 0.000 1.258 178 Y CB 0.672 38.745 38.460 -0.646 0.000 1.237 178 Y HN -0.111 nan 8.280 nan 0.000 0.517 179 A N 2.282 125.016 122.820 -0.144 0.000 2.520 179 A HA 0.436 4.756 4.320 0.000 0.000 0.245 179 A C 0.054 177.442 177.584 -0.326 0.000 1.072 179 A CA 0.022 51.911 52.037 -0.247 0.000 0.761 179 A CB 0.055 18.971 19.000 -0.139 0.000 1.004 179 A HN 0.267 nan 8.150 nan 0.000 0.499 180 R N 2.078 122.241 120.500 -0.561 0.000 2.514 180 R HA 0.416 4.756 4.340 0.000 0.000 0.296 180 R C -1.998 174.112 176.300 -0.316 0.000 1.012 180 R CA -0.303 55.504 56.100 -0.488 0.000 0.897 180 R CB 1.447 31.054 30.300 -1.155 0.000 1.184 180 R HN 0.577 nan 8.270 nan 0.000 0.440 181 F N 1.990 121.990 119.950 0.083 0.000 2.411 181 F HA 0.461 4.988 4.527 0.000 0.000 0.352 181 F C 0.483 176.450 175.800 0.278 0.000 1.123 181 F CA -0.544 57.611 58.000 0.257 0.000 1.044 181 F CB 1.698 40.853 39.000 0.257 0.000 1.135 181 F HN 0.172 nan 8.300 nan 0.000 0.461 182 K N 2.575 123.184 120.400 0.347 0.000 2.615 182 K HA 0.280 4.600 4.320 0.000 0.000 0.249 182 K C -1.305 175.275 176.600 -0.034 0.000 0.977 182 K CA -0.831 55.577 56.287 0.201 0.000 0.833 182 K CB 1.412 34.092 32.500 0.300 0.000 1.208 182 K HN 0.433 nan 8.250 nan 0.000 0.443 183 Q N 2.704 122.371 119.800 -0.222 0.000 2.503 183 Q HA 0.149 4.489 4.340 0.000 0.000 0.227 183 Q C 0.003 175.854 176.000 -0.247 0.000 1.109 183 Q CA 0.031 55.571 55.803 -0.437 0.000 0.922 183 Q CB 0.740 28.897 28.738 -0.968 0.000 1.249 183 Q HN 0.703 nan 8.270 nan 0.000 0.530 184 T N -0.671 113.805 114.554 -0.129 0.000 3.100 184 T HA 0.021 4.371 4.350 0.000 0.000 0.253 184 T C 0.815 175.504 174.700 -0.018 0.000 1.118 184 T CA 0.165 62.229 62.100 -0.059 0.000 1.058 184 T CB 0.176 69.010 68.868 -0.057 0.000 0.953 184 T HN 0.342 nan 8.240 nan 0.000 0.515 185 D N 2.816 123.210 120.400 -0.010 0.000 2.160 185 D HA -0.177 4.463 4.640 0.000 0.000 0.189 185 D C 2.319 178.702 176.300 0.138 0.000 1.003 185 D CA 1.940 55.993 54.000 0.089 0.000 0.846 185 D CB -0.607 40.314 40.800 0.201 0.000 0.949 185 D HN 0.570 nan 8.370 nan 0.000 0.446 186 A N 0.827 123.747 122.820 0.166 0.000 2.070 186 A HA -0.177 4.144 4.320 0.000 0.000 0.220 186 A C 1.776 179.431 177.584 0.118 0.000 1.159 186 A CA 1.480 53.628 52.037 0.184 0.000 0.656 186 A CB -0.259 18.872 19.000 0.218 0.000 0.800 186 A HN 0.079 nan 8.150 nan 0.000 0.453 187 D N -0.112 120.334 120.400 0.077 0.000 2.104 187 D HA -0.141 4.500 4.640 0.000 0.000 0.194 187 D C 1.876 178.202 176.300 0.042 0.000 0.994 187 D CA 2.177 56.204 54.000 0.046 0.000 0.830 187 D CB -0.248 40.561 40.800 0.014 0.000 0.959 187 D HN 0.509 nan 8.370 nan 0.000 0.452 188 V N -3.533 116.408 119.914 0.044 0.000 3.514 188 V HA 0.528 4.648 4.120 0.000 0.000 0.301 188 V C 1.296 177.429 176.094 0.066 0.000 1.346 188 V CA 0.482 62.804 62.300 0.037 0.000 1.156 188 V CB 0.113 31.941 31.823 0.009 0.000 1.029 188 V HN 0.232 nan 8.190 nan 0.000 0.428 189 G N -0.028 108.836 108.800 0.106 0.000 2.159 189 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 189 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 189 G C 0.275 175.306 174.900 0.218 0.000 0.977 189 G CA 0.518 45.706 45.100 0.146 0.000 0.652 189 G HN 0.954 nan 8.290 nan 0.000 0.531 190 S N -0.603 115.215 115.700 0.197 0.000 2.738 190 S HA 0.967 5.437 4.470 0.000 0.000 0.284 190 S C -0.422 174.412 174.600 0.390 0.000 1.146 190 S CA 0.101 58.404 58.200 0.172 0.000 0.997 190 S CB 0.763 63.989 63.200 0.044 0.000 1.081 190 S HN 1.441 nan 8.310 nan 0.000 0.553 191 F N -0.016 120.022 119.950 0.146 0.000 2.669 191 F HA 0.409 4.936 4.527 0.000 0.000 0.315 191 F C -1.208 174.714 175.800 0.203 0.000 1.109 191 F CA -1.178 56.947 58.000 0.208 0.000 1.028 191 F CB 0.710 39.815 39.000 0.174 0.000 1.287 191 F HN 0.369 nan 8.300 nan 0.000 0.452 192 D N 2.257 122.873 120.400 0.361 0.000 2.365 192 D HA 0.295 4.936 4.640 0.000 0.000 0.237 192 D C 0.748 177.203 176.300 0.259 0.000 1.190 192 D CA 0.154 54.314 54.000 0.267 0.000 0.867 192 D CB 1.704 42.706 40.800 0.337 0.000 1.050 192 D HN 0.918 nan 8.370 nan 0.000 0.491 193 G N 2.428 111.377 108.800 0.249 0.000 3.371 193 G HA2 0.323 4.283 3.960 0.000 0.000 0.248 193 G HA3 0.323 4.283 3.960 0.000 0.000 0.248 193 G C 0.678 175.617 174.900 0.065 0.000 1.161 193 G CA 0.174 45.399 45.100 0.208 0.000 0.796 193 G HN 0.533 nan 8.290 nan 0.000 0.539 194 G N -0.256 108.576 108.800 0.054 0.000 3.306 194 G HA2 0.293 4.253 3.960 0.000 0.000 0.202 194 G HA3 0.293 4.253 3.960 0.000 0.000 0.202 194 G C 0.723 175.601 174.900 -0.037 0.000 1.673 194 G CA -0.274 44.807 45.100 -0.031 0.000 0.776 194 G HN 0.094 nan 8.290 nan 0.000 0.740 195 Y N 1.327 121.677 120.300 0.082 0.000 2.224 195 Y HA -0.033 4.517 4.550 0.000 0.000 0.289 195 Y C 3.021 179.042 175.900 0.202 0.000 1.146 195 Y CA 1.339 59.513 58.100 0.122 0.000 1.182 195 Y CB -0.252 38.229 38.460 0.036 0.000 0.983 195 Y HN 0.374 nan 8.280 nan 0.000 0.524 196 G N -0.936 108.078 108.800 0.356 0.000 2.450 196 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 196 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 196 G C 1.657 176.796 174.900 0.397 0.000 1.130 196 G CA 1.566 46.925 45.100 0.431 0.000 0.760 196 G HN 0.505 nan 8.290 nan 0.000 0.557 197 S N -0.075 115.648 115.700 0.037 0.000 2.877 197 S HA 0.480 4.950 4.470 0.000 0.000 0.230 197 S C 2.545 177.041 174.600 -0.174 0.000 0.999 197 S CA 1.044 58.994 58.200 -0.418 0.000 0.866 197 S CB -0.441 62.242 63.200 -0.862 0.000 0.819 197 S HN 0.479 nan 8.310 nan 0.000 0.607 198 A N 0.673 123.429 122.820 -0.106 0.000 1.933 198 A HA 0.017 4.337 4.320 0.000 0.000 0.218 198 A C 2.047 179.669 177.584 0.063 0.000 1.175 198 A CA 1.538 53.546 52.037 -0.049 0.000 0.628 198 A CB -1.219 17.742 19.000 -0.065 0.000 0.814 198 A HN 0.698 nan 8.150 nan 0.000 0.444 199 Y N -0.715 119.578 120.300 -0.012 0.000 2.286 199 Y HA -0.065 4.486 4.550 0.000 0.000 0.293 199 Y C 2.025 177.965 175.900 0.066 0.000 1.124 199 Y CA 1.052 59.194 58.100 0.069 0.000 1.178 199 Y CB -0.031 38.567 38.460 0.230 0.000 1.010 199 Y HN 0.268 nan 8.280 nan 0.000 0.536 200 L N 1.182 122.432 121.223 0.044 0.000 2.043 200 L HA -0.240 4.100 4.340 0.000 0.000 0.212 200 L C 2.417 179.252 176.870 -0.058 0.000 1.075 200 L CA 2.233 57.063 54.840 -0.017 0.000 0.752 200 L CB -1.267 40.889 42.059 0.161 0.000 0.891 200 L HN 0.270 nan 8.230 nan 0.000 0.432 201 A N -0.748 122.052 122.820 -0.034 0.000 2.076 201 A HA -0.178 4.142 4.320 0.000 0.000 0.220 201 A C 2.126 179.684 177.584 -0.044 0.000 1.160 201 A CA 1.440 53.459 52.037 -0.029 0.000 0.653 201 A CB -0.546 18.433 19.000 -0.035 0.000 0.801 201 A HN 0.555 nan 8.150 nan 0.000 0.455 202 R N -0.767 119.679 120.500 -0.090 0.000 2.310 202 R HA 0.087 4.427 4.340 0.000 0.000 0.202 202 R C 1.186 177.389 176.300 -0.162 0.000 0.933 202 R CA 0.580 56.624 56.100 -0.093 0.000 1.054 202 R CB 0.005 30.286 30.300 -0.033 0.000 0.985 202 R HN 0.723 nan 8.270 nan 0.000 0.489 203 Q N -0.143 119.543 119.800 -0.189 0.000 2.581 203 Q HA 0.025 4.365 4.340 0.000 0.000 0.222 203 Q C 1.847 177.803 176.000 -0.073 0.000 0.904 203 Q CA 0.661 56.363 55.803 -0.168 0.000 0.923 203 Q CB 0.539 29.135 28.738 -0.236 0.000 1.117 203 Q HN 0.202 nan 8.270 nan 0.000 0.618 204 V N -2.759 117.134 119.914 -0.034 0.000 3.660 204 V HA 0.505 4.625 4.120 0.000 0.000 0.276 204 V C 0.666 176.846 176.094 0.144 0.000 1.317 204 V CA 0.388 62.721 62.300 0.054 0.000 1.097 204 V CB -0.205 31.645 31.823 0.044 0.000 0.863 204 V HN 0.366 nan 8.190 nan 0.000 0.438 205 G N 0.291 109.125 108.800 0.056 0.000 2.699 205 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 205 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 205 G C -0.027 174.882 174.900 0.015 0.000 1.301 205 G CA 0.160 45.278 45.100 0.030 0.000 0.816 205 G HN 0.176 nan 8.290 nan 0.000 0.595 206 Q N -0.202 119.587 119.800 -0.018 0.000 2.167 206 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 206 Q C 2.664 178.647 176.000 -0.029 0.000 0.970 206 Q CA 1.648 57.437 55.803 -0.023 0.000 0.855 206 Q CB -0.140 28.585 28.738 -0.021 0.000 0.911 206 Q HN 0.639 nan 8.270 nan 0.000 0.438 207 K N -0.110 120.237 120.400 -0.089 0.000 2.007 207 K HA -0.041 4.279 4.320 0.000 0.000 0.206 207 K C 2.158 178.719 176.600 -0.066 0.000 1.047 207 K CA 0.870 57.080 56.287 -0.127 0.000 0.937 207 K CB -0.439 31.891 32.500 -0.283 0.000 0.718 207 K HN 0.223 nan 8.250 nan 0.000 0.438 208 F N 1.370 121.319 119.950 -0.001 0.000 2.134 208 F HA -0.192 4.335 4.527 0.000 0.000 0.299 208 F C 2.598 178.381 175.800 -0.028 0.000 1.097 208 F CA 0.720 58.708 58.000 -0.020 0.000 1.264 208 F CB -0.302 38.663 39.000 -0.059 0.000 1.001 208 F HN 0.052 nan 8.300 nan 0.000 0.479 209 A N 0.452 123.361 122.820 0.149 0.000 1.902 209 A HA -0.201 4.119 4.320 0.000 0.000 0.217 209 A C 2.139 179.730 177.584 0.011 0.000 1.181 209 A CA 1.576 53.665 52.037 0.087 0.000 0.623 209 A CB -0.703 18.309 19.000 0.021 0.000 0.818 209 A HN 0.280 nan 8.150 nan 0.000 0.443 210 R N -0.542 119.911 120.500 -0.078 0.000 2.083 210 R HA -0.186 4.154 4.340 0.000 0.000 0.237 210 R C 2.381 178.609 176.300 -0.120 0.000 1.137 210 R CA 1.710 57.627 56.100 -0.305 0.000 0.951 210 R CB -0.346 29.962 30.300 0.012 0.000 0.851 210 R HN 0.829 nan 8.270 nan 0.000 0.434 211 E N 0.993 121.278 120.200 0.142 0.000 2.051 211 E HA -0.224 4.126 4.350 0.000 0.000 0.192 211 E C 1.946 178.689 176.600 0.237 0.000 0.991 211 E CA 1.355 57.907 56.400 0.254 0.000 0.799 211 E CB -0.119 29.753 29.700 0.288 0.000 0.748 211 E HN 0.303 nan 8.360 nan 0.000 0.449 212 I N 0.059 120.730 120.570 0.168 0.000 2.194 212 I HA -0.286 3.884 4.170 0.000 0.000 0.246 212 I C 2.087 178.254 176.117 0.084 0.000 1.093 212 I CA 1.366 62.733 61.300 0.112 0.000 1.355 212 I CB -0.227 37.765 38.000 -0.013 0.000 1.046 212 I HN 0.153 nan 8.210 nan 0.000 0.413 213 F N -0.549 119.357 119.950 -0.072 0.000 2.219 213 F HA -0.017 4.510 4.527 0.000 0.000 0.294 213 F C 2.150 177.976 175.800 0.043 0.000 1.086 213 F CA 1.247 59.199 58.000 -0.079 0.000 1.330 213 F CB -0.569 38.296 39.000 -0.224 0.000 1.047 213 F HN -0.103 nan 8.300 nan 0.000 0.495 214 F N -0.404 119.704 119.950 0.264 0.000 2.134 214 F HA -0.231 4.296 4.527 0.000 0.000 0.299 214 F C 2.099 177.973 175.800 0.123 0.000 1.097 214 F CA 0.711 58.809 58.000 0.165 0.000 1.264 214 F CB -0.282 38.795 39.000 0.128 0.000 1.001 214 F HN -0.102 nan 8.300 nan 0.000 0.479 215 L N -1.014 120.399 121.223 0.317 0.000 2.298 215 L HA 0.207 4.547 4.340 0.000 0.000 0.209 215 L C 1.710 178.666 176.870 0.144 0.000 1.084 215 L CA 0.886 55.848 54.840 0.204 0.000 0.816 215 L CB -0.996 41.178 42.059 0.190 0.000 0.967 215 L HN 0.357 nan 8.230 nan 0.000 0.460 216 G N 1.632 110.514 108.800 0.138 0.000 2.221 216 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 216 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 216 G C 0.329 175.274 174.900 0.075 0.000 1.041 216 G CA 0.146 45.289 45.100 0.071 0.000 0.807 216 G HN 0.321 nan 8.290 nan 0.000 0.502 217 R N -0.478 120.078 120.500 0.094 0.000 2.726 217 R HA 0.475 4.815 4.340 0.000 0.000 0.272 217 R C 0.384 176.634 176.300 -0.084 0.000 1.097 217 R CA 0.183 56.245 56.100 -0.064 0.000 1.198 217 R CB 0.357 30.504 30.300 -0.255 0.000 1.114 217 R HN 0.170 nan 8.270 nan 0.000 0.550 218 T N 1.617 116.084 114.554 -0.145 0.000 2.845 218 T HA 0.338 4.688 4.350 0.000 0.000 0.288 218 T C -0.982 173.559 174.700 -0.265 0.000 0.980 218 T CA -0.085 62.007 62.100 -0.013 0.000 1.071 218 T CB 0.298 69.232 68.868 0.110 0.000 0.941 218 T HN 0.255 nan 8.240 nan 0.000 0.487 219 Y N 0.967 121.338 120.300 0.119 0.000 2.499 219 Y HA 0.461 5.011 4.550 0.000 0.000 0.347 219 Y C 1.110 177.083 175.900 0.121 0.000 0.987 219 Y CA -1.104 57.048 58.100 0.086 0.000 1.044 219 Y CB 1.584 40.080 38.460 0.061 0.000 1.245 219 Y HN 0.684 nan 8.280 nan 0.000 0.461 220 T N -1.655 113.006 114.554 0.178 0.000 2.816 220 T HA 0.479 4.830 4.350 0.000 0.000 0.282 220 T C 1.298 176.089 174.700 0.152 0.000 0.993 220 T CA -0.149 62.018 62.100 0.113 0.000 0.994 220 T CB 1.381 70.259 68.868 0.016 0.000 1.025 220 T HN 0.798 nan 8.240 nan 0.000 0.529 221 A N 0.414 123.320 122.820 0.144 0.000 1.917 221 A HA -0.120 4.200 4.320 0.000 0.000 0.219 221 A C 2.270 179.853 177.584 -0.001 0.000 1.182 221 A CA 2.151 54.253 52.037 0.108 0.000 0.633 221 A CB -1.216 17.818 19.000 0.056 0.000 0.819 221 A HN 0.960 nan 8.150 nan 0.000 0.448 222 E N -0.094 120.110 120.200 0.007 0.000 2.107 222 E HA -0.157 4.194 4.350 0.000 0.000 0.191 222 E C 2.142 178.745 176.600 0.004 0.000 0.982 222 E CA 1.608 58.024 56.400 0.027 0.000 0.809 222 E CB -0.378 29.330 29.700 0.014 0.000 0.756 222 E HN 0.709 nan 8.360 nan 0.000 0.459 223 Q N -0.843 118.948 119.800 -0.016 0.000 2.061 223 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 223 Q C 2.040 177.938 176.000 -0.171 0.000 0.984 223 Q CA 1.615 57.389 55.803 -0.049 0.000 0.846 223 Q CB -0.147 28.636 28.738 0.075 0.000 0.902 223 Q HN 0.333 nan 8.270 nan 0.000 0.421 224 M N -0.496 118.966 119.600 -0.230 0.000 2.213 224 M HA -0.155 4.325 4.480 0.000 0.000 0.263 224 M C 1.959 178.104 176.300 -0.258 0.000 1.062 224 M CA 1.527 56.586 55.300 -0.402 0.000 1.105 224 M CB -0.922 31.180 32.600 -0.830 0.000 1.385 224 M HN 0.283 nan 8.290 nan 0.000 0.417 225 H N 0.584 119.507 119.070 -0.245 0.000 2.353 225 H HA -0.102 4.454 4.556 0.000 0.000 0.300 225 H C 1.923 177.166 175.328 -0.142 0.000 1.090 225 H CA 1.762 57.712 56.048 -0.162 0.000 1.327 225 H CB 0.165 29.860 29.762 -0.111 0.000 1.383 225 H HN 0.233 nan 8.280 nan 0.000 0.508 226 Q N -0.145 119.491 119.800 -0.273 0.000 2.084 226 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 226 Q C 2.481 178.297 176.000 -0.306 0.000 0.978 226 Q CA 1.431 57.056 55.803 -0.298 0.000 0.844 226 Q CB -0.245 28.371 28.738 -0.204 0.000 0.898 226 Q HN 0.572 nan 8.270 nan 0.000 0.426 227 M N -1.669 117.699 119.600 -0.385 0.000 2.319 227 M HA -0.026 4.454 4.480 0.000 0.000 0.265 227 M C 0.893 177.052 176.300 -0.235 0.000 1.068 227 M CA 1.323 56.333 55.300 -0.483 0.000 1.118 227 M CB 0.269 32.441 32.600 -0.714 0.000 1.395 227 M HN 0.435 nan 8.290 nan 0.000 0.435 228 G N -1.098 107.579 108.800 -0.205 0.000 2.175 228 G HA2 -0.126 3.834 3.960 0.000 0.000 0.182 228 G HA3 -0.126 3.834 3.960 0.000 0.000 0.182 228 G C 0.610 175.449 174.900 -0.102 0.000 1.003 228 G CA 0.130 45.154 45.100 -0.126 0.000 0.666 228 G HN 0.500 nan 8.290 nan 0.000 0.506 229 A N -0.638 122.106 122.820 -0.128 0.000 2.220 229 A HA 0.709 5.029 4.320 0.000 0.000 0.211 229 A C 0.842 178.420 177.584 -0.011 0.000 1.176 229 A CA 1.107 53.095 52.037 -0.082 0.000 0.834 229 A CB 0.567 19.522 19.000 -0.076 0.000 0.868 229 A HN 0.962 nan 8.150 nan 0.000 0.488 230 V N 1.251 121.132 119.914 -0.056 0.000 2.409 230 V HA 0.138 4.258 4.120 0.000 0.000 0.291 230 V C 0.477 176.634 176.094 0.105 0.000 1.020 230 V CA -0.519 61.767 62.300 -0.023 0.000 0.848 230 V CB 1.138 32.878 31.823 -0.139 0.000 0.990 230 V HN 0.510 nan 8.190 nan 0.000 0.430 231 N N 2.984 121.712 118.700 0.047 0.000 2.084 231 N HA 0.099 4.839 4.740 0.000 0.000 0.190 231 N C 0.411 175.946 175.510 0.042 0.000 1.030 231 N CA 1.520 54.647 53.050 0.128 0.000 0.849 231 N CB 0.052 38.634 38.487 0.159 0.000 1.012 231 N HN 0.839 nan 8.380 nan 0.000 0.423 232 A N -1.003 121.666 122.820 -0.250 0.000 2.608 232 A HA 0.611 4.931 4.320 0.000 0.000 0.292 232 A C -1.575 175.759 177.584 -0.416 0.000 1.066 232 A CA -0.638 51.130 52.037 -0.449 0.000 0.676 232 A CB 1.070 19.939 19.000 -0.218 0.000 1.277 232 A HN -0.132 nan 8.150 nan 0.000 0.413 233 V N 0.414 120.094 119.914 -0.390 0.000 2.513 233 V HA 0.826 4.946 4.120 0.000 0.000 0.299 233 V C 0.400 176.381 176.094 -0.189 0.000 1.035 233 V CA 0.151 62.303 62.300 -0.247 0.000 0.889 233 V CB 1.446 33.143 31.823 -0.210 0.000 0.988 233 V HN 1.676 nan 8.190 nan 0.000 0.440 234 A N 2.838 125.564 122.820 -0.156 0.000 2.454 234 A HA 0.791 5.111 4.320 0.000 0.000 0.302 234 A C -0.512 177.019 177.584 -0.088 0.000 1.079 234 A CA -0.744 51.218 52.037 -0.124 0.000 0.731 234 A CB 1.175 20.083 19.000 -0.153 0.000 1.299 234 A HN 0.682 nan 8.150 nan 0.000 0.413 235 E N 1.438 121.598 120.200 -0.066 0.000 2.558 235 E HA -0.075 4.275 4.350 0.000 0.000 0.255 235 E C 1.034 177.617 176.600 -0.028 0.000 0.968 235 E CA 0.263 56.639 56.400 -0.039 0.000 0.939 235 E CB 0.148 29.831 29.700 -0.029 0.000 0.921 235 E HN 0.829 nan 8.360 nan 0.000 0.477 236 H N 3.250 122.255 119.070 -0.109 0.000 2.292 236 H HA -0.269 4.287 4.556 0.000 0.000 0.292 236 H C 1.490 176.740 175.328 -0.130 0.000 1.100 236 H CA 2.182 58.149 56.048 -0.134 0.000 1.238 236 H CB 0.406 30.113 29.762 -0.092 0.000 1.355 236 H HN 0.559 nan 8.280 nan 0.000 0.484 237 A N 0.530 123.294 122.820 -0.094 0.000 2.066 237 A HA -0.091 4.229 4.320 0.000 0.000 0.218 237 A C 2.016 179.539 177.584 -0.101 0.000 1.157 237 A CA 1.204 53.175 52.037 -0.111 0.000 0.670 237 A CB -0.137 18.860 19.000 -0.005 0.000 0.804 237 A HN 0.595 nan 8.150 nan 0.000 0.453 238 E N -0.814 119.333 120.200 -0.088 0.000 2.479 238 E HA 0.051 4.401 4.350 0.000 0.000 0.193 238 E C 1.492 178.036 176.600 -0.093 0.000 1.049 238 E CA -0.165 56.193 56.400 -0.070 0.000 0.870 238 E CB 0.043 29.715 29.700 -0.047 0.000 0.944 238 E HN 0.507 nan 8.360 nan 0.000 0.492 239 L N 1.673 122.810 121.223 -0.144 0.000 2.042 239 L HA -0.222 4.118 4.340 0.000 0.000 0.210 239 L C 1.814 178.619 176.870 -0.108 0.000 1.076 239 L CA 1.956 56.702 54.840 -0.157 0.000 0.749 239 L CB -0.072 41.862 42.059 -0.208 0.000 0.893 239 L HN 0.036 nan 8.230 nan 0.000 0.432 240 E N -1.545 118.625 120.200 -0.051 0.000 2.158 240 E HA -0.123 4.227 4.350 0.000 0.000 0.191 240 E C 1.945 178.579 176.600 0.056 0.000 0.982 240 E CA 1.264 57.694 56.400 0.049 0.000 0.823 240 E CB -0.166 29.628 29.700 0.156 0.000 0.766 240 E HN 0.528 nan 8.360 nan 0.000 0.468 241 T N 1.263 115.825 114.554 0.013 0.000 2.684 241 T HA -0.136 4.214 4.350 0.000 0.000 0.267 241 T C 2.153 176.855 174.700 0.004 0.000 1.036 241 T CA 1.186 63.288 62.100 0.003 0.000 1.148 241 T CB -0.191 68.669 68.868 -0.013 0.000 0.863 241 T HN -0.017 nan 8.240 nan 0.000 0.436 242 V N 1.332 121.229 119.914 -0.029 0.000 2.358 242 V HA -0.075 4.045 4.120 0.000 0.000 0.246 242 V C 2.877 178.940 176.094 -0.053 0.000 1.047 242 V CA 1.854 64.132 62.300 -0.035 0.000 1.035 242 V CB -1.417 30.329 31.823 -0.129 0.000 0.658 242 V HN 0.593 nan 8.190 nan 0.000 0.452 243 G N 0.039 108.782 108.800 -0.096 0.000 2.440 243 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 243 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 243 G C 1.594 176.542 174.900 0.079 0.000 1.154 243 G CA 1.101 46.173 45.100 -0.047 0.000 0.767 243 G HN 0.479 nan 8.290 nan 0.000 0.552 244 L N -0.246 121.017 121.223 0.065 0.000 2.141 244 L HA -0.050 4.291 4.340 0.000 0.000 0.209 244 L C 2.894 179.774 176.870 0.017 0.000 1.094 244 L CA 1.195 56.039 54.840 0.007 0.000 0.763 244 L CB -0.294 41.704 42.059 -0.102 0.000 0.908 244 L HN 0.226 nan 8.230 nan 0.000 0.437 245 Q N -0.352 119.496 119.800 0.080 0.000 2.046 245 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 245 Q C 1.940 178.050 176.000 0.184 0.000 0.975 245 Q CA 1.971 57.841 55.803 0.113 0.000 0.836 245 Q CB -0.378 28.448 28.738 0.147 0.000 0.896 245 Q HN 0.373 nan 8.270 nan 0.000 0.428 246 W N 0.336 121.612 121.300 -0.040 0.000 2.335 246 W HA -0.030 4.630 4.660 0.000 0.000 0.311 246 W C 2.451 178.950 176.519 -0.032 0.000 1.213 246 W CA 1.604 58.929 57.345 -0.033 0.000 1.274 246 W CB -1.157 28.286 29.460 -0.028 0.000 1.148 246 W HN 0.303 nan 8.180 nan 0.000 0.498 247 A N 0.273 123.214 122.820 0.202 0.000 1.883 247 A HA -0.106 4.214 4.320 0.000 0.000 0.217 247 A C 2.153 179.754 177.584 0.029 0.000 1.186 247 A CA 2.880 54.975 52.037 0.096 0.000 0.624 247 A CB -1.340 17.703 19.000 0.072 0.000 0.822 247 A HN 0.189 nan 8.150 nan 0.000 0.444 248 A N -0.342 122.478 122.820 -0.001 0.000 1.902 248 A HA -0.187 4.133 4.320 0.000 0.000 0.217 248 A C 1.916 179.479 177.584 -0.035 0.000 1.181 248 A CA 1.730 53.745 52.037 -0.036 0.000 0.623 248 A CB -0.551 18.415 19.000 -0.055 0.000 0.818 248 A HN 0.654 nan 8.150 nan 0.000 0.443 249 E N -0.421 119.753 120.200 -0.043 0.000 2.110 249 E HA -0.144 4.206 4.350 0.000 0.000 0.193 249 E C 1.835 178.398 176.600 -0.062 0.000 0.988 249 E CA 1.241 57.594 56.400 -0.078 0.000 0.804 249 E CB -0.284 29.327 29.700 -0.149 0.000 0.745 249 E HN 0.723 nan 8.360 nan 0.000 0.458 250 I N 1.468 122.015 120.570 -0.038 0.000 2.252 250 I HA -0.234 3.936 4.170 0.000 0.000 0.245 250 I C 1.857 177.964 176.117 -0.016 0.000 1.102 250 I CA 0.757 62.044 61.300 -0.021 0.000 1.385 250 I CB -0.192 37.815 38.000 0.012 0.000 1.064 250 I HN 0.040 nan 8.210 nan 0.000 0.414 251 N N 0.937 119.630 118.700 -0.012 0.000 2.512 251 N HA -0.019 4.721 4.740 0.000 0.000 0.183 251 N C 1.537 177.036 175.510 -0.019 0.000 1.073 251 N CA 1.030 54.073 53.050 -0.013 0.000 0.911 251 N CB -0.062 38.419 38.487 -0.011 0.000 0.964 251 N HN 0.322 nan 8.380 nan 0.000 0.447 252 A N 0.130 122.934 122.820 -0.027 0.000 2.238 252 A HA 0.046 4.366 4.320 0.000 0.000 0.208 252 A C 0.832 178.400 177.584 -0.026 0.000 1.177 252 A CA 0.389 52.410 52.037 -0.028 0.000 0.804 252 A CB 0.138 19.118 19.000 -0.034 0.000 0.823 252 A HN 0.041 nan 8.150 nan 0.000 0.482 253 K N -0.186 120.199 120.400 -0.025 0.000 2.211 253 K HA 0.381 4.701 4.320 0.000 0.000 0.237 253 K C -0.054 176.535 176.600 -0.019 0.000 1.002 253 K CA -0.507 55.767 56.287 -0.022 0.000 0.885 253 K CB 1.229 33.715 32.500 -0.023 0.000 1.136 253 K HN 0.105 nan 8.250 nan 0.000 0.448 254 S N 1.691 117.381 115.700 -0.017 0.000 2.555 254 S HA 0.045 4.515 4.470 0.000 0.000 0.293 254 S C -1.764 172.823 174.600 -0.021 0.000 1.248 254 S CA -1.115 57.074 58.200 -0.018 0.000 1.096 254 S CB 0.208 63.398 63.200 -0.017 0.000 0.881 254 S HN 0.253 nan 8.310 nan 0.000 0.498 255 P HA -0.149 nan 4.420 nan 0.000 0.215 255 P C 1.529 178.803 177.300 -0.042 0.000 1.153 255 P CA 0.998 64.081 63.100 -0.030 0.000 0.853 255 P CB 0.065 31.751 31.700 -0.024 0.000 0.788 256 Q N -0.482 119.295 119.800 -0.038 0.000 2.061 256 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 256 Q C 2.096 178.065 176.000 -0.051 0.000 0.984 256 Q CA 2.022 57.797 55.803 -0.047 0.000 0.846 256 Q CB -0.687 28.028 28.738 -0.038 0.000 0.902 256 Q HN 0.105 nan 8.270 nan 0.000 0.421 257 A N 0.464 123.264 122.820 -0.034 0.000 1.908 257 A HA -0.237 4.083 4.320 0.000 0.000 0.218 257 A C 2.006 179.580 177.584 -0.017 0.000 1.181 257 A CA 1.557 53.582 52.037 -0.020 0.000 0.627 257 A CB -0.517 18.477 19.000 -0.011 0.000 0.818 257 A HN 0.424 nan 8.150 nan 0.000 0.445 258 Q N -0.634 119.149 119.800 -0.029 0.000 2.083 258 Q HA -0.174 4.166 4.340 0.000 0.000 0.198 258 Q C 2.333 178.285 176.000 -0.080 0.000 0.969 258 Q CA 1.638 57.426 55.803 -0.025 0.000 0.838 258 Q CB -0.432 28.289 28.738 -0.027 0.000 0.900 258 Q HN 0.879 nan 8.270 nan 0.000 0.436 259 R N 0.111 120.524 120.500 -0.145 0.000 2.073 259 R HA -0.120 4.220 4.340 0.000 0.000 0.234 259 R C 2.052 178.151 176.300 -0.335 0.000 1.134 259 R CA 1.479 57.388 56.100 -0.319 0.000 0.952 259 R CB -0.169 29.960 30.300 -0.285 0.000 0.850 259 R HN 0.075 nan 8.270 nan 0.000 0.433 260 M N 1.030 120.556 119.600 -0.123 0.000 2.108 260 M HA -0.137 4.343 4.480 0.000 0.000 0.261 260 M C 2.380 178.783 176.300 0.173 0.000 1.066 260 M CA 1.463 56.777 55.300 0.022 0.000 1.107 260 M CB -0.964 31.645 32.600 0.015 0.000 1.356 260 M HN 0.263 nan 8.290 nan 0.000 0.406 261 L N -0.393 120.880 121.223 0.083 0.000 2.056 261 L HA -0.227 4.113 4.340 0.000 0.000 0.207 261 L C 2.591 179.610 176.870 0.249 0.000 1.078 261 L CA 1.294 56.202 54.840 0.113 0.000 0.749 261 L CB -0.608 41.543 42.059 0.153 0.000 0.901 261 L HN 0.298 nan 8.230 nan 0.000 0.433 262 K N 0.480 120.983 120.400 0.172 0.000 2.009 262 K HA -0.212 4.108 4.320 0.000 0.000 0.210 262 K C 2.070 178.887 176.600 0.362 0.000 1.049 262 K CA 1.838 58.254 56.287 0.215 0.000 0.929 262 K CB -0.346 32.114 32.500 -0.067 0.000 0.714 262 K HN 0.161 nan 8.250 nan 0.000 0.440 263 F N 0.400 120.502 119.950 0.254 0.000 2.234 263 F HA -0.123 4.404 4.527 0.000 0.000 0.299 263 F C 2.454 178.397 175.800 0.238 0.000 1.087 263 F CA 0.063 58.228 58.000 0.275 0.000 1.340 263 F CB -0.136 39.044 39.000 0.300 0.000 1.031 263 F HN 0.229 nan 8.300 nan 0.000 0.500 264 A N 0.279 123.301 122.820 0.337 0.000 1.930 264 A HA -0.161 4.159 4.320 0.000 0.000 0.217 264 A C 1.858 179.371 177.584 -0.117 0.000 1.175 264 A CA 1.225 53.195 52.037 -0.111 0.000 0.627 264 A CB -1.176 17.687 19.000 -0.228 0.000 0.815 264 A HN 0.357 nan 8.150 nan 0.000 0.443 265 F N 0.351 120.368 119.950 0.112 0.000 2.234 265 F HA -0.117 4.410 4.527 0.000 0.000 0.299 265 F C 2.159 178.044 175.800 0.140 0.000 1.087 265 F CA 1.137 59.203 58.000 0.111 0.000 1.340 265 F CB -0.164 38.911 39.000 0.124 0.000 1.031 265 F HN 0.189 nan 8.300 nan 0.000 0.500 266 N N 0.339 119.253 118.700 0.356 0.000 2.331 266 N HA -0.089 4.651 4.740 0.000 0.000 0.180 266 N C 1.955 177.571 175.510 0.176 0.000 1.019 266 N CA 0.431 53.646 53.050 0.275 0.000 0.881 266 N CB -0.425 38.247 38.487 0.309 0.000 0.972 266 N HN 0.288 nan 8.380 nan 0.000 0.435 267 L N 0.611 121.901 121.223 0.111 0.000 1.944 267 L HA -0.186 4.154 4.340 0.000 0.000 0.218 267 L C 1.893 178.773 176.870 0.017 0.000 1.075 267 L CA 1.411 56.266 54.840 0.024 0.000 0.767 267 L CB -0.369 41.625 42.059 -0.108 0.000 0.890 267 L HN 0.115 nan 8.230 nan 0.000 0.434 268 L N -0.462 120.764 121.223 0.005 0.000 2.046 268 L HA -0.260 4.080 4.340 0.000 0.000 0.208 268 L C 2.292 179.186 176.870 0.040 0.000 1.077 268 L CA 1.288 56.133 54.840 0.009 0.000 0.747 268 L CB -0.814 41.245 42.059 0.001 0.000 0.896 268 L HN 0.355 nan 8.230 nan 0.000 0.432 269 D N 0.029 120.477 120.400 0.080 0.000 2.149 269 D HA -0.182 4.458 4.640 0.000 0.000 0.198 269 D C 1.327 177.673 176.300 0.076 0.000 0.990 269 D CA 1.288 55.347 54.000 0.099 0.000 0.839 269 D CB -0.186 40.720 40.800 0.175 0.000 0.948 269 D HN 0.294 nan 8.370 nan 0.000 0.460 270 D N -0.621 119.832 120.400 0.089 0.000 2.340 270 D HA 0.226 4.866 4.640 0.000 0.000 0.217 270 D C 1.437 177.762 176.300 0.042 0.000 1.081 270 D CA 0.499 54.556 54.000 0.096 0.000 0.842 270 D CB 0.386 41.277 40.800 0.150 0.000 0.934 270 D HN 0.165 nan 8.370 nan 0.000 0.511 271 G N 1.294 110.107 108.800 0.022 0.000 2.614 271 G HA2 -0.385 3.575 3.960 0.000 0.000 0.303 271 G HA3 -0.385 3.575 3.960 0.000 0.000 0.303 271 G C 1.169 176.061 174.900 -0.014 0.000 1.270 271 G CA 0.336 45.437 45.100 0.002 0.000 0.988 271 G HN 0.344 nan 8.290 nan 0.000 0.551 272 L N 0.482 121.693 121.223 -0.021 0.000 2.127 272 L HA -0.120 4.220 4.340 0.000 0.000 0.211 272 L C 3.150 179.978 176.870 -0.070 0.000 1.089 272 L CA 1.524 56.342 54.840 -0.037 0.000 0.757 272 L CB -0.672 41.368 42.059 -0.032 0.000 0.899 272 L HN 0.434 nan 8.230 nan 0.000 0.434 273 V N -0.268 119.598 119.914 -0.079 0.000 2.307 273 V HA -0.165 3.955 4.120 0.000 0.000 0.245 273 V C 2.645 178.613 176.094 -0.209 0.000 1.045 273 V CA 1.863 64.059 62.300 -0.173 0.000 1.024 273 V CB -1.429 30.300 31.823 -0.156 0.000 0.651 273 V HN 0.536 nan 8.190 nan 0.000 0.449 274 G N -0.818 107.925 108.800 -0.095 0.000 2.446 274 G HA2 -0.360 3.600 3.960 0.000 0.000 0.217 274 G HA3 -0.360 3.600 3.960 0.000 0.000 0.217 274 G C 1.563 176.431 174.900 -0.054 0.000 1.168 274 G CA 1.129 46.194 45.100 -0.058 0.000 0.771 274 G HN 0.537 nan 8.290 nan 0.000 0.551 275 Q N -0.411 119.365 119.800 -0.040 0.000 2.096 275 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 275 Q C 2.561 178.545 176.000 -0.025 0.000 0.982 275 Q CA 1.771 57.570 55.803 -0.007 0.000 0.850 275 Q CB -0.271 28.458 28.738 -0.014 0.000 0.901 275 Q HN 0.648 nan 8.270 nan 0.000 0.422 276 Q N 0.048 119.789 119.800 -0.099 0.000 2.061 276 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 276 Q C 2.108 177.994 176.000 -0.189 0.000 0.984 276 Q CA 1.605 57.327 55.803 -0.135 0.000 0.846 276 Q CB -0.123 28.512 28.738 -0.171 0.000 0.902 276 Q HN 0.509 nan 8.270 nan 0.000 0.421 277 L N -0.481 120.554 121.223 -0.313 0.000 2.072 277 L HA -0.142 4.198 4.340 0.000 0.000 0.205 277 L C 2.407 179.070 176.870 -0.345 0.000 1.079 277 L CA 0.994 55.505 54.840 -0.548 0.000 0.752 277 L CB -0.428 41.007 42.059 -1.040 0.000 0.906 277 L HN 0.245 nan 8.230 nan 0.000 0.436 278 F N 0.577 120.387 119.950 -0.234 0.000 2.113 278 F HA -0.175 4.352 4.527 0.000 0.000 0.297 278 F C 2.438 178.235 175.800 -0.004 0.000 1.103 278 F CA 1.267 59.270 58.000 0.004 0.000 1.248 278 F CB -0.184 38.839 39.000 0.037 0.000 0.999 278 F HN -0.014 nan 8.300 nan 0.000 0.475 279 A N 0.306 123.187 122.820 0.102 0.000 1.933 279 A HA -0.055 4.265 4.320 0.000 0.000 0.218 279 A C 2.475 180.010 177.584 -0.083 0.000 1.175 279 A CA 1.584 53.629 52.037 0.014 0.000 0.628 279 A CB -1.837 17.184 19.000 0.035 0.000 0.814 279 A HN 0.509 nan 8.150 nan 0.000 0.444 280 G N -0.387 108.355 108.800 -0.097 0.000 2.469 280 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 280 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 280 G C 1.396 176.239 174.900 -0.094 0.000 1.150 280 G CA 1.158 46.200 45.100 -0.098 0.000 0.763 280 G HN 0.467 nan 8.290 nan 0.000 0.561 281 E N 0.765 120.896 120.200 -0.115 0.000 2.106 281 E HA 0.011 4.361 4.350 0.000 0.000 0.192 281 E C 2.908 179.390 176.600 -0.196 0.000 0.984 281 E CA 0.938 57.261 56.400 -0.129 0.000 0.806 281 E CB -0.615 29.012 29.700 -0.121 0.000 0.750 281 E HN 0.363 nan 8.360 nan 0.000 0.458 282 A N 0.670 123.325 122.820 -0.274 0.000 1.902 282 A HA -0.162 4.158 4.320 0.000 0.000 0.217 282 A C 2.446 179.971 177.584 -0.099 0.000 1.181 282 A CA 2.065 53.982 52.037 -0.200 0.000 0.623 282 A CB -0.919 17.980 19.000 -0.169 0.000 0.818 282 A HN 0.246 nan 8.150 nan 0.000 0.443 283 T N -0.700 113.808 114.554 -0.076 0.000 2.684 283 T HA -0.180 4.170 4.350 0.000 0.000 0.267 283 T C 2.081 176.779 174.700 -0.003 0.000 1.036 283 T CA 1.507 63.587 62.100 -0.033 0.000 1.148 283 T CB -0.274 68.571 68.868 -0.037 0.000 0.863 283 T HN 0.531 nan 8.240 nan 0.000 0.436 284 R N 0.599 121.079 120.500 -0.034 0.000 2.083 284 R HA -0.071 4.269 4.340 0.000 0.000 0.237 284 R C 2.405 178.717 176.300 0.020 0.000 1.137 284 R CA 1.316 57.404 56.100 -0.020 0.000 0.951 284 R CB -0.490 29.780 30.300 -0.049 0.000 0.851 284 R HN 0.397 nan 8.270 nan 0.000 0.434 285 L N -0.025 121.185 121.223 -0.023 0.000 2.046 285 L HA -0.124 4.216 4.340 0.000 0.000 0.208 285 L C 2.742 179.609 176.870 -0.005 0.000 1.077 285 L CA 1.265 56.091 54.840 -0.024 0.000 0.747 285 L CB -0.625 41.395 42.059 -0.064 0.000 0.896 285 L HN 0.298 nan 8.230 nan 0.000 0.432 286 A N -0.691 122.123 122.820 -0.009 0.000 1.933 286 A HA -0.284 4.036 4.320 0.000 0.000 0.218 286 A C 2.180 179.770 177.584 0.010 0.000 1.175 286 A CA 1.364 53.389 52.037 -0.020 0.000 0.628 286 A CB -0.906 18.074 19.000 -0.033 0.000 0.814 286 A HN 0.449 nan 8.150 nan 0.000 0.444 287 Y N 0.026 120.293 120.300 -0.056 0.000 2.256 287 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 287 Y C 2.262 178.144 175.900 -0.030 0.000 1.155 287 Y CA 2.062 60.139 58.100 -0.039 0.000 1.203 287 Y CB -0.225 38.216 38.460 -0.033 0.000 0.980 287 Y HN 0.294 nan 8.280 nan 0.000 0.530 288 M N -0.181 119.481 119.600 0.105 0.000 2.492 288 M HA -0.033 4.447 4.480 0.000 0.000 0.262 288 M C 0.834 177.123 176.300 -0.019 0.000 1.090 288 M CA 0.814 56.146 55.300 0.052 0.000 1.110 288 M CB -0.431 32.203 32.600 0.058 0.000 1.407 288 M HN 0.181 nan 8.290 nan 0.000 0.470 289 T N -2.317 112.203 114.554 -0.057 0.000 2.828 289 T HA 0.083 4.433 4.350 0.000 0.000 0.290 289 T C 0.674 175.312 174.700 -0.102 0.000 1.019 289 T CA -0.731 61.324 62.100 -0.074 0.000 1.031 289 T CB 1.077 69.881 68.868 -0.107 0.000 1.001 289 T HN 0.053 nan 8.240 nan 0.000 0.531 290 D N 0.035 120.394 120.400 -0.069 0.000 2.144 290 D HA -0.094 4.546 4.640 0.000 0.000 0.200 290 D C 1.852 178.013 176.300 -0.231 0.000 0.978 290 D CA 1.184 55.179 54.000 -0.009 0.000 0.833 290 D CB -0.215 40.739 40.800 0.257 0.000 0.961 290 D HN 0.859 nan 8.370 nan 0.000 0.470 291 E N 0.586 120.326 120.200 -0.768 0.000 2.070 291 E HA -0.200 4.150 4.350 0.000 0.000 0.197 291 E C 1.922 178.401 176.600 -0.201 0.000 1.004 291 E CA 1.273 57.085 56.400 -0.981 0.000 0.805 291 E CB 0.016 29.131 29.700 -0.974 0.000 0.744 291 E HN 0.178 nan 8.360 nan 0.000 0.451 292 A N 0.118 122.821 122.820 -0.194 0.000 2.066 292 A HA -0.062 4.259 4.320 0.000 0.000 0.218 292 A C 2.284 179.780 177.584 -0.146 0.000 1.157 292 A CA 0.901 52.857 52.037 -0.136 0.000 0.670 292 A CB -0.204 18.672 19.000 -0.206 0.000 0.804 292 A HN 0.206 nan 8.150 nan 0.000 0.453 293 V N -0.084 119.748 119.914 -0.136 0.000 2.307 293 V HA -0.197 3.923 4.120 0.000 0.000 0.245 293 V C 2.621 178.706 176.094 -0.015 0.000 1.045 293 V CA 2.034 64.278 62.300 -0.095 0.000 1.024 293 V CB -0.645 31.147 31.823 -0.052 0.000 0.651 293 V HN 0.504 nan 8.190 nan 0.000 0.449 294 E N 0.847 121.070 120.200 0.039 0.000 2.070 294 E HA -0.220 4.130 4.350 0.000 0.000 0.197 294 E C 2.315 178.903 176.600 -0.020 0.000 1.004 294 E CA 1.809 58.227 56.400 0.031 0.000 0.805 294 E CB -0.786 28.982 29.700 0.113 0.000 0.744 294 E HN 0.578 nan 8.360 nan 0.000 0.451 295 G N 0.265 109.146 108.800 0.135 0.000 2.422 295 G HA2 -0.265 3.696 3.960 0.000 0.000 0.218 295 G HA3 -0.265 3.696 3.960 0.000 0.000 0.218 295 G C 1.838 176.821 174.900 0.139 0.000 1.140 295 G CA 0.706 45.955 45.100 0.248 0.000 0.775 295 G HN 0.207 nan 8.290 nan 0.000 0.545 296 R N -0.037 120.504 120.500 0.067 0.000 2.090 296 R HA -0.026 4.314 4.340 0.000 0.000 0.228 296 R C 2.085 178.447 176.300 0.103 0.000 1.110 296 R CA 1.265 57.403 56.100 0.063 0.000 0.973 296 R CB -0.091 30.186 30.300 -0.037 0.000 0.869 296 R HN 0.194 nan 8.270 nan 0.000 0.440 297 D N 0.364 120.794 120.400 0.050 0.000 2.087 297 D HA -0.159 4.481 4.640 0.000 0.000 0.192 297 D C 1.702 178.026 176.300 0.040 0.000 0.993 297 D CA 1.783 55.804 54.000 0.035 0.000 0.828 297 D CB -0.430 40.373 40.800 0.004 0.000 0.968 297 D HN 0.290 nan 8.370 nan 0.000 0.448 298 A N -0.045 122.788 122.820 0.021 0.000 2.024 298 A HA -0.181 4.139 4.320 0.000 0.000 0.220 298 A C 2.078 179.701 177.584 0.066 0.000 1.164 298 A CA 1.020 53.058 52.037 0.003 0.000 0.643 298 A CB -0.879 18.083 19.000 -0.064 0.000 0.806 298 A HN 0.255 nan 8.150 nan 0.000 0.451 299 F N 0.134 120.080 119.950 -0.006 0.000 2.098 299 F HA -0.046 4.482 4.527 0.000 0.000 0.294 299 F C 1.894 177.698 175.800 0.007 0.000 1.107 299 F CA 1.592 59.598 58.000 0.011 0.000 1.234 299 F CB -0.299 38.719 39.000 0.029 0.000 1.002 299 F HN 0.135 nan 8.300 nan 0.000 0.472 300 L N -0.127 121.116 121.223 0.032 0.000 2.046 300 L HA -0.223 4.118 4.340 0.000 0.000 0.208 300 L C 2.229 179.036 176.870 -0.105 0.000 1.077 300 L CA 1.442 56.249 54.840 -0.056 0.000 0.747 300 L CB -0.636 41.452 42.059 0.048 0.000 0.896 300 L HN 0.186 nan 8.230 nan 0.000 0.432 301 Q N -0.240 119.520 119.800 -0.067 0.000 2.482 301 Q HA -0.101 4.239 4.340 0.000 0.000 0.209 301 Q C 0.467 176.412 176.000 -0.091 0.000 0.961 301 Q CA 0.090 55.853 55.803 -0.066 0.000 0.945 301 Q CB 0.239 28.952 28.738 -0.041 0.000 1.012 301 Q HN 0.227 nan 8.270 nan 0.000 0.515 302 K N 0.197 120.510 120.400 -0.144 0.000 3.274 302 K HA -0.258 4.062 4.320 0.000 0.000 0.305 302 K C -0.037 176.512 176.600 -0.085 0.000 1.225 302 K CA 1.105 57.303 56.287 -0.149 0.000 0.904 302 K CB -0.903 31.512 32.500 -0.141 0.000 1.227 302 K HN 0.369 nan 8.250 nan 0.000 0.453 303 R N 0.307 120.767 120.500 -0.066 0.000 2.608 303 R HA 0.500 4.840 4.340 0.000 0.000 0.255 303 R C -2.563 173.709 176.300 -0.046 0.000 1.086 303 R CA -1.598 54.471 56.100 -0.053 0.000 1.125 303 R CB 0.352 30.618 30.300 -0.056 0.000 1.193 303 R HN -0.205 nan 8.270 nan 0.000 0.553 304 P HA 0.255 nan 4.420 nan 0.000 0.279 304 P C -2.585 174.624 177.300 -0.151 0.000 1.239 304 P CA -1.542 61.519 63.100 -0.064 0.000 0.789 304 P CB 0.580 32.250 31.700 -0.049 0.000 0.933 305 P HA 0.227 nan 4.420 nan 0.000 0.278 305 P C -0.785 176.095 177.300 -0.699 0.000 1.238 305 P CA 0.104 62.867 63.100 -0.563 0.000 0.794 305 P CB 0.329 31.505 31.700 -0.874 0.000 0.955 306 D N 1.248 121.262 120.400 -0.643 0.000 2.414 306 D HA 0.238 4.878 4.640 0.000 0.000 0.232 306 D C -0.534 175.576 176.300 -0.317 0.000 1.070 306 D CA -0.457 53.294 54.000 -0.414 0.000 0.839 306 D CB 0.331 41.010 40.800 -0.203 0.000 1.079 306 D HN 0.323 nan 8.370 nan 0.000 0.521 307 W N 2.426 123.801 121.300 0.125 0.000 3.239 307 W HA 0.098 4.758 4.660 0.000 0.000 0.348 307 W C 2.051 178.631 176.519 0.101 0.000 1.183 307 W CA -0.273 57.206 57.345 0.223 0.000 1.819 307 W CB 0.268 29.838 29.460 0.183 0.000 1.091 307 W HN 0.396 nan 8.180 nan 0.000 0.629 308 S N 0.653 116.426 115.700 0.122 0.000 2.382 308 S HA -0.136 4.334 4.470 0.000 0.000 0.228 308 S C -0.410 174.118 174.600 -0.120 0.000 1.027 308 S CA 0.943 59.151 58.200 0.013 0.000 0.991 308 S CB -1.883 61.302 63.200 -0.024 0.000 0.823 308 S HN 0.105 nan 8.310 nan 0.000 0.469 309 P HA 0.080 nan 4.420 nan 0.000 0.220 309 P C -0.217 176.767 177.300 -0.526 0.000 1.148 309 P CA 0.648 63.408 63.100 -0.566 0.000 0.803 309 P CB -0.228 30.917 31.700 -0.925 0.000 0.782 310 F N 1.561 121.574 119.950 0.104 0.000 2.404 310 F HA 0.387 4.914 4.527 0.000 0.000 0.354 310 F C -1.699 174.113 175.800 0.021 0.000 1.122 310 F CA -2.858 55.198 58.000 0.094 0.000 1.080 310 F CB 0.237 39.337 39.000 0.167 0.000 1.131 310 F HN -0.158 nan 8.300 nan 0.000 0.471 311 P HA 0.275 nan 4.420 nan 0.000 0.276 311 P C -0.752 176.465 177.300 -0.139 0.000 1.252 311 P CA -0.806 62.210 63.100 -0.140 0.000 0.802 311 P CB 0.955 32.433 31.700 -0.370 0.000 1.035 312 R N 0.966 121.425 120.500 -0.068 0.000 2.891 312 R HA 0.234 4.574 4.340 0.000 0.000 0.248 312 R C -0.247 176.110 176.300 0.095 0.000 1.439 312 R CA -0.262 55.856 56.100 0.031 0.000 1.288 312 R CB -1.083 29.245 30.300 0.047 0.000 1.212 312 R HN 0.425 nan 8.270 nan 0.000 0.605 313 Y N 2.642 123.025 120.300 0.139 0.000 2.683 313 Y HA -0.028 4.522 4.550 0.000 0.000 0.340 313 Y C 0.622 176.634 175.900 0.186 0.000 1.245 313 Y CA 0.390 58.560 58.100 0.117 0.000 1.485 313 Y CB 0.258 38.730 38.460 0.019 0.000 1.328 313 Y HN 0.358 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.053 119.950 0.171 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.056 58.000 0.093 0.000 1.383 314 F CB 0.000 39.031 39.000 0.052 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574