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 1vkp_1_A DATA FIRST_RESID 5 DATA SEQUENCE RESPAEHGYY XPAEWDSHAQ TWIGWPERQD NWRHNALPAQ RVFAGVAKAI DATA SEQUENCE SKFEPVTVCA SPAQWENARK QLPEDIRVVE XSXNDSWFRD SGPTFIVRKR DATA SEQUENCE XXXXXXXNRN IAGIDWNFNA WGGANDGCYN DWSHDLLVSR KILALERIPR DATA SEQUENCE FQHSXILEGG SIHVDGEGTC LVTEECLLNK NRNPHXSKEQ IEEELKKYLG DATA SEQUENCE VQSFIWLPRG LYGDEDTNGH IDNXCCFARP GVVLLSWTDD ETDPQYERSV DATA SEQUENCE EALSVLSNSI DARGRKIQVI KLYIPEPLYX TEEESSGITQ DGEAIPRLAG DATA SEQUENCE TRLAASYVNF YIANGGIIAP QFGDPIRDKE AIRVLSDTFP HHSVVGIENA DATA SEQUENCE REIVLAGGNI HCITQQQPAE PT 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.374 176.300 0.124 0.000 0.893 5 R CA 0.000 56.145 56.100 0.075 0.000 0.921 5 R CB 0.000 30.330 30.300 0.050 0.000 0.687 6 E N 0.902 121.200 120.200 0.164 0.000 2.360 6 E HA 0.135 4.486 4.350 0.001 0.000 0.269 6 E C 0.293 177.056 176.600 0.272 0.000 1.022 6 E CA 0.049 56.586 56.400 0.227 0.000 0.887 6 E CB 0.992 30.896 29.700 0.340 0.000 0.990 6 E HN 0.355 nan 8.360 nan 0.000 0.426 7 S N 2.650 118.407 115.700 0.096 0.000 2.610 7 S HA 0.202 4.673 4.470 0.001 0.000 0.273 7 S C -1.976 172.429 174.600 -0.325 0.000 1.274 7 S CA -1.372 56.667 58.200 -0.268 0.000 1.023 7 S CB 1.453 64.506 63.200 -0.244 0.000 0.962 7 S HN 0.178 nan 8.310 nan 0.000 0.523 8 P HA -0.058 nan 4.420 nan 0.000 0.218 8 P C 1.528 178.758 177.300 -0.117 0.000 1.148 8 P CA 1.836 64.497 63.100 -0.731 0.000 0.822 8 P CB -0.177 30.945 31.700 -0.963 0.000 0.784 9 A N 0.155 122.884 122.820 -0.152 0.000 1.940 9 A HA -0.258 4.063 4.320 0.001 0.000 0.219 9 A C 2.117 179.698 177.584 -0.005 0.000 1.176 9 A CA 1.654 53.672 52.037 -0.031 0.000 0.631 9 A CB -1.177 17.808 19.000 -0.024 0.000 0.814 9 A HN 0.205 nan 8.150 nan 0.000 0.446 10 E N -0.862 119.329 120.200 -0.016 0.000 2.160 10 E HA -0.194 4.157 4.350 0.001 0.000 0.195 10 E C 1.234 177.746 176.600 -0.146 0.000 0.991 10 E CA 1.250 57.598 56.400 -0.086 0.000 0.810 10 E CB -0.285 29.332 29.700 -0.139 0.000 0.742 10 E HN 0.781 nan 8.360 nan 0.000 0.466 11 H N -1.253 117.869 119.070 0.086 0.000 2.551 11 H HA 0.170 4.727 4.556 0.002 0.000 0.271 11 H C 1.206 176.440 175.328 -0.157 0.000 0.984 11 H CA 0.663 56.758 56.048 0.078 0.000 1.164 11 H CB 1.242 31.242 29.762 0.398 0.000 1.437 11 H HN 0.344 nan 8.280 nan 0.000 0.550 12 G N 0.698 109.486 108.800 -0.020 0.000 2.157 12 G HA2 -0.269 3.691 3.960 0.001 0.000 0.239 12 G HA3 -0.269 3.691 3.960 0.001 0.000 0.239 12 G C -0.357 174.515 174.900 -0.047 0.000 0.982 12 G CA -0.307 44.744 45.100 -0.082 0.000 0.650 12 G HN 0.303 nan 8.290 nan 0.000 0.527 13 Y N 0.180 120.524 120.300 0.072 0.000 2.301 13 Y HA 0.598 5.149 4.550 0.001 0.000 0.328 13 Y C 0.775 176.741 175.900 0.110 0.000 1.242 13 Y CA 0.252 58.377 58.100 0.043 0.000 1.323 13 Y CB 0.648 39.062 38.460 -0.077 0.000 1.266 13 Y HN 0.496 nan 8.280 nan 0.000 0.527 17 A N 0.119 122.775 122.820 -0.274 0.000 2.406 17 A HA 0.225 4.545 4.320 0.001 0.000 0.243 17 A C 1.237 178.489 177.584 -0.553 0.000 1.082 17 A CA 0.439 52.053 52.037 -0.705 0.000 0.786 17 A CB 0.164 18.165 19.000 -1.666 0.000 1.029 17 A HN 0.731 nan 8.150 nan 0.000 0.495 18 E N 0.227 120.159 120.200 -0.447 0.000 2.265 18 E HA -0.182 4.169 4.350 0.001 0.000 0.196 18 E C 1.099 177.727 176.600 0.047 0.000 0.996 18 E CA 1.758 58.136 56.400 -0.038 0.000 0.832 18 E CB -0.120 29.646 29.700 0.110 0.000 0.756 18 E HN 0.885 nan 8.360 nan 0.000 0.491 19 W N 0.583 121.967 121.300 0.140 0.000 3.047 19 W HA 0.261 4.922 4.660 0.001 0.000 0.250 19 W C -0.022 176.519 176.519 0.036 0.000 1.314 19 W CA -0.512 56.881 57.345 0.081 0.000 1.540 19 W CB -0.234 29.317 29.460 0.151 0.000 1.127 19 W HN -0.247 nan 8.180 nan 0.000 0.679 20 D N 1.027 121.454 120.400 0.045 0.000 2.360 20 D HA 0.033 4.674 4.640 0.001 0.000 0.242 20 D C 0.214 176.506 176.300 -0.014 0.000 1.184 20 D CA -0.056 53.999 54.000 0.092 0.000 0.930 20 D CB 1.067 41.903 40.800 0.060 0.000 1.161 20 D HN -0.136 nan 8.370 nan 0.000 0.447 21 S N -0.169 115.535 115.700 0.008 0.000 2.549 21 S HA 0.035 4.506 4.470 0.001 0.000 0.286 21 S C -0.546 174.083 174.600 0.049 0.000 1.314 21 S CA -0.057 58.118 58.200 -0.042 0.000 1.062 21 S CB -0.137 63.073 63.200 0.017 0.000 0.865 21 S HN 0.283 nan 8.310 nan 0.000 0.498 22 H N 2.461 121.558 119.070 0.044 0.000 2.479 22 H HA 0.511 5.068 4.556 0.001 0.000 0.335 22 H C 1.047 176.389 175.328 0.022 0.000 1.142 22 H CA -0.552 55.517 56.048 0.034 0.000 1.234 22 H CB 1.446 31.251 29.762 0.071 0.000 1.503 22 H HN 0.738 nan 8.280 nan 0.000 0.510 23 A N 2.604 125.502 122.820 0.130 0.000 1.897 23 A HA -0.056 4.265 4.320 0.001 0.000 0.215 23 A C 0.698 178.315 177.584 0.055 0.000 1.181 23 A CA 1.330 53.405 52.037 0.063 0.000 0.620 23 A CB -0.041 18.967 19.000 0.014 0.000 0.821 23 A HN 0.829 nan 8.150 nan 0.000 0.443 24 Q N -3.463 116.368 119.800 0.051 0.000 2.804 24 Q HA 0.472 4.812 4.340 0.001 0.000 0.302 24 Q C -1.638 174.361 176.000 -0.001 0.000 0.885 24 Q CA -0.816 54.980 55.803 -0.011 0.000 0.759 24 Q CB 0.592 29.226 28.738 -0.174 0.000 1.465 24 Q HN -0.012 nan 8.270 nan 0.000 0.432 25 T N 0.800 115.330 114.554 -0.039 0.000 2.856 25 T HA 0.565 4.916 4.350 0.001 0.000 0.283 25 T C -1.521 173.094 174.700 -0.142 0.000 1.008 25 T CA -0.338 61.775 62.100 0.022 0.000 0.997 25 T CB 0.520 69.449 68.868 0.102 0.000 0.992 25 T HN 0.391 nan 8.240 nan 0.000 0.454 26 W N 2.775 124.134 121.300 0.098 0.000 2.433 26 W HA 0.729 5.390 4.660 0.001 0.000 0.315 26 W C -0.357 176.272 176.519 0.184 0.000 1.087 26 W CA -0.673 56.791 57.345 0.198 0.000 1.205 26 W CB 0.698 30.349 29.460 0.318 0.000 1.288 26 W HN 0.367 nan 8.180 nan 0.000 0.504 27 I N 2.590 123.319 120.570 0.264 0.000 2.686 27 I HA 0.555 4.726 4.170 0.001 0.000 0.295 27 I C 0.708 176.569 176.117 -0.426 0.000 1.114 27 I CA -0.928 60.352 61.300 -0.035 0.000 1.038 27 I CB 1.817 39.806 38.000 -0.018 0.000 1.238 27 I HN 0.543 nan 8.210 nan 0.000 0.420 28 G N 3.586 111.793 108.800 -0.989 0.000 2.510 28 G HA2 0.308 4.269 3.960 0.001 0.000 0.280 28 G HA3 0.308 4.269 3.960 0.001 0.000 0.280 28 G C -1.682 173.111 174.900 -0.179 0.000 1.386 28 G CA -0.339 44.190 45.100 -0.953 0.000 1.047 28 G HN 0.687 nan 8.290 nan 0.000 0.527 29 W N 1.072 122.091 121.300 -0.469 0.000 2.968 29 W HA 0.408 5.069 4.660 0.001 0.000 0.337 29 W C -2.669 173.418 176.519 -0.719 0.000 1.060 29 W CA -1.986 55.018 57.345 -0.568 0.000 1.240 29 W CB 2.459 31.707 29.460 -0.354 0.000 1.370 29 W HN 0.351 nan 8.180 nan 0.000 0.459 30 P HA 0.180 nan 4.420 nan 0.000 0.277 30 P C -0.443 176.237 177.300 -1.033 0.000 1.240 30 P CA 0.601 62.787 63.100 -1.523 0.000 0.798 30 P CB 2.598 32.683 31.700 -2.692 0.000 0.979 31 E N 1.244 121.101 120.200 -0.572 0.000 2.756 31 E HA 0.021 4.371 4.350 0.001 0.000 0.218 31 E C 0.145 176.748 176.600 0.006 0.000 1.042 31 E CA -0.178 56.090 56.400 -0.221 0.000 1.713 31 E CB 0.354 30.004 29.700 -0.083 0.000 2.443 31 E HN 0.438 nan 8.360 nan 0.000 1.080 32 R N 1.550 122.153 120.500 0.171 0.000 2.442 32 R HA 0.160 4.500 4.340 0.001 0.000 0.291 32 R C 0.358 176.784 176.300 0.210 0.000 1.069 32 R CA 0.042 56.249 56.100 0.178 0.000 1.022 32 R CB 0.639 31.026 30.300 0.146 0.000 0.976 32 R HN 0.086 nan 8.270 nan 0.000 0.443 33 Q N 1.033 120.907 119.800 0.123 0.000 2.378 33 Q HA -0.113 4.228 4.340 0.001 0.000 0.205 33 Q C 0.388 176.433 176.000 0.075 0.000 0.954 33 Q CA 1.362 57.228 55.803 0.105 0.000 0.901 33 Q CB 0.215 28.998 28.738 0.076 0.000 0.981 33 Q HN 0.814 nan 8.270 nan 0.000 0.483 34 D N -1.003 119.433 120.400 0.061 0.000 2.340 34 D HA -0.089 4.552 4.640 0.001 0.000 0.220 34 D C 0.778 177.074 176.300 -0.006 0.000 1.039 34 D CA 0.420 54.440 54.000 0.032 0.000 0.866 34 D CB -0.102 40.724 40.800 0.043 0.000 0.913 34 D HN 0.189 nan 8.370 nan 0.000 0.523 35 N N -1.492 117.183 118.700 -0.043 0.000 2.266 35 N HA 0.065 4.806 4.740 0.001 0.000 0.217 35 N C -0.858 174.391 175.510 -0.434 0.000 1.211 35 N CA -0.289 52.609 53.050 -0.252 0.000 0.881 35 N CB 0.723 39.025 38.487 -0.308 0.000 1.153 35 N HN -0.006 nan 8.380 nan 0.000 0.489 36 W N 3.351 124.656 121.300 0.008 0.000 2.475 36 W HA 0.424 5.084 4.660 0.001 0.000 0.320 36 W C -0.149 176.348 176.519 -0.036 0.000 1.022 36 W CA -0.998 56.331 57.345 -0.026 0.000 1.240 36 W CB 0.930 30.334 29.460 -0.094 0.000 1.328 36 W HN -0.091 nan 8.180 nan 0.000 0.439 37 R N 2.218 122.816 120.500 0.164 0.000 2.738 37 R HA 0.141 4.482 4.340 0.001 0.000 0.268 37 R C -0.130 176.227 176.300 0.095 0.000 1.062 37 R CA -0.110 56.005 56.100 0.025 0.000 1.158 37 R CB 0.254 30.496 30.300 -0.096 0.000 1.046 37 R HN 0.666 nan 8.270 nan 0.000 0.493 38 H N 0.784 119.890 119.070 0.059 0.000 2.692 38 H HA -0.166 4.391 4.556 0.001 0.000 0.316 38 H C -0.490 174.853 175.328 0.024 0.000 1.176 38 H CA 0.807 56.877 56.048 0.037 0.000 1.142 38 H CB -1.856 27.925 29.762 0.031 0.000 1.475 38 H HN 1.021 nan 8.280 nan 0.000 0.423 39 N N -1.666 117.122 118.700 0.146 0.000 2.725 39 N HA -0.195 4.546 4.740 0.001 0.000 0.249 39 N C 0.822 176.343 175.510 0.018 0.000 1.103 39 N CA 1.081 54.177 53.050 0.077 0.000 0.707 39 N CB -0.813 37.708 38.487 0.056 0.000 1.043 39 N HN 0.895 nan 8.380 nan 0.000 0.553 40 A N -2.196 120.645 122.820 0.036 0.000 3.132 40 A HA -0.296 4.024 4.320 0.001 0.000 0.266 40 A C 1.488 178.953 177.584 -0.199 0.000 1.216 40 A CA 1.495 53.464 52.037 -0.115 0.000 0.985 40 A CB -1.500 17.292 19.000 -0.346 0.000 1.102 40 A HN 0.254 nan 8.150 nan 0.000 0.833 41 L N -0.573 120.606 121.223 -0.073 0.000 2.017 41 L HA -0.048 4.293 4.340 0.001 0.000 0.208 41 L C 0.106 176.926 176.870 -0.084 0.000 1.073 41 L CA 2.820 57.610 54.840 -0.084 0.000 0.745 41 L CB -2.006 40.039 42.059 -0.023 0.000 0.894 41 L HN 0.301 nan 8.230 nan 0.000 0.432 42 P HA -0.144 nan 4.420 nan 0.000 0.215 42 P C 1.598 178.874 177.300 -0.039 0.000 1.153 42 P CA 1.914 65.022 63.100 0.013 0.000 0.853 42 P CB -0.016 31.737 31.700 0.088 0.000 0.788 43 A N -0.500 122.259 122.820 -0.102 0.000 1.930 43 A HA -0.233 4.088 4.320 0.001 0.000 0.217 43 A C 2.247 179.563 177.584 -0.446 0.000 1.175 43 A CA 1.451 53.352 52.037 -0.227 0.000 0.627 43 A CB -1.269 17.445 19.000 -0.477 0.000 0.815 43 A HN 0.183 nan 8.150 nan 0.000 0.443 44 Q N -0.585 118.832 119.800 -0.639 0.000 2.124 44 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 44 Q C 2.308 178.083 176.000 -0.374 0.000 0.977 44 Q CA 1.498 56.759 55.803 -0.903 0.000 0.850 44 Q CB -0.170 28.038 28.738 -0.884 0.000 0.901 44 Q HN 0.615 nan 8.270 nan 0.000 0.429 45 R N -0.249 120.152 120.500 -0.165 0.000 2.092 45 R HA -0.093 4.248 4.340 0.001 0.000 0.231 45 R C 2.242 178.545 176.300 0.005 0.000 1.119 45 R CA 1.245 57.326 56.100 -0.032 0.000 0.970 45 R CB -0.200 30.095 30.300 -0.010 0.000 0.864 45 R HN 0.119 nan 8.270 nan 0.000 0.440 46 V N 0.313 120.231 119.914 0.006 0.000 2.379 46 V HA -0.177 3.944 4.120 0.001 0.000 0.245 46 V C 1.887 178.007 176.094 0.043 0.000 1.044 46 V CA 1.475 63.798 62.300 0.038 0.000 1.036 46 V CB -0.523 31.335 31.823 0.058 0.000 0.664 46 V HN 0.097 nan 8.190 nan 0.000 0.453 47 F N 1.261 121.084 119.950 -0.211 0.000 2.095 47 F HA -0.199 4.329 4.527 0.001 0.000 0.298 47 F C 2.498 178.279 175.800 -0.033 0.000 1.104 47 F CA 1.604 59.492 58.000 -0.188 0.000 1.232 47 F CB -1.091 37.675 39.000 -0.390 0.000 0.987 47 F HN 0.099 nan 8.300 nan 0.000 0.475 48 A N 0.086 123.037 122.820 0.218 0.000 1.940 48 A HA -0.095 4.225 4.320 0.001 0.000 0.219 48 A C 2.585 180.229 177.584 0.101 0.000 1.176 48 A CA 1.815 53.978 52.037 0.210 0.000 0.631 48 A CB -1.637 17.497 19.000 0.225 0.000 0.814 48 A HN 0.423 nan 8.150 nan 0.000 0.446 49 G N -0.520 108.321 108.800 0.068 0.000 2.440 49 G HA2 -0.148 3.813 3.960 0.001 0.000 0.218 49 G HA3 -0.148 3.813 3.960 0.001 0.000 0.218 49 G C 1.519 176.444 174.900 0.042 0.000 1.154 49 G CA 1.316 46.443 45.100 0.045 0.000 0.767 49 G HN 0.332 nan 8.290 nan 0.000 0.552 50 V N 1.539 121.465 119.914 0.019 0.000 2.295 50 V HA -0.127 3.994 4.120 0.001 0.000 0.246 50 V C 3.340 179.457 176.094 0.038 0.000 1.049 50 V CA 2.050 64.355 62.300 0.009 0.000 1.024 50 V CB -0.934 30.833 31.823 -0.093 0.000 0.648 50 V HN 0.484 nan 8.190 nan 0.000 0.447 51 A N -0.214 122.627 122.820 0.035 0.000 1.908 51 A HA -0.261 4.060 4.320 0.001 0.000 0.218 51 A C 2.295 179.905 177.584 0.044 0.000 1.181 51 A CA 2.122 54.183 52.037 0.039 0.000 0.627 51 A CB -0.458 18.570 19.000 0.046 0.000 0.818 51 A HN 0.557 nan 8.150 nan 0.000 0.445 52 K N -0.408 120.016 120.400 0.041 0.000 2.057 52 K HA -0.041 4.280 4.320 0.001 0.000 0.207 52 K C 2.349 178.974 176.600 0.041 0.000 1.049 52 K CA 1.073 57.375 56.287 0.026 0.000 0.931 52 K CB -0.340 32.171 32.500 0.018 0.000 0.714 52 K HN 0.442 nan 8.250 nan 0.000 0.440 53 A N 1.602 124.468 122.820 0.077 0.000 1.877 53 A HA -0.162 4.158 4.320 0.001 0.000 0.216 53 A C 2.129 179.850 177.584 0.229 0.000 1.186 53 A CA 1.391 53.506 52.037 0.129 0.000 0.620 53 A CB -0.644 18.454 19.000 0.162 0.000 0.822 53 A HN 0.188 nan 8.150 nan 0.000 0.443 54 I N 0.757 121.476 120.570 0.248 0.000 2.361 54 I HA -0.235 3.935 4.170 0.001 0.000 0.251 54 I C 2.753 179.025 176.117 0.258 0.000 1.133 54 I CA 1.473 62.983 61.300 0.351 0.000 1.413 54 I CB -0.243 37.927 38.000 0.284 0.000 1.073 54 I HN 0.513 nan 8.210 nan 0.000 0.424 55 S N 0.830 116.597 115.700 0.112 0.000 2.469 55 S HA -0.125 4.345 4.470 0.001 0.000 0.238 55 S C 1.846 176.428 174.600 -0.030 0.000 0.998 55 S CA 0.654 58.877 58.200 0.038 0.000 0.957 55 S CB -0.223 62.976 63.200 -0.001 0.000 0.764 55 S HN 0.309 nan 8.310 nan 0.000 0.514 56 K N 0.434 120.763 120.400 -0.119 0.000 2.365 56 K HA 0.110 4.431 4.320 0.001 0.000 0.199 56 K C 0.996 177.313 176.600 -0.471 0.000 1.045 56 K CA 0.759 56.839 56.287 -0.346 0.000 0.962 56 K CB -0.482 31.698 32.500 -0.533 0.000 0.759 56 K HN 0.580 nan 8.250 nan 0.000 0.469 57 F N 0.814 120.790 119.950 0.043 0.000 2.500 57 F HA 0.117 4.645 4.527 0.001 0.000 0.285 57 F C 0.833 176.659 175.800 0.043 0.000 1.088 57 F CA -0.164 57.863 58.000 0.044 0.000 1.432 57 F CB 0.465 39.504 39.000 0.064 0.000 1.131 57 F HN -0.005 nan 8.300 nan 0.000 0.582 58 E N -0.676 119.654 120.200 0.217 0.000 2.416 58 E HA 0.348 4.699 4.350 0.001 0.000 0.280 58 E C -3.126 173.531 176.600 0.095 0.000 1.055 58 E CA -2.377 54.114 56.400 0.152 0.000 0.825 58 E CB 1.642 31.464 29.700 0.203 0.000 1.312 58 E HN -0.297 nan 8.360 nan 0.000 0.452 59 P HA 0.123 nan 4.420 nan 0.000 0.269 59 P C -0.860 176.415 177.300 -0.041 0.000 1.209 59 P CA -0.234 62.859 63.100 -0.013 0.000 0.776 59 P CB 0.640 32.317 31.700 -0.037 0.000 0.876 60 V N 2.654 122.516 119.914 -0.087 0.000 2.656 60 V HA 0.419 4.539 4.120 0.001 0.000 0.307 60 V C -0.077 175.881 176.094 -0.227 0.000 1.051 60 V CA -0.351 61.867 62.300 -0.136 0.000 0.893 60 V CB 2.281 34.068 31.823 -0.060 0.000 0.999 60 V HN 0.442 nan 8.190 nan 0.000 0.426 61 T N 3.733 118.060 114.554 -0.377 0.000 2.786 61 T HA 0.545 4.896 4.350 0.001 0.000 0.283 61 T C -0.397 174.199 174.700 -0.175 0.000 0.992 61 T CA -0.343 61.531 62.100 -0.377 0.000 0.954 61 T CB 1.551 69.939 68.868 -0.800 0.000 0.934 61 T HN 0.352 nan 8.240 nan 0.000 0.440 62 V N 3.119 122.974 119.914 -0.098 0.000 2.439 62 V HA 0.338 4.459 4.120 0.001 0.000 0.282 62 V C 0.122 176.222 176.094 0.010 0.000 1.039 62 V CA -0.726 61.549 62.300 -0.042 0.000 0.913 62 V CB 1.091 32.847 31.823 -0.110 0.000 0.983 62 V HN 1.021 nan 8.190 nan 0.000 0.460 63 C N 4.691 124.047 119.300 0.093 0.000 2.329 63 C HA 0.900 5.361 4.460 0.001 0.000 0.329 63 C C 0.552 175.586 174.990 0.073 0.000 1.275 63 C CA -0.601 58.529 59.018 0.186 0.000 1.726 63 C CB 0.303 28.319 27.740 0.460 0.000 2.291 63 C HN 1.012 nan 8.230 nan 0.000 0.514 64 A N 2.461 125.323 122.820 0.069 0.000 2.435 64 A HA 0.833 5.153 4.320 0.001 0.000 0.304 64 A C 0.021 177.676 177.584 0.118 0.000 1.064 64 A CA -0.301 51.752 52.037 0.028 0.000 0.727 64 A CB 1.027 19.854 19.000 -0.287 0.000 1.284 64 A HN 1.129 nan 8.150 nan 0.000 0.415 65 S N 1.780 117.548 115.700 0.113 0.000 2.576 65 S HA 0.261 4.732 4.470 0.001 0.000 0.272 65 S C -1.713 172.945 174.600 0.097 0.000 1.352 65 S CA -0.215 58.035 58.200 0.083 0.000 1.021 65 S CB 0.176 63.416 63.200 0.066 0.000 0.887 65 S HN 0.408 nan 8.310 nan 0.000 0.542 66 P HA -0.123 nan 4.420 nan 0.000 0.216 66 P C 1.485 178.832 177.300 0.078 0.000 1.154 66 P CA 2.163 65.292 63.100 0.049 0.000 0.865 66 P CB -0.284 31.416 31.700 0.001 0.000 0.789 67 A N -0.953 121.908 122.820 0.068 0.000 2.014 67 A HA -0.147 4.174 4.320 0.001 0.000 0.218 67 A C 2.088 179.725 177.584 0.089 0.000 1.163 67 A CA 1.244 53.324 52.037 0.071 0.000 0.652 67 A CB -0.734 18.301 19.000 0.059 0.000 0.808 67 A HN 0.121 nan 8.150 nan 0.000 0.449 68 Q N -2.528 117.334 119.800 0.103 0.000 2.356 68 Q HA -0.021 4.319 4.340 0.001 0.000 0.205 68 Q C 1.415 177.395 176.000 -0.033 0.000 0.901 68 Q CA -0.035 55.819 55.803 0.084 0.000 0.938 68 Q CB -0.108 28.752 28.738 0.203 0.000 1.081 68 Q HN 0.893 nan 8.270 nan 0.000 0.517 69 W N 2.460 123.682 121.300 -0.129 0.000 2.335 69 W HA -0.187 4.474 4.660 0.001 0.000 0.311 69 W C 1.604 178.006 176.519 -0.195 0.000 1.213 69 W CA 1.795 59.029 57.345 -0.185 0.000 1.274 69 W CB 0.258 29.648 29.460 -0.116 0.000 1.148 69 W HN 0.159 nan 8.180 nan 0.000 0.498 70 E N -0.362 119.914 120.200 0.127 0.000 2.077 70 E HA -0.286 4.065 4.350 0.001 0.000 0.193 70 E C 1.881 178.349 176.600 -0.220 0.000 0.989 70 E CA 1.419 57.812 56.400 -0.010 0.000 0.800 70 E CB -0.540 29.237 29.700 0.128 0.000 0.746 70 E HN 0.244 nan 8.360 nan 0.000 0.452 71 N N 0.978 119.584 118.700 -0.158 0.000 2.084 71 N HA -0.161 4.579 4.740 0.001 0.000 0.190 71 N C 1.666 176.987 175.510 -0.315 0.000 1.030 71 N CA 1.739 54.710 53.050 -0.132 0.000 0.849 71 N CB -0.209 38.288 38.487 0.016 0.000 1.012 71 N HN 0.132 nan 8.380 nan 0.000 0.423 72 A N 0.450 122.872 122.820 -0.664 0.000 1.877 72 A HA -0.118 4.202 4.320 0.001 0.000 0.216 72 A C 2.283 179.350 177.584 -0.862 0.000 1.186 72 A CA 1.782 53.098 52.037 -1.202 0.000 0.620 72 A CB -0.717 17.218 19.000 -1.775 0.000 0.822 72 A HN 0.360 nan 8.150 nan 0.000 0.443 73 R N 0.276 120.239 120.500 -0.895 0.000 2.096 73 R HA -0.089 4.252 4.340 0.001 0.000 0.235 73 R C 1.921 177.957 176.300 -0.441 0.000 1.127 73 R CA 2.149 57.775 56.100 -0.789 0.000 0.968 73 R CB -0.412 29.178 30.300 -1.184 0.000 0.861 73 R HN 0.573 nan 8.270 nan 0.000 0.440 74 K N -0.334 119.858 120.400 -0.346 0.000 2.103 74 K HA -0.073 4.247 4.320 0.001 0.000 0.204 74 K C 2.222 178.728 176.600 -0.157 0.000 1.052 74 K CA 1.432 57.602 56.287 -0.194 0.000 0.945 74 K CB -0.006 32.416 32.500 -0.131 0.000 0.722 74 K HN 0.324 nan 8.250 nan 0.000 0.443 75 Q N 0.328 120.024 119.800 -0.173 0.000 2.119 75 Q HA -0.012 4.329 4.340 0.001 0.000 0.201 75 Q C 0.294 176.238 176.000 -0.095 0.000 0.972 75 Q CA 0.684 56.437 55.803 -0.083 0.000 0.847 75 Q CB 0.086 28.839 28.738 0.024 0.000 0.903 75 Q HN 0.237 nan 8.270 nan 0.000 0.433 76 L N 2.039 123.153 121.223 -0.182 0.000 2.312 76 L HA 0.312 4.653 4.340 0.001 0.000 0.281 76 L C -2.178 174.613 176.870 -0.133 0.000 1.070 76 L CA -2.301 52.448 54.840 -0.150 0.000 0.805 76 L CB 0.710 42.633 42.059 -0.225 0.000 1.174 76 L HN -0.107 nan 8.230 nan 0.000 0.434 77 P HA -0.034 nan 4.420 nan 0.000 0.266 77 P C 0.274 177.520 177.300 -0.090 0.000 1.193 77 P CA -0.110 62.944 63.100 -0.077 0.000 0.770 77 P CB 0.549 32.216 31.700 -0.055 0.000 0.836 78 E N 1.658 121.812 120.200 -0.077 0.000 2.338 78 E HA -0.160 4.191 4.350 0.001 0.000 0.197 78 E C 1.043 177.605 176.600 -0.063 0.000 1.007 78 E CA 0.970 57.325 56.400 -0.074 0.000 0.849 78 E CB -0.240 29.427 29.700 -0.054 0.000 0.774 78 E HN 0.602 nan 8.360 nan 0.000 0.506 79 D N 0.069 120.434 120.400 -0.058 0.000 2.363 79 D HA -0.103 4.538 4.640 0.001 0.000 0.220 79 D C 0.799 177.062 176.300 -0.062 0.000 0.994 79 D CA 0.128 54.097 54.000 -0.052 0.000 0.890 79 D CB -0.090 40.683 40.800 -0.044 0.000 0.906 79 D HN 0.146 nan 8.370 nan 0.000 0.530 80 I N 1.136 121.660 120.570 -0.078 0.000 2.342 80 I HA 0.162 4.333 4.170 0.001 0.000 0.291 80 I C 0.790 176.839 176.117 -0.114 0.000 1.010 80 I CA -0.864 60.379 61.300 -0.096 0.000 1.308 80 I CB 1.161 39.100 38.000 -0.100 0.000 1.400 80 I HN -0.232 nan 8.210 nan 0.000 0.488 81 R N 5.756 126.188 120.500 -0.114 0.000 2.389 81 R HA 0.446 4.787 4.340 0.001 0.000 0.295 81 R C -1.339 174.895 176.300 -0.110 0.000 1.075 81 R CA -0.268 55.775 56.100 -0.095 0.000 1.005 81 R CB 0.830 31.073 30.300 -0.095 0.000 0.987 81 R HN 0.460 nan 8.270 nan 0.000 0.452 82 V N 6.473 126.336 119.914 -0.085 0.000 2.409 82 V HA 0.341 4.462 4.120 0.001 0.000 0.291 82 V C -0.307 175.905 176.094 0.196 0.000 1.020 82 V CA -0.693 61.531 62.300 -0.128 0.000 0.848 82 V CB 1.458 32.985 31.823 -0.493 0.000 0.990 82 V HN 0.662 nan 8.190 nan 0.000 0.430 83 V N 1.666 121.723 119.914 0.238 0.000 2.769 83 V HA 0.724 4.845 4.120 0.001 0.000 0.312 83 V C -0.199 176.131 176.094 0.393 0.000 1.061 83 V CA -0.653 61.859 62.300 0.353 0.000 0.931 83 V CB 1.880 33.859 31.823 0.260 0.000 1.010 83 V HN 0.896 nan 8.190 nan 0.000 0.433 89 D N -0.830 119.752 120.400 0.304 0.000 2.692 89 D HA 0.353 4.994 4.640 0.001 0.000 0.303 89 D C -1.094 175.421 176.300 0.359 0.000 1.278 89 D CA -0.323 53.903 54.000 0.377 0.000 0.852 89 D CB 1.345 42.542 40.800 0.662 0.000 1.375 89 D HN -0.045 nan 8.370 nan 0.000 0.453 90 S N 0.071 115.826 115.700 0.092 0.000 2.312 90 S HA 0.403 4.873 4.470 0.001 0.000 0.211 90 S C -0.919 173.615 174.600 -0.111 0.000 1.315 90 S CA -0.779 57.367 58.200 -0.089 0.000 1.267 90 S CB -0.651 62.308 63.200 -0.401 0.000 1.072 90 S HN 0.362 nan 8.310 nan 0.000 0.490 91 W N 0.719 122.362 121.300 0.571 0.000 2.165 91 W HA 0.504 5.165 4.660 0.001 0.000 0.288 91 W C 0.321 177.169 176.519 0.550 0.000 0.900 91 W CA -1.152 56.521 57.345 0.547 0.000 1.914 91 W CB -0.095 29.750 29.460 0.641 0.000 2.091 91 W HN 0.402 nan 8.180 nan 0.000 0.399 92 F N 0.566 120.714 119.950 0.330 0.000 2.451 92 F HA -0.157 4.371 4.527 0.002 0.000 0.299 92 F C 2.563 178.455 175.800 0.155 0.000 1.101 92 F CA 0.162 58.281 58.000 0.199 0.000 1.436 92 F CB 0.087 39.192 39.000 0.174 0.000 1.074 92 F HN 0.115 nan 8.300 nan 0.000 0.553 93 R N 1.148 121.860 120.500 0.354 0.000 2.105 93 R HA -0.175 4.166 4.340 0.001 0.000 0.239 93 R C 1.215 177.630 176.300 0.191 0.000 1.135 93 R CA 2.053 58.268 56.100 0.192 0.000 0.967 93 R CB -0.622 29.765 30.300 0.144 0.000 0.861 93 R HN 0.126 nan 8.270 nan 0.000 0.442 94 D N -1.832 118.747 120.400 0.297 0.000 2.394 94 D HA 0.032 4.673 4.640 0.001 0.000 0.226 94 D C 1.570 177.851 176.300 -0.032 0.000 0.990 94 D CA 1.403 55.554 54.000 0.251 0.000 0.902 94 D CB 0.150 41.312 40.800 0.603 0.000 1.038 94 D HN 0.343 nan 8.370 nan 0.000 0.499 95 S N -0.275 115.330 115.700 -0.159 0.000 2.503 95 S HA 0.230 4.701 4.470 0.001 0.000 0.217 95 S C 1.342 175.723 174.600 -0.365 0.000 0.999 95 S CA -0.034 57.871 58.200 -0.491 0.000 0.914 95 S CB 0.099 63.001 63.200 -0.497 0.000 0.782 95 S HN 0.122 nan 8.310 nan 0.000 0.520 96 G N 2.666 111.284 108.800 -0.303 0.000 2.616 96 G HA2 0.536 4.496 3.960 0.001 0.000 0.268 96 G HA3 0.536 4.496 3.960 0.001 0.000 0.268 96 G C -2.873 171.859 174.900 -0.280 0.000 1.213 96 G CA -1.615 43.246 45.100 -0.399 0.000 0.926 96 G HN 0.272 nan 8.290 nan 0.000 0.523 97 P HA 0.242 nan 4.420 nan 0.000 0.281 97 P C -0.463 176.604 177.300 -0.389 0.000 1.249 97 P CA -0.201 62.602 63.100 -0.496 0.000 0.810 97 P CB 1.203 32.397 31.700 -0.843 0.000 1.008 98 T N 3.244 117.640 114.554 -0.263 0.000 2.747 98 T HA 0.350 4.700 4.350 0.001 0.000 0.301 98 T C 0.037 174.633 174.700 -0.173 0.000 0.952 98 T CA 0.062 62.132 62.100 -0.050 0.000 0.983 98 T CB -0.784 68.243 68.868 0.265 0.000 0.930 98 T HN 0.115 nan 8.240 nan 0.000 0.494 99 F N 4.031 123.962 119.950 -0.031 0.000 2.418 99 F HA 0.525 5.053 4.527 0.001 0.000 0.341 99 F C 0.880 176.644 175.800 -0.060 0.000 1.120 99 F CA -0.822 57.144 58.000 -0.057 0.000 1.232 99 F CB 0.597 39.580 39.000 -0.030 0.000 1.175 99 F HN 0.425 nan 8.300 nan 0.000 0.569 100 I N 0.883 121.516 120.570 0.105 0.000 2.969 100 I HA 0.857 5.028 4.170 0.001 0.000 0.307 100 I C -1.252 174.907 176.117 0.070 0.000 1.149 100 I CA -1.329 59.973 61.300 0.003 0.000 1.008 100 I CB 2.152 40.115 38.000 -0.061 0.000 1.232 100 I HN 0.403 nan 8.210 nan 0.000 0.435 101 V N 1.623 121.525 119.914 -0.019 0.000 3.040 101 V HA 0.822 4.943 4.120 0.001 0.000 0.312 101 V C -0.710 175.406 176.094 0.036 0.000 1.115 101 V CA -0.697 61.629 62.300 0.044 0.000 0.998 101 V CB 1.985 33.735 31.823 -0.121 0.000 1.042 101 V HN 1.181 nan 8.190 nan 0.000 0.433 102 R N 1.587 122.107 120.500 0.034 0.000 2.855 102 R HA 0.627 4.968 4.340 0.001 0.000 0.266 102 R C 0.341 176.656 176.300 0.024 0.000 1.034 102 R CA -0.710 55.370 56.100 -0.032 0.000 0.944 102 R CB 1.779 31.860 30.300 -0.365 0.000 1.219 102 R HN 0.682 nan 8.270 nan 0.000 0.474 103 K N 0.562 120.990 120.400 0.046 0.000 2.062 103 K HA -0.006 4.314 4.320 0.001 0.000 0.205 103 K C 0.348 176.953 176.600 0.008 0.000 1.051 103 K CA 0.949 57.261 56.287 0.043 0.000 0.941 103 K CB -0.048 32.477 32.500 0.043 0.000 0.719 103 K HN 0.802 nan 8.250 nan 0.000 0.440 113 R N 0.539 121.100 120.500 0.101 0.000 2.546 113 R HA 0.345 4.686 4.340 0.001 0.000 0.266 113 R C 0.585 176.995 176.300 0.184 0.000 1.086 113 R CA -0.567 55.603 56.100 0.117 0.000 1.160 113 R CB 0.593 30.954 30.300 0.101 0.000 1.138 113 R HN 0.474 nan 8.270 nan 0.000 0.567 114 N N 0.583 119.374 118.700 0.153 0.000 2.276 114 N HA 0.150 4.891 4.740 0.001 0.000 0.212 114 N C -0.515 175.156 175.510 0.268 0.000 1.127 114 N CA 0.328 53.471 53.050 0.155 0.000 0.834 114 N CB 0.283 38.813 38.487 0.071 0.000 1.014 114 N HN 0.416 nan 8.380 nan 0.000 0.491 115 I N -0.142 120.611 120.570 0.305 0.000 2.686 115 I HA 0.645 4.815 4.170 0.001 0.000 0.295 115 I C -1.495 174.724 176.117 0.170 0.000 1.114 115 I CA -0.769 60.684 61.300 0.255 0.000 1.038 115 I CB 1.838 39.925 38.000 0.146 0.000 1.238 115 I HN -0.084 nan 8.210 nan 0.000 0.420 116 A N 4.125 126.955 122.820 0.017 0.000 2.564 116 A HA 0.946 5.266 4.320 0.001 0.000 0.288 116 A C -0.977 176.578 177.584 -0.049 0.000 1.164 116 A CA -0.404 51.560 52.037 -0.123 0.000 0.712 116 A CB 1.605 20.344 19.000 -0.435 0.000 1.303 116 A HN 0.861 nan 8.150 nan 0.000 0.418 117 G N -0.334 108.369 108.800 -0.161 0.000 2.591 117 G HA2 0.586 4.547 3.960 0.001 0.000 0.306 117 G HA3 0.586 4.547 3.960 0.001 0.000 0.306 117 G C -1.032 173.681 174.900 -0.312 0.000 1.334 117 G CA -0.523 44.347 45.100 -0.383 0.000 0.981 117 G HN 0.640 nan 8.290 nan 0.000 0.491 118 I N 1.341 121.660 120.570 -0.417 0.000 2.365 118 I HA 0.208 4.378 4.170 0.001 0.000 0.291 118 I C -0.669 175.046 176.117 -0.670 0.000 1.004 118 I CA -0.499 60.471 61.300 -0.550 0.000 1.311 118 I CB 1.892 39.362 38.000 -0.884 0.000 1.401 118 I HN 0.300 nan 8.210 nan 0.000 0.491 119 D N 7.226 127.321 120.400 -0.509 0.000 2.477 119 D HA 0.223 4.864 4.640 0.001 0.000 0.239 119 D C -0.849 175.301 176.300 -0.249 0.000 1.102 119 D CA -0.426 53.366 54.000 -0.347 0.000 0.901 119 D CB 0.351 41.018 40.800 -0.222 0.000 1.026 119 D HN 0.187 nan 8.370 nan 0.000 0.515 120 W N 1.869 123.136 121.300 -0.055 0.000 2.126 120 W HA 0.257 4.918 4.660 0.001 0.000 0.346 120 W C 1.425 177.937 176.519 -0.010 0.000 1.279 120 W CA -0.738 56.584 57.345 -0.040 0.000 1.259 120 W CB 0.297 29.710 29.460 -0.078 0.000 1.133 120 W HN 0.237 nan 8.180 nan 0.000 0.592 121 N N 0.587 119.447 118.700 0.267 0.000 2.444 121 N HA 0.279 5.020 4.740 0.001 0.000 0.255 121 N C -1.399 174.218 175.510 0.178 0.000 1.255 121 N CA -0.405 52.752 53.050 0.179 0.000 0.933 121 N CB 0.464 39.026 38.487 0.124 0.000 1.143 121 N HN 0.319 nan 8.380 nan 0.000 0.453 122 F N 1.092 120.997 119.950 -0.076 0.000 2.601 122 F HA 0.332 4.859 4.527 0.001 0.000 0.309 122 F C -0.691 174.833 175.800 -0.460 0.000 1.089 122 F CA -0.809 57.035 58.000 -0.261 0.000 0.940 122 F CB 1.367 40.243 39.000 -0.207 0.000 1.273 122 F HN 0.678 nan 8.300 nan 0.000 0.450 123 N N 3.271 121.041 118.700 -1.550 0.000 2.475 123 N HA 0.416 5.157 4.740 0.001 0.000 0.272 123 N C -0.406 173.704 175.510 -2.333 0.000 1.482 123 N CA -0.080 51.807 53.050 -1.938 0.000 0.863 123 N CB 1.112 39.012 38.487 -0.978 0.000 1.400 123 N HN 0.976 nan 8.380 nan 0.000 0.489 124 A N 0.839 122.033 122.820 -2.711 0.000 2.687 124 A HA -0.200 4.121 4.320 0.001 0.000 0.299 124 A C 0.614 177.641 177.584 -0.927 0.000 1.497 124 A CA 0.804 51.745 52.037 -1.826 0.000 0.751 124 A CB -2.534 15.808 19.000 -1.097 0.000 1.048 124 A HN 0.746 nan 8.150 nan 0.000 0.464 125 W N -3.179 117.586 121.300 -0.890 0.000 5.361 125 W HA -0.150 4.511 4.660 0.001 0.000 0.385 125 W C 1.168 177.405 176.519 -0.470 0.000 1.458 125 W CA 0.962 57.980 57.345 -0.546 0.000 0.922 125 W CB -2.140 27.053 29.460 -0.446 0.000 2.606 125 W HN 2.415 nan 8.180 nan 0.000 1.450 126 G N -1.702 106.855 108.800 -0.404 0.000 2.370 126 G HA2 0.365 4.326 3.960 0.001 0.000 0.174 126 G HA3 0.365 4.326 3.960 0.001 0.000 0.174 126 G C 0.690 175.407 174.900 -0.305 0.000 1.002 126 G CA 0.501 45.428 45.100 -0.289 0.000 0.730 126 G HN 1.600 nan 8.290 nan 0.000 0.497 127 G N -0.342 108.160 108.800 -0.496 0.000 2.615 127 G HA2 0.284 4.245 3.960 0.001 0.000 0.218 127 G HA3 0.284 4.245 3.960 0.001 0.000 0.218 127 G C 1.258 176.145 174.900 -0.021 0.000 1.339 127 G CA 1.362 46.249 45.100 -0.356 0.000 0.884 127 G HN 1.787 nan 8.290 nan 0.000 0.559 128 A N -0.803 122.135 122.820 0.196 0.000 1.940 128 A HA -0.026 4.295 4.320 0.001 0.000 0.219 128 A C 2.034 179.675 177.584 0.095 0.000 1.176 128 A CA 2.487 54.653 52.037 0.215 0.000 0.631 128 A CB -0.363 18.732 19.000 0.159 0.000 0.814 128 A HN 0.716 nan 8.150 nan 0.000 0.446 129 N N -1.458 117.263 118.700 0.034 0.000 2.325 129 N HA 0.020 4.761 4.740 0.001 0.000 0.182 129 N C 0.047 175.544 175.510 -0.021 0.000 1.088 129 N CA 0.782 53.836 53.050 0.006 0.000 0.879 129 N CB 0.458 38.943 38.487 -0.004 0.000 0.983 129 N HN 0.404 nan 8.380 nan 0.000 0.471 130 D N -0.548 119.822 120.400 -0.050 0.000 2.563 130 D HA 0.190 4.831 4.640 0.001 0.000 0.256 130 D C 0.354 176.593 176.300 -0.103 0.000 1.400 130 D CA -0.113 53.843 54.000 -0.074 0.000 0.800 130 D CB 0.527 41.276 40.800 -0.085 0.000 1.145 130 D HN 0.059 nan 8.370 nan 0.000 0.501 131 G N -0.780 107.954 108.800 -0.110 0.000 2.535 131 G HA2 0.325 4.286 3.960 0.001 0.000 0.303 131 G HA3 0.325 4.286 3.960 0.001 0.000 0.303 131 G C 0.982 175.830 174.900 -0.086 0.000 1.237 131 G CA -0.289 44.712 45.100 -0.166 0.000 0.986 131 G HN 0.272 nan 8.290 nan 0.000 0.494 132 C N -1.065 118.175 119.300 -0.101 0.000 2.634 132 C HA 0.366 4.827 4.460 0.001 0.000 0.268 132 C C -0.049 175.013 174.990 0.120 0.000 1.322 132 C CA -0.037 58.950 59.018 -0.053 0.000 1.737 132 C CB -1.928 25.736 27.740 -0.127 0.000 1.976 132 C HN 0.588 nan 8.230 nan 0.000 0.547 133 Y N -2.829 117.614 120.300 0.239 0.000 2.670 133 Y HA 0.517 5.068 4.550 0.001 0.000 0.334 133 Y C 0.111 176.215 175.900 0.340 0.000 1.185 133 Y CA -1.273 56.980 58.100 0.255 0.000 1.053 133 Y CB -0.105 38.525 38.460 0.282 0.000 1.298 133 Y HN -0.348 nan 8.280 nan 0.000 0.459 134 N N -0.001 118.995 118.700 0.493 0.000 2.373 134 N HA 0.041 4.782 4.740 0.001 0.000 0.181 134 N C -0.994 174.620 175.510 0.174 0.000 1.082 134 N CA 0.743 53.987 53.050 0.324 0.000 0.885 134 N CB 0.328 38.913 38.487 0.163 0.000 0.977 134 N HN 0.721 nan 8.380 nan 0.000 0.462 135 D N -0.395 120.179 120.400 0.290 0.000 2.620 135 D HA 0.158 4.798 4.640 0.001 0.000 0.252 135 D C -0.708 175.785 176.300 0.323 0.000 1.207 135 D CA -0.736 53.277 54.000 0.021 0.000 0.884 135 D CB 0.377 41.165 40.800 -0.021 0.000 1.262 135 D HN 0.142 nan 8.370 nan 0.000 0.552 136 W N 3.178 124.620 121.300 0.238 0.000 2.506 136 W HA 0.394 5.055 4.660 0.001 0.000 0.394 136 W C 0.641 177.280 176.519 0.199 0.000 0.920 136 W CA -0.548 56.999 57.345 0.336 0.000 2.221 136 W CB -0.530 29.147 29.460 0.362 0.000 1.197 136 W HN 0.065 nan 8.180 nan 0.000 0.627 137 S N 0.695 116.377 115.700 -0.029 0.000 2.370 137 S HA -0.253 4.218 4.470 0.001 0.000 0.226 137 S C 1.616 176.244 174.600 0.047 0.000 1.033 137 S CA 1.833 59.986 58.200 -0.078 0.000 1.011 137 S CB -0.500 62.560 63.200 -0.233 0.000 0.852 137 S HN 0.418 nan 8.310 nan 0.000 0.457 138 H N 1.469 120.616 119.070 0.129 0.000 2.395 138 H HA 0.039 4.596 4.556 0.001 0.000 0.299 138 H C 1.743 177.150 175.328 0.131 0.000 1.070 138 H CA 1.163 57.280 56.048 0.115 0.000 1.356 138 H CB -0.632 29.200 29.762 0.118 0.000 1.401 138 H HN 0.331 nan 8.280 nan 0.000 0.524 139 D N 0.778 121.376 120.400 0.330 0.000 2.182 139 D HA -0.111 4.530 4.640 0.001 0.000 0.201 139 D C 2.352 178.701 176.300 0.081 0.000 0.986 139 D CA 0.381 54.496 54.000 0.192 0.000 0.847 139 D CB -0.303 40.654 40.800 0.261 0.000 0.942 139 D HN 0.293 nan 8.370 nan 0.000 0.467 140 L N 0.062 121.416 121.223 0.218 0.000 2.265 140 L HA -0.113 4.228 4.340 0.001 0.000 0.215 140 L C 2.046 178.953 176.870 0.062 0.000 1.117 140 L CA 0.624 55.568 54.840 0.173 0.000 0.782 140 L CB -0.122 42.067 42.059 0.217 0.000 0.914 140 L HN 0.050 nan 8.230 nan 0.000 0.441 141 L N -2.143 119.112 121.223 0.053 0.000 2.640 141 L HA 0.025 4.366 4.340 0.001 0.000 0.230 141 L C 2.151 178.985 176.870 -0.060 0.000 1.123 141 L CA -0.334 54.510 54.840 0.007 0.000 0.900 141 L CB 0.143 42.229 42.059 0.045 0.000 1.146 141 L HN -0.029 nan 8.230 nan 0.000 0.484 142 V N -0.303 119.553 119.914 -0.098 0.000 2.295 142 V HA -0.280 3.841 4.120 0.001 0.000 0.246 142 V C 2.546 178.455 176.094 -0.308 0.000 1.049 142 V CA 2.217 64.390 62.300 -0.211 0.000 1.024 142 V CB -0.272 31.360 31.823 -0.318 0.000 0.648 142 V HN 0.409 nan 8.190 nan 0.000 0.447 143 S N -0.808 114.711 115.700 -0.302 0.000 2.356 143 S HA -0.225 4.246 4.470 0.001 0.000 0.223 143 S C 2.117 176.540 174.600 -0.295 0.000 1.032 143 S CA 1.730 59.722 58.200 -0.346 0.000 1.005 143 S CB -0.379 62.634 63.200 -0.311 0.000 0.867 143 S HN 0.510 nan 8.310 nan 0.000 0.449 144 R N 1.218 121.595 120.500 -0.205 0.000 2.096 144 R HA -0.044 4.297 4.340 0.001 0.000 0.235 144 R C 2.079 178.288 176.300 -0.152 0.000 1.127 144 R CA 1.279 57.280 56.100 -0.165 0.000 0.968 144 R CB -0.056 30.179 30.300 -0.109 0.000 0.861 144 R HN 0.299 nan 8.270 nan 0.000 0.440 145 K N 0.072 120.386 120.400 -0.143 0.000 2.057 145 K HA -0.083 4.238 4.320 0.001 0.000 0.206 145 K C 2.092 178.602 176.600 -0.149 0.000 1.050 145 K CA 1.426 57.648 56.287 -0.107 0.000 0.935 145 K CB -0.100 32.360 32.500 -0.066 0.000 0.715 145 K HN 0.195 nan 8.250 nan 0.000 0.439 146 I N 1.310 121.710 120.570 -0.284 0.000 2.163 146 I HA -0.313 3.857 4.170 0.001 0.000 0.243 146 I C 2.204 178.132 176.117 -0.315 0.000 1.085 146 I CA 1.370 62.384 61.300 -0.477 0.000 1.347 146 I CB -0.280 37.210 38.000 -0.850 0.000 1.044 146 I HN 0.133 nan 8.210 nan 0.000 0.408 147 L N 0.328 121.390 121.223 -0.269 0.000 2.093 147 L HA -0.172 4.169 4.340 0.001 0.000 0.208 147 L C 2.835 179.658 176.870 -0.078 0.000 1.085 147 L CA 1.136 55.883 54.840 -0.154 0.000 0.755 147 L CB -0.731 41.202 42.059 -0.210 0.000 0.904 147 L HN 0.242 nan 8.230 nan 0.000 0.435 148 A N 0.251 123.019 122.820 -0.085 0.000 1.902 148 A HA -0.166 4.155 4.320 0.001 0.000 0.217 148 A C 2.268 179.852 177.584 0.001 0.000 1.181 148 A CA 1.345 53.356 52.037 -0.043 0.000 0.623 148 A CB -0.660 18.312 19.000 -0.047 0.000 0.818 148 A HN 0.336 nan 8.150 nan 0.000 0.443 149 L N -0.600 120.635 121.223 0.019 0.000 2.042 149 L HA -0.165 4.176 4.340 0.001 0.000 0.210 149 L C 2.231 179.176 176.870 0.126 0.000 1.076 149 L CA 1.318 56.213 54.840 0.092 0.000 0.749 149 L CB -0.336 41.829 42.059 0.177 0.000 0.893 149 L HN 0.347 nan 8.230 nan 0.000 0.432 150 E N 0.168 120.449 120.200 0.134 0.000 2.489 150 E HA -0.001 4.350 4.350 0.001 0.000 0.193 150 E C 0.162 176.819 176.600 0.095 0.000 1.057 150 E CA -0.019 56.476 56.400 0.160 0.000 0.866 150 E CB 0.242 30.077 29.700 0.225 0.000 0.916 150 E HN 0.314 nan 8.360 nan 0.000 0.500 151 R N 0.363 120.896 120.500 0.055 0.000 3.333 151 R HA -0.177 4.164 4.340 0.001 0.000 0.256 151 R C -0.317 175.999 176.300 0.026 0.000 1.010 151 R CA 0.386 56.502 56.100 0.026 0.000 0.680 151 R CB -2.198 28.119 30.300 0.028 0.000 1.102 151 R HN 0.166 nan 8.270 nan 0.000 0.440 152 I N 1.019 121.607 120.570 0.030 0.000 2.377 152 I HA 0.308 4.478 4.170 0.001 0.000 0.293 152 I C -1.786 174.302 176.117 -0.048 0.000 0.987 152 I CA -2.658 58.662 61.300 0.034 0.000 1.185 152 I CB 1.541 39.624 38.000 0.139 0.000 1.341 152 I HN -0.179 nan 8.210 nan 0.000 0.455 153 P HA 0.108 nan 4.420 nan 0.000 0.269 153 P C -0.948 176.192 177.300 -0.267 0.000 1.209 153 P CA -0.283 62.697 63.100 -0.199 0.000 0.776 153 P CB 0.488 32.042 31.700 -0.242 0.000 0.876 154 R N 2.370 122.667 120.500 -0.338 0.000 2.445 154 R HA 0.490 4.831 4.340 0.001 0.000 0.308 154 R C -1.235 174.800 176.300 -0.441 0.000 0.961 154 R CA -0.576 55.336 56.100 -0.313 0.000 0.862 154 R CB 0.463 30.621 30.300 -0.237 0.000 1.144 154 R HN 0.272 nan 8.270 nan 0.000 0.447 155 F N 3.009 122.809 119.950 -0.249 0.000 2.361 155 F HA 0.267 4.795 4.527 0.001 0.000 0.364 155 F C 0.502 176.208 175.800 -0.158 0.000 1.117 155 F CA -0.405 57.493 58.000 -0.170 0.000 1.071 155 F CB 1.782 40.695 39.000 -0.145 0.000 1.188 155 F HN 0.404 nan 8.300 nan 0.000 0.464 156 Q N 3.329 123.141 119.800 0.020 0.000 2.259 156 Q HA 0.193 4.534 4.340 0.001 0.000 0.249 156 Q C -1.160 174.833 176.000 -0.011 0.000 0.914 156 Q CA -0.447 55.339 55.803 -0.027 0.000 0.904 156 Q CB 0.805 29.521 28.738 -0.037 0.000 1.213 156 Q HN 0.573 nan 8.270 nan 0.000 0.428 157 H N 1.399 120.407 119.070 -0.104 0.000 2.538 157 H HA 0.313 4.870 4.556 0.001 0.000 0.353 157 H C -0.684 174.647 175.328 0.005 0.000 1.109 157 H CA -0.289 55.696 56.048 -0.105 0.000 1.192 157 H CB 1.701 31.326 29.762 -0.228 0.000 1.555 157 H HN 0.875 nan 8.280 nan 0.000 0.518 161 L N 5.481 126.567 121.223 -0.227 0.000 2.545 161 L HA 0.563 4.904 4.340 0.001 0.000 0.258 161 L C -1.558 175.089 176.870 -0.371 0.000 0.942 161 L CA -0.015 54.535 54.840 -0.483 0.000 0.855 161 L CB 2.409 43.811 42.059 -1.095 0.000 1.374 161 L HN 0.506 nan 8.230 nan 0.000 0.411 162 E N 1.621 121.634 120.200 -0.312 0.000 2.195 162 E HA 0.532 4.883 4.350 0.001 0.000 0.271 162 E C 0.709 177.149 176.600 -0.266 0.000 0.923 162 E CA 0.042 56.361 56.400 -0.135 0.000 0.790 162 E CB 1.733 31.496 29.700 0.106 0.000 1.155 162 E HN 0.700 nan 8.360 nan 0.000 0.402 163 G N 1.984 110.724 108.800 -0.100 0.000 2.462 163 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 163 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 163 G C 1.225 176.032 174.900 -0.155 0.000 1.121 163 G CA 0.638 45.694 45.100 -0.073 0.000 0.758 163 G HN 0.634 nan 8.290 nan 0.000 0.559 164 G N 0.402 109.085 108.800 -0.194 0.000 2.679 164 G HA2 0.039 4.000 3.960 0.001 0.000 0.212 164 G HA3 0.039 4.000 3.960 0.001 0.000 0.212 164 G C 1.835 176.339 174.900 -0.661 0.000 1.137 164 G CA 1.262 46.189 45.100 -0.288 0.000 0.787 164 G HN 0.653 nan 8.290 nan 0.000 0.534 165 S N -0.215 115.038 115.700 -0.746 0.000 2.548 165 S HA 0.334 4.805 4.470 0.001 0.000 0.215 165 S C 0.727 175.130 174.600 -0.329 0.000 0.976 165 S CA -0.408 57.462 58.200 -0.551 0.000 0.908 165 S CB -0.338 62.599 63.200 -0.438 0.000 0.781 165 S HN 0.470 nan 8.310 nan 0.000 0.519 166 I N -1.221 119.160 120.570 -0.315 0.000 2.647 166 I HA 0.676 4.847 4.170 0.001 0.000 0.295 166 I C -1.058 174.953 176.117 -0.177 0.000 1.078 166 I CA -0.970 60.211 61.300 -0.199 0.000 1.048 166 I CB 1.671 39.575 38.000 -0.160 0.000 1.239 166 I HN -0.076 nan 8.210 nan 0.000 0.421 167 H N 3.969 123.042 119.070 0.006 0.000 2.717 167 H HA 0.766 5.323 4.556 0.001 0.000 0.366 167 H C -1.054 174.397 175.328 0.204 0.000 1.132 167 H CA -0.562 55.546 56.048 0.099 0.000 1.180 167 H CB 2.709 32.515 29.762 0.072 0.000 1.678 167 H HN 0.689 nan 8.280 nan 0.000 0.537 168 V N 0.206 120.323 119.914 0.339 0.000 2.914 168 V HA 0.368 4.489 4.120 0.001 0.000 0.314 168 V C 0.415 176.381 176.094 -0.213 0.000 1.084 168 V CA -0.907 61.455 62.300 0.103 0.000 0.963 168 V CB 2.331 34.167 31.823 0.022 0.000 1.025 168 V HN 0.796 nan 8.190 nan 0.000 0.432 169 D N 0.600 120.639 120.400 -0.601 0.000 2.349 169 D HA 0.221 4.862 4.640 0.001 0.000 0.214 169 D C 1.416 177.575 176.300 -0.235 0.000 1.063 169 D CA 0.663 54.267 54.000 -0.661 0.000 0.847 169 D CB 0.356 40.557 40.800 -0.998 0.000 0.933 169 D HN 1.761 nan 8.370 nan 0.000 0.513 170 G N 0.582 109.282 108.800 -0.166 0.000 2.168 170 G HA2 -0.339 3.622 3.960 0.001 0.000 0.263 170 G HA3 -0.339 3.622 3.960 0.001 0.000 0.263 170 G C 0.499 175.388 174.900 -0.018 0.000 0.977 170 G CA 0.453 45.555 45.100 0.004 0.000 0.659 170 G HN 0.488 nan 8.290 nan 0.000 0.533 171 E N -0.959 119.191 120.200 -0.084 0.000 2.968 171 E HA 0.434 4.785 4.350 0.001 0.000 0.202 171 E C 1.415 177.947 176.600 -0.115 0.000 0.979 171 E CA 0.261 56.602 56.400 -0.098 0.000 1.192 171 E CB 0.511 30.176 29.700 -0.059 0.000 1.059 171 E HN 1.250 nan 8.360 nan 0.000 0.470 172 G N 1.106 109.833 108.800 -0.121 0.000 2.195 172 G HA2 -0.219 3.742 3.960 0.001 0.000 0.224 172 G HA3 -0.219 3.742 3.960 0.001 0.000 0.224 172 G C 0.444 175.252 174.900 -0.153 0.000 0.990 172 G CA 0.134 45.162 45.100 -0.120 0.000 0.639 172 G HN 0.216 nan 8.290 nan 0.000 0.514 173 T N 0.322 114.780 114.554 -0.160 0.000 2.859 173 T HA 0.563 4.914 4.350 0.001 0.000 0.281 173 T C -0.393 174.243 174.700 -0.107 0.000 1.005 173 T CA 0.127 62.147 62.100 -0.134 0.000 1.025 173 T CB 2.377 71.230 68.868 -0.024 0.000 0.977 173 T HN 0.800 nan 8.240 nan 0.000 0.458 174 C N 4.393 123.594 119.300 -0.165 0.000 2.396 174 C HA 0.789 5.250 4.460 0.001 0.000 0.321 174 C C -0.872 174.112 174.990 -0.010 0.000 1.233 174 C CA -0.874 58.086 59.018 -0.096 0.000 1.440 174 C CB -0.263 27.271 27.740 -0.344 0.000 2.110 174 C HN 0.875 nan 8.230 nan 0.000 0.473 175 L N 7.962 129.238 121.223 0.089 0.000 2.296 175 L HA 0.896 5.237 4.340 0.001 0.000 0.286 175 L C -0.280 176.522 176.870 -0.113 0.000 1.023 175 L CA 0.126 54.940 54.840 -0.042 0.000 0.812 175 L CB 1.624 43.604 42.059 -0.132 0.000 1.223 175 L HN 0.733 nan 8.230 nan 0.000 0.421 176 V N 0.654 120.423 119.914 -0.241 0.000 3.206 176 V HA 0.850 4.971 4.120 0.001 0.000 0.305 176 V C -0.412 175.591 176.094 -0.153 0.000 1.257 176 V CA -0.198 61.923 62.300 -0.298 0.000 1.057 176 V CB 1.685 33.117 31.823 -0.652 0.000 1.075 176 V HN 0.860 nan 8.190 nan 0.000 0.443 177 T N -2.271 112.267 114.554 -0.026 0.000 2.888 177 T HA 0.573 4.924 4.350 0.001 0.000 0.284 177 T C 0.463 175.351 174.700 0.312 0.000 1.017 177 T CA -0.180 62.000 62.100 0.135 0.000 1.022 177 T CB 2.080 71.000 68.868 0.088 0.000 1.013 177 T HN 0.814 nan 8.240 nan 0.000 0.465 178 E N 0.652 121.063 120.200 0.352 0.000 2.107 178 E HA -0.135 4.216 4.350 0.001 0.000 0.191 178 E C 1.865 178.537 176.600 0.120 0.000 0.982 178 E CA 0.803 57.355 56.400 0.254 0.000 0.809 178 E CB 0.034 29.793 29.700 0.099 0.000 0.756 178 E HN 0.909 nan 8.360 nan 0.000 0.459 179 E N 0.388 120.640 120.200 0.086 0.000 2.130 179 E HA -0.260 4.090 4.350 0.001 0.000 0.196 179 E C 2.019 178.638 176.600 0.032 0.000 0.998 179 E CA 1.366 57.789 56.400 0.038 0.000 0.806 179 E CB -0.041 29.674 29.700 0.025 0.000 0.738 179 E HN 0.262 nan 8.360 nan 0.000 0.459 180 C N -0.269 119.070 119.300 0.065 0.000 2.668 180 C HA 0.073 4.534 4.460 0.001 0.000 0.283 180 C C 2.389 177.407 174.990 0.046 0.000 1.317 180 C CA -0.027 59.028 59.018 0.062 0.000 1.696 180 C CB -0.938 26.877 27.740 0.125 0.000 2.138 180 C HN 0.455 nan 8.230 nan 0.000 0.520 181 L N 1.222 122.503 121.223 0.097 0.000 2.217 181 L HA 0.088 4.429 4.340 0.001 0.000 0.211 181 L C 1.881 178.784 176.870 0.055 0.000 1.107 181 L CA 1.581 56.472 54.840 0.085 0.000 0.783 181 L CB -1.033 41.146 42.059 0.199 0.000 0.919 181 L HN 0.480 nan 8.230 nan 0.000 0.442 182 L N -0.953 120.297 121.223 0.045 0.000 2.628 182 L HA 0.113 4.454 4.340 0.001 0.000 0.229 182 L C 0.915 177.754 176.870 -0.052 0.000 1.137 182 L CA -0.241 54.573 54.840 -0.043 0.000 0.909 182 L CB -0.290 41.703 42.059 -0.111 0.000 1.137 182 L HN 0.206 nan 8.230 nan 0.000 0.470 183 N N 2.329 121.004 118.700 -0.041 0.000 2.492 183 N HA -0.057 4.684 4.740 0.001 0.000 0.260 183 N C 1.105 176.567 175.510 -0.080 0.000 1.215 183 N CA 0.171 53.186 53.050 -0.058 0.000 0.923 183 N CB 1.166 39.618 38.487 -0.057 0.000 1.092 183 N HN 0.313 nan 8.380 nan 0.000 0.448 184 K N 1.869 122.221 120.400 -0.079 0.000 2.360 184 K HA -0.155 4.166 4.320 0.001 0.000 0.201 184 K C 0.756 177.287 176.600 -0.115 0.000 1.046 184 K CA 1.270 57.501 56.287 -0.094 0.000 0.945 184 K CB -0.147 32.309 32.500 -0.073 0.000 0.750 184 K HN 0.479 nan 8.250 nan 0.000 0.464 185 N N 0.380 119.014 118.700 -0.111 0.000 2.461 185 N HA -0.036 4.705 4.740 0.001 0.000 0.188 185 N C 0.986 176.397 175.510 -0.164 0.000 1.134 185 N CA 0.184 53.156 53.050 -0.131 0.000 0.878 185 N CB 0.272 38.684 38.487 -0.125 0.000 0.972 185 N HN 0.106 nan 8.380 nan 0.000 0.456 186 R N 0.521 120.929 120.500 -0.153 0.000 1.904 186 R HA 0.266 4.606 4.340 0.001 0.000 0.178 186 R C -0.086 176.117 176.300 -0.162 0.000 1.718 186 R CA 0.561 56.560 56.100 -0.167 0.000 1.331 186 R CB -0.897 29.319 30.300 -0.140 0.000 1.089 186 R HN 0.252 nan 8.270 nan 0.000 0.479 187 N N 1.983 120.597 118.700 -0.144 0.000 2.813 187 N HA 0.196 4.937 4.740 0.001 0.000 0.282 187 N C -2.091 173.328 175.510 -0.152 0.000 1.748 187 N CA -0.673 52.295 53.050 -0.137 0.000 0.860 187 N CB 1.491 39.919 38.487 -0.099 0.000 1.204 187 N HN 0.104 nan 8.380 nan 0.000 0.490 188 P HA -0.138 nan 4.420 nan 0.000 0.225 188 P C -0.126 177.097 177.300 -0.129 0.000 1.148 188 P CA 1.312 64.274 63.100 -0.230 0.000 0.779 188 P CB 0.301 31.804 31.700 -0.328 0.000 0.780 192 K N 0.563 120.863 120.400 -0.167 0.000 2.074 192 K HA -0.187 4.134 4.320 0.001 0.000 0.209 192 K C 1.387 177.885 176.600 -0.171 0.000 1.048 192 K CA 2.395 58.526 56.287 -0.259 0.000 0.926 192 K CB -0.391 31.840 32.500 -0.448 0.000 0.713 192 K HN 0.607 nan 8.250 nan 0.000 0.444 193 E N 0.665 120.789 120.200 -0.125 0.000 2.106 193 E HA -0.166 4.185 4.350 0.001 0.000 0.192 193 E C 2.083 178.662 176.600 -0.034 0.000 0.984 193 E CA 1.322 57.678 56.400 -0.074 0.000 0.806 193 E CB -0.052 29.620 29.700 -0.046 0.000 0.750 193 E HN 0.409 nan 8.360 nan 0.000 0.458 194 Q N -0.103 119.684 119.800 -0.022 0.000 2.119 194 Q HA -0.066 4.274 4.340 0.001 0.000 0.201 194 Q C 2.228 178.240 176.000 0.020 0.000 0.972 194 Q CA 0.976 56.788 55.803 0.015 0.000 0.847 194 Q CB -0.118 28.633 28.738 0.021 0.000 0.903 194 Q HN 0.319 nan 8.270 nan 0.000 0.433 195 I N 0.887 121.451 120.570 -0.011 0.000 2.179 195 I HA -0.286 3.885 4.170 0.001 0.000 0.242 195 I C 2.115 178.220 176.117 -0.020 0.000 1.088 195 I CA 1.303 62.598 61.300 -0.008 0.000 1.357 195 I CB -0.230 37.779 38.000 0.016 0.000 1.051 195 I HN 0.229 nan 8.210 nan 0.000 0.409 196 E N 0.355 120.485 120.200 -0.117 0.000 2.058 196 E HA -0.317 4.034 4.350 0.001 0.000 0.194 196 E C 2.032 178.666 176.600 0.056 0.000 0.997 196 E CA 1.661 57.860 56.400 -0.334 0.000 0.801 196 E CB -0.136 29.250 29.700 -0.524 0.000 0.746 196 E HN 0.369 nan 8.360 nan 0.000 0.450 197 E N 1.079 121.330 120.200 0.084 0.000 2.110 197 E HA -0.209 4.142 4.350 0.001 0.000 0.193 197 E C 1.817 178.555 176.600 0.229 0.000 0.988 197 E CA 1.217 57.714 56.400 0.162 0.000 0.804 197 E CB 0.041 29.815 29.700 0.122 0.000 0.745 197 E HN 0.113 nan 8.360 nan 0.000 0.458 198 E N 0.275 120.606 120.200 0.218 0.000 2.072 198 E HA -0.119 4.232 4.350 0.001 0.000 0.191 198 E C 2.271 179.103 176.600 0.387 0.000 0.985 198 E CA 0.912 57.502 56.400 0.318 0.000 0.801 198 E CB -0.354 29.463 29.700 0.195 0.000 0.750 198 E HN 0.390 nan 8.360 nan 0.000 0.452 199 L N 0.690 122.097 121.223 0.307 0.000 2.141 199 L HA -0.159 4.182 4.340 0.001 0.000 0.209 199 L C 2.384 179.496 176.870 0.404 0.000 1.094 199 L CA 1.096 56.163 54.840 0.379 0.000 0.763 199 L CB -0.340 41.951 42.059 0.387 0.000 0.908 199 L HN 0.069 nan 8.230 nan 0.000 0.437 200 K N 0.431 121.081 120.400 0.416 0.000 2.026 200 K HA -0.184 4.136 4.320 0.001 0.000 0.208 200 K C 2.136 178.869 176.600 0.223 0.000 1.048 200 K CA 1.382 57.845 56.287 0.293 0.000 0.929 200 K CB -0.111 32.559 32.500 0.283 0.000 0.713 200 K HN 0.267 nan 8.250 nan 0.000 0.439 201 K N -0.330 120.223 120.400 0.255 0.000 2.097 201 K HA -0.136 4.185 4.320 0.001 0.000 0.205 201 K C 1.959 178.577 176.600 0.031 0.000 1.050 201 K CA 1.455 57.838 56.287 0.159 0.000 0.938 201 K CB -0.038 32.596 32.500 0.223 0.000 0.718 201 K HN 0.209 nan 8.250 nan 0.000 0.442 202 Y N 0.021 120.402 120.300 0.135 0.000 2.441 202 Y HA 0.084 4.635 4.550 0.002 0.000 0.288 202 Y C 1.770 177.720 175.900 0.084 0.000 1.118 202 Y CA 0.413 58.557 58.100 0.074 0.000 1.215 202 Y CB 0.416 38.992 38.460 0.194 0.000 1.118 202 Y HN -0.118 nan 8.280 nan 0.000 0.547 203 L N -1.481 119.916 121.223 0.289 0.000 2.585 203 L HA 0.310 4.651 4.340 0.001 0.000 0.226 203 L C 1.353 178.330 176.870 0.177 0.000 1.113 203 L CA 0.572 55.543 54.840 0.218 0.000 0.876 203 L CB -0.198 41.992 42.059 0.218 0.000 1.072 203 L HN 0.331 nan 8.230 nan 0.000 0.468 204 G N 1.752 110.643 108.800 0.151 0.000 2.221 204 G HA2 -0.236 3.725 3.960 0.001 0.000 0.265 204 G HA3 -0.236 3.725 3.960 0.001 0.000 0.265 204 G C 0.182 175.117 174.900 0.060 0.000 1.041 204 G CA 0.361 45.534 45.100 0.123 0.000 0.807 204 G HN 0.266 nan 8.290 nan 0.000 0.502 205 V N -3.975 115.957 119.914 0.030 0.000 2.966 205 V HA 0.893 5.013 4.120 0.001 0.000 0.317 205 V C 0.725 176.770 176.094 -0.082 0.000 1.070 205 V CA -0.220 62.026 62.300 -0.089 0.000 1.008 205 V CB 1.858 33.537 31.823 -0.240 0.000 1.070 205 V HN 0.133 nan 8.190 nan 0.000 0.457 206 Q N 1.135 120.851 119.800 -0.140 0.000 2.342 206 Q HA 0.336 4.677 4.340 0.001 0.000 0.261 206 Q C 0.553 176.517 176.000 -0.060 0.000 0.841 206 Q CA 0.734 56.508 55.803 -0.049 0.000 0.969 206 Q CB 0.995 29.719 28.738 -0.023 0.000 1.136 206 Q HN 1.086 nan 8.270 nan 0.000 0.528 207 S N -1.028 114.532 115.700 -0.234 0.000 2.588 207 S HA 0.784 5.254 4.470 0.001 0.000 0.275 207 S C -1.108 173.233 174.600 -0.432 0.000 1.130 207 S CA -0.848 57.272 58.200 -0.133 0.000 0.855 207 S CB 1.243 64.446 63.200 0.006 0.000 1.116 207 S HN 0.026 nan 8.310 nan 0.000 0.472 208 F N 0.355 120.351 119.950 0.076 0.000 2.540 208 F HA 0.604 5.131 4.527 0.001 0.000 0.317 208 F C -0.347 175.461 175.800 0.014 0.000 1.104 208 F CA -0.911 57.081 58.000 -0.014 0.000 0.913 208 F CB 1.770 40.761 39.000 -0.015 0.000 1.170 208 F HN 0.482 nan 8.300 nan 0.000 0.450 209 I N 2.426 123.035 120.570 0.065 0.000 2.354 209 I HA 0.205 4.376 4.170 0.001 0.000 0.286 209 I C -1.372 174.735 176.117 -0.016 0.000 1.007 209 I CA -0.491 60.855 61.300 0.078 0.000 1.167 209 I CB 0.929 38.957 38.000 0.046 0.000 1.320 209 I HN 0.559 nan 8.210 nan 0.000 0.458 210 W N 7.483 128.845 121.300 0.104 0.000 2.311 210 W HA 0.477 5.137 4.660 0.001 0.000 0.317 210 W C -0.393 176.147 176.519 0.035 0.000 1.065 210 W CA -0.384 57.000 57.345 0.065 0.000 1.364 210 W CB 0.767 30.253 29.460 0.043 0.000 1.233 210 W HN 0.218 nan 8.180 nan 0.000 0.409 211 L N 6.386 127.725 121.223 0.194 0.000 2.326 211 L HA 0.218 4.558 4.340 0.001 0.000 0.278 211 L C -1.295 175.667 176.870 0.154 0.000 1.092 211 L CA -1.777 53.142 54.840 0.131 0.000 0.810 211 L CB 1.106 43.202 42.059 0.062 0.000 1.153 211 L HN 0.169 nan 8.230 nan 0.000 0.439 212 P HA -0.058 nan 4.420 nan 0.000 0.216 212 P C -0.174 177.166 177.300 0.067 0.000 1.153 212 P CA 1.370 64.519 63.100 0.082 0.000 0.848 212 P CB 0.309 32.034 31.700 0.041 0.000 0.787 213 R N -1.424 119.105 120.500 0.050 0.000 2.771 213 R HA 0.592 4.933 4.340 0.001 0.000 0.274 213 R C 0.370 176.688 176.300 0.030 0.000 0.987 213 R CA -0.717 55.403 56.100 0.034 0.000 0.908 213 R CB 1.928 32.239 30.300 0.019 0.000 1.213 213 R HN -0.003 nan 8.270 nan 0.000 0.468 214 G N 1.044 109.857 108.800 0.023 0.000 2.574 214 G HA2 0.335 4.296 3.960 0.001 0.000 0.248 214 G HA3 0.335 4.296 3.960 0.001 0.000 0.248 214 G C -0.837 174.066 174.900 0.005 0.000 1.422 214 G CA -0.599 44.510 45.100 0.015 0.000 1.051 214 G HN 0.340 nan 8.290 nan 0.000 0.560 215 L N -0.448 120.770 121.223 -0.009 0.000 2.456 215 L HA 0.284 4.625 4.340 0.001 0.000 0.272 215 L C 0.010 176.875 176.870 -0.008 0.000 1.189 215 L CA -0.505 54.330 54.840 -0.009 0.000 0.846 215 L CB 0.501 42.538 42.059 -0.037 0.000 1.111 215 L HN 0.468 nan 8.230 nan 0.000 0.475 216 Y N 4.606 124.852 120.300 -0.090 0.000 2.620 216 Y HA 0.369 4.920 4.550 0.001 0.000 0.330 216 Y C 1.247 177.080 175.900 -0.113 0.000 1.186 216 Y CA 1.185 59.230 58.100 -0.092 0.000 1.467 216 Y CB 0.556 38.965 38.460 -0.085 0.000 1.262 216 Y HN 0.838 nan 8.280 nan 0.000 0.550 217 G N 4.014 112.341 108.800 -0.788 0.000 2.213 217 G HA2 -0.275 3.685 3.960 0.001 0.000 0.226 217 G HA3 -0.275 3.685 3.960 0.001 0.000 0.226 217 G C 0.411 175.081 174.900 -0.383 0.000 0.992 217 G CA 0.159 44.893 45.100 -0.610 0.000 0.632 217 G HN 0.621 nan 8.290 nan 0.000 0.511 218 D N 0.657 120.873 120.400 -0.307 0.000 2.561 218 D HA 0.313 4.953 4.640 0.001 0.000 0.232 218 D C 1.697 177.840 176.300 -0.261 0.000 1.198 218 D CA 0.172 54.007 54.000 -0.275 0.000 0.826 218 D CB 0.328 40.997 40.800 -0.217 0.000 0.992 218 D HN 0.495 nan 8.370 nan 0.000 0.490 219 E N 0.362 120.408 120.200 -0.256 0.000 2.110 219 E HA -0.163 4.188 4.350 0.001 0.000 0.193 219 E C 1.135 177.607 176.600 -0.213 0.000 0.988 219 E CA 1.359 57.636 56.400 -0.204 0.000 0.804 219 E CB 0.215 29.802 29.700 -0.187 0.000 0.745 219 E HN 0.142 nan 8.360 nan 0.000 0.458 220 D N -0.825 119.420 120.400 -0.259 0.000 2.178 220 D HA -0.108 4.532 4.640 0.001 0.000 0.202 220 D C 1.651 177.763 176.300 -0.314 0.000 0.974 220 D CA 1.886 55.725 54.000 -0.268 0.000 0.841 220 D CB -0.315 40.308 40.800 -0.296 0.000 0.953 220 D HN 0.420 nan 8.370 nan 0.000 0.478 221 T N -2.827 111.478 114.554 -0.414 0.000 3.069 221 T HA 0.105 4.455 4.350 0.001 0.000 0.252 221 T C 0.265 174.778 174.700 -0.310 0.000 1.053 221 T CA -0.212 61.600 62.100 -0.480 0.000 0.964 221 T CB -0.198 68.130 68.868 -0.900 0.000 1.005 221 T HN 0.018 nan 8.240 nan 0.000 0.532 222 N N 1.099 119.666 118.700 -0.222 0.000 2.783 222 N HA -0.081 4.660 4.740 0.001 0.000 0.247 222 N C 0.610 176.073 175.510 -0.079 0.000 1.089 222 N CA 0.509 53.485 53.050 -0.124 0.000 0.690 222 N CB -1.679 36.761 38.487 -0.078 0.000 0.991 222 N HN 0.933 nan 8.380 nan 0.000 0.552 223 G N -0.253 108.477 108.800 -0.117 0.000 2.291 223 G HA2 -0.350 3.611 3.960 0.001 0.000 0.271 223 G HA3 -0.350 3.611 3.960 0.001 0.000 0.271 223 G C -0.214 174.720 174.900 0.057 0.000 1.099 223 G CA 0.085 45.160 45.100 -0.043 0.000 0.919 223 G HN 0.818 nan 8.290 nan 0.000 0.496 224 H N -1.241 117.792 119.070 -0.062 0.000 3.115 224 H HA 0.064 4.621 4.556 0.001 0.000 0.324 224 H C 1.872 177.178 175.328 -0.037 0.000 1.007 224 H CA 0.015 56.036 56.048 -0.046 0.000 1.385 224 H CB 0.812 30.549 29.762 -0.041 0.000 1.351 224 H HN 0.250 nan 8.280 nan 0.000 0.592 225 I N 2.862 123.460 120.570 0.047 0.000 2.264 225 I HA -0.294 3.877 4.170 0.001 0.000 0.248 225 I C 2.117 178.265 176.117 0.052 0.000 1.111 225 I CA 1.696 63.009 61.300 0.021 0.000 1.382 225 I CB -0.357 37.629 38.000 -0.023 0.000 1.060 225 I HN 0.768 nan 8.210 nan 0.000 0.418 226 D N -0.781 119.622 120.400 0.004 0.000 2.378 226 D HA -0.122 4.519 4.640 0.001 0.000 0.222 226 D C 0.902 177.233 176.300 0.051 0.000 0.980 226 D CA 0.416 54.422 54.000 0.010 0.000 0.907 226 D CB -0.638 40.122 40.800 -0.067 0.000 0.899 226 D HN 0.339 nan 8.370 nan 0.000 0.527 230 C N 2.960 122.141 119.300 -0.198 0.000 3.236 230 C HA 0.872 5.333 4.460 0.001 0.000 0.312 230 C C -0.766 174.042 174.990 -0.304 0.000 1.374 230 C CA -0.863 57.885 59.018 -0.449 0.000 1.455 230 C CB 0.729 28.102 27.740 -0.612 0.000 1.834 230 C HN 0.840 nan 8.230 nan 0.000 0.460 231 F N 1.160 121.043 119.950 -0.111 0.000 2.443 231 F HA 0.521 5.049 4.527 0.001 0.000 0.353 231 F C 1.401 177.381 175.800 0.299 0.000 1.101 231 F CA 0.472 58.560 58.000 0.147 0.000 1.226 231 F CB 1.084 40.286 39.000 0.336 0.000 1.140 231 F HN 0.942 nan 8.300 nan 0.000 0.557 232 A N 4.035 127.050 122.820 0.325 0.000 2.030 232 A HA 0.226 4.547 4.320 0.001 0.000 0.215 232 A C 0.600 178.052 177.584 -0.220 0.000 1.164 232 A CA 0.626 52.715 52.037 0.087 0.000 0.697 232 A CB -0.075 18.785 19.000 -0.233 0.000 0.827 232 A HN 0.827 nan 8.150 nan 0.000 0.457 233 R N -3.238 117.093 120.500 -0.282 0.000 2.829 233 R HA 0.318 4.659 4.340 0.001 0.000 0.283 233 R C -3.597 172.585 176.300 -0.196 0.000 1.013 233 R CA -1.564 54.068 56.100 -0.779 0.000 0.848 233 R CB -0.257 29.695 30.300 -0.580 0.000 1.291 233 R HN -0.182 nan 8.270 nan 0.000 0.496 234 P HA 0.086 nan 4.420 nan 0.000 0.265 234 P C 0.580 177.891 177.300 0.018 0.000 1.193 234 P CA 1.799 64.896 63.100 -0.005 0.000 0.765 234 P CB 0.709 32.415 31.700 0.009 0.000 0.823 235 G N 1.077 109.937 108.800 0.100 0.000 2.176 235 G HA2 -0.184 3.776 3.960 0.001 0.000 0.253 235 G HA3 -0.184 3.776 3.960 0.001 0.000 0.253 235 G C -0.113 174.861 174.900 0.123 0.000 0.979 235 G CA 0.030 45.195 45.100 0.109 0.000 0.641 235 G HN 0.558 nan 8.290 nan 0.000 0.530 236 V N 0.664 120.680 119.914 0.171 0.000 2.686 236 V HA 0.750 4.871 4.120 0.001 0.000 0.306 236 V C 0.260 176.427 176.094 0.122 0.000 1.065 236 V CA -0.339 62.008 62.300 0.079 0.000 0.894 236 V CB 1.972 33.781 31.823 -0.024 0.000 1.004 236 V HN 1.238 nan 8.190 nan 0.000 0.424 237 V N 2.808 122.730 119.914 0.012 0.000 2.864 237 V HA 0.770 4.891 4.120 0.001 0.000 0.314 237 V C -0.836 175.240 176.094 -0.030 0.000 1.073 237 V CA -0.956 61.308 62.300 -0.060 0.000 0.956 237 V CB 2.058 33.759 31.823 -0.203 0.000 1.023 237 V HN 0.662 nan 8.190 nan 0.000 0.435 238 L N 3.721 124.949 121.223 0.009 0.000 2.282 238 L HA 0.635 4.975 4.340 0.001 0.000 0.288 238 L C -0.626 176.277 176.870 0.055 0.000 1.033 238 L CA -0.455 54.424 54.840 0.065 0.000 0.807 238 L CB 1.545 43.721 42.059 0.195 0.000 1.209 238 L HN 0.663 nan 8.230 nan 0.000 0.423 239 L N 2.524 123.785 121.223 0.063 0.000 2.356 239 L HA 0.487 4.828 4.340 0.001 0.000 0.277 239 L C -0.077 176.889 176.870 0.160 0.000 0.996 239 L CA 0.047 54.940 54.840 0.088 0.000 0.822 239 L CB 1.966 44.071 42.059 0.076 0.000 1.256 239 L HN 0.489 nan 8.230 nan 0.000 0.413 240 S N 5.163 120.955 115.700 0.153 0.000 2.544 240 S HA 0.179 4.649 4.470 0.001 0.000 0.290 240 S C -0.884 173.823 174.600 0.178 0.000 1.276 240 S CA -0.035 58.261 58.200 0.161 0.000 1.075 240 S CB -0.052 63.206 63.200 0.097 0.000 0.849 240 S HN 0.637 nan 8.310 nan 0.000 0.494 241 W N 1.934 123.165 121.300 -0.116 0.000 3.127 241 W HA 0.476 5.136 4.660 0.001 0.000 0.330 241 W C -0.833 175.510 176.519 -0.292 0.000 1.187 241 W CA -0.501 56.674 57.345 -0.284 0.000 1.198 241 W CB 2.164 31.303 29.460 -0.534 0.000 1.408 241 W HN 0.563 nan 8.180 nan 0.000 0.529 242 T N 2.469 116.469 114.554 -0.922 0.000 2.916 242 T HA 0.199 4.550 4.350 0.001 0.000 0.305 242 T C -0.154 174.286 174.700 -0.433 0.000 1.119 242 T CA -0.330 61.523 62.100 -0.412 0.000 1.008 242 T CB 1.550 70.331 68.868 -0.145 0.000 1.129 242 T HN 0.411 nan 8.240 nan 0.000 0.480 243 D N 1.555 122.016 120.400 0.101 0.000 2.339 243 D HA 0.098 4.739 4.640 0.001 0.000 0.217 243 D C -0.028 176.260 176.300 -0.020 0.000 1.050 243 D CA 0.120 54.245 54.000 0.210 0.000 0.856 243 D CB 0.368 41.394 40.800 0.376 0.000 0.922 243 D HN 0.511 nan 8.370 nan 0.000 0.518 244 D N 1.428 121.796 120.400 -0.053 0.000 2.352 244 D HA 0.013 4.654 4.640 0.001 0.000 0.245 244 D C 0.895 177.007 176.300 -0.314 0.000 1.224 244 D CA 0.034 53.952 54.000 -0.137 0.000 0.879 244 D CB 0.667 41.437 40.800 -0.050 0.000 1.057 244 D HN 0.039 nan 8.370 nan 0.000 0.491 245 E N 1.308 121.188 120.200 -0.534 0.000 2.478 245 E HA -0.098 4.252 4.350 0.001 0.000 0.198 245 E C 1.468 177.883 176.600 -0.308 0.000 1.046 245 E CA 0.680 56.648 56.400 -0.720 0.000 0.870 245 E CB 0.130 29.383 29.700 -0.746 0.000 0.818 245 E HN 0.558 nan 8.360 nan 0.000 0.527 246 T N -1.374 113.061 114.554 -0.198 0.000 3.100 246 T HA -0.058 4.293 4.350 0.001 0.000 0.253 246 T C 0.625 175.257 174.700 -0.113 0.000 1.118 246 T CA -0.134 61.892 62.100 -0.125 0.000 1.058 246 T CB 0.141 68.957 68.868 -0.087 0.000 0.953 246 T HN -0.145 nan 8.240 nan 0.000 0.515 247 D N 2.301 122.630 120.400 -0.118 0.000 2.277 247 D HA 0.259 4.899 4.640 0.001 0.000 0.249 247 D C -1.720 174.454 176.300 -0.209 0.000 1.134 247 D CA -2.510 51.410 54.000 -0.134 0.000 0.863 247 D CB 1.951 42.696 40.800 -0.093 0.000 1.143 247 D HN -0.036 nan 8.370 nan 0.000 0.458 248 P HA -0.170 nan 4.420 nan 0.000 0.220 248 P C 1.059 178.093 177.300 -0.443 0.000 1.144 248 P CA 0.971 63.723 63.100 -0.580 0.000 0.800 248 P CB 0.325 31.244 31.700 -1.300 0.000 0.772 249 Q N -1.055 118.543 119.800 -0.337 0.000 2.170 249 Q HA -0.218 4.123 4.340 0.001 0.000 0.203 249 Q C 1.977 177.867 176.000 -0.185 0.000 0.976 249 Q CA 1.536 57.246 55.803 -0.154 0.000 0.858 249 Q CB -1.356 27.330 28.738 -0.087 0.000 0.907 249 Q HN 0.290 nan 8.270 nan 0.000 0.433 250 Y N 1.525 121.646 120.300 -0.298 0.000 2.128 250 Y HA -0.291 4.260 4.550 0.001 0.000 0.284 250 Y C 1.951 177.673 175.900 -0.296 0.000 1.154 250 Y CA 2.519 60.403 58.100 -0.359 0.000 1.149 250 Y CB -0.224 38.062 38.460 -0.290 0.000 0.976 250 Y HN 0.466 nan 8.280 nan 0.000 0.505 251 E N -0.207 119.873 120.200 -0.201 0.000 2.153 251 E HA -0.221 4.130 4.350 0.001 0.000 0.194 251 E C 2.143 178.606 176.600 -0.229 0.000 0.988 251 E CA 1.275 57.543 56.400 -0.219 0.000 0.811 251 E CB -0.384 29.274 29.700 -0.070 0.000 0.746 251 E HN 0.486 nan 8.360 nan 0.000 0.466 252 R N 0.852 121.238 120.500 -0.191 0.000 2.062 252 R HA 0.012 4.352 4.340 0.001 0.000 0.229 252 R C 2.631 178.834 176.300 -0.162 0.000 1.128 252 R CA 1.483 57.507 56.100 -0.126 0.000 0.960 252 R CB -0.175 30.085 30.300 -0.067 0.000 0.855 252 R HN 0.083 nan 8.270 nan 0.000 0.432 253 S N 0.319 115.850 115.700 -0.282 0.000 2.356 253 S HA -0.116 4.355 4.470 0.001 0.000 0.223 253 S C 2.078 176.562 174.600 -0.194 0.000 1.032 253 S CA 1.286 59.315 58.200 -0.285 0.000 1.005 253 S CB -0.159 62.642 63.200 -0.665 0.000 0.867 253 S HN 0.066 nan 8.310 nan 0.000 0.449 254 V N 1.709 121.361 119.914 -0.437 0.000 2.343 254 V HA -0.184 3.937 4.120 0.001 0.000 0.247 254 V C 2.480 178.532 176.094 -0.071 0.000 1.051 254 V CA 1.987 64.147 62.300 -0.235 0.000 1.036 254 V CB -0.590 30.948 31.823 -0.475 0.000 0.654 254 V HN 0.553 nan 8.190 nan 0.000 0.451 255 E N 0.312 120.455 120.200 -0.095 0.000 2.077 255 E HA -0.229 4.122 4.350 0.001 0.000 0.193 255 E C 2.210 178.812 176.600 0.003 0.000 0.989 255 E CA 1.429 57.808 56.400 -0.036 0.000 0.800 255 E CB -0.217 29.459 29.700 -0.040 0.000 0.746 255 E HN 0.560 nan 8.360 nan 0.000 0.452 256 A N 1.083 123.908 122.820 0.008 0.000 1.898 256 A HA -0.147 4.173 4.320 0.001 0.000 0.216 256 A C 2.146 179.761 177.584 0.051 0.000 1.181 256 A CA 1.239 53.297 52.037 0.035 0.000 0.620 256 A CB -0.665 18.356 19.000 0.036 0.000 0.819 256 A HN 0.394 nan 8.150 nan 0.000 0.442 257 L N -0.154 121.122 121.223 0.089 0.000 2.079 257 L HA -0.116 4.225 4.340 0.001 0.000 0.210 257 L C 2.569 179.463 176.870 0.041 0.000 1.081 257 L CA 2.513 57.400 54.840 0.077 0.000 0.752 257 L CB -0.732 41.411 42.059 0.140 0.000 0.896 257 L HN 0.350 nan 8.230 nan 0.000 0.433 258 S N -1.468 114.257 115.700 0.042 0.000 2.356 258 S HA -0.155 4.316 4.470 0.001 0.000 0.223 258 S C 1.971 176.590 174.600 0.032 0.000 1.032 258 S CA 1.514 59.732 58.200 0.031 0.000 1.005 258 S CB -0.403 62.812 63.200 0.025 0.000 0.867 258 S HN 0.316 nan 8.310 nan 0.000 0.449 259 V N 2.165 122.101 119.914 0.038 0.000 2.255 259 V HA -0.173 3.947 4.120 0.001 0.000 0.247 259 V C 2.428 178.548 176.094 0.044 0.000 1.051 259 V CA 2.011 64.341 62.300 0.049 0.000 1.018 259 V CB -0.760 31.102 31.823 0.065 0.000 0.641 259 V HN 0.469 nan 8.190 nan 0.000 0.445 260 L N -0.170 121.072 121.223 0.031 0.000 2.083 260 L HA -0.160 4.180 4.340 0.001 0.000 0.209 260 L C 2.537 179.417 176.870 0.017 0.000 1.083 260 L CA 1.615 56.465 54.840 0.018 0.000 0.752 260 L CB -0.588 41.468 42.059 -0.004 0.000 0.899 260 L HN 0.272 nan 8.230 nan 0.000 0.433 261 S N -0.341 115.367 115.700 0.014 0.000 2.474 261 S HA -0.062 4.409 4.470 0.001 0.000 0.235 261 S C 1.296 175.907 174.600 0.018 0.000 0.997 261 S CA 0.812 59.017 58.200 0.009 0.000 0.949 261 S CB -0.182 63.021 63.200 0.005 0.000 0.766 261 S HN 0.445 nan 8.310 nan 0.000 0.517 262 N N 0.947 119.664 118.700 0.028 0.000 2.234 262 N HA 0.207 4.948 4.740 0.001 0.000 0.227 262 N C -0.801 174.736 175.510 0.045 0.000 1.151 262 N CA 0.069 53.139 53.050 0.034 0.000 0.865 262 N CB 0.886 39.394 38.487 0.036 0.000 1.066 262 N HN 0.095 nan 8.380 nan 0.000 0.515 263 S N 0.809 116.537 115.700 0.048 0.000 2.525 263 S HA 0.549 5.019 4.470 0.001 0.000 0.290 263 S C 0.174 174.809 174.600 0.058 0.000 1.152 263 S CA -0.414 57.823 58.200 0.062 0.000 1.072 263 S CB 1.624 64.864 63.200 0.067 0.000 1.027 263 S HN 0.072 nan 8.310 nan 0.000 0.500 264 I N 3.107 123.716 120.570 0.065 0.000 2.436 264 I HA 0.283 4.454 4.170 0.001 0.000 0.289 264 I C -0.223 175.933 176.117 0.066 0.000 1.010 264 I CA -0.926 60.408 61.300 0.057 0.000 1.098 264 I CB 1.779 39.807 38.000 0.046 0.000 1.266 264 I HN 0.604 nan 8.210 nan 0.000 0.434 265 D N 5.408 125.847 120.400 0.065 0.000 2.414 265 D HA 0.186 4.827 4.640 0.001 0.000 0.259 265 D C 1.112 177.429 176.300 0.029 0.000 1.269 265 D CA -0.408 53.630 54.000 0.063 0.000 1.028 265 D CB 0.854 41.702 40.800 0.079 0.000 1.093 265 D HN 0.513 nan 8.370 nan 0.000 0.545 266 A N -0.397 122.424 122.820 0.003 0.000 2.015 266 A HA -0.119 4.202 4.320 0.001 0.000 0.219 266 A C 2.065 179.642 177.584 -0.012 0.000 1.163 266 A CA 0.930 52.959 52.037 -0.015 0.000 0.646 266 A CB -0.489 18.481 19.000 -0.049 0.000 0.806 266 A HN 0.536 nan 8.150 nan 0.000 0.448 267 R N -1.602 118.890 120.500 -0.013 0.000 2.317 267 R HA 0.227 4.568 4.340 0.001 0.000 0.208 267 R C 1.090 177.390 176.300 -0.001 0.000 0.914 267 R CA 0.529 56.622 56.100 -0.012 0.000 1.060 267 R CB 0.110 30.398 30.300 -0.019 0.000 1.015 267 R HN 0.644 nan 8.270 nan 0.000 0.498 268 G N 1.516 110.321 108.800 0.009 0.000 2.144 268 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 268 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 268 G C -0.098 174.811 174.900 0.016 0.000 0.988 268 G CA -0.452 44.657 45.100 0.014 0.000 0.659 268 G HN 0.226 nan 8.290 nan 0.000 0.522 269 R N 0.532 121.043 120.500 0.019 0.000 2.357 269 R HA 0.460 4.801 4.340 0.001 0.000 0.296 269 R C 0.353 176.671 176.300 0.030 0.000 1.052 269 R CA -0.461 55.651 56.100 0.020 0.000 0.988 269 R CB 0.837 31.149 30.300 0.020 0.000 1.025 269 R HN 0.186 nan 8.270 nan 0.000 0.469 270 K N 2.743 123.157 120.400 0.023 0.000 2.368 270 K HA 0.139 4.459 4.320 0.001 0.000 0.282 270 K C 0.196 176.813 176.600 0.029 0.000 1.035 270 K CA -0.285 56.018 56.287 0.026 0.000 0.973 270 K CB 0.604 33.114 32.500 0.016 0.000 0.957 270 K HN 0.279 nan 8.250 nan 0.000 0.474 271 I N 3.194 123.788 120.570 0.040 0.000 2.618 271 I HA -0.053 4.118 4.170 0.001 0.000 0.284 271 I C 0.663 176.789 176.117 0.014 0.000 1.146 271 I CA 0.465 61.792 61.300 0.045 0.000 1.425 271 I CB 0.646 38.677 38.000 0.052 0.000 1.383 271 I HN 0.665 nan 8.210 nan 0.000 0.562 272 Q N 5.478 125.282 119.800 0.007 0.000 2.256 272 Q HA 0.508 4.848 4.340 0.001 0.000 0.257 272 Q C -1.565 174.414 176.000 -0.034 0.000 0.936 272 Q CA -0.604 55.186 55.803 -0.021 0.000 0.903 272 Q CB 1.888 30.608 28.738 -0.029 0.000 1.263 272 Q HN 0.474 nan 8.270 nan 0.000 0.440 273 V N 5.622 125.501 119.914 -0.059 0.000 2.448 273 V HA 0.441 4.561 4.120 0.001 0.000 0.295 273 V C -0.263 175.770 176.094 -0.101 0.000 1.025 273 V CA -0.634 61.619 62.300 -0.080 0.000 0.859 273 V CB 1.530 33.294 31.823 -0.098 0.000 0.988 273 V HN 0.721 nan 8.190 nan 0.000 0.431 274 I N 4.493 125.013 120.570 -0.083 0.000 2.339 274 I HA 0.397 4.568 4.170 0.001 0.000 0.290 274 I C 0.229 176.304 176.117 -0.069 0.000 0.994 274 I CA -0.568 60.684 61.300 -0.080 0.000 1.191 274 I CB 1.370 39.333 38.000 -0.062 0.000 1.343 274 I HN 0.496 nan 8.210 nan 0.000 0.458 275 K N 5.721 126.050 120.400 -0.119 0.000 2.322 275 K HA 0.384 4.705 4.320 0.001 0.000 0.283 275 K C -0.880 175.776 176.600 0.093 0.000 1.042 275 K CA -0.478 55.737 56.287 -0.120 0.000 0.958 275 K CB 1.056 33.298 32.500 -0.430 0.000 0.984 275 K HN 0.279 nan 8.250 nan 0.000 0.473 276 L N 4.970 126.293 121.223 0.167 0.000 2.353 276 L HA 0.282 4.623 4.340 0.001 0.000 0.270 276 L C -1.448 175.642 176.870 0.365 0.000 1.003 276 L CA -0.414 54.591 54.840 0.274 0.000 0.862 276 L CB 0.352 42.570 42.059 0.264 0.000 1.221 276 L HN 0.481 nan 8.230 nan 0.000 0.430 277 Y N 4.994 125.453 120.300 0.265 0.000 2.442 277 Y HA 0.266 4.817 4.550 0.001 0.000 0.330 277 Y C 1.139 177.270 175.900 0.384 0.000 1.129 277 Y CA -0.361 57.926 58.100 0.312 0.000 1.365 277 Y CB 0.612 39.220 38.460 0.247 0.000 1.233 277 Y HN 0.568 nan 8.280 nan 0.000 0.529 278 I N 3.856 124.666 120.570 0.401 0.000 2.938 278 I HA 0.268 4.439 4.170 0.001 0.000 0.285 278 I C -2.229 174.093 176.117 0.343 0.000 1.182 278 I CA -2.219 59.264 61.300 0.305 0.000 1.388 278 I CB 0.261 38.311 38.000 0.083 0.000 1.390 278 I HN 0.313 nan 8.210 nan 0.000 0.600 279 P HA 0.034 nan 4.420 nan 0.000 0.272 279 P C -0.888 176.466 177.300 0.091 0.000 1.240 279 P CA -0.240 62.988 63.100 0.213 0.000 0.791 279 P CB 0.281 32.027 31.700 0.076 0.000 0.978 280 E N 1.433 121.692 120.200 0.100 0.000 2.467 280 E HA 0.062 4.413 4.350 0.001 0.000 0.264 280 E C -2.081 174.503 176.600 -0.027 0.000 1.020 280 E CA -1.510 54.923 56.400 0.054 0.000 0.945 280 E CB -1.132 28.612 29.700 0.072 0.000 0.942 280 E HN 0.285 nan 8.360 nan 0.000 0.449 281 P HA -0.036 nan 4.420 nan 0.000 0.262 281 P C -0.926 176.169 177.300 -0.340 0.000 1.182 281 P CA 0.610 63.575 63.100 -0.225 0.000 0.761 281 P CB 0.309 31.938 31.700 -0.118 0.000 0.795 282 L N 4.368 125.275 121.223 -0.527 0.000 2.334 282 L HA 0.544 4.885 4.340 0.001 0.000 0.276 282 L C -0.129 176.350 176.870 -0.652 0.000 1.014 282 L CA -0.747 53.848 54.840 -0.408 0.000 0.815 282 L CB 1.000 42.904 42.059 -0.260 0.000 1.268 282 L HN 0.388 nan 8.230 nan 0.000 0.428 286 E N 0.705 120.911 120.200 0.011 0.000 2.118 286 E HA -0.155 4.195 4.350 0.001 0.000 0.195 286 E C 1.730 178.329 176.600 -0.001 0.000 0.992 286 E CA 2.254 58.655 56.400 0.002 0.000 0.804 286 E CB -0.145 29.557 29.700 0.004 0.000 0.741 286 E HN 0.738 nan 8.360 nan 0.000 0.458 287 E N 0.061 120.265 120.200 0.008 0.000 2.077 287 E HA -0.243 4.107 4.350 0.001 0.000 0.193 287 E C 1.855 178.436 176.600 -0.031 0.000 0.989 287 E CA 1.375 57.779 56.400 0.007 0.000 0.800 287 E CB -0.047 29.672 29.700 0.032 0.000 0.746 287 E HN 0.398 nan 8.360 nan 0.000 0.452 288 E N 0.037 120.223 120.200 -0.023 0.000 2.051 288 E HA -0.158 4.193 4.350 0.001 0.000 0.192 288 E C 2.157 178.714 176.600 -0.071 0.000 0.991 288 E CA 1.240 57.611 56.400 -0.048 0.000 0.799 288 E CB -0.155 29.540 29.700 -0.009 0.000 0.748 288 E HN 0.087 nan 8.360 nan 0.000 0.449 289 S N 0.561 116.234 115.700 -0.045 0.000 2.382 289 S HA -0.148 4.323 4.470 0.001 0.000 0.228 289 S C 2.052 176.621 174.600 -0.052 0.000 1.027 289 S CA 1.536 59.709 58.200 -0.044 0.000 0.991 289 S CB -0.224 62.959 63.200 -0.027 0.000 0.823 289 S HN 0.344 nan 8.310 nan 0.000 0.469 290 S N 0.066 115.735 115.700 -0.050 0.000 2.474 290 S HA 0.109 4.580 4.470 0.001 0.000 0.235 290 S C 1.776 176.337 174.600 -0.066 0.000 0.997 290 S CA 0.864 59.041 58.200 -0.038 0.000 0.949 290 S CB -0.731 62.461 63.200 -0.014 0.000 0.766 290 S HN 0.550 nan 8.310 nan 0.000 0.517 291 G N 0.700 109.403 108.800 -0.161 0.000 2.985 291 G HA2 0.365 4.325 3.960 0.001 0.000 0.209 291 G HA3 0.365 4.325 3.960 0.001 0.000 0.209 291 G C 0.283 175.104 174.900 -0.131 0.000 1.165 291 G CA -0.298 44.631 45.100 -0.285 0.000 0.776 291 G HN 0.539 nan 8.290 nan 0.000 0.541 292 I N 0.983 121.512 120.570 -0.069 0.000 2.412 292 I HA 0.218 4.389 4.170 0.001 0.000 0.296 292 I C -0.068 176.047 176.117 -0.004 0.000 0.987 292 I CA -0.652 60.632 61.300 -0.026 0.000 1.180 292 I CB 2.054 40.031 38.000 -0.037 0.000 1.340 292 I HN -0.212 nan 8.210 nan 0.000 0.455 293 T N 5.306 119.870 114.554 0.016 0.000 2.851 293 T HA 0.139 4.490 4.350 0.001 0.000 0.298 293 T C -0.060 174.650 174.700 0.017 0.000 0.977 293 T CA -0.279 61.834 62.100 0.022 0.000 1.126 293 T CB 0.338 69.227 68.868 0.035 0.000 0.916 293 T HN 0.474 nan 8.240 nan 0.000 0.529 294 Q N 2.541 122.351 119.800 0.016 0.000 2.503 294 Q HA 0.214 4.555 4.340 0.001 0.000 0.227 294 Q C 0.024 176.036 176.000 0.021 0.000 1.109 294 Q CA -0.481 55.331 55.803 0.015 0.000 0.922 294 Q CB 0.498 29.241 28.738 0.009 0.000 1.249 294 Q HN 0.686 nan 8.270 nan 0.000 0.530 295 D N 0.589 121.006 120.400 0.028 0.000 2.441 295 D HA 0.106 4.747 4.640 0.001 0.000 0.210 295 D C 1.059 177.380 176.300 0.035 0.000 1.102 295 D CA 0.262 54.280 54.000 0.032 0.000 0.840 295 D CB 0.421 41.243 40.800 0.036 0.000 0.990 295 D HN 0.549 nan 8.370 nan 0.000 0.505 296 G N 0.637 109.460 108.800 0.038 0.000 2.153 296 G HA2 -0.305 3.656 3.960 0.001 0.000 0.252 296 G HA3 -0.305 3.656 3.960 0.001 0.000 0.252 296 G C 0.781 175.717 174.900 0.060 0.000 0.994 296 G CA 0.499 45.625 45.100 0.043 0.000 0.698 296 G HN 0.364 nan 8.290 nan 0.000 0.521 297 E N -0.716 119.528 120.200 0.074 0.000 2.431 297 E HA 0.456 4.807 4.350 0.001 0.000 0.200 297 E C 1.299 177.999 176.600 0.166 0.000 0.995 297 E CA 0.964 57.429 56.400 0.107 0.000 0.915 297 E CB 0.682 30.436 29.700 0.090 0.000 0.930 297 E HN 0.996 nan 8.360 nan 0.000 0.496 298 A N 1.277 124.180 122.820 0.139 0.000 2.479 298 A HA 0.639 4.959 4.320 0.001 0.000 0.296 298 A C 0.056 177.695 177.584 0.093 0.000 1.121 298 A CA -0.882 51.258 52.037 0.171 0.000 0.743 298 A CB 0.810 19.909 19.000 0.165 0.000 1.323 298 A HN 0.155 nan 8.150 nan 0.000 0.415 299 I N -1.032 119.580 120.570 0.069 0.000 2.882 299 I HA 0.456 4.627 4.170 0.001 0.000 0.286 299 I C -2.343 173.767 176.117 -0.011 0.000 1.139 299 I CA -1.602 59.705 61.300 0.012 0.000 1.379 299 I CB -0.059 37.925 38.000 -0.027 0.000 1.410 299 I HN 0.242 nan 8.210 nan 0.000 0.594 300 P HA 0.205 nan 4.420 nan 0.000 0.268 300 P C -1.117 176.153 177.300 -0.050 0.000 1.205 300 P CA -0.161 62.921 63.100 -0.029 0.000 0.771 300 P CB 0.425 32.109 31.700 -0.027 0.000 0.858 301 R N 2.965 123.435 120.500 -0.050 0.000 2.320 301 R HA 0.461 4.802 4.340 0.001 0.000 0.319 301 R C -0.646 175.627 176.300 -0.045 0.000 0.969 301 R CA -0.461 55.601 56.100 -0.062 0.000 0.857 301 R CB 0.604 30.858 30.300 -0.078 0.000 1.160 301 R HN 0.519 nan 8.270 nan 0.000 0.491 302 L N 1.643 122.842 121.223 -0.040 0.000 2.329 302 L HA 0.568 4.908 4.340 0.001 0.000 0.279 302 L C 0.643 177.503 176.870 -0.017 0.000 1.014 302 L CA -1.237 53.587 54.840 -0.027 0.000 0.814 302 L CB 1.880 43.924 42.059 -0.026 0.000 1.257 302 L HN 0.526 nan 8.230 nan 0.000 0.424 303 A N 1.726 124.539 122.820 -0.011 0.000 2.565 303 A HA 0.396 4.717 4.320 0.001 0.000 0.237 303 A C 1.225 178.811 177.584 0.004 0.000 1.053 303 A CA 0.978 53.015 52.037 -0.000 0.000 0.755 303 A CB -0.260 18.737 19.000 -0.004 0.000 0.980 303 A HN 1.203 nan 8.150 nan 0.000 0.506 304 G N 1.729 110.546 108.800 0.029 0.000 2.213 304 G HA2 -0.198 3.763 3.960 0.001 0.000 0.236 304 G HA3 -0.198 3.763 3.960 0.001 0.000 0.236 304 G C 0.474 175.447 174.900 0.123 0.000 0.991 304 G CA 0.341 45.457 45.100 0.028 0.000 0.629 304 G HN 1.247 nan 8.290 nan 0.000 0.517 305 T N 1.554 116.162 114.554 0.090 0.000 2.888 305 T HA 0.407 4.757 4.350 0.001 0.000 0.301 305 T C 0.700 175.471 174.700 0.119 0.000 1.001 305 T CA 0.194 62.333 62.100 0.066 0.000 1.147 305 T CB 1.169 70.025 68.868 -0.020 0.000 0.931 305 T HN 0.570 nan 8.240 nan 0.000 0.541 306 R N 3.242 123.796 120.500 0.090 0.000 2.449 306 R HA 0.167 4.507 4.340 0.001 0.000 0.296 306 R C -0.495 175.676 176.300 -0.216 0.000 1.047 306 R CA 0.039 56.071 56.100 -0.113 0.000 1.018 306 R CB -0.284 29.969 30.300 -0.078 0.000 0.962 306 R HN 0.564 nan 8.270 nan 0.000 0.428 307 L N 3.756 124.812 121.223 -0.279 0.000 2.349 307 L HA 0.367 4.707 4.340 0.001 0.000 0.275 307 L C 0.440 177.136 176.870 -0.290 0.000 1.115 307 L CA -0.739 53.950 54.840 -0.251 0.000 0.820 307 L CB 1.466 43.384 42.059 -0.236 0.000 1.135 307 L HN 0.772 nan 8.230 nan 0.000 0.445 308 A N 3.352 126.014 122.820 -0.263 0.000 3.004 308 A HA 0.563 4.883 4.320 0.001 0.000 0.286 308 A C 0.348 177.774 177.584 -0.262 0.000 1.632 308 A CA -0.278 51.609 52.037 -0.251 0.000 1.339 308 A CB -0.467 18.392 19.000 -0.236 0.000 1.136 308 A HN 0.703 nan 8.150 nan 0.000 0.577 309 A N 1.456 124.040 122.820 -0.393 0.000 2.258 309 A HA 0.718 5.039 4.320 0.001 0.000 0.316 309 A C 0.094 177.356 177.584 -0.537 0.000 1.279 309 A CA -0.262 51.338 52.037 -0.727 0.000 0.876 309 A CB 0.709 18.895 19.000 -1.356 0.000 1.170 309 A HN 0.981 nan 8.150 nan 0.000 0.520 310 S N 1.394 116.966 115.700 -0.213 0.000 2.536 310 S HA 0.516 4.986 4.470 0.001 0.000 0.271 310 S C -0.172 174.569 174.600 0.235 0.000 1.134 310 S CA -0.458 57.742 58.200 -0.000 0.000 0.897 310 S CB 0.569 63.808 63.200 0.065 0.000 1.094 310 S HN 0.503 nan 8.310 nan 0.000 0.473 311 Y N 2.599 123.168 120.300 0.449 0.000 2.571 311 Y HA 0.004 4.555 4.550 0.001 0.000 0.294 311 Y C 2.190 178.346 175.900 0.427 0.000 1.141 311 Y CA 0.531 58.872 58.100 0.402 0.000 1.308 311 Y CB -0.310 38.338 38.460 0.314 0.000 1.002 311 Y HN 0.523 nan 8.280 nan 0.000 0.551 312 V N -0.050 120.135 119.914 0.453 0.000 2.720 312 V HA -0.268 3.853 4.120 0.001 0.000 0.256 312 V C 1.078 177.250 176.094 0.130 0.000 1.082 312 V CA 1.504 64.016 62.300 0.354 0.000 1.101 312 V CB -0.645 31.295 31.823 0.195 0.000 0.693 312 V HN 0.369 nan 8.190 nan 0.000 0.479 313 N N 0.978 119.795 118.700 0.195 0.000 3.111 313 N HA 0.133 4.874 4.740 0.001 0.000 0.302 313 N C -0.202 175.454 175.510 0.243 0.000 1.317 313 N CA -0.269 52.872 53.050 0.151 0.000 1.151 313 N CB -0.413 38.199 38.487 0.208 0.000 1.456 313 N HN 0.565 nan 8.380 nan 0.000 0.547 314 F N -1.184 118.898 119.950 0.219 0.000 2.411 314 F HA 0.537 5.065 4.527 0.001 0.000 0.324 314 F C -0.480 175.528 175.800 0.346 0.000 1.086 314 F CA -1.396 56.736 58.000 0.220 0.000 1.028 314 F CB 0.429 39.509 39.000 0.134 0.000 1.284 314 F HN -0.067 nan 8.300 nan 0.000 0.501 315 Y N 2.025 122.553 120.300 0.379 0.000 2.393 315 Y HA 0.640 5.191 4.550 0.001 0.000 0.341 315 Y C -0.983 175.091 175.900 0.290 0.000 0.988 315 Y CA -2.111 56.179 58.100 0.317 0.000 1.078 315 Y CB 1.272 39.864 38.460 0.219 0.000 1.203 315 Y HN 0.612 nan 8.280 nan 0.000 0.453 316 I N 6.089 126.468 120.570 -0.318 0.000 2.315 316 I HA 0.615 4.786 4.170 0.001 0.000 0.291 316 I C 0.006 175.740 176.117 -0.638 0.000 1.006 316 I CA -0.487 60.591 61.300 -0.371 0.000 1.265 316 I CB 0.825 38.749 38.000 -0.127 0.000 1.387 316 I HN 0.744 nan 8.210 nan 0.000 0.475 317 A N 5.442 128.021 122.820 -0.403 0.000 2.312 317 A HA 0.555 4.876 4.320 0.001 0.000 0.310 317 A C -0.242 177.217 177.584 -0.207 0.000 1.139 317 A CA -0.833 51.083 52.037 -0.201 0.000 0.886 317 A CB 0.632 19.634 19.000 0.004 0.000 1.350 317 A HN 0.654 nan 8.150 nan 0.000 0.479 318 N N 0.825 119.449 118.700 -0.128 0.000 2.399 318 N HA 0.313 5.054 4.740 0.001 0.000 0.284 318 N C 0.978 176.474 175.510 -0.023 0.000 1.283 318 N CA 1.556 54.554 53.050 -0.087 0.000 0.972 318 N CB 0.193 38.681 38.487 0.000 0.000 1.328 318 N HN 1.345 nan 8.380 nan 0.000 0.486 319 G N 0.509 109.230 108.800 -0.132 0.000 2.179 319 G HA2 -0.173 3.788 3.960 0.001 0.000 0.260 319 G HA3 -0.173 3.788 3.960 0.001 0.000 0.260 319 G C 0.350 175.079 174.900 -0.285 0.000 0.977 319 G CA 0.016 45.008 45.100 -0.180 0.000 0.641 319 G HN 0.870 nan 8.290 nan 0.000 0.533 320 G N -0.833 107.600 108.800 -0.613 0.000 2.612 320 G HA2 0.685 4.646 3.960 0.001 0.000 0.298 320 G HA3 0.685 4.646 3.960 0.001 0.000 0.298 320 G C -1.008 173.554 174.900 -0.563 0.000 1.336 320 G CA -0.819 43.589 45.100 -1.154 0.000 0.953 320 G HN 0.421 nan 8.290 nan 0.000 0.482 321 I N 2.063 122.373 120.570 -0.433 0.000 2.436 321 I HA 0.357 4.528 4.170 0.001 0.000 0.289 321 I C -0.734 175.304 176.117 -0.133 0.000 1.010 321 I CA -0.934 60.156 61.300 -0.349 0.000 1.098 321 I CB 1.709 39.393 38.000 -0.527 0.000 1.266 321 I HN 0.206 nan 8.210 nan 0.000 0.434 322 I N 5.613 126.207 120.570 0.040 0.000 2.330 322 I HA 0.524 4.695 4.170 0.001 0.000 0.286 322 I C 0.450 176.684 176.117 0.195 0.000 1.025 322 I CA -0.499 60.887 61.300 0.145 0.000 1.197 322 I CB 0.969 39.115 38.000 0.243 0.000 1.358 322 I HN 0.540 nan 8.210 nan 0.000 0.467 323 A N 9.503 132.399 122.820 0.127 0.000 2.355 323 A HA 0.940 5.260 4.320 0.001 0.000 0.324 323 A C -2.639 174.997 177.584 0.087 0.000 1.117 323 A CA -1.517 50.612 52.037 0.154 0.000 0.785 323 A CB 1.529 20.575 19.000 0.077 0.000 1.254 323 A HN 0.408 nan 8.150 nan 0.000 0.453 324 P HA 0.246 nan 4.420 nan 0.000 0.274 324 P C -1.245 175.910 177.300 -0.240 0.000 1.231 324 P CA -0.024 62.937 63.100 -0.231 0.000 0.790 324 P CB 0.745 32.079 31.700 -0.611 0.000 0.951 325 Q N 1.679 121.304 119.800 -0.290 0.000 2.330 325 Q HA 0.311 4.652 4.340 0.001 0.000 0.269 325 Q C -0.211 175.649 176.000 -0.233 0.000 1.022 325 Q CA -0.403 55.308 55.803 -0.153 0.000 0.796 325 Q CB 1.570 30.303 28.738 -0.007 0.000 1.271 325 Q HN 0.491 nan 8.270 nan 0.000 0.450 326 F N -0.214 119.823 119.950 0.145 0.000 2.721 326 F HA 0.238 4.766 4.527 0.001 0.000 0.301 326 F C 1.527 177.372 175.800 0.076 0.000 1.096 326 F CA 0.308 58.347 58.000 0.065 0.000 1.308 326 F CB 0.915 39.905 39.000 -0.017 0.000 1.086 326 F HN 0.849 nan 8.300 nan 0.000 0.587 327 G N 0.211 109.152 108.800 0.235 0.000 2.176 327 G HA2 -0.261 3.700 3.960 0.001 0.000 0.232 327 G HA3 -0.261 3.700 3.960 0.001 0.000 0.232 327 G C -0.178 174.821 174.900 0.166 0.000 0.986 327 G CA 0.016 45.217 45.100 0.170 0.000 0.643 327 G HN 0.306 nan 8.290 nan 0.000 0.522 328 D N 1.110 121.641 120.400 0.219 0.000 2.411 328 D HA 0.457 5.098 4.640 0.001 0.000 0.225 328 D C -0.579 175.822 176.300 0.168 0.000 1.156 328 D CA -2.043 52.070 54.000 0.188 0.000 0.874 328 D CB 1.310 42.247 40.800 0.229 0.000 1.034 328 D HN 0.154 nan 8.370 nan 0.000 0.502 329 P HA -0.037 nan 4.420 nan 0.000 0.220 329 P C 1.606 178.946 177.300 0.068 0.000 1.148 329 P CA 0.700 63.852 63.100 0.086 0.000 0.803 329 P CB 0.464 32.202 31.700 0.064 0.000 0.782 330 I N -1.007 119.605 120.570 0.068 0.000 2.193 330 I HA -0.148 4.023 4.170 0.001 0.000 0.240 330 I C 2.514 178.652 176.117 0.036 0.000 1.084 330 I CA 1.141 62.466 61.300 0.041 0.000 1.365 330 I CB -0.373 37.649 38.000 0.038 0.000 1.064 330 I HN -0.191 nan 8.210 nan 0.000 0.410 331 R N 0.727 121.283 120.500 0.093 0.000 2.148 331 R HA -0.106 4.235 4.340 0.001 0.000 0.223 331 R C 1.658 177.940 176.300 -0.030 0.000 1.088 331 R CA 1.062 57.221 56.100 0.099 0.000 0.985 331 R CB -0.638 29.833 30.300 0.285 0.000 0.880 331 R HN 0.379 nan 8.270 nan 0.000 0.451 332 D N 0.714 121.175 120.400 0.102 0.000 2.117 332 D HA -0.154 4.487 4.640 0.001 0.000 0.197 332 D C 1.795 178.038 176.300 -0.096 0.000 0.987 332 D CA 1.199 55.225 54.000 0.044 0.000 0.829 332 D CB -0.019 40.868 40.800 0.145 0.000 0.961 332 D HN 0.189 nan 8.370 nan 0.000 0.460 333 K N 0.593 120.965 120.400 -0.046 0.000 2.057 333 K HA -0.171 4.150 4.320 0.001 0.000 0.206 333 K C 1.934 178.479 176.600 -0.092 0.000 1.050 333 K CA 1.125 57.380 56.287 -0.053 0.000 0.935 333 K CB 0.108 32.594 32.500 -0.023 0.000 0.715 333 K HN -0.156 nan 8.250 nan 0.000 0.439 334 E N 0.680 120.815 120.200 -0.109 0.000 2.110 334 E HA -0.129 4.222 4.350 0.001 0.000 0.193 334 E C 1.608 178.111 176.600 -0.162 0.000 0.988 334 E CA 1.537 57.866 56.400 -0.118 0.000 0.804 334 E CB -0.234 29.401 29.700 -0.109 0.000 0.745 334 E HN 0.405 nan 8.360 nan 0.000 0.458 335 A N 0.750 123.380 122.820 -0.316 0.000 1.902 335 A HA -0.130 4.191 4.320 0.001 0.000 0.217 335 A C 2.143 179.607 177.584 -0.199 0.000 1.181 335 A CA 1.445 53.254 52.037 -0.381 0.000 0.623 335 A CB -0.564 17.817 19.000 -1.031 0.000 0.818 335 A HN 0.335 nan 8.150 nan 0.000 0.443 336 I N -0.285 120.186 120.570 -0.164 0.000 2.226 336 I HA -0.199 3.972 4.170 0.001 0.000 0.245 336 I C 2.514 178.590 176.117 -0.069 0.000 1.100 336 I CA 1.627 62.873 61.300 -0.090 0.000 1.374 336 I CB -1.229 36.736 38.000 -0.059 0.000 1.057 336 I HN 0.446 nan 8.210 nan 0.000 0.413 337 R N 0.808 121.266 120.500 -0.071 0.000 2.073 337 R HA -0.142 4.198 4.340 0.001 0.000 0.234 337 R C 2.369 178.639 176.300 -0.051 0.000 1.134 337 R CA 1.609 57.677 56.100 -0.054 0.000 0.952 337 R CB -0.101 30.166 30.300 -0.055 0.000 0.850 337 R HN 0.160 nan 8.270 nan 0.000 0.433 338 V N 1.460 121.340 119.914 -0.056 0.000 2.295 338 V HA -0.251 3.870 4.120 0.001 0.000 0.246 338 V C 2.411 178.478 176.094 -0.046 0.000 1.049 338 V CA 1.710 63.985 62.300 -0.043 0.000 1.024 338 V CB -0.403 31.411 31.823 -0.015 0.000 0.648 338 V HN 0.340 nan 8.190 nan 0.000 0.447 339 L N -0.236 120.960 121.223 -0.046 0.000 2.083 339 L HA -0.159 4.181 4.340 0.001 0.000 0.209 339 L C 2.600 179.498 176.870 0.046 0.000 1.083 339 L CA 1.596 56.426 54.840 -0.016 0.000 0.752 339 L CB -0.609 41.377 42.059 -0.122 0.000 0.899 339 L HN 0.295 nan 8.230 nan 0.000 0.433 340 S N -0.556 115.143 115.700 -0.000 0.000 2.383 340 S HA -0.226 4.245 4.470 0.001 0.000 0.227 340 S C 1.594 176.194 174.600 0.000 0.000 1.026 340 S CA 1.615 59.823 58.200 0.013 0.000 0.981 340 S CB -0.254 62.941 63.200 -0.008 0.000 0.818 340 S HN 0.500 nan 8.310 nan 0.000 0.472 341 D N 0.619 120.999 120.400 -0.034 0.000 2.149 341 D HA -0.067 4.574 4.640 0.001 0.000 0.201 341 D C 1.769 178.011 176.300 -0.098 0.000 0.972 341 D CA 1.317 55.282 54.000 -0.058 0.000 0.835 341 D CB -0.036 40.728 40.800 -0.061 0.000 0.966 341 D HN 0.255 nan 8.370 nan 0.000 0.476 342 T N -1.058 113.406 114.554 -0.149 0.000 2.985 342 T HA 0.023 4.373 4.350 0.001 0.000 0.266 342 T C 0.216 174.592 174.700 -0.539 0.000 1.076 342 T CA 0.577 62.465 62.100 -0.354 0.000 1.135 342 T CB -0.071 68.534 68.868 -0.438 0.000 0.890 342 T HN 0.091 nan 8.240 nan 0.000 0.480 343 F N 1.716 121.618 119.950 -0.081 0.000 2.471 343 F HA 0.317 4.844 4.527 0.001 0.000 0.318 343 F C -1.753 174.077 175.800 0.050 0.000 1.308 343 F CA -2.350 55.636 58.000 -0.022 0.000 1.162 343 F CB 1.390 40.290 39.000 -0.166 0.000 1.383 343 F HN -0.036 nan 8.300 nan 0.000 0.552 344 P HA -0.122 nan 4.420 nan 0.000 0.230 344 P C 0.516 177.703 177.300 -0.188 0.000 1.158 344 P CA 1.424 64.491 63.100 -0.054 0.000 0.769 344 P CB 0.044 31.658 31.700 -0.143 0.000 0.807 345 H N -2.439 116.704 119.070 0.123 0.000 2.520 345 H HA 0.220 4.777 4.556 0.001 0.000 0.284 345 H C -0.010 175.265 175.328 -0.088 0.000 1.037 345 H CA -0.006 56.051 56.048 0.015 0.000 1.168 345 H CB -0.346 29.392 29.762 -0.041 0.000 1.497 345 H HN 0.283 nan 8.280 nan 0.000 0.547 346 H N -1.167 117.955 119.070 0.088 0.000 2.679 346 H HA 0.364 4.921 4.556 0.001 0.000 0.367 346 H C -0.405 174.916 175.328 -0.012 0.000 1.162 346 H CA -0.822 55.227 56.048 0.001 0.000 1.181 346 H CB 1.723 31.433 29.762 -0.088 0.000 1.693 346 H HN -0.011 nan 8.280 nan 0.000 0.538 347 S N 1.703 117.469 115.700 0.110 0.000 2.430 347 S HA 0.301 4.772 4.470 0.001 0.000 0.289 347 S C -0.561 174.071 174.600 0.053 0.000 1.143 347 S CA -0.764 57.511 58.200 0.125 0.000 1.067 347 S CB -0.161 63.212 63.200 0.287 0.000 0.964 347 S HN 0.392 nan 8.310 nan 0.000 0.485 348 V N 6.508 126.442 119.914 0.033 0.000 2.432 348 V HA 0.375 4.496 4.120 0.001 0.000 0.271 348 V C -0.050 176.068 176.094 0.041 0.000 1.046 348 V CA -0.448 61.844 62.300 -0.012 0.000 0.945 348 V CB 1.152 32.952 31.823 -0.038 0.000 0.992 348 V HN 0.701 nan 8.190 nan 0.000 0.471 349 V N 4.106 124.053 119.914 0.055 0.000 2.487 349 V HA 0.694 4.815 4.120 0.001 0.000 0.298 349 V C 0.640 176.773 176.094 0.064 0.000 1.028 349 V CA -0.417 61.940 62.300 0.095 0.000 0.860 349 V CB 1.906 33.841 31.823 0.186 0.000 0.991 349 V HN 0.943 nan 8.190 nan 0.000 0.427 350 G N 4.902 113.731 108.800 0.049 0.000 2.332 350 G HA2 0.599 4.560 3.960 0.001 0.000 0.310 350 G HA3 0.599 4.560 3.960 0.001 0.000 0.310 350 G C -0.562 174.360 174.900 0.037 0.000 1.123 350 G CA -0.477 44.644 45.100 0.036 0.000 0.873 350 G HN 0.482 nan 8.290 nan 0.000 0.460 351 I N 2.690 123.275 120.570 0.024 0.000 2.297 351 I HA 0.186 4.357 4.170 0.001 0.000 0.291 351 I C 0.172 176.288 176.117 -0.002 0.000 1.033 351 I CA -0.804 60.507 61.300 0.017 0.000 1.253 351 I CB 0.941 38.950 38.000 0.015 0.000 1.396 351 I HN 0.399 nan 8.210 nan 0.000 0.476 352 E N 5.269 125.478 120.200 0.016 0.000 2.404 352 E HA 0.063 4.414 4.350 0.001 0.000 0.261 352 E C 0.432 177.048 176.600 0.027 0.000 1.074 352 E CA -0.006 56.407 56.400 0.021 0.000 0.917 352 E CB 0.307 30.026 29.700 0.031 0.000 0.965 352 E HN 0.508 nan 8.360 nan 0.000 0.433 353 N N 0.021 118.747 118.700 0.042 0.000 2.741 353 N HA -0.272 4.469 4.740 0.001 0.000 0.250 353 N C 0.606 176.162 175.510 0.075 0.000 1.115 353 N CA 0.451 53.541 53.050 0.066 0.000 0.724 353 N CB -0.936 37.590 38.487 0.065 0.000 1.090 353 N HN 0.581 nan 8.380 nan 0.000 0.558 354 A N 0.593 123.435 122.820 0.036 0.000 2.076 354 A HA -0.160 4.161 4.320 0.001 0.000 0.220 354 A C 2.030 179.724 177.584 0.184 0.000 1.160 354 A CA 1.703 53.766 52.037 0.043 0.000 0.653 354 A CB -0.449 18.470 19.000 -0.134 0.000 0.801 354 A HN 0.499 nan 8.150 nan 0.000 0.455 355 R N -0.110 120.531 120.500 0.234 0.000 2.139 355 R HA -0.192 4.149 4.340 0.001 0.000 0.243 355 R C 1.542 177.966 176.300 0.206 0.000 1.145 355 R CA 1.704 57.959 56.100 0.259 0.000 0.976 355 R CB -0.199 30.223 30.300 0.202 0.000 0.866 355 R HN 0.487 nan 8.270 nan 0.000 0.449 356 E N 0.455 120.771 120.200 0.195 0.000 2.153 356 E HA -0.185 4.166 4.350 0.001 0.000 0.194 356 E C 1.971 178.788 176.600 0.362 0.000 0.988 356 E CA 1.233 57.771 56.400 0.229 0.000 0.811 356 E CB -0.104 29.713 29.700 0.195 0.000 0.746 356 E HN 0.543 nan 8.360 nan 0.000 0.466 357 I N -0.052 120.736 120.570 0.364 0.000 2.333 357 I HA -0.150 4.021 4.170 0.001 0.000 0.246 357 I C 2.477 178.842 176.117 0.413 0.000 1.106 357 I CA 0.404 62.015 61.300 0.519 0.000 1.411 357 I CB -0.259 37.965 38.000 0.373 0.000 1.082 357 I HN -0.094 nan 8.210 nan 0.000 0.420 358 V N 1.696 121.775 119.914 0.275 0.000 2.626 358 V HA -0.186 3.935 4.120 0.001 0.000 0.252 358 V C 2.321 178.439 176.094 0.041 0.000 1.067 358 V CA 1.500 63.887 62.300 0.144 0.000 1.081 358 V CB -0.223 31.670 31.823 0.117 0.000 0.686 358 V HN 0.344 nan 8.190 nan 0.000 0.468 359 L N -0.007 121.256 121.223 0.067 0.000 2.261 359 L HA -0.101 4.240 4.340 0.001 0.000 0.216 359 L C 2.224 179.029 176.870 -0.109 0.000 1.114 359 L CA 1.495 56.328 54.840 -0.012 0.000 0.777 359 L CB -0.531 41.546 42.059 0.030 0.000 0.910 359 L HN 0.420 nan 8.230 nan 0.000 0.440 360 A N -1.090 121.643 122.820 -0.145 0.000 2.390 360 A HA 0.469 4.790 4.320 0.001 0.000 0.232 360 A C 1.423 178.867 177.584 -0.234 0.000 1.233 360 A CA 0.543 52.379 52.037 -0.334 0.000 0.907 360 A CB 0.246 18.612 19.000 -1.056 0.000 0.967 360 A HN 0.431 nan 8.150 nan 0.000 0.512 361 G N -2.359 106.312 108.800 -0.215 0.000 2.143 361 G HA2 0.280 4.240 3.960 0.001 0.000 0.175 361 G HA3 0.280 4.240 3.960 0.001 0.000 0.175 361 G C 0.490 175.090 174.900 -0.499 0.000 1.004 361 G CA -0.004 44.855 45.100 -0.401 0.000 0.671 361 G HN 1.642 nan 8.290 nan 0.000 0.512 362 G N -1.073 107.597 108.800 -0.218 0.000 2.706 362 G HA2 0.732 4.693 3.960 0.001 0.000 0.307 362 G HA3 0.732 4.693 3.960 0.001 0.000 0.307 362 G C -1.070 173.994 174.900 0.272 0.000 1.307 362 G CA 0.378 45.421 45.100 -0.094 0.000 0.790 362 G HN 0.698 nan 8.290 nan 0.000 0.503 363 N N -2.211 116.688 118.700 0.332 0.000 3.449 363 N HA 0.324 5.065 4.740 0.001 0.000 0.312 363 N C 1.478 177.128 175.510 0.234 0.000 1.582 363 N CA -0.643 52.578 53.050 0.285 0.000 0.850 363 N CB 0.807 39.455 38.487 0.267 0.000 1.822 363 N HN 0.272 nan 8.380 nan 0.000 0.577 364 I N 0.765 121.433 120.570 0.164 0.000 2.163 364 I HA -0.280 3.890 4.170 0.001 0.000 0.243 364 I C 2.031 178.227 176.117 0.131 0.000 1.085 364 I CA 1.461 62.816 61.300 0.092 0.000 1.347 364 I CB -0.344 37.735 38.000 0.133 0.000 1.044 364 I HN 0.588 nan 8.210 nan 0.000 0.408 365 H N 0.192 119.345 119.070 0.139 0.000 2.421 365 H HA -0.171 4.385 4.556 0.001 0.000 0.298 365 H C 2.254 177.677 175.328 0.158 0.000 1.087 365 H CA 1.873 58.010 56.048 0.147 0.000 1.330 365 H CB -0.079 29.762 29.762 0.132 0.000 1.388 365 H HN 0.380 nan 8.280 nan 0.000 0.526 366 C N 0.506 119.960 119.300 0.257 0.000 2.432 366 C HA 0.008 4.469 4.460 0.001 0.000 0.282 366 C C 2.466 177.706 174.990 0.415 0.000 1.388 366 C CA 0.752 59.977 59.018 0.346 0.000 1.777 366 C CB -1.161 26.838 27.740 0.431 0.000 1.882 366 C HN 0.779 nan 8.230 nan 0.000 0.520 367 I N 0.096 120.788 120.570 0.203 0.000 3.883 367 I HA 0.151 4.322 4.170 0.001 0.000 0.326 367 I C 0.550 176.652 176.117 -0.024 0.000 1.283 367 I CA 0.331 61.664 61.300 0.054 0.000 1.161 367 I CB -0.431 37.332 38.000 -0.395 0.000 1.012 367 I HN 0.261 nan 8.210 nan 0.000 0.421 368 T N -0.580 113.915 114.554 -0.099 0.000 2.940 368 T HA 0.660 5.011 4.350 0.001 0.000 0.288 368 T C -0.568 174.087 174.700 -0.075 0.000 1.033 368 T CA -0.605 61.358 62.100 -0.229 0.000 1.033 368 T CB 2.368 70.754 68.868 -0.804 0.000 1.079 368 T HN 0.227 nan 8.240 nan 0.000 0.496 369 Q N 1.900 121.728 119.800 0.048 0.000 2.275 369 Q HA 0.252 4.593 4.340 0.001 0.000 0.258 369 Q C -1.002 175.146 176.000 0.248 0.000 0.960 369 Q CA -0.605 55.302 55.803 0.173 0.000 0.801 369 Q CB 1.563 30.452 28.738 0.251 0.000 1.302 369 Q HN 0.765 nan 8.270 nan 0.000 0.433 370 Q N 2.454 122.365 119.800 0.185 0.000 2.352 370 Q HA 0.132 4.473 4.340 0.001 0.000 0.260 370 Q C -0.868 175.151 176.000 0.032 0.000 0.976 370 Q CA -0.171 55.620 55.803 -0.020 0.000 0.881 370 Q CB 1.187 29.652 28.738 -0.456 0.000 1.235 370 Q HN 0.728 nan 8.270 nan 0.000 0.419 371 Q N 3.393 123.126 119.800 -0.111 0.000 2.400 371 Q HA 0.374 4.715 4.340 0.001 0.000 0.255 371 Q C -2.409 173.437 176.000 -0.257 0.000 1.008 371 Q CA -2.105 53.417 55.803 -0.468 0.000 0.841 371 Q CB 1.372 29.898 28.738 -0.354 0.000 1.220 371 Q HN 0.390 nan 8.270 nan 0.000 0.474 372 P HA -0.032 nan 4.420 nan 0.000 0.267 372 P C -1.046 176.244 177.300 -0.018 0.000 1.200 372 P CA 0.099 63.201 63.100 0.004 0.000 0.772 372 P CB 0.634 32.335 31.700 0.003 0.000 0.855 373 A N 2.288 125.138 122.820 0.050 0.000 2.511 373 A HA 0.012 4.333 4.320 0.001 0.000 0.242 373 A C 0.482 178.081 177.584 0.025 0.000 1.069 373 A CA -0.063 51.994 52.037 0.034 0.000 0.763 373 A CB -0.475 18.554 19.000 0.048 0.000 1.001 373 A HN 0.597 nan 8.150 nan 0.000 0.498 374 E N 2.865 123.080 120.200 0.026 0.000 2.217 374 E HA 0.277 4.628 4.350 0.001 0.000 0.279 374 E C -2.126 174.500 176.600 0.044 0.000 1.068 374 E CA -1.605 54.820 56.400 0.041 0.000 0.882 374 E CB 0.254 29.983 29.700 0.047 0.000 1.039 374 E HN 0.435 nan 8.360 nan 0.000 0.418 375 P HA -0.033 nan 4.420 nan 0.000 0.267 375 P C -0.188 177.137 177.300 0.042 0.000 1.200 375 P CA -0.172 62.956 63.100 0.048 0.000 0.772 375 P CB 0.862 32.595 31.700 0.055 0.000 0.855 376 T N 0.000 114.576 114.554 0.037 0.000 3.816 376 T HA 0.000 4.351 4.350 0.001 0.000 0.228 376 T CA 0.000 62.119 62.100 0.031 0.000 1.349 376 T CB 0.000 68.884 68.868 0.027 0.000 0.612 376 T HN 0.000 nan 8.240 nan 0.000 0.658