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 1b7g_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MVNVAVNGYG TIGKRVADAI IKQPDMKLVG VAKTSPNYEA FIAHRRGIRI DATA SEQUENCE YVPQQSIKKF EESGIPVAGT VEDLIKTSDI VVDTTPNGVG AQYKPIYLQL DATA SEQUENCE QRNAIFQGGE KAEVADISFS ALcNYNEALG KKYIRVVSCN TTALLRTIcT DATA SEQUENCE VNKVSKVEKV RATIVRRAAD QKEVKKGPIN SLVPDPATVP SHHAKDVNSV DATA SEQUENCE IRNLDIATMA VIAPTTLMHM HFINITLKDK VEKKDILSVL ENTPRIVLIS DATA SEQUENCE SKYDAEATAE LVEVARDLKR DRNDIPEVMI FSDSIYVKDD EVMLMYAVHQ DATA SEQUENCE ESIVVPENID AIRASMKLMS AEDSMRITNE SLGILKGYLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 V N 5.166 125.057 119.914 -0.037 0.000 2.350 2 V HA 0.518 4.638 4.120 -0.000 0.000 0.276 2 V C -0.033 176.028 176.094 -0.055 0.000 1.028 2 V CA -0.728 61.541 62.300 -0.052 0.000 0.860 2 V CB 1.345 33.133 31.823 -0.058 0.000 0.990 2 V HN 0.807 nan 8.190 nan 0.000 0.453 3 N N 4.089 122.752 118.700 -0.061 0.000 2.406 3 N HA 0.309 5.049 4.740 -0.000 0.000 0.251 3 N C -0.574 174.883 175.510 -0.089 0.000 1.069 3 N CA -0.064 52.947 53.050 -0.065 0.000 0.947 3 N CB 1.954 40.403 38.487 -0.062 0.000 1.111 3 N HN 0.411 nan 8.380 nan 0.000 0.497 4 V N 1.285 121.148 119.914 -0.085 0.000 2.483 4 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 4 V C 0.375 176.399 176.094 -0.117 0.000 1.035 4 V CA -0.938 61.296 62.300 -0.109 0.000 0.896 4 V CB 1.519 33.285 31.823 -0.095 0.000 0.986 4 V HN 0.655 nan 8.190 nan 0.000 0.447 5 A N 3.933 126.658 122.820 -0.158 0.000 2.325 5 A HA 0.860 5.180 4.320 -0.000 0.000 0.333 5 A C -0.781 176.715 177.584 -0.146 0.000 1.155 5 A CA -0.569 51.368 52.037 -0.167 0.000 0.814 5 A CB 1.542 20.406 19.000 -0.227 0.000 1.206 5 A HN 0.673 nan 8.150 nan 0.000 0.482 6 V N 2.780 122.637 119.914 -0.096 0.000 2.407 6 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 6 V C -0.461 175.602 176.094 -0.052 0.000 1.018 6 V CA -0.797 61.468 62.300 -0.058 0.000 0.842 6 V CB 1.476 33.314 31.823 0.025 0.000 0.996 6 V HN 0.854 nan 8.190 nan 0.000 0.426 7 N N 3.677 122.322 118.700 -0.091 0.000 2.462 7 N HA 0.576 5.316 4.740 -0.000 0.000 0.242 7 N C 0.197 175.687 175.510 -0.034 0.000 1.010 7 N CA 0.850 53.836 53.050 -0.106 0.000 0.939 7 N CB 1.280 39.648 38.487 -0.197 0.000 1.127 7 N HN 1.094 nan 8.380 nan 0.000 0.509 8 G N 3.152 111.968 108.800 0.027 0.000 2.721 8 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.462 8 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.462 8 G C -1.040 173.932 174.900 0.120 0.000 1.062 8 G CA -0.773 44.372 45.100 0.075 0.000 1.233 8 G HN 0.572 nan 8.290 nan 0.000 0.545 9 Y N 2.759 123.070 120.300 0.017 0.000 2.736 9 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 9 Y C 1.069 176.975 175.900 0.010 0.000 1.301 9 Y CA 0.545 58.655 58.100 0.017 0.000 1.676 9 Y CB -0.064 38.414 38.460 0.030 0.000 1.725 9 Y HN 0.665 nan 8.280 nan 0.000 0.466 10 G N 0.498 109.234 108.800 -0.108 0.000 3.008 10 G HA2 0.097 4.057 3.960 -0.000 0.000 0.181 10 G HA3 0.097 4.057 3.960 -0.000 0.000 0.181 10 G C 0.786 175.576 174.900 -0.185 0.000 1.309 10 G CA -0.065 44.965 45.100 -0.116 0.000 1.009 10 G HN 0.248 nan 8.290 nan 0.000 0.584 11 T N 0.593 115.087 114.554 -0.100 0.000 2.665 11 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 11 T C 2.272 176.910 174.700 -0.102 0.000 1.035 11 T CA 1.250 63.297 62.100 -0.088 0.000 1.151 11 T CB -0.158 68.687 68.868 -0.038 0.000 0.862 11 T HN 0.182 nan 8.240 nan 0.000 0.438 12 I N 0.808 121.331 120.570 -0.078 0.000 2.494 12 I HA 0.106 4.276 4.170 -0.000 0.000 0.250 12 I C 2.883 178.950 176.117 -0.084 0.000 1.112 12 I CA 0.881 62.144 61.300 -0.062 0.000 1.438 12 I CB -1.868 36.118 38.000 -0.023 0.000 1.111 12 I HN 0.281 nan 8.210 nan 0.000 0.431 13 G N 2.707 111.448 108.800 -0.099 0.000 2.491 13 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 13 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 13 G C 1.666 176.455 174.900 -0.184 0.000 1.180 13 G CA 1.359 46.404 45.100 -0.091 0.000 0.774 13 G HN 0.524 nan 8.290 nan 0.000 0.562 14 K N 0.351 120.444 120.400 -0.511 0.000 2.063 14 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 14 K C 2.466 178.953 176.600 -0.189 0.000 1.048 14 K CA 1.275 57.153 56.287 -0.682 0.000 0.928 14 K CB -0.346 31.574 32.500 -0.967 0.000 0.713 14 K HN 0.253 nan 8.250 nan 0.000 0.442 15 R N 0.865 121.287 120.500 -0.130 0.000 2.075 15 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 15 R C 2.445 178.735 176.300 -0.017 0.000 1.126 15 R CA 1.225 57.297 56.100 -0.047 0.000 0.963 15 R CB -0.405 29.873 30.300 -0.036 0.000 0.858 15 R HN 0.016 nan 8.270 nan 0.000 0.435 16 V N 1.135 121.036 119.914 -0.022 0.000 2.407 16 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 16 V C 2.418 178.521 176.094 0.014 0.000 1.055 16 V CA 1.910 64.206 62.300 -0.006 0.000 1.049 16 V CB -0.677 31.135 31.823 -0.018 0.000 0.662 16 V HN 0.409 nan 8.190 nan 0.000 0.455 17 A N 0.151 122.998 122.820 0.045 0.000 1.865 17 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 17 A C 1.988 179.614 177.584 0.069 0.000 1.191 17 A CA 2.233 54.323 52.037 0.089 0.000 0.623 17 A CB -0.724 18.406 19.000 0.218 0.000 0.826 17 A HN 0.527 nan 8.150 nan 0.000 0.444 18 D N -0.151 120.289 120.400 0.066 0.000 2.178 18 D HA -0.005 4.635 4.640 -0.000 0.000 0.201 18 D C 2.143 178.460 176.300 0.029 0.000 0.980 18 D CA 1.383 55.412 54.000 0.049 0.000 0.842 18 D CB -0.359 40.468 40.800 0.046 0.000 0.948 18 D HN 0.443 nan 8.370 nan 0.000 0.472 19 A N 0.379 123.212 122.820 0.021 0.000 1.930 19 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 19 A C 2.317 179.907 177.584 0.009 0.000 1.175 19 A CA 0.660 52.706 52.037 0.014 0.000 0.627 19 A CB -0.576 18.431 19.000 0.011 0.000 0.815 19 A HN 0.165 nan 8.150 nan 0.000 0.443 20 I N -0.145 120.430 120.570 0.007 0.000 2.113 20 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 20 I C 2.288 178.406 176.117 0.002 0.000 1.070 20 I CA 1.515 62.814 61.300 -0.002 0.000 1.332 20 I CB -0.375 37.620 38.000 -0.007 0.000 1.044 20 I HN 0.300 nan 8.210 nan 0.000 0.402 21 I N 0.772 121.348 120.570 0.010 0.000 2.185 21 I HA -0.367 3.803 4.170 -0.000 0.000 0.246 21 I C 2.119 178.240 176.117 0.006 0.000 1.088 21 I CA 1.697 63.002 61.300 0.010 0.000 1.347 21 I CB -0.503 37.508 38.000 0.018 0.000 1.041 21 I HN 0.242 nan 8.210 nan 0.000 0.415 22 K N 0.279 120.683 120.400 0.008 0.000 2.486 22 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 22 K C 0.347 176.948 176.600 0.002 0.000 1.033 22 K CA 0.256 56.546 56.287 0.006 0.000 1.004 22 K CB -0.024 32.481 32.500 0.008 0.000 0.798 22 K HN 0.308 nan 8.250 nan 0.000 0.495 23 Q N 0.881 120.681 119.800 0.001 0.000 2.293 23 Q HA 0.083 4.423 4.340 -0.000 0.000 0.251 23 Q C -1.629 174.369 176.000 -0.004 0.000 0.930 23 Q CA -1.914 53.888 55.803 -0.001 0.000 0.893 23 Q CB 0.720 29.457 28.738 -0.003 0.000 1.215 23 Q HN -0.007 nan 8.270 nan 0.000 0.425 24 P HA -0.081 nan 4.420 nan 0.000 0.224 24 P C 0.110 177.406 177.300 -0.007 0.000 1.157 24 P CA 0.952 64.049 63.100 -0.005 0.000 0.799 24 P CB 0.483 32.180 31.700 -0.004 0.000 0.809 25 D N -1.441 118.954 120.400 -0.007 0.000 2.402 25 D HA 0.142 4.782 4.640 -0.000 0.000 0.216 25 D C 0.558 176.849 176.300 -0.016 0.000 1.128 25 D CA 0.041 54.035 54.000 -0.010 0.000 0.833 25 D CB -0.183 40.613 40.800 -0.007 0.000 0.971 25 D HN 0.193 nan 8.370 nan 0.000 0.503 26 M N -0.075 119.515 119.600 -0.016 0.000 2.572 26 M HA 0.420 4.900 4.480 -0.000 0.000 0.299 26 M C -0.715 175.573 176.300 -0.020 0.000 1.205 26 M CA -0.694 54.592 55.300 -0.024 0.000 0.876 26 M CB 3.416 36.001 32.600 -0.026 0.000 1.728 26 M HN -0.358 nan 8.290 nan 0.000 0.458 27 K N 1.718 122.103 120.400 -0.026 0.000 2.371 27 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 27 K C -1.607 174.978 176.600 -0.025 0.000 0.934 27 K CA -1.001 55.274 56.287 -0.021 0.000 0.798 27 K CB 3.027 35.515 32.500 -0.019 0.000 1.204 27 K HN 0.492 nan 8.250 nan 0.000 0.427 28 L N 3.975 125.190 121.223 -0.014 0.000 2.283 28 L HA 0.090 4.430 4.340 -0.000 0.000 0.287 28 L C 0.739 177.604 176.870 -0.009 0.000 1.073 28 L CA 0.255 55.087 54.840 -0.012 0.000 0.822 28 L CB 1.010 43.073 42.059 0.007 0.000 1.186 28 L HN 0.556 nan 8.230 nan 0.000 0.436 29 V N 4.700 124.597 119.914 -0.029 0.000 2.307 29 V HA 0.248 4.368 4.120 -0.000 0.000 0.245 29 V C 1.262 177.389 176.094 0.055 0.000 1.045 29 V CA 1.395 63.686 62.300 -0.015 0.000 1.024 29 V CB -1.107 30.666 31.823 -0.083 0.000 0.651 29 V HN 0.996 nan 8.190 nan 0.000 0.449 30 G N -1.318 107.501 108.800 0.032 0.000 2.320 30 G HA2 0.481 4.441 3.960 -0.000 0.000 0.296 30 G HA3 0.481 4.441 3.960 -0.000 0.000 0.296 30 G C -1.622 173.311 174.900 0.054 0.000 1.306 30 G CA 0.090 45.268 45.100 0.131 0.000 0.836 30 G HN 0.766 nan 8.290 nan 0.000 0.517 31 V N -2.872 117.098 119.914 0.094 0.000 2.876 31 V HA 0.976 5.096 4.120 -0.000 0.000 0.312 31 V C 0.087 176.218 176.094 0.062 0.000 1.085 31 V CA -0.401 61.922 62.300 0.038 0.000 0.945 31 V CB 1.419 33.236 31.823 -0.011 0.000 1.017 31 V HN 2.372 nan 8.190 nan 0.000 0.428 32 A N 3.104 125.948 122.820 0.039 0.000 2.304 32 A HA 0.900 5.220 4.320 -0.000 0.000 0.323 32 A C -0.318 177.303 177.584 0.060 0.000 1.195 32 A CA -0.639 51.416 52.037 0.029 0.000 0.826 32 A CB 1.241 20.221 19.000 -0.033 0.000 1.184 32 A HN 1.084 nan 8.150 nan 0.000 0.496 33 K N 0.550 120.979 120.400 0.049 0.000 2.532 33 K HA 0.506 4.826 4.320 -0.000 0.000 0.265 33 K C 0.685 177.369 176.600 0.140 0.000 0.948 33 K CA 0.072 56.437 56.287 0.131 0.000 0.842 33 K CB 1.703 34.331 32.500 0.213 0.000 1.392 33 K HN 0.667 nan 8.250 nan 0.000 0.436 34 T N -1.972 112.696 114.554 0.189 0.000 3.033 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.248 34 T C 0.476 175.376 174.700 0.333 0.000 1.040 34 T CA 0.123 62.350 62.100 0.212 0.000 1.133 34 T CB 0.149 69.109 68.868 0.153 0.000 0.895 34 T HN 0.278 nan 8.240 nan 0.000 0.465 35 S N 3.271 119.129 115.700 0.263 0.000 2.509 35 S HA 0.491 4.961 4.470 -0.000 0.000 0.297 35 S C -2.619 171.995 174.600 0.023 0.000 1.118 35 S CA -1.357 56.931 58.200 0.147 0.000 1.074 35 S CB 1.611 64.847 63.200 0.060 0.000 1.038 35 S HN 0.238 nan 8.310 nan 0.000 0.498 36 P HA 0.106 nan 4.420 nan 0.000 0.226 36 P C -0.491 176.665 177.300 -0.240 0.000 1.783 36 P CA -0.307 62.368 63.100 -0.708 0.000 0.980 36 P CB -0.605 30.325 31.700 -1.283 0.000 1.967 37 N N 1.254 119.898 118.700 -0.095 0.000 2.381 37 N HA -0.107 4.633 4.740 -0.000 0.000 0.289 37 N C 1.297 176.814 175.510 0.012 0.000 1.288 37 N CA -0.401 52.620 53.050 -0.048 0.000 0.960 37 N CB -0.408 38.012 38.487 -0.112 0.000 1.116 37 N HN 0.179 nan 8.380 nan 0.000 0.557 38 Y N -2.276 118.070 120.300 0.077 0.000 2.421 38 Y HA 0.183 4.733 4.550 0.000 0.000 0.292 38 Y C 1.780 177.806 175.900 0.211 0.000 1.136 38 Y CA 0.751 58.931 58.100 0.135 0.000 1.255 38 Y CB -0.592 37.917 38.460 0.082 0.000 0.991 38 Y HN 0.527 nan 8.280 nan 0.000 0.552 39 E N 1.070 121.056 120.200 -0.356 0.000 2.106 39 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 39 E C 2.435 179.177 176.600 0.237 0.000 0.984 39 E CA 1.074 57.450 56.400 -0.041 0.000 0.806 39 E CB -0.199 29.424 29.700 -0.127 0.000 0.750 39 E HN 0.614 nan 8.360 nan 0.000 0.458 40 A N 0.704 123.627 122.820 0.171 0.000 1.898 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 40 A C 1.954 179.656 177.584 0.196 0.000 1.181 40 A CA 0.891 53.029 52.037 0.169 0.000 0.620 40 A CB -0.660 18.459 19.000 0.198 0.000 0.819 40 A HN 0.319 nan 8.150 nan 0.000 0.442 41 F N 0.828 120.833 119.950 0.092 0.000 2.069 41 F HA -0.182 4.345 4.527 0.000 0.000 0.298 41 F C 1.992 177.874 175.800 0.137 0.000 1.113 41 F CA 1.799 59.870 58.000 0.118 0.000 1.214 41 F CB -0.325 38.739 39.000 0.107 0.000 0.978 41 F HN 0.180 nan 8.300 nan 0.000 0.474 42 I N 0.078 120.779 120.570 0.217 0.000 2.226 42 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 42 I C 2.670 178.801 176.117 0.024 0.000 1.100 42 I CA 1.176 62.540 61.300 0.106 0.000 1.374 42 I CB -0.962 37.182 38.000 0.241 0.000 1.057 42 I HN 0.254 nan 8.210 nan 0.000 0.413 43 A N 0.340 123.204 122.820 0.073 0.000 1.883 43 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 43 A C 2.223 179.770 177.584 -0.063 0.000 1.186 43 A CA 2.380 54.409 52.037 -0.014 0.000 0.624 43 A CB -1.030 17.811 19.000 -0.265 0.000 0.822 43 A HN 0.557 nan 8.150 nan 0.000 0.444 44 H N -0.255 118.722 119.070 -0.155 0.000 2.353 44 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 44 H C 2.129 177.336 175.328 -0.202 0.000 1.090 44 H CA 1.795 57.741 56.048 -0.170 0.000 1.327 44 H CB -0.065 29.604 29.762 -0.155 0.000 1.383 44 H HN 0.279 nan 8.280 nan 0.000 0.508 45 R N 0.511 120.728 120.500 -0.472 0.000 2.127 45 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 45 R C 1.953 178.086 176.300 -0.277 0.000 1.134 45 R CA 1.098 56.925 56.100 -0.455 0.000 0.975 45 R CB -0.255 29.807 30.300 -0.397 0.000 0.865 45 R HN 0.462 nan 8.270 nan 0.000 0.447 46 R N -0.217 120.175 120.500 -0.179 0.000 2.313 46 R HA 0.054 4.394 4.340 -0.000 0.000 0.199 46 R C 0.829 177.066 176.300 -0.105 0.000 0.958 46 R CA 0.576 56.615 56.100 -0.101 0.000 1.047 46 R CB 0.243 30.525 30.300 -0.030 0.000 0.955 46 R HN 0.387 nan 8.270 nan 0.000 0.481 47 G N 1.551 110.253 108.800 -0.164 0.000 2.148 47 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 47 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 47 G C 0.181 175.047 174.900 -0.055 0.000 0.981 47 G CA -0.165 44.866 45.100 -0.115 0.000 0.670 47 G HN 0.255 nan 8.290 nan 0.000 0.528 48 I N 0.909 121.447 120.570 -0.053 0.000 2.474 48 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 48 I C 1.136 177.228 176.117 -0.040 0.000 1.048 48 I CA -0.575 60.697 61.300 -0.047 0.000 1.383 48 I CB 0.732 38.679 38.000 -0.088 0.000 1.412 48 I HN 0.034 nan 8.210 nan 0.000 0.531 49 R N 6.569 127.053 120.500 -0.025 0.000 2.357 49 R HA 0.577 4.917 4.340 -0.000 0.000 0.296 49 R C -0.879 175.364 176.300 -0.096 0.000 1.052 49 R CA -0.532 55.530 56.100 -0.062 0.000 0.988 49 R CB 1.025 31.294 30.300 -0.051 0.000 1.025 49 R HN 0.513 nan 8.270 nan 0.000 0.469 50 I N 3.467 123.894 120.570 -0.237 0.000 2.362 50 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 50 I C -0.808 175.053 176.117 -0.426 0.000 0.994 50 I CA -0.739 60.416 61.300 -0.242 0.000 1.158 50 I CB 0.923 38.801 38.000 -0.203 0.000 1.315 50 I HN 0.409 nan 8.210 nan 0.000 0.451 51 Y N 5.079 125.253 120.300 -0.211 0.000 2.387 51 Y HA 0.668 5.218 4.550 -0.000 0.000 0.336 51 Y C -0.013 175.742 175.900 -0.241 0.000 1.067 51 Y CA -0.740 57.242 58.100 -0.197 0.000 1.114 51 Y CB 1.930 40.315 38.460 -0.125 0.000 1.208 51 Y HN 0.175 nan 8.280 nan 0.000 0.458 52 V N 4.131 123.971 119.914 -0.125 0.000 2.789 52 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 52 V C -2.486 173.584 176.094 -0.040 0.000 1.073 52 V CA -2.737 59.456 62.300 -0.178 0.000 0.921 52 V CB 2.276 33.846 31.823 -0.423 0.000 1.009 52 V HN 0.555 nan 8.190 nan 0.000 0.426 53 P HA -0.018 nan 4.420 nan 0.000 0.262 53 P C 0.468 177.786 177.300 0.030 0.000 1.182 53 P CA 0.417 63.552 63.100 0.058 0.000 0.761 53 P CB 0.552 32.304 31.700 0.087 0.000 0.795 54 Q N 4.129 123.949 119.800 0.033 0.000 2.096 54 Q HA -0.315 4.025 4.340 -0.000 0.000 0.208 54 Q C 1.554 177.568 176.000 0.023 0.000 0.993 54 Q CA 2.124 57.940 55.803 0.022 0.000 0.862 54 Q CB -0.843 27.909 28.738 0.024 0.000 0.915 54 Q HN 0.369 nan 8.270 nan 0.000 0.416 55 Q N -0.510 119.308 119.800 0.029 0.000 2.291 55 Q HA -0.008 4.332 4.340 -0.000 0.000 0.206 55 Q C 1.666 177.692 176.000 0.045 0.000 0.976 55 Q CA 1.436 57.258 55.803 0.032 0.000 0.875 55 Q CB 0.049 28.803 28.738 0.027 0.000 0.927 55 Q HN 0.426 nan 8.270 nan 0.000 0.450 56 S N -0.143 115.590 115.700 0.056 0.000 2.535 56 S HA 0.166 4.636 4.470 -0.000 0.000 0.214 56 S C 1.814 176.478 174.600 0.108 0.000 0.980 56 S CA -0.252 58.003 58.200 0.091 0.000 0.907 56 S CB 0.224 63.497 63.200 0.121 0.000 0.790 56 S HN 0.267 nan 8.310 nan 0.000 0.510 57 I N 2.004 122.605 120.570 0.052 0.000 2.118 57 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 57 I C 2.510 178.680 176.117 0.089 0.000 1.070 57 I CA 1.398 62.722 61.300 0.040 0.000 1.327 57 I CB -0.277 37.718 38.000 -0.008 0.000 1.034 57 I HN 0.214 nan 8.210 nan 0.000 0.405 58 K N 1.613 122.053 120.400 0.065 0.000 2.001 58 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 58 K C 2.141 178.789 176.600 0.080 0.000 1.050 58 K CA 1.966 58.288 56.287 0.060 0.000 0.934 58 K CB -0.271 32.254 32.500 0.042 0.000 0.718 58 K HN 0.065 nan 8.250 nan 0.000 0.443 59 K N -0.842 119.611 120.400 0.088 0.000 2.009 59 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 59 K C 2.127 178.790 176.600 0.105 0.000 1.049 59 K CA 1.900 58.236 56.287 0.080 0.000 0.929 59 K CB -0.413 32.133 32.500 0.076 0.000 0.714 59 K HN 0.201 nan 8.250 nan 0.000 0.440 60 F N 2.195 122.148 119.950 0.004 0.000 2.126 60 F HA -0.180 4.347 4.527 0.000 0.000 0.299 60 F C 1.893 177.688 175.800 -0.009 0.000 1.096 60 F CA 1.716 59.716 58.000 0.000 0.000 1.255 60 F CB -0.017 38.980 39.000 -0.005 0.000 0.997 60 F HN 0.171 nan 8.300 nan 0.000 0.479 61 E N -0.280 120.081 120.200 0.269 0.000 2.338 61 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 61 E C 1.886 178.526 176.600 0.067 0.000 1.007 61 E CA 0.891 57.386 56.400 0.159 0.000 0.849 61 E CB -0.140 29.619 29.700 0.098 0.000 0.774 61 E HN 0.605 nan 8.360 nan 0.000 0.506 62 E N 0.140 120.362 120.200 0.037 0.000 2.204 62 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 62 E C 2.018 178.609 176.600 -0.015 0.000 0.989 62 E CA 1.155 57.560 56.400 0.008 0.000 0.824 62 E CB 0.066 29.766 29.700 0.000 0.000 0.756 62 E HN 0.145 nan 8.360 nan 0.000 0.477 63 S N -0.934 114.737 115.700 -0.049 0.000 2.561 63 S HA 0.104 4.574 4.470 -0.000 0.000 0.225 63 S C 1.694 176.289 174.600 -0.008 0.000 0.977 63 S CA 0.499 58.659 58.200 -0.066 0.000 0.926 63 S CB 0.365 63.465 63.200 -0.165 0.000 0.769 63 S HN 0.385 nan 8.310 nan 0.000 0.533 64 G N 1.189 109.999 108.800 0.016 0.000 2.241 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 64 G C 0.083 175.003 174.900 0.034 0.000 0.998 64 G CA 0.020 45.145 45.100 0.042 0.000 0.621 64 G HN 0.595 nan 8.290 nan 0.000 0.519 65 I N 4.106 124.697 120.570 0.035 0.000 2.505 65 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 65 I C -1.411 174.679 176.117 -0.045 0.000 1.104 65 I CA -1.580 59.701 61.300 -0.033 0.000 1.387 65 I CB 0.598 38.661 38.000 0.106 0.000 1.404 65 I HN -0.001 nan 8.210 nan 0.000 0.528 66 P HA 0.093 nan 4.420 nan 0.000 0.271 66 P C -0.580 176.595 177.300 -0.207 0.000 1.216 66 P CA -0.094 62.884 63.100 -0.203 0.000 0.776 66 P CB 1.031 32.584 31.700 -0.244 0.000 0.881 67 V N 2.593 122.393 119.914 -0.190 0.000 2.398 67 V HA 0.344 4.464 4.120 -0.000 0.000 0.286 67 V C 1.392 177.286 176.094 -0.333 0.000 1.026 67 V CA -0.118 62.002 62.300 -0.300 0.000 0.868 67 V CB 1.023 32.672 31.823 -0.290 0.000 0.982 67 V HN 0.689 nan 8.190 nan 0.000 0.443 68 A N 3.591 126.085 122.820 -0.544 0.000 2.072 68 A HA 0.625 4.945 4.320 -0.000 0.000 0.216 68 A C 1.082 178.365 177.584 -0.503 0.000 1.156 68 A CA 1.108 52.779 52.037 -0.609 0.000 0.701 68 A CB -0.127 18.295 19.000 -0.964 0.000 0.816 68 A HN 1.413 nan 8.150 nan 0.000 0.458 69 G N -2.035 106.495 108.800 -0.451 0.000 2.327 69 G HA2 0.419 4.379 3.960 -0.000 0.000 0.291 69 G HA3 0.419 4.379 3.960 -0.000 0.000 0.291 69 G C -0.207 174.752 174.900 0.099 0.000 1.290 69 G CA 0.007 45.079 45.100 -0.047 0.000 0.857 69 G HN 0.803 nan 8.290 nan 0.000 0.520 70 T N -1.961 112.686 114.554 0.154 0.000 2.816 70 T HA 0.485 4.835 4.350 -0.000 0.000 0.282 70 T C 1.521 176.313 174.700 0.153 0.000 0.993 70 T CA 0.367 62.534 62.100 0.112 0.000 0.994 70 T CB 1.384 70.296 68.868 0.072 0.000 1.025 70 T HN 0.957 nan 8.240 nan 0.000 0.529 71 V N 1.277 121.251 119.914 0.098 0.000 2.594 71 V HA -0.098 4.022 4.120 -0.000 0.000 0.253 71 V C 2.749 178.865 176.094 0.037 0.000 1.069 71 V CA 1.776 64.112 62.300 0.059 0.000 1.082 71 V CB -0.907 30.968 31.823 0.086 0.000 0.680 71 V HN 0.880 nan 8.190 nan 0.000 0.469 72 E N -0.392 119.851 120.200 0.071 0.000 2.158 72 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 72 E C 1.843 178.446 176.600 0.006 0.000 0.982 72 E CA 1.020 57.456 56.400 0.060 0.000 0.823 72 E CB -0.192 29.550 29.700 0.069 0.000 0.766 72 E HN 0.585 nan 8.360 nan 0.000 0.468 73 D N 1.346 121.756 120.400 0.016 0.000 2.106 73 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 73 D C 2.019 178.216 176.300 -0.172 0.000 0.997 73 D CA 0.797 54.798 54.000 0.002 0.000 0.834 73 D CB -0.326 40.554 40.800 0.134 0.000 0.956 73 D HN 0.082 nan 8.370 nan 0.000 0.448 74 L N 0.730 121.715 121.223 -0.396 0.000 2.017 74 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 74 L C 2.202 178.866 176.870 -0.343 0.000 1.073 74 L CA 1.425 55.850 54.840 -0.691 0.000 0.745 74 L CB -0.563 40.962 42.059 -0.890 0.000 0.894 74 L HN 0.028 nan 8.230 nan 0.000 0.432 75 I N -0.553 119.907 120.570 -0.183 0.000 2.226 75 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 75 I C 2.566 178.635 176.117 -0.080 0.000 1.100 75 I CA 1.564 62.805 61.300 -0.098 0.000 1.374 75 I CB -0.412 37.625 38.000 0.062 0.000 1.057 75 I HN 0.275 nan 8.210 nan 0.000 0.413 76 K N 0.380 120.747 120.400 -0.056 0.000 2.147 76 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 76 K C 1.621 178.184 176.600 -0.061 0.000 1.049 76 K CA 1.764 58.029 56.287 -0.037 0.000 0.936 76 K CB -0.027 32.463 32.500 -0.017 0.000 0.722 76 K HN 0.437 nan 8.250 nan 0.000 0.446 77 T N -1.909 112.587 114.554 -0.096 0.000 3.244 77 T HA 0.240 4.590 4.350 -0.000 0.000 0.254 77 T C 0.162 174.795 174.700 -0.110 0.000 1.024 77 T CA -0.643 61.403 62.100 -0.089 0.000 0.920 77 T CB 0.468 69.289 68.868 -0.079 0.000 1.042 77 T HN -0.143 nan 8.240 nan 0.000 0.572 78 S N 0.650 116.275 115.700 -0.126 0.000 2.677 78 S HA 0.467 4.937 4.470 -0.000 0.000 0.304 78 S C 0.029 174.560 174.600 -0.114 0.000 1.108 78 S CA -0.843 57.279 58.200 -0.130 0.000 0.944 78 S CB 1.841 64.938 63.200 -0.172 0.000 1.127 78 S HN 0.246 nan 8.310 nan 0.000 0.511 79 D N 0.338 120.669 120.400 -0.115 0.000 2.366 79 D HA 0.313 4.953 4.640 -0.000 0.000 0.205 79 D C 0.165 176.376 176.300 -0.149 0.000 1.022 79 D CA 0.546 54.479 54.000 -0.112 0.000 0.868 79 D CB 0.725 41.469 40.800 -0.094 0.000 0.953 79 D HN 0.329 nan 8.370 nan 0.000 0.514 80 I N 0.132 120.593 120.570 -0.181 0.000 2.828 80 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 80 I C -1.971 173.976 176.117 -0.285 0.000 1.459 80 I CA -0.718 60.438 61.300 -0.240 0.000 1.015 80 I CB 2.368 40.233 38.000 -0.224 0.000 1.345 80 I HN -0.426 nan 8.210 nan 0.000 0.449 81 V N 6.925 126.596 119.914 -0.404 0.000 2.384 81 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 81 V C -0.292 175.544 176.094 -0.431 0.000 1.020 81 V CA -0.651 61.373 62.300 -0.459 0.000 0.850 81 V CB 1.595 32.969 31.823 -0.748 0.000 0.987 81 V HN 0.424 nan 8.190 nan 0.000 0.436 82 V N 4.483 124.220 119.914 -0.296 0.000 2.353 82 V HA 0.226 4.346 4.120 -0.000 0.000 0.264 82 V C 0.202 176.165 176.094 -0.218 0.000 1.049 82 V CA -0.258 61.897 62.300 -0.242 0.000 0.896 82 V CB 1.196 32.927 31.823 -0.153 0.000 1.025 82 V HN 0.888 nan 8.190 nan 0.000 0.475 83 D N 4.390 124.633 120.400 -0.262 0.000 2.313 83 D HA 0.173 4.813 4.640 -0.000 0.000 0.239 83 D C 0.658 176.946 176.300 -0.020 0.000 1.142 83 D CA -0.167 53.751 54.000 -0.136 0.000 0.847 83 D CB 1.758 42.466 40.800 -0.153 0.000 1.082 83 D HN 0.634 nan 8.370 nan 0.000 0.480 84 T N -0.123 114.435 114.554 0.006 0.000 3.331 84 T HA 0.154 4.504 4.350 -0.000 0.000 0.282 84 T C 0.842 175.578 174.700 0.061 0.000 1.010 84 T CA -0.600 61.521 62.100 0.036 0.000 0.928 84 T CB -0.211 68.661 68.868 0.008 0.000 1.154 84 T HN 0.359 nan 8.240 nan 0.000 0.516 85 T N 0.780 115.390 114.554 0.095 0.000 2.813 85 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 85 T C -2.509 172.260 174.700 0.114 0.000 1.036 85 T CA -1.207 60.964 62.100 0.118 0.000 1.044 85 T CB -0.144 68.832 68.868 0.179 0.000 0.993 85 T HN 0.057 nan 8.240 nan 0.000 0.535 86 P HA 0.151 nan 4.420 nan 0.000 0.269 86 P C -0.233 177.113 177.300 0.076 0.000 1.215 86 P CA -0.365 62.783 63.100 0.080 0.000 0.780 86 P CB -0.049 31.694 31.700 0.071 0.000 0.898 87 N N 1.233 119.966 118.700 0.054 0.000 2.132 87 N HA 0.063 4.803 4.740 -0.000 0.000 0.280 87 N C 1.389 176.912 175.510 0.023 0.000 1.318 87 N CA 1.269 54.337 53.050 0.030 0.000 0.822 87 N CB -0.285 38.206 38.487 0.007 0.000 1.058 87 N HN 0.797 nan 8.380 nan 0.000 0.489 88 G N 0.403 109.211 108.800 0.013 0.000 2.299 88 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.237 88 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.237 88 G C 0.865 175.776 174.900 0.018 0.000 1.027 88 G CA 0.309 45.407 45.100 -0.003 0.000 0.619 88 G HN 0.429 nan 8.290 nan 0.000 0.513 89 V N 1.720 121.676 119.914 0.071 0.000 2.719 89 V HA 0.193 4.313 4.120 -0.000 0.000 0.252 89 V C 2.959 179.177 176.094 0.207 0.000 1.065 89 V CA 2.530 64.901 62.300 0.117 0.000 1.086 89 V CB -0.705 31.221 31.823 0.173 0.000 0.700 89 V HN 0.704 nan 8.190 nan 0.000 0.467 90 G N 0.422 109.364 108.800 0.237 0.000 2.446 90 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 90 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 90 G C 1.762 176.778 174.900 0.194 0.000 1.168 90 G CA 1.051 46.398 45.100 0.412 0.000 0.771 90 G HN 0.585 nan 8.290 nan 0.000 0.551 91 A N 0.161 122.951 122.820 -0.049 0.000 1.972 91 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 91 A C 2.318 179.833 177.584 -0.114 0.000 1.169 91 A CA 1.902 53.846 52.037 -0.156 0.000 0.635 91 A CB -0.352 18.553 19.000 -0.158 0.000 0.810 91 A HN 0.486 nan 8.150 nan 0.000 0.446 92 Q N -2.169 117.578 119.800 -0.089 0.000 2.172 92 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 92 Q C 1.522 177.343 176.000 -0.299 0.000 0.964 92 Q CA 1.373 57.066 55.803 -0.183 0.000 0.855 92 Q CB -0.165 28.450 28.738 -0.205 0.000 0.918 92 Q HN 0.838 nan 8.270 nan 0.000 0.444 93 Y N 0.403 120.613 120.300 -0.150 0.000 2.475 93 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 93 Y C 2.162 177.686 175.900 -0.626 0.000 1.121 93 Y CA 0.708 58.578 58.100 -0.383 0.000 1.257 93 Y CB 0.206 38.432 38.460 -0.391 0.000 1.026 93 Y HN -0.053 nan 8.280 nan 0.000 0.555 94 K N 1.411 121.723 120.400 -0.146 0.000 2.059 94 K HA -0.178 4.142 4.320 -0.000 0.000 0.212 94 K C -0.945 175.568 176.600 -0.145 0.000 1.050 94 K CA 1.986 58.232 56.287 -0.067 0.000 0.927 94 K CB -1.412 31.012 32.500 -0.126 0.000 0.714 94 K HN 0.137 nan 8.250 nan 0.000 0.447 95 P HA -0.112 nan 4.420 nan 0.000 0.220 95 P C 1.259 178.514 177.300 -0.074 0.000 1.148 95 P CA 1.292 64.329 63.100 -0.106 0.000 0.803 95 P CB -0.013 31.621 31.700 -0.110 0.000 0.782 96 I N -1.728 118.758 120.570 -0.141 0.000 2.233 96 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 96 I C 2.531 178.701 176.117 0.089 0.000 1.093 96 I CA 1.331 62.597 61.300 -0.058 0.000 1.380 96 I CB -0.808 37.157 38.000 -0.059 0.000 1.067 96 I HN -0.141 nan 8.210 nan 0.000 0.413 97 Y N 0.815 121.208 120.300 0.155 0.000 2.128 97 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 97 Y C 2.451 178.471 175.900 0.199 0.000 1.154 97 Y CA 0.843 59.052 58.100 0.182 0.000 1.149 97 Y CB -1.214 37.420 38.460 0.290 0.000 0.976 97 Y HN 0.079 nan 8.280 nan 0.000 0.505 98 L N -0.212 121.197 121.223 0.309 0.000 1.971 98 L HA -0.355 3.985 4.340 -0.000 0.000 0.215 98 L C 2.674 179.638 176.870 0.156 0.000 1.072 98 L CA 2.134 57.107 54.840 0.221 0.000 0.758 98 L CB -0.662 41.440 42.059 0.071 0.000 0.889 98 L HN 0.262 nan 8.230 nan 0.000 0.433 99 Q N -0.078 119.783 119.800 0.103 0.000 2.152 99 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 99 Q C 1.974 178.023 176.000 0.082 0.000 0.985 99 Q CA 1.593 57.440 55.803 0.072 0.000 0.863 99 Q CB -0.048 28.718 28.738 0.045 0.000 0.904 99 Q HN 0.531 nan 8.270 nan 0.000 0.422 100 L N -0.028 121.263 121.223 0.113 0.000 2.592 100 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 100 L C 0.011 176.930 176.870 0.083 0.000 1.127 100 L CA 0.059 54.955 54.840 0.092 0.000 0.884 100 L CB 0.050 42.172 42.059 0.104 0.000 1.065 100 L HN 0.284 nan 8.230 nan 0.000 0.457 101 Q N 0.726 120.593 119.800 0.111 0.000 2.470 101 Q HA -0.149 4.191 4.340 -0.000 0.000 0.294 101 Q C -0.502 175.524 176.000 0.043 0.000 1.356 101 Q CA 0.417 56.272 55.803 0.085 0.000 0.805 101 Q CB -1.113 27.651 28.738 0.044 0.000 1.157 101 Q HN 0.370 nan 8.270 nan 0.000 0.431 102 R N 1.165 121.711 120.500 0.077 0.000 2.387 102 R HA 0.371 4.711 4.340 -0.000 0.000 0.314 102 R C 0.142 176.343 176.300 -0.164 0.000 0.958 102 R CA -1.019 55.052 56.100 -0.050 0.000 0.846 102 R CB 0.952 31.205 30.300 -0.079 0.000 1.147 102 R HN 0.142 nan 8.270 nan 0.000 0.447 103 N N 0.899 119.405 118.700 -0.324 0.000 2.307 103 N HA 0.301 5.041 4.740 -0.000 0.000 0.230 103 N C -0.470 174.756 175.510 -0.473 0.000 1.297 103 N CA 0.365 53.079 53.050 -0.560 0.000 0.884 103 N CB 0.515 38.756 38.487 -0.410 0.000 1.115 103 N HN 0.687 nan 8.380 nan 0.000 0.436 104 A N 0.354 122.904 122.820 -0.450 0.000 2.566 104 A HA 0.529 4.849 4.320 -0.000 0.000 0.297 104 A C -1.471 175.872 177.584 -0.401 0.000 1.059 104 A CA -0.673 51.083 52.037 -0.467 0.000 0.691 104 A CB 1.022 19.623 19.000 -0.667 0.000 1.282 104 A HN 0.410 nan 8.150 nan 0.000 0.401 105 I N 1.694 121.987 120.570 -0.462 0.000 2.354 105 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 105 I C -0.860 175.042 176.117 -0.359 0.000 0.989 105 I CA -0.236 60.883 61.300 -0.303 0.000 1.188 105 I CB 0.642 38.496 38.000 -0.244 0.000 1.342 105 I HN 0.540 nan 8.210 nan 0.000 0.457 106 F N 3.648 123.615 119.950 0.028 0.000 2.523 106 F HA 0.456 4.983 4.527 -0.000 0.000 0.329 106 F C 0.800 176.624 175.800 0.041 0.000 1.061 106 F CA -0.662 57.373 58.000 0.058 0.000 0.967 106 F CB 1.013 40.063 39.000 0.085 0.000 1.218 106 F HN 0.352 nan 8.300 nan 0.000 0.480 107 Q N 0.261 120.219 119.800 0.263 0.000 2.185 107 Q HA 0.302 4.642 4.340 -0.000 0.000 0.225 107 Q C 1.176 177.261 176.000 0.143 0.000 0.983 107 Q CA -0.096 55.803 55.803 0.160 0.000 0.950 107 Q CB 0.658 29.465 28.738 0.114 0.000 1.176 107 Q HN 0.899 nan 8.270 nan 0.000 0.510 108 G N -0.234 108.632 108.800 0.109 0.000 2.625 108 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.214 108 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.214 108 G C 0.924 175.836 174.900 0.020 0.000 1.132 108 G CA 0.630 45.780 45.100 0.084 0.000 0.782 108 G HN 0.618 nan 8.290 nan 0.000 0.538 109 G N -0.442 108.362 108.800 0.007 0.000 3.042 109 G HA2 0.205 4.165 3.960 -0.000 0.000 0.212 109 G HA3 0.205 4.165 3.960 -0.000 0.000 0.212 109 G C 0.486 175.354 174.900 -0.054 0.000 1.166 109 G CA -0.248 44.819 45.100 -0.055 0.000 0.767 109 G HN 0.259 nan 8.290 nan 0.000 0.546 110 E N 0.738 120.926 120.200 -0.021 0.000 2.318 110 E HA 0.280 4.630 4.350 -0.000 0.000 0.265 110 E C -0.113 176.434 176.600 -0.088 0.000 1.069 110 E CA -0.311 56.054 56.400 -0.059 0.000 0.893 110 E CB 1.197 30.849 29.700 -0.081 0.000 1.076 110 E HN 0.101 nan 8.360 nan 0.000 0.414 111 K N 0.589 120.921 120.400 -0.112 0.000 2.326 111 K HA 0.159 4.479 4.320 -0.000 0.000 0.275 111 K C 1.076 177.617 176.600 -0.098 0.000 1.018 111 K CA 0.082 56.310 56.287 -0.099 0.000 0.962 111 K CB 0.741 33.182 32.500 -0.098 0.000 0.953 111 K HN 0.542 nan 8.250 nan 0.000 0.475 112 A N 3.310 126.095 122.820 -0.058 0.000 1.958 112 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 112 A C 1.775 179.329 177.584 -0.051 0.000 1.178 112 A CA 2.043 54.060 52.037 -0.032 0.000 0.642 112 A CB -0.644 18.353 19.000 -0.005 0.000 0.816 112 A HN 0.952 nan 8.150 nan 0.000 0.453 113 E N -0.219 119.938 120.200 -0.071 0.000 2.463 113 E HA -0.086 4.264 4.350 -0.000 0.000 0.201 113 E C 1.517 178.032 176.600 -0.141 0.000 1.045 113 E CA 1.076 57.427 56.400 -0.082 0.000 0.872 113 E CB -0.451 29.202 29.700 -0.078 0.000 0.797 113 E HN 0.341 nan 8.360 nan 0.000 0.538 114 V N 0.630 120.410 119.914 -0.224 0.000 2.548 114 V HA 0.040 4.160 4.120 -0.000 0.000 0.249 114 V C 1.076 176.972 176.094 -0.329 0.000 1.055 114 V CA 1.238 63.283 62.300 -0.426 0.000 1.065 114 V CB -0.003 31.366 31.823 -0.757 0.000 0.681 114 V HN 0.475 nan 8.190 nan 0.000 0.462 115 A N -0.809 121.949 122.820 -0.103 0.000 2.288 115 A HA 0.505 4.825 4.320 -0.000 0.000 0.328 115 A C 0.499 178.152 177.584 0.116 0.000 1.123 115 A CA -0.094 52.021 52.037 0.131 0.000 0.861 115 A CB 0.649 19.764 19.000 0.193 0.000 1.272 115 A HN 0.311 nan 8.150 nan 0.000 0.490 116 D N -0.514 119.998 120.400 0.187 0.000 2.333 116 D HA 0.211 4.851 4.640 -0.000 0.000 0.208 116 D C 0.148 176.506 176.300 0.097 0.000 0.984 116 D CA 1.039 55.117 54.000 0.129 0.000 0.873 116 D CB 0.462 41.352 40.800 0.150 0.000 0.935 116 D HN 0.427 nan 8.370 nan 0.000 0.521 117 I N -0.761 119.874 120.570 0.108 0.000 2.947 117 I HA 0.147 4.317 4.170 -0.000 0.000 0.301 117 I C -1.389 174.804 176.117 0.127 0.000 1.453 117 I CA -0.423 60.936 61.300 0.099 0.000 0.984 117 I CB 2.111 40.167 38.000 0.095 0.000 1.333 117 I HN -0.354 nan 8.210 nan 0.000 0.475 118 S N 4.085 119.863 115.700 0.130 0.000 2.549 118 S HA 0.703 5.173 4.470 -0.000 0.000 0.297 118 S C -1.193 173.542 174.600 0.225 0.000 1.115 118 S CA -0.376 57.920 58.200 0.161 0.000 1.059 118 S CB 1.570 64.839 63.200 0.116 0.000 1.046 118 S HN 0.387 nan 8.310 nan 0.000 0.506 119 F N 1.212 121.191 119.950 0.047 0.000 2.588 119 F HA 0.685 5.212 4.527 -0.000 0.000 0.310 119 F C -0.572 175.258 175.800 0.049 0.000 1.082 119 F CA -0.316 57.708 58.000 0.039 0.000 0.929 119 F CB 1.908 40.921 39.000 0.022 0.000 1.254 119 F HN 0.472 nan 8.300 nan 0.000 0.455 120 S N 3.365 118.747 115.700 -0.529 0.000 2.689 120 S HA 0.587 5.057 4.470 -0.000 0.000 0.274 120 S C 0.288 174.402 174.600 -0.810 0.000 1.176 120 S CA 0.048 57.984 58.200 -0.440 0.000 1.014 120 S CB 1.189 64.304 63.200 -0.142 0.000 1.071 120 S HN 1.114 nan 8.310 nan 0.000 0.478 121 A N 4.059 126.444 122.820 -0.724 0.000 2.024 121 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 121 A C 1.472 178.940 177.584 -0.193 0.000 1.164 121 A CA 1.432 53.231 52.037 -0.396 0.000 0.643 121 A CB -0.418 18.650 19.000 0.114 0.000 0.806 121 A HN 0.705 nan 8.150 nan 0.000 0.451 122 L N -1.601 119.526 121.223 -0.160 0.000 2.599 122 L HA 0.033 4.373 4.340 -0.000 0.000 0.230 122 L C 1.710 178.515 176.870 -0.109 0.000 1.141 122 L CA 0.795 55.569 54.840 -0.109 0.000 0.877 122 L CB -0.296 41.711 42.059 -0.088 0.000 1.009 122 L HN 0.532 nan 8.230 nan 0.000 0.447 123 c N -0.780 117.729 118.600 -0.152 0.000 2.403 123 c HA 0.257 4.827 4.570 -0.000 0.000 0.380 123 c C 1.370 175.400 174.090 -0.099 0.000 1.490 123 c CA 0.065 56.327 56.329 -0.111 0.000 2.457 123 c CB -0.124 42.326 42.510 -0.101 0.000 2.341 123 c HN 0.653 nan 8.230 nan 0.000 0.626 124 N N 0.067 118.668 118.700 -0.165 0.000 2.571 124 N HA 0.063 4.803 4.740 -0.000 0.000 0.298 124 N C 0.220 175.709 175.510 -0.035 0.000 1.671 124 N CA -0.363 52.642 53.050 -0.075 0.000 0.900 124 N CB -0.901 37.558 38.487 -0.047 0.000 1.365 124 N HN 0.518 nan 8.380 nan 0.000 0.493 125 Y N 2.167 122.368 120.300 -0.164 0.000 2.128 125 Y HA -0.130 4.420 4.550 -0.000 0.000 0.284 125 Y C 1.392 177.352 175.900 0.101 0.000 1.154 125 Y CA 1.929 60.046 58.100 0.028 0.000 1.149 125 Y CB -0.241 38.243 38.460 0.040 0.000 0.976 125 Y HN 0.107 nan 8.280 nan 0.000 0.505 126 N N 0.584 119.480 118.700 0.326 0.000 2.149 126 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 126 N C 1.523 177.093 175.510 0.099 0.000 1.019 126 N CA 1.738 54.917 53.050 0.215 0.000 0.857 126 N CB -0.454 38.121 38.487 0.147 0.000 0.997 126 N HN 0.460 nan 8.380 nan 0.000 0.426 127 E N 0.410 120.655 120.200 0.075 0.000 2.268 127 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 127 E C 1.612 178.238 176.600 0.044 0.000 0.995 127 E CA 0.877 57.308 56.400 0.051 0.000 0.836 127 E CB -0.180 29.547 29.700 0.045 0.000 0.763 127 E HN 0.403 nan 8.360 nan 0.000 0.491 128 A N 0.229 123.076 122.820 0.046 0.000 2.178 128 A HA 0.109 4.429 4.320 -0.000 0.000 0.211 128 A C 0.771 178.307 177.584 -0.079 0.000 1.157 128 A CA -0.196 51.853 52.037 0.021 0.000 0.780 128 A CB -0.248 18.836 19.000 0.140 0.000 0.828 128 A HN 0.146 nan 8.150 nan 0.000 0.476 129 L N -0.062 121.108 121.223 -0.089 0.000 2.640 129 L HA 0.162 4.502 4.340 -0.000 0.000 0.280 129 L C 1.650 178.486 176.870 -0.058 0.000 1.229 129 L CA 1.241 56.029 54.840 -0.086 0.000 0.919 129 L CB 0.058 42.116 42.059 -0.002 0.000 1.168 129 L HN 0.606 nan 8.230 nan 0.000 0.496 130 G N 1.705 110.459 108.800 -0.077 0.000 2.245 130 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 130 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 130 G C 0.389 175.244 174.900 -0.074 0.000 0.985 130 G CA -0.200 44.861 45.100 -0.066 0.000 0.625 130 G HN 0.479 nan 8.290 nan 0.000 0.536 131 K N 0.955 121.312 120.400 -0.072 0.000 2.451 131 K HA 0.195 4.515 4.320 -0.000 0.000 0.280 131 K C 1.411 177.938 176.600 -0.122 0.000 1.020 131 K CA 0.149 56.403 56.287 -0.055 0.000 1.008 131 K CB 0.815 33.304 32.500 -0.019 0.000 0.917 131 K HN 0.424 nan 8.250 nan 0.000 0.478 132 K N 1.667 121.976 120.400 -0.152 0.000 2.228 132 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 132 K C -0.043 176.165 176.600 -0.654 0.000 1.051 132 K CA 1.120 57.169 56.287 -0.396 0.000 0.960 132 K CB 0.130 32.373 32.500 -0.428 0.000 0.743 132 K HN 0.390 nan 8.250 nan 0.000 0.458 133 Y N 0.500 120.822 120.300 0.037 0.000 2.326 133 Y HA 0.401 4.951 4.550 -0.000 0.000 0.329 133 Y C -0.307 175.659 175.900 0.109 0.000 0.973 133 Y CA -0.868 57.302 58.100 0.116 0.000 1.162 133 Y CB 1.186 39.786 38.460 0.233 0.000 1.147 133 Y HN -0.167 nan 8.280 nan 0.000 0.456 134 I N 3.574 124.258 120.570 0.190 0.000 2.465 134 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 134 I C -0.319 175.915 176.117 0.194 0.000 1.014 134 I CA -1.047 60.320 61.300 0.111 0.000 1.093 134 I CB 2.202 40.141 38.000 -0.102 0.000 1.267 134 I HN 0.449 nan 8.210 nan 0.000 0.431 135 R N 5.617 126.241 120.500 0.207 0.000 2.204 135 R HA 0.476 4.816 4.340 -0.000 0.000 0.341 135 R C -1.088 175.323 176.300 0.184 0.000 1.035 135 R CA -0.499 55.732 56.100 0.218 0.000 0.887 135 R CB 1.074 31.471 30.300 0.162 0.000 1.114 135 R HN 0.474 nan 8.270 nan 0.000 0.473 136 V N 6.054 126.064 119.914 0.159 0.000 2.572 136 V HA 0.016 4.136 4.120 -0.000 0.000 0.291 136 V C 0.772 176.975 176.094 0.182 0.000 1.039 136 V CA -0.300 62.118 62.300 0.195 0.000 1.055 136 V CB 1.152 33.057 31.823 0.137 0.000 0.969 136 V HN 0.580 nan 8.190 nan 0.000 0.482 137 V N 3.265 123.294 119.914 0.192 0.000 3.051 137 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 137 V C 0.787 176.971 176.094 0.150 0.000 1.083 137 V CA -0.227 62.165 62.300 0.154 0.000 1.104 137 V CB 1.079 32.986 31.823 0.141 0.000 1.027 137 V HN 1.033 nan 8.190 nan 0.000 0.483 138 S N 1.960 117.753 115.700 0.154 0.000 2.580 138 S HA -0.022 4.448 4.470 -0.000 0.000 0.261 138 S C 1.279 175.988 174.600 0.182 0.000 1.366 138 S CA 0.285 58.586 58.200 0.168 0.000 0.996 138 S CB 0.040 63.361 63.200 0.202 0.000 0.902 138 S HN 1.046 nan 8.310 nan 0.000 0.566 139 C N 1.348 120.760 119.300 0.187 0.000 2.398 139 C HA -0.084 4.376 4.460 -0.000 0.000 0.276 139 C C 2.780 177.899 174.990 0.216 0.000 1.222 139 C CA 0.881 60.013 59.018 0.189 0.000 1.746 139 C CB -1.833 26.043 27.740 0.226 0.000 2.039 139 C HN 0.886 nan 8.230 nan 0.000 0.470 140 N N 0.558 119.416 118.700 0.262 0.000 2.300 140 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 140 N C 1.731 177.443 175.510 0.338 0.000 1.016 140 N CA 1.519 54.767 53.050 0.330 0.000 0.876 140 N CB -0.587 38.021 38.487 0.201 0.000 0.979 140 N HN 0.551 nan 8.380 nan 0.000 0.432 141 T N 0.368 115.106 114.554 0.305 0.000 2.746 141 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 141 T C 1.944 176.738 174.700 0.156 0.000 1.039 141 T CA 1.465 63.707 62.100 0.236 0.000 1.142 141 T CB -0.543 68.448 68.868 0.206 0.000 0.866 141 T HN 0.245 nan 8.240 nan 0.000 0.444 142 T N 2.084 116.718 114.554 0.133 0.000 2.684 142 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 142 T C 2.427 177.137 174.700 0.016 0.000 1.036 142 T CA 1.277 63.421 62.100 0.074 0.000 1.148 142 T CB -0.594 68.322 68.868 0.081 0.000 0.863 142 T HN 0.464 nan 8.240 nan 0.000 0.436 143 A N 0.863 123.683 122.820 0.001 0.000 1.933 143 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 143 A C 2.311 179.806 177.584 -0.148 0.000 1.175 143 A CA 1.124 53.069 52.037 -0.153 0.000 0.628 143 A CB -0.791 18.050 19.000 -0.264 0.000 0.814 143 A HN 0.462 nan 8.150 nan 0.000 0.444 144 L N -0.670 120.586 121.223 0.054 0.000 1.994 144 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 144 L C 2.608 179.504 176.870 0.044 0.000 1.071 144 L CA 1.237 56.158 54.840 0.136 0.000 0.745 144 L CB -0.515 41.675 42.059 0.219 0.000 0.892 144 L HN 0.384 nan 8.230 nan 0.000 0.431 145 L N -0.737 120.505 121.223 0.033 0.000 2.012 145 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 145 L C 2.878 179.724 176.870 -0.041 0.000 1.073 145 L CA 1.408 56.249 54.840 0.001 0.000 0.748 145 L CB -0.555 41.505 42.059 0.003 0.000 0.891 145 L HN 0.242 nan 8.230 nan 0.000 0.431 146 R N -0.752 119.703 120.500 -0.074 0.000 2.073 146 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 146 R C 2.279 178.509 176.300 -0.116 0.000 1.134 146 R CA 1.915 57.953 56.100 -0.104 0.000 0.952 146 R CB -0.809 29.412 30.300 -0.131 0.000 0.850 146 R HN 0.348 nan 8.270 nan 0.000 0.433 147 T N 1.499 115.962 114.554 -0.152 0.000 2.708 147 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 147 T C 1.972 176.644 174.700 -0.046 0.000 1.037 147 T CA 1.228 63.248 62.100 -0.133 0.000 1.146 147 T CB -0.152 68.620 68.868 -0.159 0.000 0.865 147 T HN 0.126 nan 8.240 nan 0.000 0.435 148 I N 0.662 121.222 120.570 -0.017 0.000 2.110 148 I HA -0.181 3.989 4.170 -0.000 0.000 0.236 148 I C 2.718 178.829 176.117 -0.010 0.000 1.068 148 I CA 0.965 62.268 61.300 0.006 0.000 1.333 148 I CB -0.447 37.566 38.000 0.022 0.000 1.054 148 I HN 0.298 nan 8.210 nan 0.000 0.402 149 c N 0.355 118.942 118.600 -0.022 0.000 2.403 149 c HA -0.188 4.382 4.570 -0.000 0.000 0.277 149 c C 2.975 177.045 174.090 -0.034 0.000 1.248 149 c CA 1.624 57.936 56.329 -0.029 0.000 1.762 149 c CB -1.345 41.140 42.510 -0.042 0.000 2.014 149 c HN 0.552 nan 8.230 nan 0.000 0.486 150 T N 0.284 114.811 114.554 -0.044 0.000 2.857 150 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 150 T C 1.786 176.468 174.700 -0.031 0.000 1.048 150 T CA 1.228 63.300 62.100 -0.045 0.000 1.139 150 T CB -0.198 68.631 68.868 -0.065 0.000 0.874 150 T HN 0.375 nan 8.240 nan 0.000 0.455 151 V N 2.225 122.126 119.914 -0.021 0.000 2.667 151 V HA -0.079 4.041 4.120 -0.000 0.000 0.252 151 V C 2.385 178.477 176.094 -0.003 0.000 1.065 151 V CA 1.226 63.522 62.300 -0.007 0.000 1.083 151 V CB -0.649 31.180 31.823 0.010 0.000 0.692 151 V HN 0.424 nan 8.190 nan 0.000 0.468 152 N N 0.420 119.117 118.700 -0.004 0.000 2.364 152 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 152 N C 1.723 177.230 175.510 -0.005 0.000 1.022 152 N CA 1.174 54.222 53.050 -0.002 0.000 0.883 152 N CB -0.133 38.352 38.487 -0.003 0.000 0.965 152 N HN 0.449 nan 8.380 nan 0.000 0.438 153 K N -0.804 119.590 120.400 -0.011 0.000 2.211 153 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 153 K C 1.549 178.144 176.600 -0.008 0.000 1.050 153 K CA 0.783 57.063 56.287 -0.012 0.000 0.945 153 K CB 0.202 32.691 32.500 -0.018 0.000 0.732 153 K HN 0.057 nan 8.250 nan 0.000 0.451 154 V N -0.262 119.648 119.914 -0.006 0.000 2.535 154 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 154 V C 0.755 176.849 176.094 0.000 0.000 1.045 154 V CA 0.658 62.956 62.300 -0.004 0.000 1.058 154 V CB 0.557 32.379 31.823 -0.003 0.000 0.689 154 V HN 0.215 nan 8.190 nan 0.000 0.461 155 S N -0.839 114.862 115.700 0.003 0.000 2.558 155 S HA 0.394 4.864 4.470 -0.000 0.000 0.277 155 S C -0.997 173.608 174.600 0.008 0.000 1.143 155 S CA -0.976 57.228 58.200 0.006 0.000 0.865 155 S CB 1.391 64.596 63.200 0.008 0.000 1.102 155 S HN 0.268 nan 8.310 nan 0.000 0.454 156 K N 2.547 122.952 120.400 0.008 0.000 2.511 156 K HA 0.212 4.532 4.320 -0.000 0.000 0.280 156 K C -0.775 175.834 176.600 0.014 0.000 1.008 156 K CA 0.219 56.512 56.287 0.009 0.000 1.050 156 K CB 0.109 32.615 32.500 0.009 0.000 0.889 156 K HN 0.422 nan 8.250 nan 0.000 0.484 157 V N 6.323 126.246 119.914 0.015 0.000 2.389 157 V HA 0.063 4.183 4.120 -0.000 0.000 0.264 157 V C 0.864 176.971 176.094 0.022 0.000 1.049 157 V CA -0.228 62.085 62.300 0.021 0.000 0.932 157 V CB 0.960 32.797 31.823 0.023 0.000 1.011 157 V HN 0.878 nan 8.190 nan 0.000 0.475 158 E N 3.332 123.546 120.200 0.023 0.000 2.102 158 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 158 E C 0.686 177.300 176.600 0.023 0.000 0.971 158 E CA 0.542 56.955 56.400 0.021 0.000 0.821 158 E CB 0.591 30.304 29.700 0.020 0.000 0.777 158 E HN 0.574 nan 8.360 nan 0.000 0.460 159 K N 0.348 120.765 120.400 0.028 0.000 2.498 159 K HA 0.423 4.743 4.320 -0.000 0.000 0.254 159 K C -1.812 174.809 176.600 0.034 0.000 0.933 159 K CA -0.508 55.795 56.287 0.028 0.000 0.806 159 K CB 2.815 35.330 32.500 0.025 0.000 1.301 159 K HN -0.094 nan 8.250 nan 0.000 0.432 160 V N 4.713 124.647 119.914 0.034 0.000 2.569 160 V HA 0.598 4.718 4.120 -0.000 0.000 0.301 160 V C -1.644 174.469 176.094 0.032 0.000 1.044 160 V CA -0.662 61.663 62.300 0.040 0.000 0.874 160 V CB 1.727 33.582 31.823 0.053 0.000 1.002 160 V HN 0.733 nan 8.190 nan 0.000 0.424 161 R N 4.961 125.478 120.500 0.028 0.000 2.437 161 R HA 0.880 5.220 4.340 -0.000 0.000 0.310 161 R C -0.576 175.732 176.300 0.012 0.000 0.955 161 R CA -0.270 55.839 56.100 0.015 0.000 0.851 161 R CB 1.792 32.097 30.300 0.009 0.000 1.161 161 R HN 0.898 nan 8.270 nan 0.000 0.446 162 A N 1.522 124.337 122.820 -0.008 0.000 2.515 162 A HA 0.664 4.984 4.320 -0.000 0.000 0.298 162 A C -0.817 176.721 177.584 -0.078 0.000 1.059 162 A CA -0.593 51.426 52.037 -0.030 0.000 0.698 162 A CB 1.933 20.913 19.000 -0.033 0.000 1.289 162 A HN 0.472 nan 8.150 nan 0.000 0.404 163 T N 2.230 116.744 114.554 -0.066 0.000 2.770 163 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 163 T C -0.350 174.267 174.700 -0.138 0.000 0.988 163 T CA 0.136 62.185 62.100 -0.085 0.000 0.957 163 T CB 0.125 68.970 68.868 -0.038 0.000 0.930 163 T HN 0.411 nan 8.240 nan 0.000 0.443 164 I N 3.303 123.705 120.570 -0.280 0.000 2.312 164 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 164 I C -0.136 175.880 176.117 -0.168 0.000 1.008 164 I CA -0.879 60.175 61.300 -0.409 0.000 1.226 164 I CB 1.413 38.968 38.000 -0.742 0.000 1.371 164 I HN 0.254 nan 8.210 nan 0.000 0.468 165 V N 7.676 127.586 119.914 -0.007 0.000 2.320 165 V HA 0.280 4.400 4.120 -0.000 0.000 0.265 165 V C 0.514 176.684 176.094 0.126 0.000 1.048 165 V CA -0.497 61.846 62.300 0.071 0.000 0.865 165 V CB 0.205 32.120 31.823 0.154 0.000 1.043 165 V HN 0.639 nan 8.190 nan 0.000 0.474 166 R N 3.856 124.415 120.500 0.099 0.000 2.308 166 R HA 0.432 4.772 4.340 -0.000 0.000 0.305 166 R C 0.286 176.781 176.300 0.324 0.000 1.053 166 R CA -0.823 55.431 56.100 0.257 0.000 0.957 166 R CB 1.050 31.404 30.300 0.090 0.000 1.022 166 R HN 0.740 nan 8.270 nan 0.000 0.461 167 R N 2.028 122.792 120.500 0.440 0.000 2.590 167 R HA 0.142 4.482 4.340 -0.000 0.000 0.274 167 R C 0.622 177.022 176.300 0.167 0.000 1.061 167 R CA 0.516 56.717 56.100 0.168 0.000 1.081 167 R CB 0.331 30.651 30.300 0.033 0.000 0.984 167 R HN 0.664 nan 8.270 nan 0.000 0.448 168 A N 2.300 125.187 122.820 0.111 0.000 1.877 168 A HA 0.238 4.558 4.320 -0.000 0.000 0.216 168 A C 0.873 178.512 177.584 0.092 0.000 1.186 168 A CA 1.480 53.576 52.037 0.097 0.000 0.620 168 A CB -0.541 18.501 19.000 0.070 0.000 0.822 168 A HN 1.074 nan 8.150 nan 0.000 0.443 169 A N -1.377 121.488 122.820 0.075 0.000 2.608 169 A HA 0.538 4.858 4.320 -0.000 0.000 0.292 169 A C -1.674 175.942 177.584 0.053 0.000 1.066 169 A CA -0.711 51.366 52.037 0.067 0.000 0.676 169 A CB 0.452 19.488 19.000 0.060 0.000 1.277 169 A HN 0.141 nan 8.150 nan 0.000 0.413 170 D N 0.437 120.867 120.400 0.050 0.000 2.368 170 D HA 0.099 4.739 4.640 -0.000 0.000 0.240 170 D C 1.147 177.481 176.300 0.056 0.000 1.169 170 D CA 0.169 54.198 54.000 0.048 0.000 0.906 170 D CB 0.903 41.730 40.800 0.045 0.000 1.187 170 D HN 0.694 nan 8.370 nan 0.000 0.435 171 Q N 0.867 120.703 119.800 0.059 0.000 2.197 171 Q HA -0.221 4.119 4.340 -0.000 0.000 0.207 171 Q C 1.808 177.843 176.000 0.059 0.000 0.984 171 Q CA 1.647 57.483 55.803 0.055 0.000 0.869 171 Q CB 0.132 28.903 28.738 0.056 0.000 0.906 171 Q HN 0.446 nan 8.270 nan 0.000 0.426 172 K N 0.173 120.619 120.400 0.076 0.000 2.296 172 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 172 K C -0.452 176.206 176.600 0.096 0.000 1.048 172 K CA 0.413 56.758 56.287 0.098 0.000 0.966 172 K CB 0.106 32.696 32.500 0.151 0.000 0.754 172 K HN 0.190 nan 8.250 nan 0.000 0.466 173 E N 2.005 122.253 120.200 0.079 0.000 2.324 173 E HA 0.026 4.376 4.350 -0.000 0.000 0.271 173 E C 0.634 177.268 176.600 0.058 0.000 1.028 173 E CA -0.113 56.330 56.400 0.070 0.000 0.890 173 E CB 1.502 31.239 29.700 0.062 0.000 1.004 173 E HN 0.215 nan 8.360 nan 0.000 0.431 174 V N 0.017 119.964 119.914 0.055 0.000 3.477 174 V HA 0.146 4.266 4.120 -0.000 0.000 0.297 174 V C 0.915 177.031 176.094 0.037 0.000 1.433 174 V CA 0.034 62.359 62.300 0.042 0.000 1.052 174 V CB -0.107 31.737 31.823 0.036 0.000 0.895 174 V HN 0.472 nan 8.190 nan 0.000 0.438 175 K N 0.836 121.260 120.400 0.041 0.000 2.373 175 K HA 0.390 4.710 4.320 -0.000 0.000 0.202 175 K C 0.053 176.675 176.600 0.035 0.000 1.025 175 K CA -0.100 56.208 56.287 0.035 0.000 1.115 175 K CB 0.506 33.028 32.500 0.036 0.000 0.858 175 K HN 0.409 nan 8.250 nan 0.000 0.525 176 K N 0.639 121.062 120.400 0.039 0.000 2.207 176 K HA 0.365 4.685 4.320 -0.000 0.000 0.255 176 K C 0.078 176.701 176.600 0.038 0.000 0.941 176 K CA -0.580 55.731 56.287 0.040 0.000 0.825 176 K CB 2.139 34.667 32.500 0.047 0.000 1.119 176 K HN 0.051 nan 8.250 nan 0.000 0.430 177 G N 1.735 110.557 108.800 0.037 0.000 2.795 177 G HA2 0.531 4.491 3.960 -0.000 0.000 0.267 177 G HA3 0.531 4.491 3.960 -0.000 0.000 0.267 177 G C -2.492 172.433 174.900 0.041 0.000 1.362 177 G CA -0.940 44.181 45.100 0.035 0.000 1.048 177 G HN 0.371 nan 8.290 nan 0.000 0.547 178 P HA 0.349 nan 4.420 nan 0.000 0.281 178 P C 0.540 177.857 177.300 0.029 0.000 1.249 178 P CA -0.515 62.603 63.100 0.030 0.000 0.810 178 P CB 2.237 33.953 31.700 0.028 0.000 1.008 179 I N 0.676 121.260 120.570 0.024 0.000 2.353 179 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 179 I C 0.906 177.035 176.117 0.020 0.000 1.119 179 I CA 1.446 62.760 61.300 0.022 0.000 1.417 179 I CB -0.225 37.786 38.000 0.019 0.000 1.078 179 I HN 0.399 nan 8.210 nan 0.000 0.421 180 N N 0.315 119.025 118.700 0.017 0.000 2.839 180 N HA 0.226 4.966 4.740 -0.000 0.000 0.230 180 N C -1.392 174.125 175.510 0.012 0.000 1.388 180 N CA -0.021 53.038 53.050 0.014 0.000 0.747 180 N CB 0.987 39.480 38.487 0.011 0.000 1.411 180 N HN -0.022 nan 8.380 nan 0.000 0.556 181 S N 1.467 117.175 115.700 0.013 0.000 2.565 181 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 181 S C -1.830 172.777 174.600 0.012 0.000 1.144 181 S CA -0.631 57.576 58.200 0.011 0.000 0.849 181 S CB 0.587 63.795 63.200 0.013 0.000 1.103 181 S HN 0.287 nan 8.310 nan 0.000 0.455 182 L N 2.736 123.962 121.223 0.005 0.000 2.307 182 L HA 0.723 5.063 4.340 -0.000 0.000 0.282 182 L C -0.888 175.987 176.870 0.007 0.000 1.051 182 L CA -0.810 54.033 54.840 0.005 0.000 0.804 182 L CB 1.728 43.782 42.059 -0.008 0.000 1.197 182 L HN 0.414 nan 8.230 nan 0.000 0.431 183 V N 3.794 123.716 119.914 0.013 0.000 2.419 183 V HA 0.276 4.396 4.120 -0.000 0.000 0.287 183 V C -2.246 173.857 176.094 0.016 0.000 1.017 183 V CA -1.783 60.527 62.300 0.016 0.000 0.844 183 V CB 1.512 33.350 31.823 0.025 0.000 1.011 183 V HN 0.604 nan 8.190 nan 0.000 0.429 184 P HA 0.018 nan 4.420 nan 0.000 0.263 184 P C -0.549 176.763 177.300 0.020 0.000 1.168 184 P CA 0.568 63.672 63.100 0.007 0.000 0.759 184 P CB 0.361 32.063 31.700 0.003 0.000 0.782 185 D N 3.166 123.582 120.400 0.025 0.000 2.517 185 D HA 0.243 4.883 4.640 -0.000 0.000 0.263 185 D C -2.528 173.813 176.300 0.068 0.000 1.233 185 D CA -1.802 52.227 54.000 0.049 0.000 0.849 185 D CB 0.491 41.326 40.800 0.059 0.000 1.261 185 D HN 0.121 nan 8.370 nan 0.000 0.516 186 P HA 0.395 nan 4.420 nan 0.000 0.325 186 P C 0.437 177.751 177.300 0.023 0.000 1.298 186 P CA -0.424 62.699 63.100 0.040 0.000 0.771 186 P CB 1.105 32.830 31.700 0.041 0.000 1.389 187 A N -0.612 122.218 122.820 0.016 0.000 1.968 187 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 187 A C 1.158 178.746 177.584 0.006 0.000 1.169 187 A CA 1.514 53.555 52.037 0.007 0.000 0.638 187 A CB -1.834 17.169 19.000 0.005 0.000 0.812 187 A HN 0.699 nan 8.150 nan 0.000 0.446 188 T N -1.180 113.381 114.554 0.011 0.000 2.930 188 T HA 0.445 4.795 4.350 -0.000 0.000 0.306 188 T C -0.212 174.495 174.700 0.011 0.000 1.045 188 T CA -0.492 61.614 62.100 0.010 0.000 1.134 188 T CB 1.069 69.945 68.868 0.013 0.000 0.961 188 T HN 0.138 nan 8.240 nan 0.000 0.545 189 V N 5.499 125.417 119.914 0.006 0.000 2.435 189 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 189 V C -1.403 174.696 176.094 0.009 0.000 1.030 189 V CA -1.335 60.968 62.300 0.005 0.000 0.881 189 V CB 0.943 32.765 31.823 -0.002 0.000 0.983 189 V HN 0.996 nan 8.190 nan 0.000 0.445 190 P HA 0.508 nan 4.420 nan 0.000 0.285 190 P C -0.444 176.872 177.300 0.026 0.000 1.285 190 P CA -0.486 62.623 63.100 0.015 0.000 0.854 190 P CB 1.575 33.285 31.700 0.016 0.000 1.180 191 S N -0.512 115.209 115.700 0.035 0.000 2.600 191 S HA 0.023 4.493 4.470 -0.000 0.000 0.265 191 S C 1.388 175.989 174.600 0.002 0.000 1.325 191 S CA 0.247 58.481 58.200 0.057 0.000 1.002 191 S CB -0.204 63.083 63.200 0.145 0.000 0.921 191 S HN 0.733 nan 8.310 nan 0.000 0.554 192 H N -0.106 118.928 119.070 -0.060 0.000 2.518 192 H HA -0.128 4.428 4.556 -0.000 0.000 0.292 192 H C 1.260 176.465 175.328 -0.204 0.000 1.068 192 H CA 2.179 58.130 56.048 -0.160 0.000 1.275 192 H CB -0.950 28.678 29.762 -0.223 0.000 1.375 192 H HN 0.842 nan 8.280 nan 0.000 0.563 193 H N 0.501 119.281 119.070 -0.483 0.000 2.352 193 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 193 H C 2.461 177.754 175.328 -0.059 0.000 1.097 193 H CA 1.657 57.543 56.048 -0.269 0.000 1.311 193 H CB -0.320 29.267 29.762 -0.292 0.000 1.377 193 H HN 0.606 nan 8.280 nan 0.000 0.504 194 A N 1.154 124.011 122.820 0.061 0.000 1.883 194 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 194 A C 2.198 179.812 177.584 0.051 0.000 1.186 194 A CA 1.932 54.001 52.037 0.054 0.000 0.624 194 A CB -0.542 18.481 19.000 0.037 0.000 0.822 194 A HN 0.414 nan 8.150 nan 0.000 0.444 195 K N -0.629 119.799 120.400 0.047 0.000 2.057 195 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 195 K C 1.391 178.026 176.600 0.058 0.000 1.049 195 K CA 1.729 58.044 56.287 0.047 0.000 0.931 195 K CB -0.241 32.287 32.500 0.046 0.000 0.714 195 K HN 0.358 nan 8.250 nan 0.000 0.440 196 D N 0.331 120.779 120.400 0.080 0.000 2.123 196 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 196 D C 1.934 178.285 176.300 0.085 0.000 0.992 196 D CA 1.127 55.184 54.000 0.095 0.000 0.833 196 D CB -0.182 40.705 40.800 0.145 0.000 0.954 196 D HN 0.057 nan 8.370 nan 0.000 0.455 197 V N 1.048 121.013 119.914 0.084 0.000 2.407 197 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 197 V C 1.660 177.787 176.094 0.054 0.000 1.055 197 V CA 1.616 63.959 62.300 0.073 0.000 1.049 197 V CB -0.685 31.184 31.823 0.076 0.000 0.662 197 V HN 0.208 nan 8.190 nan 0.000 0.455 198 N N 0.617 119.346 118.700 0.049 0.000 2.520 198 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 198 N C 1.726 177.259 175.510 0.038 0.000 1.068 198 N CA 1.019 54.092 53.050 0.039 0.000 0.911 198 N CB -0.097 38.410 38.487 0.034 0.000 0.961 198 N HN 0.597 nan 8.380 nan 0.000 0.446 199 S N -0.943 114.784 115.700 0.046 0.000 2.603 199 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 199 S C 1.402 176.031 174.600 0.048 0.000 0.967 199 S CA 0.110 58.338 58.200 0.046 0.000 0.920 199 S CB 0.322 63.552 63.200 0.051 0.000 0.773 199 S HN 0.022 nan 8.310 nan 0.000 0.529 200 V N 0.434 120.374 119.914 0.043 0.000 3.219 200 V HA 0.455 4.575 4.120 -0.000 0.000 0.240 200 V C 0.336 176.441 176.094 0.020 0.000 1.222 200 V CA 0.268 62.587 62.300 0.031 0.000 1.181 200 V CB 0.229 32.067 31.823 0.025 0.000 0.941 200 V HN 0.462 nan 8.190 nan 0.000 0.471 201 I N 1.002 121.586 120.570 0.023 0.000 2.503 201 I HA 0.360 4.530 4.170 -0.000 0.000 0.277 201 I C 1.396 177.527 176.117 0.023 0.000 1.078 201 I CA -0.183 61.129 61.300 0.019 0.000 1.184 201 I CB 0.992 39.002 38.000 0.018 0.000 1.353 201 I HN 0.071 nan 8.210 nan 0.000 0.490 202 R N 3.431 123.944 120.500 0.022 0.000 2.119 202 R HA -0.167 4.173 4.340 -0.000 0.000 0.246 202 R C 0.699 177.011 176.300 0.020 0.000 1.146 202 R CA 1.754 57.867 56.100 0.021 0.000 0.962 202 R CB 0.161 30.473 30.300 0.019 0.000 0.863 202 R HN 0.571 nan 8.270 nan 0.000 0.442 203 N N 0.495 119.206 118.700 0.018 0.000 2.380 203 N HA 0.065 4.805 4.740 -0.000 0.000 0.255 203 N C -0.930 174.591 175.510 0.019 0.000 1.158 203 N CA -0.147 52.913 53.050 0.017 0.000 0.878 203 N CB 0.688 39.184 38.487 0.015 0.000 1.138 203 N HN 0.093 nan 8.380 nan 0.000 0.509 204 L N 1.138 122.374 121.223 0.022 0.000 2.307 204 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 204 L C 0.069 176.953 176.870 0.024 0.000 1.051 204 L CA -0.524 54.330 54.840 0.023 0.000 0.804 204 L CB 1.024 43.099 42.059 0.026 0.000 1.197 204 L HN -0.060 nan 8.230 nan 0.000 0.431 205 D N 5.768 126.182 120.400 0.022 0.000 2.383 205 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 205 D C -0.718 175.596 176.300 0.024 0.000 1.263 205 D CA 0.352 54.364 54.000 0.021 0.000 0.936 205 D CB -0.056 40.756 40.800 0.019 0.000 1.053 205 D HN 0.562 nan 8.370 nan 0.000 0.507 206 I N 2.127 122.712 120.570 0.026 0.000 2.498 206 I HA 0.648 4.818 4.170 -0.000 0.000 0.290 206 I C -1.503 174.629 176.117 0.025 0.000 1.032 206 I CA -0.650 60.668 61.300 0.030 0.000 1.073 206 I CB 1.624 39.647 38.000 0.039 0.000 1.251 206 I HN 0.396 nan 8.210 nan 0.000 0.426 207 A N 4.643 127.475 122.820 0.019 0.000 2.374 207 A HA 0.837 5.157 4.320 -0.000 0.000 0.305 207 A C -0.611 176.974 177.584 0.003 0.000 1.053 207 A CA -0.361 51.684 52.037 0.012 0.000 0.726 207 A CB 1.549 20.553 19.000 0.008 0.000 1.229 207 A HN 0.704 nan 8.150 nan 0.000 0.431 208 T N -0.424 114.129 114.554 -0.002 0.000 2.906 208 T HA 0.793 5.143 4.350 -0.000 0.000 0.295 208 T C -0.408 174.272 174.700 -0.034 0.000 1.061 208 T CA -0.596 61.486 62.100 -0.031 0.000 1.000 208 T CB 1.321 70.164 68.868 -0.041 0.000 1.103 208 T HN 0.558 nan 8.240 nan 0.000 0.486 209 M N 1.595 121.154 119.600 -0.069 0.000 2.464 209 M HA 0.741 5.221 4.480 -0.000 0.000 0.308 209 M C -0.741 175.493 176.300 -0.111 0.000 1.127 209 M CA -0.869 54.393 55.300 -0.062 0.000 0.913 209 M CB 2.447 35.015 32.600 -0.054 0.000 1.689 209 M HN 1.034 nan 8.290 nan 0.000 0.445 210 A N 2.014 124.787 122.820 -0.078 0.000 2.454 210 A HA 0.929 5.249 4.320 -0.000 0.000 0.302 210 A C -1.741 175.817 177.584 -0.044 0.000 1.079 210 A CA -0.740 51.236 52.037 -0.101 0.000 0.731 210 A CB 2.077 21.022 19.000 -0.091 0.000 1.299 210 A HN 0.672 nan 8.150 nan 0.000 0.413 211 V N 2.153 122.043 119.914 -0.041 0.000 3.049 211 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 211 V C -1.351 174.752 176.094 0.016 0.000 1.148 211 V CA -0.709 61.585 62.300 -0.009 0.000 0.990 211 V CB 1.944 33.754 31.823 -0.022 0.000 1.039 211 V HN 0.815 nan 8.190 nan 0.000 0.430 212 I N 4.954 125.545 120.570 0.034 0.000 2.353 212 I HA 0.714 4.884 4.170 -0.000 0.000 0.293 212 I C 0.472 176.619 176.117 0.049 0.000 0.992 212 I CA 0.026 61.362 61.300 0.059 0.000 1.268 212 I CB 1.622 39.662 38.000 0.066 0.000 1.387 212 I HN 0.822 nan 8.210 nan 0.000 0.478 213 A N 8.235 131.092 122.820 0.062 0.000 2.337 213 A HA 0.775 5.095 4.320 -0.000 0.000 0.331 213 A C -2.435 175.182 177.584 0.055 0.000 1.137 213 A CA -1.607 50.461 52.037 0.051 0.000 0.807 213 A CB 0.860 19.893 19.000 0.054 0.000 1.250 213 A HN 0.485 nan 8.150 nan 0.000 0.468 214 P HA 0.185 nan 4.420 nan 0.000 0.218 214 P C -0.321 177.005 177.300 0.043 0.000 1.793 214 P CA 0.378 63.503 63.100 0.041 0.000 0.941 214 P CB 0.012 31.730 31.700 0.030 0.000 1.919 215 T N -0.501 114.086 114.554 0.054 0.000 2.907 215 T HA 0.483 4.833 4.350 -0.000 0.000 0.292 215 T C 0.996 175.728 174.700 0.053 0.000 1.043 215 T CA -0.219 61.913 62.100 0.053 0.000 1.003 215 T CB 1.370 70.276 68.868 0.062 0.000 1.084 215 T HN 0.112 nan 8.240 nan 0.000 0.483 216 T N 1.340 115.922 114.554 0.046 0.000 2.975 216 T HA 0.295 4.645 4.350 -0.000 0.000 0.257 216 T C 1.810 176.533 174.700 0.039 0.000 1.003 216 T CA -0.169 61.956 62.100 0.042 0.000 0.932 216 T CB -0.097 68.797 68.868 0.044 0.000 1.087 216 T HN 0.439 nan 8.240 nan 0.000 0.512 217 L N -0.249 121.001 121.223 0.044 0.000 2.034 217 L HA 0.458 4.798 4.340 -0.000 0.000 0.203 217 L C 1.075 177.990 176.870 0.076 0.000 1.074 217 L CA 0.856 55.730 54.840 0.055 0.000 0.748 217 L CB -0.174 41.909 42.059 0.040 0.000 0.905 217 L HN 0.260 nan 8.230 nan 0.000 0.439 218 M N -2.072 117.558 119.600 0.050 0.000 2.520 218 M HA 0.361 4.841 4.480 -0.000 0.000 0.283 218 M C -1.092 175.235 176.300 0.044 0.000 1.237 218 M CA -0.680 54.646 55.300 0.044 0.000 0.885 218 M CB 2.856 35.527 32.600 0.119 0.000 1.727 218 M HN -0.018 nan 8.290 nan 0.000 0.468 219 H N 1.371 120.543 119.070 0.170 0.000 2.534 219 H HA 0.615 5.171 4.556 -0.000 0.000 0.364 219 H C -0.840 174.599 175.328 0.185 0.000 1.328 219 H CA 0.013 56.163 56.048 0.171 0.000 1.415 219 H CB 1.055 30.936 29.762 0.198 0.000 1.573 219 H HN 0.511 nan 8.280 nan 0.000 0.601 220 M N 0.772 120.564 119.600 0.321 0.000 2.378 220 M HA 0.242 4.722 4.480 -0.000 0.000 0.289 220 M C -1.009 175.306 176.300 0.025 0.000 1.136 220 M CA -0.221 55.161 55.300 0.137 0.000 0.917 220 M CB 2.738 35.396 32.600 0.097 0.000 1.669 220 M HN 0.554 nan 8.290 nan 0.000 0.461 221 H N 2.103 120.807 119.070 -0.610 0.000 2.524 221 H HA 0.531 5.087 4.556 -0.000 0.000 0.353 221 H C -1.610 173.059 175.328 -1.098 0.000 1.136 221 H CA -0.538 55.086 56.048 -0.707 0.000 1.193 221 H CB 2.009 31.203 29.762 -0.947 0.000 1.558 221 H HN 0.472 nan 8.280 nan 0.000 0.515 222 F N 2.902 122.726 119.950 -0.210 0.000 2.500 222 F HA 0.350 4.877 4.527 0.000 0.000 0.349 222 F C -0.164 175.568 175.800 -0.114 0.000 1.127 222 F CA -0.435 57.472 58.000 -0.156 0.000 0.998 222 F CB 1.152 40.075 39.000 -0.128 0.000 1.237 222 F HN 0.265 nan 8.300 nan 0.000 0.439 223 I N 2.995 123.564 120.570 -0.002 0.000 2.603 223 I HA 0.421 4.591 4.170 -0.000 0.000 0.300 223 I C -1.043 175.106 176.117 0.054 0.000 1.017 223 I CA -0.677 60.646 61.300 0.039 0.000 1.098 223 I CB 1.804 39.853 38.000 0.081 0.000 1.279 223 I HN 0.602 nan 8.210 nan 0.000 0.437 224 N N 6.809 125.539 118.700 0.050 0.000 2.491 224 N HA 0.510 5.250 4.740 -0.000 0.000 0.274 224 N C -1.503 174.040 175.510 0.056 0.000 1.023 224 N CA -0.522 52.554 53.050 0.044 0.000 0.902 224 N CB 1.137 39.636 38.487 0.020 0.000 1.267 224 N HN 0.413 nan 8.380 nan 0.000 0.503 225 I N 2.318 122.931 120.570 0.071 0.000 2.404 225 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 225 I C -0.185 175.969 176.117 0.062 0.000 0.992 225 I CA -0.550 60.790 61.300 0.066 0.000 1.149 225 I CB 1.984 40.027 38.000 0.072 0.000 1.315 225 I HN 0.376 nan 8.210 nan 0.000 0.446 226 T N 6.936 121.519 114.554 0.049 0.000 2.767 226 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 226 T C 0.038 174.761 174.700 0.038 0.000 0.973 226 T CA -0.528 61.599 62.100 0.045 0.000 0.996 226 T CB 0.875 69.765 68.868 0.036 0.000 0.927 226 T HN 0.259 nan 8.240 nan 0.000 0.456 227 L N 2.109 123.354 121.223 0.037 0.000 2.397 227 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 227 L C 1.869 178.753 176.870 0.023 0.000 1.040 227 L CA -1.010 53.847 54.840 0.028 0.000 0.800 227 L CB 0.800 42.874 42.059 0.026 0.000 1.324 227 L HN 0.541 nan 8.230 nan 0.000 0.469 228 K N -0.540 119.871 120.400 0.018 0.000 2.128 228 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 228 K C -0.493 176.114 176.600 0.013 0.000 1.050 228 K CA 0.740 57.036 56.287 0.015 0.000 0.966 228 K CB 0.372 32.880 32.500 0.012 0.000 0.759 228 K HN 0.606 nan 8.250 nan 0.000 0.454 229 D N 0.669 121.076 120.400 0.012 0.000 2.362 229 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 229 D C -1.328 174.977 176.300 0.009 0.000 1.050 229 D CA -0.510 53.495 54.000 0.009 0.000 0.839 229 D CB 1.797 42.601 40.800 0.006 0.000 1.283 229 D HN -0.029 nan 8.370 nan 0.000 0.477 230 K N 1.538 121.943 120.400 0.007 0.000 2.491 230 K HA 0.210 4.530 4.320 -0.000 0.000 0.279 230 K C -0.380 176.220 176.600 0.000 0.000 1.026 230 K CA -0.208 56.082 56.287 0.004 0.000 1.070 230 K CB 0.200 32.701 32.500 0.002 0.000 0.887 230 K HN 0.353 nan 8.250 nan 0.000 0.481 231 V N 0.655 120.568 119.914 -0.002 0.000 3.103 231 V HA 0.548 4.668 4.120 -0.000 0.000 0.318 231 V C -0.836 175.249 176.094 -0.014 0.000 1.114 231 V CA -0.992 61.305 62.300 -0.005 0.000 1.020 231 V CB 1.776 33.599 31.823 -0.000 0.000 1.085 231 V HN 0.763 nan 8.190 nan 0.000 0.446 232 E N 0.722 120.914 120.200 -0.013 0.000 2.283 232 E HA 0.399 4.749 4.350 -0.000 0.000 0.271 232 E C 0.602 177.190 176.600 -0.020 0.000 1.031 232 E CA -0.440 55.949 56.400 -0.019 0.000 0.868 232 E CB 1.611 31.303 29.700 -0.013 0.000 1.094 232 E HN 0.776 nan 8.360 nan 0.000 0.401 233 K N 2.030 122.413 120.400 -0.027 0.000 2.103 233 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 233 K C 1.551 178.146 176.600 -0.007 0.000 1.052 233 K CA 1.322 57.595 56.287 -0.024 0.000 0.945 233 K CB 0.079 32.558 32.500 -0.035 0.000 0.722 233 K HN 0.459 nan 8.250 nan 0.000 0.443 234 K N 0.177 120.574 120.400 -0.006 0.000 2.152 234 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 234 K C 1.216 177.816 176.600 0.000 0.000 1.048 234 K CA 1.985 58.273 56.287 0.002 0.000 0.933 234 K CB -0.050 32.451 32.500 0.001 0.000 0.721 234 K HN 0.049 nan 8.250 nan 0.000 0.447 235 D N 0.879 121.277 120.400 -0.003 0.000 2.162 235 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 235 D C 2.001 178.297 176.300 -0.006 0.000 0.967 235 D CA 0.811 54.808 54.000 -0.005 0.000 0.840 235 D CB 0.087 40.884 40.800 -0.005 0.000 0.972 235 D HN 0.219 nan 8.370 nan 0.000 0.482 236 I N 0.788 121.356 120.570 -0.003 0.000 2.353 236 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 236 I C 2.287 178.401 176.117 -0.006 0.000 1.119 236 I CA 0.520 61.819 61.300 -0.001 0.000 1.417 236 I CB -0.489 37.517 38.000 0.009 0.000 1.078 236 I HN 0.032 nan 8.210 nan 0.000 0.421 237 L N 0.541 121.764 121.223 -0.001 0.000 2.240 237 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 237 L C 2.620 179.483 176.870 -0.011 0.000 1.106 237 L CA 1.690 56.528 54.840 -0.003 0.000 0.793 237 L CB -0.580 41.491 42.059 0.020 0.000 0.927 237 L HN 0.166 nan 8.230 nan 0.000 0.446 238 S N -1.433 114.262 115.700 -0.008 0.000 2.355 238 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 238 S C 1.989 176.575 174.600 -0.024 0.000 1.031 238 S CA 1.571 59.765 58.200 -0.009 0.000 0.993 238 S CB -0.692 62.505 63.200 -0.006 0.000 0.859 238 S HN 0.315 nan 8.310 nan 0.000 0.453 239 V N 1.030 120.928 119.914 -0.028 0.000 2.951 239 V HA 0.236 4.356 4.120 -0.000 0.000 0.255 239 V C 2.024 178.085 176.094 -0.056 0.000 1.088 239 V CA 1.050 63.328 62.300 -0.037 0.000 1.109 239 V CB -0.403 31.402 31.823 -0.030 0.000 0.724 239 V HN 0.588 nan 8.190 nan 0.000 0.471 240 L N -0.342 120.842 121.223 -0.064 0.000 2.179 240 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 240 L C 2.369 179.159 176.870 -0.134 0.000 1.096 240 L CA 1.551 56.333 54.840 -0.095 0.000 0.779 240 L CB -0.334 41.673 42.059 -0.087 0.000 0.922 240 L HN 0.364 nan 8.230 nan 0.000 0.443 241 E N -0.012 120.112 120.200 -0.128 0.000 2.511 241 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 241 E C 0.654 177.199 176.600 -0.093 0.000 1.066 241 E CA 0.207 56.516 56.400 -0.152 0.000 0.871 241 E CB 0.373 30.013 29.700 -0.100 0.000 0.863 241 E HN 0.306 nan 8.360 nan 0.000 0.520 242 N N 0.341 118.998 118.700 -0.073 0.000 2.517 242 N HA 0.084 4.824 4.740 -0.000 0.000 0.285 242 N C -1.476 174.000 175.510 -0.056 0.000 1.528 242 N CA 0.115 53.133 53.050 -0.052 0.000 0.892 242 N CB 1.493 39.959 38.487 -0.034 0.000 1.356 242 N HN -0.126 nan 8.380 nan 0.000 0.495 243 T N 2.113 116.624 114.554 -0.071 0.000 2.892 243 T HA 0.322 4.672 4.350 -0.000 0.000 0.311 243 T C -2.697 171.959 174.700 -0.073 0.000 1.033 243 T CA -1.164 60.895 62.100 -0.070 0.000 0.991 243 T CB 2.397 71.218 68.868 -0.078 0.000 0.981 243 T HN 0.023 nan 8.240 nan 0.000 0.457 244 P HA 0.038 nan 4.420 nan 0.000 0.264 244 P C 0.367 177.631 177.300 -0.061 0.000 1.179 244 P CA 0.321 63.388 63.100 -0.054 0.000 0.763 244 P CB 0.407 32.081 31.700 -0.043 0.000 0.806 245 R N -0.689 119.776 120.500 -0.060 0.000 3.686 245 R HA -0.117 4.223 4.340 -0.000 0.000 0.474 245 R C -0.081 176.162 176.300 -0.096 0.000 0.959 245 R CA 0.532 56.594 56.100 -0.063 0.000 1.229 245 R CB -2.117 28.152 30.300 -0.051 0.000 1.907 245 R HN 0.497 nan 8.270 nan 0.000 0.511 246 I N 1.097 121.602 120.570 -0.109 0.000 2.534 246 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 246 I C 0.074 176.103 176.117 -0.146 0.000 1.077 246 I CA -1.189 60.023 61.300 -0.146 0.000 1.051 246 I CB 2.317 40.220 38.000 -0.162 0.000 1.234 246 I HN -0.107 nan 8.210 nan 0.000 0.425 247 V N 4.166 123.982 119.914 -0.164 0.000 3.001 247 V HA 0.673 4.793 4.120 -0.000 0.000 0.314 247 V C -0.792 175.156 176.094 -0.244 0.000 1.099 247 V CA -0.879 61.313 62.300 -0.181 0.000 0.989 247 V CB 2.222 33.967 31.823 -0.131 0.000 1.040 247 V HN 0.536 nan 8.190 nan 0.000 0.434 248 L N 2.981 124.000 121.223 -0.339 0.000 2.325 248 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 248 L C -0.882 175.874 176.870 -0.191 0.000 1.023 248 L CA -0.743 53.856 54.840 -0.401 0.000 0.811 248 L CB 1.883 43.444 42.059 -0.829 0.000 1.249 248 L HN 0.469 nan 8.230 nan 0.000 0.431 249 I N 1.878 122.353 120.570 -0.159 0.000 2.330 249 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 249 I C 0.605 176.810 176.117 0.147 0.000 1.001 249 I CA -0.077 61.178 61.300 -0.075 0.000 1.193 249 I CB 1.276 38.974 38.000 -0.503 0.000 1.345 249 I HN 0.676 nan 8.210 nan 0.000 0.461 250 S N 4.242 120.099 115.700 0.262 0.000 2.666 250 S HA 0.408 4.878 4.470 -0.000 0.000 0.279 250 S C 0.742 175.424 174.600 0.136 0.000 1.149 250 S CA -0.155 58.165 58.200 0.200 0.000 1.020 250 S CB 1.298 64.506 63.200 0.013 0.000 1.127 250 S HN 0.622 nan 8.310 nan 0.000 0.537 251 S N -1.576 114.166 115.700 0.070 0.000 2.601 251 S HA 0.307 4.777 4.470 -0.000 0.000 0.244 251 S C 0.911 175.477 174.600 -0.056 0.000 1.001 251 S CA -0.461 57.770 58.200 0.050 0.000 0.984 251 S CB -0.190 63.047 63.200 0.062 0.000 0.842 251 S HN 0.764 nan 8.310 nan 0.000 0.474 252 K N 0.655 120.953 120.400 -0.169 0.000 2.137 252 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 252 K C 0.179 176.460 176.600 -0.533 0.000 1.052 252 K CA 0.858 56.885 56.287 -0.433 0.000 0.961 252 K CB 0.013 32.077 32.500 -0.726 0.000 0.741 252 K HN 0.466 nan 8.250 nan 0.000 0.452 253 Y N 0.908 121.214 120.300 0.009 0.000 2.607 253 Y HA 0.179 4.729 4.550 -0.000 0.000 0.266 253 Y C -0.507 175.409 175.900 0.025 0.000 1.178 253 Y CA -0.579 57.528 58.100 0.011 0.000 1.226 253 Y CB 0.343 38.806 38.460 0.005 0.000 1.144 253 Y HN 0.150 nan 8.280 nan 0.000 0.528 254 D N 0.889 121.356 120.400 0.112 0.000 2.705 254 D HA -0.200 4.440 4.640 -0.000 0.000 0.240 254 D C 0.371 176.741 176.300 0.116 0.000 1.137 254 D CA 0.837 54.896 54.000 0.098 0.000 0.677 254 D CB -0.843 40.002 40.800 0.075 0.000 1.049 254 D HN 0.431 nan 8.370 nan 0.000 0.427 255 A N 1.173 124.078 122.820 0.141 0.000 2.610 255 A HA 0.263 4.583 4.320 -0.000 0.000 0.291 255 A C 0.461 178.156 177.584 0.185 0.000 1.116 255 A CA -0.416 51.703 52.037 0.138 0.000 0.963 255 A CB 0.461 19.535 19.000 0.124 0.000 1.220 255 A HN 0.275 nan 8.150 nan 0.000 0.530 256 E N 1.340 121.676 120.200 0.228 0.000 1.892 256 E HA 0.509 4.859 4.350 -0.000 0.000 0.271 256 E C -0.188 176.566 176.600 0.257 0.000 1.146 256 E CA 0.073 56.708 56.400 0.392 0.000 1.096 256 E CB 0.221 30.135 29.700 0.358 0.000 1.155 256 E HN 0.482 nan 8.360 nan 0.000 0.458 257 A N 0.902 123.874 122.820 0.254 0.000 2.555 257 A HA 0.271 4.591 4.320 -0.000 0.000 0.297 257 A C 0.917 178.608 177.584 0.178 0.000 1.060 257 A CA -0.691 51.441 52.037 0.159 0.000 0.710 257 A CB 0.936 19.994 19.000 0.097 0.000 1.282 257 A HN 0.361 nan 8.150 nan 0.000 0.399 258 T N -0.507 114.145 114.554 0.163 0.000 2.803 258 T HA -0.114 4.237 4.350 -0.000 0.000 0.269 258 T C 1.831 176.578 174.700 0.080 0.000 1.052 258 T CA 2.339 64.522 62.100 0.139 0.000 1.136 258 T CB -0.422 68.524 68.868 0.130 0.000 0.864 258 T HN 1.560 nan 8.240 nan 0.000 0.467 259 A N 1.884 124.744 122.820 0.067 0.000 1.930 259 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 259 A C 2.280 179.885 177.584 0.036 0.000 1.175 259 A CA 1.530 53.592 52.037 0.041 0.000 0.627 259 A CB -0.640 18.384 19.000 0.039 0.000 0.815 259 A HN 0.683 nan 8.150 nan 0.000 0.443 260 E N -0.177 120.056 120.200 0.055 0.000 2.204 260 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 260 E C 1.828 178.452 176.600 0.041 0.000 0.989 260 E CA 0.824 57.255 56.400 0.052 0.000 0.824 260 E CB -0.233 29.511 29.700 0.073 0.000 0.756 260 E HN 0.628 nan 8.360 nan 0.000 0.477 261 L N 0.278 121.528 121.223 0.045 0.000 2.072 261 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 261 L C 2.393 179.246 176.870 -0.028 0.000 1.079 261 L CA 0.553 55.400 54.840 0.012 0.000 0.752 261 L CB -0.312 41.756 42.059 0.015 0.000 0.906 261 L HN 0.041 nan 8.230 nan 0.000 0.436 262 V N -0.021 119.870 119.914 -0.037 0.000 2.392 262 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 262 V C 2.525 178.593 176.094 -0.043 0.000 1.059 262 V CA 2.009 64.267 62.300 -0.071 0.000 1.051 262 V CB -0.391 31.393 31.823 -0.064 0.000 0.658 262 V HN 0.429 nan 8.190 nan 0.000 0.455 263 E N 0.080 120.270 120.200 -0.017 0.000 2.072 263 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 263 E C 2.072 178.663 176.600 -0.016 0.000 0.985 263 E CA 1.267 57.661 56.400 -0.011 0.000 0.801 263 E CB -0.307 29.395 29.700 0.003 0.000 0.750 263 E HN 0.344 nan 8.360 nan 0.000 0.452 264 V N 0.753 120.658 119.914 -0.015 0.000 2.332 264 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 264 V C 2.318 178.393 176.094 -0.031 0.000 1.055 264 V CA 1.930 64.218 62.300 -0.021 0.000 1.038 264 V CB -0.899 30.916 31.823 -0.015 0.000 0.651 264 V HN 0.457 nan 8.190 nan 0.000 0.450 265 A N -0.449 122.347 122.820 -0.040 0.000 1.969 265 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 265 A C 2.353 179.917 177.584 -0.034 0.000 1.169 265 A CA 1.639 53.649 52.037 -0.045 0.000 0.635 265 A CB -0.431 18.526 19.000 -0.072 0.000 0.810 265 A HN 0.532 nan 8.150 nan 0.000 0.445 266 R N -0.510 119.972 120.500 -0.030 0.000 2.073 266 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 266 R C 1.271 177.561 176.300 -0.016 0.000 1.120 266 R CA 1.381 57.469 56.100 -0.020 0.000 0.967 266 R CB -0.244 30.046 30.300 -0.016 0.000 0.862 266 R HN 0.390 nan 8.270 nan 0.000 0.436 267 D N 0.448 120.837 120.400 -0.019 0.000 2.224 267 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 267 D C 1.594 177.880 176.300 -0.023 0.000 0.965 267 D CA 0.821 54.809 54.000 -0.020 0.000 0.852 267 D CB 0.133 40.919 40.800 -0.024 0.000 0.947 267 D HN 0.157 nan 8.370 nan 0.000 0.494 268 L N 0.269 121.477 121.223 -0.025 0.000 2.554 268 L HA 0.005 4.345 4.340 -0.000 0.000 0.226 268 L C 0.176 177.036 176.870 -0.017 0.000 1.137 268 L CA 0.140 54.965 54.840 -0.024 0.000 0.863 268 L CB -0.050 41.993 42.059 -0.026 0.000 0.985 268 L HN -0.108 nan 8.230 nan 0.000 0.451 269 K N 0.853 121.244 120.400 -0.014 0.000 3.096 269 K HA -0.168 4.152 4.320 -0.000 0.000 0.266 269 K C -0.235 176.362 176.600 -0.005 0.000 1.043 269 K CA 0.754 57.036 56.287 -0.008 0.000 0.758 269 K CB -1.894 30.603 32.500 -0.006 0.000 1.260 269 K HN 0.448 nan 8.250 nan 0.000 0.481 270 R N 1.154 121.650 120.500 -0.007 0.000 2.490 270 R HA 0.122 4.462 4.340 -0.000 0.000 0.280 270 R C 0.494 176.798 176.300 0.008 0.000 1.077 270 R CA -0.701 55.399 56.100 -0.001 0.000 1.065 270 R CB 0.631 30.928 30.300 -0.005 0.000 1.003 270 R HN 0.131 nan 8.270 nan 0.000 0.470 271 D N 2.294 122.703 120.400 0.016 0.000 2.487 271 D HA -0.100 4.540 4.640 -0.000 0.000 0.243 271 D C 0.347 176.667 176.300 0.034 0.000 1.154 271 D CA 0.704 54.719 54.000 0.024 0.000 0.876 271 D CB 0.501 41.316 40.800 0.026 0.000 1.161 271 D HN 0.497 nan 8.370 nan 0.000 0.478 272 R N 2.648 123.169 120.500 0.036 0.000 3.946 272 R HA -0.244 4.096 4.340 -0.000 0.000 0.329 272 R C 0.143 176.467 176.300 0.040 0.000 1.209 272 R CA 0.847 56.976 56.100 0.048 0.000 0.909 272 R CB -1.706 28.632 30.300 0.065 0.000 1.355 272 R HN 0.715 nan 8.270 nan 0.000 0.539 273 N N -0.526 118.180 118.700 0.011 0.000 2.725 273 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 273 N C -0.759 174.711 175.510 -0.067 0.000 1.103 273 N CA 1.625 54.658 53.050 -0.029 0.000 0.707 273 N CB -1.015 37.441 38.487 -0.051 0.000 1.043 273 N HN 0.370 nan 8.380 nan 0.000 0.553 274 D N 0.826 121.239 120.400 0.021 0.000 2.382 274 D HA 0.374 5.014 4.640 -0.000 0.000 0.245 274 D C 0.958 177.290 176.300 0.053 0.000 1.120 274 D CA 0.168 54.234 54.000 0.110 0.000 0.890 274 D CB 0.833 41.735 40.800 0.169 0.000 1.201 274 D HN 0.266 nan 8.370 nan 0.000 0.433 275 I N 3.519 124.160 120.570 0.119 0.000 2.698 275 I HA 0.124 4.294 4.170 -0.000 0.000 0.276 275 I C -1.708 174.491 176.117 0.136 0.000 1.166 275 I CA -1.545 59.793 61.300 0.063 0.000 1.101 275 I CB 2.130 40.120 38.000 -0.017 0.000 1.305 275 I HN 0.130 nan 8.210 nan 0.000 0.526 276 P HA -0.050 nan 4.420 nan 0.000 0.234 276 P C 0.099 177.413 177.300 0.023 0.000 1.167 276 P CA 0.861 64.000 63.100 0.065 0.000 0.763 276 P CB 0.199 31.925 31.700 0.044 0.000 0.835 277 E N -0.465 119.736 120.200 0.001 0.000 2.313 277 E HA 0.278 4.628 4.350 -0.000 0.000 0.272 277 E C -0.281 176.279 176.600 -0.068 0.000 1.038 277 E CA -0.871 55.503 56.400 -0.044 0.000 0.863 277 E CB 0.895 30.560 29.700 -0.057 0.000 1.060 277 E HN -0.237 nan 8.360 nan 0.000 0.402 278 V N 3.445 123.279 119.914 -0.133 0.000 2.529 278 V HA -0.001 4.119 4.120 -0.000 0.000 0.292 278 V C 0.097 176.078 176.094 -0.188 0.000 1.028 278 V CA 0.548 62.719 62.300 -0.216 0.000 1.074 278 V CB 0.044 31.622 31.823 -0.408 0.000 0.958 278 V HN 0.650 nan 8.190 nan 0.000 0.481 279 M N 6.905 126.430 119.600 -0.126 0.000 2.289 279 M HA 0.463 4.943 4.480 -0.000 0.000 0.354 279 M C -0.597 175.596 176.300 -0.179 0.000 1.210 279 M CA 0.125 55.324 55.300 -0.168 0.000 1.174 279 M CB 0.626 33.128 32.600 -0.164 0.000 1.297 279 M HN 0.450 nan 8.290 nan 0.000 0.423 280 I N 2.779 123.243 120.570 -0.177 0.000 2.342 280 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 280 I C -0.544 175.493 176.117 -0.133 0.000 1.010 280 I CA -0.541 60.737 61.300 -0.036 0.000 1.308 280 I CB 0.847 38.831 38.000 -0.026 0.000 1.400 280 I HN 0.416 nan 8.210 nan 0.000 0.488 281 F N 4.755 124.738 119.950 0.054 0.000 2.494 281 F HA 0.020 4.547 4.527 0.000 0.000 0.369 281 F C 1.856 177.697 175.800 0.069 0.000 1.098 281 F CA -0.020 58.017 58.000 0.062 0.000 1.154 281 F CB 0.651 39.684 39.000 0.054 0.000 1.103 281 F HN 0.581 nan 8.300 nan 0.000 0.549 282 S N 0.268 116.068 115.700 0.167 0.000 2.400 282 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 282 S C 1.425 176.131 174.600 0.175 0.000 1.025 282 S CA 1.461 59.758 58.200 0.160 0.000 0.993 282 S CB -0.221 63.126 63.200 0.246 0.000 0.808 282 S HN 0.600 nan 8.310 nan 0.000 0.478 283 D N 1.656 122.175 120.400 0.197 0.000 2.312 283 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 283 D C 2.045 178.439 176.300 0.156 0.000 0.964 283 D CA 1.134 55.229 54.000 0.158 0.000 0.877 283 D CB -0.224 40.662 40.800 0.143 0.000 0.924 283 D HN 0.650 nan 8.370 nan 0.000 0.515 284 S N -0.439 115.372 115.700 0.184 0.000 2.558 284 S HA 0.051 4.521 4.470 -0.000 0.000 0.217 284 S C 0.886 175.590 174.600 0.174 0.000 0.975 284 S CA -0.356 57.942 58.200 0.163 0.000 0.912 284 S CB -0.268 63.025 63.200 0.156 0.000 0.776 284 S HN 0.089 nan 8.310 nan 0.000 0.526 285 I N 3.066 123.732 120.570 0.161 0.000 2.483 285 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 285 I C -0.448 175.773 176.117 0.174 0.000 1.112 285 I CA -0.187 61.202 61.300 0.148 0.000 1.350 285 I CB -0.099 37.962 38.000 0.100 0.000 1.419 285 I HN 0.332 nan 8.210 nan 0.000 0.523 286 Y N 8.406 128.739 120.300 0.054 0.000 2.328 286 Y HA 0.599 5.149 4.550 0.000 0.000 0.336 286 Y C -0.693 175.229 175.900 0.038 0.000 0.960 286 Y CA -1.194 56.933 58.100 0.044 0.000 1.134 286 Y CB 1.299 39.785 38.460 0.044 0.000 1.166 286 Y HN 0.244 nan 8.280 nan 0.000 0.464 287 V N 4.435 124.190 119.914 -0.264 0.000 2.482 287 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 287 V C -1.118 174.769 176.094 -0.344 0.000 1.026 287 V CA -1.086 61.116 62.300 -0.164 0.000 0.856 287 V CB 1.485 33.273 31.823 -0.057 0.000 1.001 287 V HN 0.792 nan 8.190 nan 0.000 0.424 288 K N 3.370 123.629 120.400 -0.235 0.000 2.579 288 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 288 K C -0.258 176.329 176.600 -0.021 0.000 0.952 288 K CA -0.093 56.091 56.287 -0.172 0.000 0.857 288 K CB 1.617 34.023 32.500 -0.157 0.000 1.123 288 K HN 1.035 nan 8.250 nan 0.000 0.433 289 D N 0.923 121.305 120.400 -0.030 0.000 4.134 289 D HA -0.299 4.341 4.640 -0.000 0.000 0.141 289 D C 0.405 176.712 176.300 0.011 0.000 0.779 289 D CA 2.526 56.525 54.000 -0.002 0.000 1.126 289 D CB -0.413 40.395 40.800 0.013 0.000 0.523 289 D HN 0.849 nan 8.370 nan 0.000 0.513 290 D N 1.014 121.431 120.400 0.028 0.000 2.363 290 D HA 0.086 4.726 4.640 -0.000 0.000 0.214 290 D C -0.048 176.284 176.300 0.054 0.000 1.093 290 D CA 0.170 54.190 54.000 0.034 0.000 0.837 290 D CB -0.107 40.711 40.800 0.030 0.000 0.948 290 D HN 0.520 nan 8.370 nan 0.000 0.507 291 E N 0.582 120.830 120.200 0.080 0.000 2.166 291 E HA 0.442 4.792 4.350 -0.000 0.000 0.275 291 E C -1.342 175.359 176.600 0.168 0.000 0.941 291 E CA -0.792 55.682 56.400 0.124 0.000 0.784 291 E CB 1.947 31.748 29.700 0.168 0.000 1.115 291 E HN -0.157 nan 8.360 nan 0.000 0.399 292 V N 5.334 125.339 119.914 0.152 0.000 2.540 292 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 292 V C -0.130 176.073 176.094 0.181 0.000 1.035 292 V CA -0.646 61.763 62.300 0.181 0.000 0.873 292 V CB 1.577 33.469 31.823 0.116 0.000 0.992 292 V HN 0.802 nan 8.190 nan 0.000 0.428 293 M N 5.965 125.714 119.600 0.249 0.000 2.530 293 M HA 0.867 5.347 4.480 -0.000 0.000 0.307 293 M C -1.365 175.027 176.300 0.154 0.000 1.161 293 M CA -0.679 54.701 55.300 0.134 0.000 0.903 293 M CB 2.393 34.980 32.600 -0.023 0.000 1.711 293 M HN 0.707 nan 8.290 nan 0.000 0.451 294 L N 0.432 121.720 121.223 0.109 0.000 3.020 294 L HA 0.751 5.091 4.340 -0.000 0.000 0.273 294 L C -1.567 175.314 176.870 0.019 0.000 1.018 294 L CA -1.065 53.841 54.840 0.110 0.000 0.950 294 L CB 1.478 43.627 42.059 0.150 0.000 1.510 294 L HN 0.840 nan 8.230 nan 0.000 0.404 295 M N 0.785 120.381 119.600 -0.006 0.000 2.530 295 M HA 0.915 5.395 4.480 -0.000 0.000 0.307 295 M C -1.679 174.622 176.300 0.001 0.000 1.161 295 M CA -0.575 54.544 55.300 -0.301 0.000 0.903 295 M CB 2.384 34.683 32.600 -0.501 0.000 1.711 295 M HN 0.803 nan 8.290 nan 0.000 0.451 296 Y N -0.410 119.845 120.300 -0.076 0.000 2.625 296 Y HA 0.939 5.489 4.550 0.000 0.000 0.338 296 Y C -1.617 174.331 175.900 0.080 0.000 1.123 296 Y CA -1.581 56.572 58.100 0.089 0.000 1.046 296 Y CB 0.850 39.284 38.460 -0.043 0.000 1.299 296 Y HN 1.012 nan 8.280 nan 0.000 0.464 297 A N 1.189 124.247 122.820 0.397 0.000 2.312 297 A HA 0.801 5.121 4.320 -0.000 0.000 0.328 297 A C -1.395 176.333 177.584 0.241 0.000 1.158 297 A CA -0.817 51.400 52.037 0.299 0.000 0.821 297 A CB 1.029 20.204 19.000 0.291 0.000 1.170 297 A HN 0.745 nan 8.150 nan 0.000 0.490 298 V N 2.901 122.963 119.914 0.246 0.000 2.444 298 V HA 0.235 4.355 4.120 -0.000 0.000 0.294 298 V C -0.022 176.196 176.094 0.206 0.000 1.022 298 V CA -0.428 62.001 62.300 0.215 0.000 0.850 298 V CB 1.370 33.363 31.823 0.283 0.000 0.992 298 V HN 0.975 nan 8.190 nan 0.000 0.426 299 H N 6.140 125.241 119.070 0.051 0.000 2.908 299 H HA 0.120 4.676 4.556 -0.000 0.000 0.269 299 H C 1.256 176.596 175.328 0.020 0.000 1.303 299 H CA -0.636 55.419 56.048 0.012 0.000 1.341 299 H CB 1.012 30.777 29.762 0.006 0.000 1.519 299 H HN 0.849 nan 8.280 nan 0.000 0.505 300 Q N 3.774 123.454 119.800 -0.200 0.000 2.181 300 Q HA -0.225 4.115 4.340 -0.000 0.000 0.205 300 Q C 0.796 176.615 176.000 -0.301 0.000 0.980 300 Q CA 1.552 57.255 55.803 -0.166 0.000 0.862 300 Q CB -0.195 28.447 28.738 -0.161 0.000 0.905 300 Q HN 0.743 nan 8.270 nan 0.000 0.429 301 E N 0.938 120.740 120.200 -0.663 0.000 2.150 301 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 301 E C 1.742 178.146 176.600 -0.327 0.000 0.985 301 E CA 1.552 57.686 56.400 -0.444 0.000 0.814 301 E CB 0.137 29.617 29.700 -0.366 0.000 0.752 301 E HN 0.678 nan 8.360 nan 0.000 0.466 302 S N -0.417 115.040 115.700 -0.405 0.000 2.589 302 S HA 0.083 4.553 4.470 -0.000 0.000 0.235 302 S C 1.780 176.357 174.600 -0.037 0.000 1.051 302 S CA -0.441 57.691 58.200 -0.112 0.000 0.978 302 S CB -0.081 63.144 63.200 0.041 0.000 0.929 302 S HN 0.197 nan 8.310 nan 0.000 0.523 303 I N 2.970 123.519 120.570 -0.036 0.000 2.236 303 I HA -0.191 3.979 4.170 -0.000 0.000 0.249 303 I C 2.072 178.207 176.117 0.030 0.000 1.102 303 I CA 1.962 63.271 61.300 0.015 0.000 1.365 303 I CB 0.009 38.028 38.000 0.032 0.000 1.051 303 I HN 0.380 nan 8.210 nan 0.000 0.420 304 V N -2.609 117.326 119.914 0.035 0.000 3.623 304 V HA 0.022 4.142 4.120 -0.000 0.000 0.271 304 V C 2.125 178.249 176.094 0.049 0.000 1.248 304 V CA 0.750 63.086 62.300 0.060 0.000 1.156 304 V CB -0.649 31.218 31.823 0.072 0.000 0.870 304 V HN 0.258 nan 8.190 nan 0.000 0.453 305 V N 1.595 121.526 119.914 0.028 0.000 2.233 305 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 305 V C 0.682 176.797 176.094 0.035 0.000 1.050 305 V CA 2.951 65.264 62.300 0.021 0.000 1.010 305 V CB -1.962 29.868 31.823 0.012 0.000 0.637 305 V HN 0.542 nan 8.190 nan 0.000 0.444 306 P HA -0.132 nan 4.420 nan 0.000 0.220 306 P C 1.379 178.738 177.300 0.098 0.000 1.148 306 P CA 1.255 64.389 63.100 0.057 0.000 0.803 306 P CB -0.057 31.671 31.700 0.047 0.000 0.782 307 E N -0.188 120.088 120.200 0.126 0.000 2.106 307 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 307 E C 1.854 178.543 176.600 0.148 0.000 0.984 307 E CA 0.624 57.166 56.400 0.236 0.000 0.806 307 E CB -0.760 29.091 29.700 0.253 0.000 0.750 307 E HN 0.409 nan 8.360 nan 0.000 0.458 308 N N 0.857 119.586 118.700 0.048 0.000 2.188 308 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 308 N C 1.884 177.356 175.510 -0.063 0.000 1.018 308 N CA 0.714 53.739 53.050 -0.042 0.000 0.858 308 N CB 0.060 38.528 38.487 -0.032 0.000 0.989 308 N HN 0.134 nan 8.380 nan 0.000 0.426 309 I N 1.958 122.525 120.570 -0.004 0.000 2.142 309 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 309 I C 1.672 177.804 176.117 0.026 0.000 1.078 309 I CA 1.390 62.691 61.300 0.002 0.000 1.343 309 I CB -1.217 36.797 38.000 0.022 0.000 1.046 309 I HN 0.038 nan 8.210 nan 0.000 0.405 310 D N 1.190 121.656 120.400 0.111 0.000 2.144 310 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 310 D C 2.257 178.602 176.300 0.074 0.000 0.984 310 D CA 1.465 55.621 54.000 0.261 0.000 0.834 310 D CB -0.035 41.046 40.800 0.467 0.000 0.955 310 D HN 0.313 nan 8.370 nan 0.000 0.465 311 A N 0.854 123.480 122.820 -0.325 0.000 1.933 311 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 311 A C 2.364 179.681 177.584 -0.446 0.000 1.175 311 A CA 0.836 52.366 52.037 -0.845 0.000 0.628 311 A CB -0.676 17.761 19.000 -0.938 0.000 0.814 311 A HN 0.189 nan 8.150 nan 0.000 0.444 312 I N -0.919 119.498 120.570 -0.255 0.000 2.179 312 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 312 I C 2.814 178.849 176.117 -0.136 0.000 1.088 312 I CA 1.304 62.493 61.300 -0.185 0.000 1.357 312 I CB -0.323 37.602 38.000 -0.126 0.000 1.051 312 I HN 0.302 nan 8.210 nan 0.000 0.409 313 R N 0.699 121.165 120.500 -0.057 0.000 2.073 313 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 313 R C 2.456 178.740 176.300 -0.026 0.000 1.134 313 R CA 1.510 57.630 56.100 0.034 0.000 0.952 313 R CB -0.608 29.799 30.300 0.179 0.000 0.850 313 R HN 0.365 nan 8.270 nan 0.000 0.433 314 A N 0.855 123.531 122.820 -0.240 0.000 1.873 314 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 314 A C 2.300 179.712 177.584 -0.287 0.000 1.193 314 A CA 2.181 53.896 52.037 -0.536 0.000 0.629 314 A CB -0.918 17.596 19.000 -0.810 0.000 0.826 314 A HN 0.359 nan 8.150 nan 0.000 0.447 315 S N -0.855 114.681 115.700 -0.273 0.000 2.359 315 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 315 S C 1.768 176.271 174.600 -0.162 0.000 1.039 315 S CA 1.981 60.050 58.200 -0.218 0.000 1.042 315 S CB -0.364 62.689 63.200 -0.244 0.000 0.915 315 S HN 0.437 nan 8.310 nan 0.000 0.439 316 M N 0.788 120.306 119.600 -0.138 0.000 2.563 316 M HA 0.227 4.707 4.480 -0.000 0.000 0.231 316 M C 0.142 176.406 176.300 -0.061 0.000 1.136 316 M CA 0.430 55.670 55.300 -0.100 0.000 1.026 316 M CB -1.001 31.543 32.600 -0.094 0.000 1.597 316 M HN 0.254 nan 8.290 nan 0.000 0.495 317 K N 1.048 121.417 120.400 -0.052 0.000 3.278 317 K HA -0.175 4.145 4.320 -0.000 0.000 0.270 317 K C 0.554 177.166 176.600 0.021 0.000 0.955 317 K CA 0.038 56.321 56.287 -0.007 0.000 0.723 317 K CB -1.990 30.503 32.500 -0.011 0.000 1.382 317 K HN 0.416 nan 8.250 nan 0.000 0.461 318 L N -0.882 120.362 121.223 0.035 0.000 2.341 318 L HA 0.107 4.447 4.340 -0.000 0.000 0.214 318 L C 1.175 178.076 176.870 0.053 0.000 1.115 318 L CA 0.653 55.513 54.840 0.033 0.000 0.820 318 L CB -0.294 41.780 42.059 0.024 0.000 0.944 318 L HN 0.493 nan 8.230 nan 0.000 0.452 319 M N -3.380 116.279 119.600 0.099 0.000 3.118 319 M HA 0.331 4.811 4.480 -0.000 0.000 0.276 319 M C -0.475 175.900 176.300 0.125 0.000 1.099 319 M CA -0.825 54.523 55.300 0.080 0.000 0.802 319 M CB 1.335 33.959 32.600 0.040 0.000 1.618 319 M HN -0.130 nan 8.290 nan 0.000 0.535 320 S N 0.954 116.675 115.700 0.034 0.000 2.617 320 S HA 0.596 5.066 4.470 -0.000 0.000 0.255 320 S C 1.102 175.506 174.600 -0.327 0.000 1.318 320 S CA 0.029 58.217 58.200 -0.021 0.000 0.978 320 S CB 0.810 63.981 63.200 -0.048 0.000 0.961 320 S HN 1.093 nan 8.310 nan 0.000 0.582 321 A N 0.389 122.888 122.820 -0.536 0.000 1.858 321 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 321 A C 2.207 179.475 177.584 -0.527 0.000 1.190 321 A CA 1.697 53.117 52.037 -1.029 0.000 0.617 321 A CB -1.400 17.312 19.000 -0.479 0.000 0.827 321 A HN 1.026 nan 8.150 nan 0.000 0.443 322 E N -0.352 119.682 120.200 -0.277 0.000 2.110 322 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 322 E C 1.227 177.743 176.600 -0.140 0.000 0.988 322 E CA 1.474 57.774 56.400 -0.166 0.000 0.804 322 E CB -0.183 29.453 29.700 -0.107 0.000 0.745 322 E HN 0.527 nan 8.360 nan 0.000 0.458 323 D N 0.064 120.383 120.400 -0.135 0.000 2.097 323 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 323 D C 2.021 178.272 176.300 -0.082 0.000 0.984 323 D CA 1.182 55.131 54.000 -0.085 0.000 0.826 323 D CB -0.537 40.231 40.800 -0.054 0.000 0.973 323 D HN 0.085 nan 8.370 nan 0.000 0.460 324 S N -0.081 115.545 115.700 -0.124 0.000 2.351 324 S HA -0.151 4.319 4.470 -0.000 0.000 0.220 324 S C 2.057 176.631 174.600 -0.044 0.000 1.035 324 S CA 1.219 59.387 58.200 -0.054 0.000 1.031 324 S CB -0.183 63.011 63.200 -0.010 0.000 0.928 324 S HN 0.156 nan 8.310 nan 0.000 0.433 325 M N 0.556 120.099 119.600 -0.096 0.000 2.213 325 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 325 M C 2.426 178.702 176.300 -0.041 0.000 1.062 325 M CA 1.344 56.613 55.300 -0.051 0.000 1.105 325 M CB -0.415 32.141 32.600 -0.074 0.000 1.385 325 M HN 0.330 nan 8.290 nan 0.000 0.417 326 R N 1.164 121.631 120.500 -0.054 0.000 2.092 326 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 326 R C 1.854 178.140 176.300 -0.023 0.000 1.119 326 R CA 1.352 57.429 56.100 -0.037 0.000 0.970 326 R CB -0.179 30.097 30.300 -0.040 0.000 0.864 326 R HN 0.348 nan 8.270 nan 0.000 0.440 327 I N 0.129 120.688 120.570 -0.018 0.000 2.233 327 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 327 I C 2.083 178.199 176.117 -0.001 0.000 1.093 327 I CA 1.360 62.655 61.300 -0.008 0.000 1.380 327 I CB -0.346 37.652 38.000 -0.005 0.000 1.067 327 I HN 0.204 nan 8.210 nan 0.000 0.413 328 T N 0.920 115.477 114.554 0.005 0.000 2.635 328 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 328 T C 1.727 176.431 174.700 0.008 0.000 1.040 328 T CA 1.790 63.899 62.100 0.015 0.000 1.156 328 T CB -0.403 68.485 68.868 0.032 0.000 0.863 328 T HN 0.263 nan 8.240 nan 0.000 0.430 329 N N 0.796 119.497 118.700 0.001 0.000 2.069 329 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 329 N C 1.898 177.405 175.510 -0.006 0.000 1.031 329 N CA 1.001 54.048 53.050 -0.005 0.000 0.852 329 N CB -0.403 38.075 38.487 -0.014 0.000 1.018 329 N HN 0.423 nan 8.380 nan 0.000 0.423 330 E N 0.759 120.955 120.200 -0.007 0.000 2.047 330 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 330 E C 1.799 178.397 176.600 -0.003 0.000 0.987 330 E CA 1.298 57.694 56.400 -0.007 0.000 0.799 330 E CB -0.074 29.621 29.700 -0.009 0.000 0.752 330 E HN 0.422 nan 8.360 nan 0.000 0.449 331 S N 0.366 116.065 115.700 -0.001 0.000 2.402 331 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 331 S C 1.936 176.538 174.600 0.004 0.000 1.021 331 S CA 0.809 59.010 58.200 0.001 0.000 0.974 331 S CB -0.410 62.791 63.200 0.003 0.000 0.800 331 S HN 0.293 nan 8.310 nan 0.000 0.484 332 L N 1.344 122.570 121.223 0.006 0.000 2.685 332 L HA 0.405 4.745 4.340 -0.000 0.000 0.233 332 L C 1.342 178.216 176.870 0.006 0.000 1.173 332 L CA -0.001 54.844 54.840 0.009 0.000 0.961 332 L CB -0.803 41.264 42.059 0.013 0.000 1.217 332 L HN 0.489 nan 8.230 nan 0.000 0.478 333 G N 1.566 110.368 108.800 0.002 0.000 2.366 333 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.299 333 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.299 333 G C 0.220 175.118 174.900 -0.003 0.000 1.020 333 G CA -0.152 44.947 45.100 -0.001 0.000 1.026 333 G HN 0.232 nan 8.290 nan 0.000 0.512 334 I N 0.324 120.891 120.570 -0.005 0.000 2.496 334 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 334 I C 1.300 177.407 176.117 -0.017 0.000 1.080 334 I CA -0.217 61.077 61.300 -0.009 0.000 1.404 334 I CB 0.637 38.631 38.000 -0.010 0.000 1.403 334 I HN 0.114 nan 8.210 nan 0.000 0.539 335 L N 6.646 127.856 121.223 -0.022 0.000 2.400 335 L HA 0.627 4.967 4.340 -0.000 0.000 0.264 335 L C 0.193 177.038 176.870 -0.042 0.000 1.061 335 L CA -0.866 53.957 54.840 -0.028 0.000 0.799 335 L CB 1.043 43.087 42.059 -0.026 0.000 1.240 335 L HN 0.614 nan 8.230 nan 0.000 0.461 336 K N -0.701 119.672 120.400 -0.045 0.000 2.499 336 K HA 0.806 5.126 4.320 -0.000 0.000 0.277 336 K C -0.162 176.399 176.600 -0.065 0.000 1.025 336 K CA -0.271 55.978 56.287 -0.063 0.000 0.900 336 K CB 1.808 34.276 32.500 -0.054 0.000 1.494 336 K HN 0.757 nan 8.250 nan 0.000 0.442 337 G N -0.056 108.684 108.800 -0.100 0.000 2.698 337 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.233 337 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.233 337 G C -1.185 173.619 174.900 -0.160 0.000 1.352 337 G CA -0.171 44.866 45.100 -0.105 0.000 0.879 337 G HN 0.537 nan 8.290 nan 0.000 0.567 338 Y N 0.419 120.707 120.300 -0.019 0.000 2.605 338 Y HA 0.271 4.821 4.550 -0.000 0.000 0.336 338 Y C 1.743 177.630 175.900 -0.022 0.000 1.111 338 Y CA 0.546 58.637 58.100 -0.016 0.000 1.422 338 Y CB 1.028 39.496 38.460 0.013 0.000 1.193 338 Y HN 0.677 nan 8.280 nan 0.000 0.526 339 L N 4.454 125.715 121.223 0.064 0.000 2.027 339 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 339 L C 0.205 177.116 176.870 0.069 0.000 1.074 339 L CA 1.823 56.682 54.840 0.032 0.000 0.745 339 L CB -0.112 41.932 42.059 -0.024 0.000 0.898 339 L HN 0.650 nan 8.230 nan 0.000 0.433 340 I N 0.000 120.646 120.570 0.127 0.000 2.984 340 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 340 I CA 0.000 61.389 61.300 0.149 0.000 1.566 340 I CB 0.000 38.054 38.000 0.091 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494