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 1gji_1_B DATA FIRST_RESID 7 DATA SEQUENCE PYIEIFEQPR QRGMRFRYKC EGRSAGSIPG EHSTDNNKTF PSIQILNYFG DATA SEQUENCE KVKIRTTLVT KNEPYKPHPH DLVGKDCRDG YYEAEFGPER RVLSFQNLGI DATA SEQUENCE QCVKKKDLKE SISLRISKKI NPFNVPEEQL HNIDEYDLNV VRLCFQAFLP DATA SEQUENCE DEHGNYTLAL PPLISNPIYD NRAPNTAELR ICRVNKNCGS VKGGDEIFIL DATA SEQUENCE CDKVQKDDIE VRFVLDNWEA KGSFSQADVH RQVAIVFRTP PFLRDITEPI DATA SEQUENCE TVKMQLRRPS DQEVSEPMDF RYLPD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.452 177.300 0.253 0.000 1.155 7 P CA 0.000 63.218 63.100 0.197 0.000 0.800 7 P CB 0.000 31.868 31.700 0.280 0.000 0.726 8 Y N -1.071 119.258 120.300 0.048 0.000 3.246 8 Y HA 0.858 5.408 4.550 0.000 0.000 0.281 8 Y C -0.852 175.057 175.900 0.016 0.000 1.948 8 Y CA -1.571 56.542 58.100 0.022 0.000 1.035 8 Y CB 1.162 39.638 38.460 0.027 0.000 1.620 8 Y HN 0.218 nan 8.280 nan 0.000 0.500 9 I N 0.904 121.333 120.570 -0.234 0.000 2.571 9 I HA 0.446 4.616 4.170 0.000 0.000 0.289 9 I C -1.381 174.446 176.117 -0.483 0.000 1.115 9 I CA -0.700 60.401 61.300 -0.331 0.000 1.045 9 I CB 2.197 40.100 38.000 -0.161 0.000 1.238 9 I HN 0.635 nan 8.210 nan 0.000 0.424 10 E N 6.080 126.010 120.200 -0.450 0.000 2.199 10 E HA 0.542 4.892 4.350 0.000 0.000 0.269 10 E C -1.127 175.333 176.600 -0.234 0.000 0.899 10 E CA -0.901 55.293 56.400 -0.343 0.000 0.772 10 E CB 2.371 31.885 29.700 -0.310 0.000 1.155 10 E HN 0.623 nan 8.360 nan 0.000 0.408 11 I N 5.668 126.112 120.570 -0.209 0.000 2.421 11 I HA -0.003 4.167 4.170 0.000 0.000 0.291 11 I C 0.757 176.818 176.117 -0.094 0.000 1.089 11 I CA -0.027 61.147 61.300 -0.209 0.000 1.354 11 I CB 0.296 38.181 38.000 -0.191 0.000 1.413 11 I HN 0.728 nan 8.210 nan 0.000 0.513 12 F N 6.032 125.871 119.950 -0.185 0.000 2.325 12 F HA 0.019 4.546 4.527 0.000 0.000 0.299 12 F C 1.011 176.741 175.800 -0.117 0.000 1.090 12 F CA 0.719 58.647 58.000 -0.120 0.000 1.392 12 F CB 0.316 39.249 39.000 -0.112 0.000 1.053 12 F HN 0.486 nan 8.300 nan 0.000 0.521 13 E N 0.810 120.888 120.200 -0.203 0.000 2.349 13 E HA 0.128 4.479 4.350 0.000 0.000 0.290 13 E C -1.137 175.349 176.600 -0.189 0.000 0.901 13 E CA -0.729 55.463 56.400 -0.347 0.000 0.800 13 E CB 0.825 30.303 29.700 -0.369 0.000 1.303 13 E HN -0.004 nan 8.360 nan 0.000 0.397 14 Q N 4.085 123.770 119.800 -0.192 0.000 2.373 14 Q HA 0.252 4.592 4.340 0.000 0.000 0.255 14 Q C -2.113 173.852 176.000 -0.059 0.000 0.980 14 Q CA -1.496 54.259 55.803 -0.080 0.000 0.882 14 Q CB 1.072 29.773 28.738 -0.062 0.000 1.249 14 Q HN 0.467 nan 8.270 nan 0.000 0.438 15 P HA 0.107 nan 4.420 nan 0.000 0.275 15 P C -0.323 176.981 177.300 0.007 0.000 1.227 15 P CA -0.225 62.886 63.100 0.019 0.000 0.781 15 P CB 0.787 32.511 31.700 0.041 0.000 0.906 16 R N 2.542 123.047 120.500 0.008 0.000 2.640 16 R HA -0.052 4.288 4.340 0.000 0.000 0.270 16 R C 1.294 177.625 176.300 0.052 0.000 1.024 16 R CA 0.587 56.700 56.100 0.022 0.000 1.085 16 R CB 0.260 30.571 30.300 0.018 0.000 0.963 16 R HN 0.496 nan 8.270 nan 0.000 0.426 17 Q N 1.913 121.762 119.800 0.081 0.000 2.339 17 Q HA 0.081 4.421 4.340 0.000 0.000 0.205 17 Q C 0.049 176.174 176.000 0.209 0.000 0.925 17 Q CA 0.634 56.527 55.803 0.150 0.000 0.898 17 Q CB 0.523 29.391 28.738 0.217 0.000 1.013 17 Q HN 0.360 nan 8.270 nan 0.000 0.504 18 R N -0.920 119.657 120.500 0.129 0.000 2.854 18 R HA 0.482 4.822 4.340 0.000 0.000 0.271 18 R C 0.391 176.727 176.300 0.059 0.000 0.996 18 R CA 0.002 56.160 56.100 0.097 0.000 0.961 18 R CB 1.372 31.700 30.300 0.047 0.000 1.182 18 R HN 0.265 nan 8.270 nan 0.000 0.479 19 G N 0.287 109.112 108.800 0.042 0.000 2.176 19 G HA2 -0.228 3.733 3.960 0.000 0.000 0.232 19 G HA3 -0.228 3.733 3.960 0.000 0.000 0.232 19 G C -0.040 174.885 174.900 0.041 0.000 0.986 19 G CA 0.034 45.153 45.100 0.031 0.000 0.643 19 G HN 0.407 nan 8.290 nan 0.000 0.522 20 M N 0.795 120.431 119.600 0.061 0.000 2.243 20 M HA 0.553 5.033 4.480 0.000 0.000 0.324 20 M C 0.231 176.587 176.300 0.093 0.000 1.031 20 M CA -0.756 54.597 55.300 0.088 0.000 0.949 20 M CB 1.145 33.820 32.600 0.124 0.000 1.615 20 M HN 0.198 nan 8.290 nan 0.000 0.430 21 R N 2.483 123.038 120.500 0.092 0.000 2.410 21 R HA 0.416 4.756 4.340 0.000 0.000 0.288 21 R C -1.139 175.306 176.300 0.240 0.000 1.051 21 R CA -0.264 55.888 56.100 0.087 0.000 1.021 21 R CB 0.932 31.273 30.300 0.070 0.000 1.032 21 R HN 0.404 nan 8.270 nan 0.000 0.481 22 F N 3.168 123.068 119.950 -0.082 0.000 2.420 22 F HA 0.293 4.820 4.527 0.000 0.000 0.352 22 F C 0.729 176.423 175.800 -0.175 0.000 1.108 22 F CA -0.723 57.166 58.000 -0.186 0.000 1.162 22 F CB 0.651 39.457 39.000 -0.323 0.000 1.118 22 F HN 0.188 nan 8.300 nan 0.000 0.510 23 R N 2.977 123.491 120.500 0.023 0.000 2.500 23 R HA 0.331 4.671 4.340 0.000 0.000 0.277 23 R C -0.757 175.515 176.300 -0.046 0.000 1.026 23 R CA -0.702 55.424 56.100 0.043 0.000 1.058 23 R CB 0.525 30.857 30.300 0.053 0.000 1.078 23 R HN 0.418 nan 8.270 nan 0.000 0.509 24 Y N 0.924 121.228 120.300 0.007 0.000 2.334 24 Y HA 0.117 4.667 4.550 0.000 0.000 0.325 24 Y C 1.958 177.857 175.900 -0.001 0.000 1.308 24 Y CA -0.223 57.880 58.100 0.005 0.000 1.389 24 Y CB 0.661 39.132 38.460 0.018 0.000 1.328 24 Y HN 0.503 nan 8.280 nan 0.000 0.532 25 K N 0.419 120.913 120.400 0.157 0.000 2.026 25 K HA -0.186 4.134 4.320 0.000 0.000 0.208 25 K C 1.983 178.636 176.600 0.089 0.000 1.048 25 K CA 1.914 58.252 56.287 0.085 0.000 0.929 25 K CB -0.504 32.039 32.500 0.071 0.000 0.713 25 K HN 0.959 nan 8.250 nan 0.000 0.439 26 C N 0.962 120.328 119.300 0.111 0.000 2.393 26 C HA -0.060 4.400 4.460 0.000 0.000 0.292 26 C C 1.615 176.639 174.990 0.057 0.000 1.347 26 C CA 0.706 59.763 59.018 0.065 0.000 1.810 26 C CB -1.153 26.609 27.740 0.038 0.000 1.899 26 C HN 0.407 nan 8.230 nan 0.000 0.532 27 E N 0.909 121.159 120.200 0.083 0.000 2.489 27 E HA 0.400 4.750 4.350 0.000 0.000 0.193 27 E C 1.277 177.903 176.600 0.043 0.000 1.057 27 E CA 0.456 56.895 56.400 0.066 0.000 0.866 27 E CB 0.099 29.856 29.700 0.096 0.000 0.916 27 E HN 0.912 nan 8.360 nan 0.000 0.500 28 G N 1.622 110.444 108.800 0.036 0.000 2.434 28 G HA2 -0.255 3.705 3.960 0.000 0.000 0.671 28 G HA3 -0.255 3.705 3.960 0.000 0.000 0.671 28 G C 0.226 175.134 174.900 0.013 0.000 1.280 28 G CA -0.289 44.824 45.100 0.021 0.000 0.975 28 G HN 0.213 nan 8.290 nan 0.000 0.510 29 R N -0.630 119.873 120.500 0.005 0.000 2.148 29 R HA 0.281 4.621 4.340 0.000 0.000 0.227 29 R C 1.455 177.752 176.300 -0.006 0.000 1.103 29 R CA 1.548 57.646 56.100 -0.004 0.000 0.983 29 R CB -0.136 30.160 30.300 -0.007 0.000 0.874 29 R HN 0.792 nan 8.270 nan 0.000 0.451 30 S N 0.012 115.713 115.700 0.002 0.000 2.411 30 S HA 0.506 4.976 4.470 0.000 0.000 0.294 30 S C 0.257 174.859 174.600 0.004 0.000 1.115 30 S CA -0.508 57.693 58.200 0.002 0.000 1.071 30 S CB 1.342 64.547 63.200 0.009 0.000 0.967 30 S HN 0.451 nan 8.310 nan 0.000 0.488 31 A N 4.186 127.000 122.820 -0.010 0.000 2.462 31 A HA 0.634 4.954 4.320 0.000 0.000 0.261 31 A C 1.225 178.808 177.584 -0.002 0.000 1.323 31 A CA 0.215 52.243 52.037 -0.016 0.000 0.913 31 A CB -1.207 17.757 19.000 -0.060 0.000 1.028 31 A HN 1.731 nan 8.150 nan 0.000 0.511 32 G N -0.792 108.016 108.800 0.013 0.000 2.615 32 G HA2 0.014 3.974 3.960 0.000 0.000 0.218 32 G HA3 0.014 3.974 3.960 0.000 0.000 0.218 32 G C -0.307 174.612 174.900 0.032 0.000 1.339 32 G CA -0.265 44.853 45.100 0.032 0.000 0.884 32 G HN 1.166 nan 8.290 nan 0.000 0.559 33 S N -0.261 115.478 115.700 0.066 0.000 2.737 33 S HA 0.516 4.986 4.470 0.000 0.000 0.269 33 S C 0.115 174.806 174.600 0.151 0.000 1.150 33 S CA -0.546 57.711 58.200 0.096 0.000 1.077 33 S CB 1.149 64.430 63.200 0.135 0.000 1.075 33 S HN 0.779 nan 8.310 nan 0.000 0.476 34 I N 5.529 126.165 120.570 0.111 0.000 2.742 34 I HA 0.097 4.267 4.170 0.000 0.000 0.287 34 I C -1.804 174.428 176.117 0.192 0.000 1.186 34 I CA -0.714 60.653 61.300 0.112 0.000 1.417 34 I CB 0.271 38.303 38.000 0.053 0.000 1.377 34 I HN 0.318 nan 8.210 nan 0.000 0.556 35 P HA 0.289 nan 4.420 nan 0.000 0.287 35 P C -0.399 176.888 177.300 -0.021 0.000 1.279 35 P CA -0.457 62.645 63.100 0.004 0.000 0.867 35 P CB 1.523 33.176 31.700 -0.079 0.000 1.127 36 G N 0.548 109.292 108.800 -0.093 0.000 2.425 36 G HA2 0.160 4.120 3.960 0.000 0.000 0.302 36 G HA3 0.160 4.120 3.960 0.000 0.000 0.302 36 G C 0.759 175.588 174.900 -0.118 0.000 1.159 36 G CA -0.402 44.639 45.100 -0.099 0.000 0.865 36 G HN 0.488 nan 8.290 nan 0.000 0.515 37 E N 0.617 120.745 120.200 -0.120 0.000 2.119 37 E HA -0.343 4.007 4.350 0.000 0.000 0.221 37 E C 1.747 178.363 176.600 0.026 0.000 1.062 37 E CA 2.245 58.615 56.400 -0.050 0.000 0.894 37 E CB -0.348 29.327 29.700 -0.041 0.000 0.785 37 E HN 0.806 nan 8.360 nan 0.000 0.472 38 H N 0.256 119.282 119.070 -0.075 0.000 2.460 38 H HA -0.032 4.524 4.556 0.000 0.000 0.297 38 H C 1.147 176.427 175.328 -0.081 0.000 1.103 38 H CA 0.036 56.038 56.048 -0.076 0.000 1.292 38 H CB -0.083 29.628 29.762 -0.085 0.000 1.376 38 H HN -0.017 nan 8.280 nan 0.000 0.531 39 S N 1.896 117.593 115.700 -0.005 0.000 3.106 39 S HA -0.070 4.401 4.470 0.000 0.000 0.363 39 S C 0.978 175.542 174.600 -0.058 0.000 1.191 39 S CA 0.148 58.293 58.200 -0.090 0.000 1.191 39 S CB -0.021 63.062 63.200 -0.196 0.000 0.884 39 S HN 0.486 nan 8.310 nan 0.000 0.526 40 T N 2.089 116.615 114.554 -0.047 0.000 3.225 40 T HA 0.247 4.598 4.350 0.000 0.000 0.347 40 T C 0.937 175.611 174.700 -0.043 0.000 1.254 40 T CA 0.220 62.300 62.100 -0.033 0.000 0.950 40 T CB 0.120 68.975 68.868 -0.023 0.000 1.873 40 T HN 0.568 nan 8.240 nan 0.000 0.563 41 D N -0.913 119.470 120.400 -0.028 0.000 2.463 41 D HA 0.058 4.698 4.640 0.000 0.000 0.237 41 D C 1.467 177.757 176.300 -0.017 0.000 1.013 41 D CA 0.122 54.109 54.000 -0.023 0.000 0.910 41 D CB 0.206 40.998 40.800 -0.012 0.000 1.080 41 D HN 0.398 nan 8.370 nan 0.000 0.498 42 N N 0.607 119.299 118.700 -0.013 0.000 2.392 42 N HA 0.038 4.778 4.740 0.000 0.000 0.177 42 N C -0.267 175.239 175.510 -0.006 0.000 1.066 42 N CA 0.316 53.363 53.050 -0.005 0.000 0.895 42 N CB 0.423 38.909 38.487 -0.002 0.000 0.988 42 N HN 0.248 nan 8.380 nan 0.000 0.457 43 N N 1.082 119.772 118.700 -0.017 0.000 2.733 43 N HA 0.063 4.803 4.740 0.000 0.000 0.271 43 N C -0.990 174.490 175.510 -0.050 0.000 1.720 43 N CA -0.307 52.732 53.050 -0.018 0.000 0.803 43 N CB 1.036 39.519 38.487 -0.008 0.000 1.208 43 N HN 0.160 nan 8.380 nan 0.000 0.498 44 K N 0.100 120.447 120.400 -0.088 0.000 2.237 44 K HA 0.316 4.636 4.320 0.000 0.000 0.270 44 K C 0.151 176.548 176.600 -0.337 0.000 1.015 44 K CA -0.170 55.994 56.287 -0.205 0.000 0.949 44 K CB 0.793 33.152 32.500 -0.234 0.000 0.976 44 K HN 0.094 nan 8.250 nan 0.000 0.472 45 T N -0.774 113.511 114.554 -0.448 0.000 2.883 45 T HA 0.665 5.015 4.350 0.000 0.000 0.284 45 T C -0.634 173.575 174.700 -0.819 0.000 1.041 45 T CA -0.849 60.980 62.100 -0.451 0.000 1.007 45 T CB 0.658 69.448 68.868 -0.131 0.000 1.220 45 T HN 0.503 nan 8.240 nan 0.000 0.552 46 F N -0.544 119.415 119.950 0.015 0.000 2.613 46 F HA 0.586 5.113 4.527 0.000 0.000 0.314 46 F C -2.633 173.180 175.800 0.022 0.000 1.075 46 F CA -2.760 55.249 58.000 0.015 0.000 0.945 46 F CB 1.827 40.836 39.000 0.014 0.000 1.310 46 F HN 0.342 nan 8.300 nan 0.000 0.467 47 P HA 0.099 nan 4.420 nan 0.000 0.260 47 P C -1.031 176.426 177.300 0.262 0.000 1.185 47 P CA 0.193 63.432 63.100 0.232 0.000 0.763 47 P CB 0.464 32.342 31.700 0.297 0.000 0.776 48 S N 2.797 118.574 115.700 0.129 0.000 2.564 48 S HA 0.862 5.332 4.470 0.000 0.000 0.274 48 S C -0.651 173.917 174.600 -0.053 0.000 1.124 48 S CA -0.833 57.370 58.200 0.004 0.000 0.869 48 S CB 1.237 64.456 63.200 0.033 0.000 1.105 48 S HN 0.339 nan 8.310 nan 0.000 0.472 49 I N -1.420 119.050 120.570 -0.166 0.000 3.095 49 I HA 0.785 4.955 4.170 0.000 0.000 0.310 49 I C -1.106 174.895 176.117 -0.194 0.000 1.196 49 I CA -0.836 60.326 61.300 -0.231 0.000 0.985 49 I CB 2.163 39.856 38.000 -0.512 0.000 1.250 49 I HN 0.892 nan 8.210 nan 0.000 0.446 50 Q N 3.058 122.763 119.800 -0.157 0.000 2.372 50 Q HA 0.565 4.905 4.340 0.000 0.000 0.273 50 Q C -1.754 174.189 176.000 -0.095 0.000 1.078 50 Q CA -0.889 54.841 55.803 -0.122 0.000 0.806 50 Q CB 2.292 30.981 28.738 -0.082 0.000 1.332 50 Q HN 0.749 nan 8.270 nan 0.000 0.435 51 I N 4.870 125.430 120.570 -0.016 0.000 2.308 51 I HA 0.160 4.331 4.170 0.000 0.000 0.293 51 I C -0.182 176.023 176.117 0.146 0.000 1.078 51 I CA -0.346 60.992 61.300 0.064 0.000 1.292 51 I CB 0.095 38.196 38.000 0.168 0.000 1.423 51 I HN 0.554 nan 8.210 nan 0.000 0.493 52 L N 6.371 127.681 121.223 0.146 0.000 2.375 52 L HA 0.316 4.656 4.340 0.000 0.000 0.271 52 L C 1.012 178.097 176.870 0.359 0.000 1.107 52 L CA 0.066 55.064 54.840 0.264 0.000 0.806 52 L CB 0.318 42.596 42.059 0.365 0.000 1.146 52 L HN 0.709 nan 8.230 nan 0.000 0.447 53 N N 1.524 120.392 118.700 0.280 0.000 2.815 53 N HA -0.257 4.484 4.740 0.000 0.000 0.248 53 N C -1.192 174.513 175.510 0.325 0.000 1.110 53 N CA 0.485 53.680 53.050 0.241 0.000 0.699 53 N CB -0.819 37.786 38.487 0.197 0.000 1.040 53 N HN 0.608 nan 8.380 nan 0.000 0.555 54 Y N 0.082 120.485 120.300 0.171 0.000 2.620 54 Y HA 0.551 5.101 4.550 0.000 0.000 0.331 54 Y C -2.113 173.943 175.900 0.260 0.000 1.173 54 Y CA -1.124 57.089 58.100 0.188 0.000 1.076 54 Y CB 1.137 39.698 38.460 0.168 0.000 1.336 54 Y HN 0.028 nan 8.280 nan 0.000 0.459 55 F N 4.094 123.664 119.950 -0.633 0.000 2.607 55 F HA 0.794 5.321 4.527 0.000 0.000 0.322 55 F C -0.640 174.787 175.800 -0.622 0.000 1.176 55 F CA 0.221 58.019 58.000 -0.337 0.000 0.977 55 F CB 1.650 40.539 39.000 -0.185 0.000 1.242 55 F HN 0.881 nan 8.300 nan 0.000 0.465 56 G N 4.376 112.707 108.800 -0.783 0.000 2.350 56 G HA2 0.169 4.129 3.960 0.000 0.000 0.304 56 G HA3 0.169 4.129 3.960 0.000 0.000 0.304 56 G C -1.866 172.995 174.900 -0.065 0.000 1.421 56 G CA -1.328 43.453 45.100 -0.532 0.000 0.934 56 G HN 0.659 nan 8.290 nan 0.000 0.632 57 K N -0.565 119.767 120.400 -0.114 0.000 2.380 57 K HA 0.552 4.872 4.320 0.000 0.000 0.267 57 K C 0.387 176.879 176.600 -0.179 0.000 0.990 57 K CA 0.274 56.483 56.287 -0.131 0.000 0.946 57 K CB 1.054 33.538 32.500 -0.027 0.000 0.937 57 K HN 1.057 nan 8.250 nan 0.000 0.491 58 V N -1.561 117.932 119.914 -0.702 0.000 3.252 58 V HA 0.387 4.507 4.120 0.000 0.000 0.294 58 V C -1.428 173.778 176.094 -1.480 0.000 1.661 58 V CA -1.327 60.302 62.300 -1.118 0.000 1.030 58 V CB 1.612 32.748 31.823 -1.146 0.000 1.131 58 V HN 0.818 nan 8.190 nan 0.000 0.480 59 K N 0.528 120.360 120.400 -0.947 0.000 2.375 59 K HA 0.833 5.153 4.320 0.000 0.000 0.249 59 K C -1.980 174.874 176.600 0.423 0.000 0.942 59 K CA -0.679 55.462 56.287 -0.244 0.000 0.806 59 K CB 3.040 35.200 32.500 -0.566 0.000 1.227 59 K HN 0.882 nan 8.250 nan 0.000 0.430 60 I N 2.254 123.087 120.570 0.438 0.000 2.730 60 I HA 0.474 4.645 4.170 0.000 0.000 0.298 60 I C -1.514 174.780 176.117 0.295 0.000 1.089 60 I CA -0.978 60.539 61.300 0.361 0.000 1.041 60 I CB 1.943 40.068 38.000 0.208 0.000 1.235 60 I HN 0.763 nan 8.210 nan 0.000 0.423 61 R N 4.890 125.554 120.500 0.273 0.000 2.473 61 R HA 0.430 4.770 4.340 0.000 0.000 0.303 61 R C -1.648 174.693 176.300 0.068 0.000 1.002 61 R CA -0.362 55.870 56.100 0.220 0.000 0.884 61 R CB 1.631 32.071 30.300 0.235 0.000 1.173 61 R HN 0.671 nan 8.270 nan 0.000 0.464 62 T N 3.910 118.484 114.554 0.033 0.000 2.743 62 T HA 0.316 4.666 4.350 0.000 0.000 0.293 62 T C -0.194 174.414 174.700 -0.154 0.000 0.945 62 T CA -0.104 61.828 62.100 -0.281 0.000 1.030 62 T CB 1.268 69.785 68.868 -0.585 0.000 0.912 62 T HN 0.698 nan 8.240 nan 0.000 0.483 63 T N 1.171 115.579 114.554 -0.242 0.000 2.906 63 T HA 0.711 5.061 4.350 0.000 0.000 0.295 63 T C -0.837 173.733 174.700 -0.217 0.000 1.075 63 T CA -1.038 60.966 62.100 -0.160 0.000 1.005 63 T CB 1.093 69.862 68.868 -0.165 0.000 1.136 63 T HN 0.129 nan 8.240 nan 0.000 0.498 64 L N 2.271 123.399 121.223 -0.157 0.000 2.289 64 L HA 0.725 5.065 4.340 0.000 0.000 0.285 64 L C 0.222 177.041 176.870 -0.085 0.000 1.049 64 L CA -0.419 54.319 54.840 -0.170 0.000 0.804 64 L CB 1.304 43.247 42.059 -0.192 0.000 1.195 64 L HN 0.832 nan 8.230 nan 0.000 0.428 65 V N -1.042 118.825 119.914 -0.077 0.000 3.158 65 V HA 0.833 4.953 4.120 0.000 0.000 0.311 65 V C 0.214 176.355 176.094 0.079 0.000 1.181 65 V CA -0.778 61.534 62.300 0.020 0.000 1.054 65 V CB 1.452 33.311 31.823 0.060 0.000 1.085 65 V HN 0.788 nan 8.190 nan 0.000 0.446 66 T N -1.463 113.169 114.554 0.131 0.000 2.726 66 T HA 0.262 4.613 4.350 0.000 0.000 0.294 66 T C 0.606 175.423 174.700 0.195 0.000 1.013 66 T CA 0.390 62.593 62.100 0.173 0.000 0.996 66 T CB 0.748 69.656 68.868 0.067 0.000 1.016 66 T HN 0.984 nan 8.240 nan 0.000 0.529 67 K N -0.263 120.245 120.400 0.181 0.000 2.367 67 K HA 0.102 4.422 4.320 0.000 0.000 0.194 67 K C 0.630 177.355 176.600 0.209 0.000 1.027 67 K CA -0.277 56.115 56.287 0.175 0.000 1.075 67 K CB -0.016 32.555 32.500 0.119 0.000 0.845 67 K HN 0.613 nan 8.250 nan 0.000 0.529 68 N N 1.751 120.553 118.700 0.169 0.000 2.518 68 N HA -0.088 4.652 4.740 0.000 0.000 0.266 68 N C 0.684 176.132 175.510 -0.103 0.000 1.196 68 N CA 0.319 53.407 53.050 0.063 0.000 0.947 68 N CB 1.118 39.645 38.487 0.068 0.000 1.098 68 N HN 0.132 nan 8.380 nan 0.000 0.450 69 E N 2.369 122.458 120.200 -0.184 0.000 2.095 69 E HA -0.179 4.171 4.350 0.000 0.000 0.212 69 E C -1.228 174.926 176.600 -0.743 0.000 1.044 69 E CA 0.971 57.124 56.400 -0.412 0.000 0.857 69 E CB -0.615 28.942 29.700 -0.238 0.000 0.764 69 E HN 0.622 nan 8.360 nan 0.000 0.462 70 P HA 0.016 nan 4.420 nan 0.000 0.274 70 P C -1.342 175.781 177.300 -0.295 0.000 1.470 70 P CA 0.017 62.876 63.100 -0.403 0.000 1.001 70 P CB -0.399 31.192 31.700 -0.181 0.000 1.332 71 Y N 3.502 123.670 120.300 -0.221 0.000 2.754 71 Y HA 0.030 4.580 4.550 0.001 0.000 0.349 71 Y C 1.570 177.507 175.900 0.062 0.000 1.179 71 Y CA -0.017 58.022 58.100 -0.103 0.000 1.538 71 Y CB -0.200 38.156 38.460 -0.175 0.000 1.200 71 Y HN 0.348 nan 8.280 nan 0.000 0.522 72 K N 4.752 125.239 120.400 0.145 0.000 2.208 72 K HA 0.622 4.942 4.320 0.000 0.000 0.247 72 K C -3.130 173.452 176.600 -0.029 0.000 0.953 72 K CA -2.365 53.952 56.287 0.051 0.000 0.837 72 K CB 1.839 34.310 32.500 -0.048 0.000 1.131 72 K HN 0.142 nan 8.250 nan 0.000 0.431 73 P HA -0.151 nan 4.420 nan 0.000 0.264 73 P C -0.859 176.341 177.300 -0.167 0.000 1.179 73 P CA 0.430 63.481 63.100 -0.082 0.000 0.763 73 P CB 0.390 32.037 31.700 -0.089 0.000 0.806 74 H N 3.668 122.617 119.070 -0.202 0.000 2.479 74 H HA 0.235 4.791 4.556 0.000 0.000 0.335 74 H C -1.631 173.567 175.328 -0.217 0.000 1.142 74 H CA -2.006 53.887 56.048 -0.258 0.000 1.234 74 H CB 1.427 31.061 29.762 -0.215 0.000 1.503 74 H HN 0.171 nan 8.280 nan 0.000 0.510 75 P HA -0.102 nan 4.420 nan 0.000 0.216 75 P C 0.003 177.349 177.300 0.077 0.000 1.153 75 P CA 0.975 64.037 63.100 -0.063 0.000 0.848 75 P CB 0.120 31.733 31.700 -0.146 0.000 0.787 76 H N 0.376 119.552 119.070 0.176 0.000 2.998 76 H HA 0.059 4.616 4.556 0.000 0.000 0.353 76 H C 0.320 175.593 175.328 -0.092 0.000 1.099 76 H CA 0.179 56.207 56.048 -0.034 0.000 1.393 76 H CB -0.353 29.276 29.762 -0.222 0.000 1.343 76 H HN 0.098 nan 8.280 nan 0.000 0.609 77 D N 0.953 121.360 120.400 0.013 0.000 2.268 77 D HA 0.215 4.855 4.640 0.000 0.000 0.249 77 D C -0.110 176.123 176.300 -0.111 0.000 1.008 77 D CA -0.660 53.317 54.000 -0.039 0.000 0.939 77 D CB 1.724 42.503 40.800 -0.035 0.000 1.170 77 D HN 0.107 nan 8.370 nan 0.000 0.468 78 L N 1.835 123.002 121.223 -0.093 0.000 2.287 78 L HA 0.411 4.751 4.340 0.000 0.000 0.287 78 L C -0.591 176.227 176.870 -0.086 0.000 1.022 78 L CA -0.803 53.967 54.840 -0.117 0.000 0.814 78 L CB 1.086 43.088 42.059 -0.095 0.000 1.217 78 L HN 0.235 nan 8.230 nan 0.000 0.420 79 V N 2.541 122.403 119.914 -0.087 0.000 2.919 79 V HA 1.125 5.245 4.120 0.000 0.000 0.316 79 V C -0.052 176.018 176.094 -0.041 0.000 1.077 79 V CA 0.209 62.471 62.300 -0.063 0.000 0.977 79 V CB 1.305 33.091 31.823 -0.061 0.000 1.039 79 V HN 1.186 nan 8.190 nan 0.000 0.441 80 G N 1.937 110.721 108.800 -0.027 0.000 2.353 80 G HA2 0.080 4.040 3.960 0.000 0.000 0.424 80 G HA3 0.080 4.040 3.960 0.000 0.000 0.424 80 G C -0.550 174.360 174.900 0.016 0.000 1.320 80 G CA -0.478 44.618 45.100 -0.006 0.000 0.995 80 G HN 1.540 nan 8.290 nan 0.000 0.580 81 K N 0.608 121.023 120.400 0.026 0.000 2.438 81 K HA 0.064 4.384 4.320 0.000 0.000 0.270 81 K C 0.046 176.688 176.600 0.068 0.000 1.095 81 K CA 1.599 57.908 56.287 0.037 0.000 1.174 81 K CB -0.228 32.301 32.500 0.048 0.000 0.830 81 K HN 0.658 nan 8.250 nan 0.000 0.487 82 D N 1.506 121.874 120.400 -0.053 0.000 2.907 82 D HA -0.168 4.472 4.640 0.000 0.000 0.226 82 D C -0.780 175.359 176.300 -0.269 0.000 1.141 82 D CA 0.883 54.757 54.000 -0.210 0.000 0.779 82 D CB -1.759 38.815 40.800 -0.377 0.000 1.095 82 D HN 0.460 nan 8.370 nan 0.000 0.430 83 C N 0.603 119.820 119.300 -0.139 0.000 2.411 83 C HA 0.798 5.259 4.460 0.000 0.000 0.330 83 C C 0.653 175.504 174.990 -0.233 0.000 1.224 83 C CA -0.593 58.330 59.018 -0.159 0.000 1.770 83 C CB 1.955 29.666 27.740 -0.048 0.000 2.297 83 C HN 0.311 nan 8.230 nan 0.000 0.507 84 R N 1.787 122.065 120.500 -0.370 0.000 2.604 84 R HA 0.243 4.584 4.340 0.000 0.000 0.261 84 R C -1.252 174.803 176.300 -0.409 0.000 1.080 84 R CA -0.263 55.636 56.100 -0.336 0.000 0.917 84 R CB 0.907 31.020 30.300 -0.313 0.000 1.252 84 R HN 0.897 nan 8.270 nan 0.000 0.456 85 D N 2.625 122.907 120.400 -0.198 0.000 2.837 85 D HA -0.181 4.459 4.640 0.000 0.000 0.230 85 D C 0.618 176.911 176.300 -0.011 0.000 1.152 85 D CA 1.968 55.917 54.000 -0.084 0.000 0.736 85 D CB -0.950 39.832 40.800 -0.030 0.000 1.084 85 D HN 1.074 nan 8.370 nan 0.000 0.429 86 G N -0.453 108.312 108.800 -0.059 0.000 2.179 86 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 86 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 86 G C 0.059 174.998 174.900 0.065 0.000 0.977 86 G CA 1.070 46.173 45.100 0.005 0.000 0.641 86 G HN 0.852 nan 8.290 nan 0.000 0.533 87 Y N -2.209 118.056 120.300 -0.059 0.000 2.588 87 Y HA 0.757 5.307 4.550 0.001 0.000 0.343 87 Y C -0.622 175.264 175.900 -0.024 0.000 1.065 87 Y CA -2.942 55.125 58.100 -0.056 0.000 1.038 87 Y CB 0.859 39.280 38.460 -0.066 0.000 1.297 87 Y HN 0.454 nan 8.280 nan 0.000 0.467 88 Y N 2.057 122.344 120.300 -0.021 0.000 2.323 88 Y HA 0.603 5.153 4.550 0.000 0.000 0.331 88 Y C -0.715 175.201 175.900 0.026 0.000 1.092 88 Y CA -0.699 57.346 58.100 -0.092 0.000 1.150 88 Y CB 1.384 39.756 38.460 -0.147 0.000 1.200 88 Y HN 0.902 nan 8.280 nan 0.000 0.472 89 E N 4.500 124.389 120.200 -0.519 0.000 2.308 89 E HA 0.782 5.132 4.350 0.000 0.000 0.275 89 E C -2.037 174.271 176.600 -0.487 0.000 0.890 89 E CA -0.878 55.364 56.400 -0.264 0.000 0.754 89 E CB 1.622 31.314 29.700 -0.015 0.000 1.207 89 E HN 0.895 nan 8.360 nan 0.000 0.426 90 A N 3.407 126.110 122.820 -0.196 0.000 2.608 90 A HA 0.485 4.806 4.320 0.000 0.000 0.292 90 A C -1.169 176.476 177.584 0.102 0.000 1.066 90 A CA -0.793 51.190 52.037 -0.090 0.000 0.676 90 A CB 1.428 20.390 19.000 -0.064 0.000 1.277 90 A HN 0.644 nan 8.150 nan 0.000 0.413 91 E N -0.473 119.774 120.200 0.079 0.000 2.292 91 E HA 0.737 5.087 4.350 0.000 0.000 0.258 91 E C -1.308 175.475 176.600 0.305 0.000 1.115 91 E CA -0.362 56.078 56.400 0.067 0.000 0.929 91 E CB 1.350 31.028 29.700 -0.037 0.000 1.161 91 E HN 0.755 nan 8.360 nan 0.000 0.453 92 F N -2.290 117.629 119.950 -0.052 0.000 2.911 92 F HA 0.414 4.941 4.527 0.000 0.000 0.349 92 F C -0.175 175.627 175.800 0.003 0.000 1.222 92 F CA -1.147 56.850 58.000 -0.006 0.000 1.164 92 F CB -0.031 38.979 39.000 0.016 0.000 1.454 92 F HN 0.504 nan 8.300 nan 0.000 0.616 93 G N 2.759 111.585 108.800 0.043 0.000 2.744 93 G HA2 0.349 4.309 3.960 0.000 0.000 0.257 93 G HA3 0.349 4.309 3.960 0.000 0.000 0.257 93 G C -1.559 173.331 174.900 -0.016 0.000 1.244 93 G CA -1.011 44.069 45.100 -0.033 0.000 0.916 93 G HN 0.543 nan 8.290 nan 0.000 0.564 94 P HA -0.057 nan 4.420 nan 0.000 0.228 94 P C 0.635 177.962 177.300 0.045 0.000 1.151 94 P CA 0.632 63.553 63.100 -0.298 0.000 0.770 94 P CB 0.278 31.320 31.700 -1.097 0.000 0.786 95 E N 0.891 121.149 120.200 0.096 0.000 4.116 95 E HA -0.109 4.241 4.350 0.000 0.000 0.539 95 E C 0.641 177.335 176.600 0.156 0.000 1.515 95 E CA 0.498 56.985 56.400 0.145 0.000 3.389 95 E CB -0.676 29.081 29.700 0.096 0.000 0.871 95 E HN 0.108 nan 8.360 nan 0.000 0.411 96 R N 1.324 121.879 120.500 0.092 0.000 2.474 96 R HA -0.149 4.191 4.340 0.000 0.000 0.290 96 R C 1.391 177.714 176.300 0.038 0.000 0.918 96 R CA 0.529 56.655 56.100 0.043 0.000 1.130 96 R CB 0.021 30.316 30.300 -0.010 0.000 0.881 96 R HN 0.354 nan 8.270 nan 0.000 0.416 97 R N 1.742 122.253 120.500 0.018 0.000 2.103 97 R HA -0.121 4.219 4.340 0.000 0.000 0.234 97 R C 0.722 176.968 176.300 -0.092 0.000 1.132 97 R CA 1.225 57.327 56.100 0.004 0.000 0.925 97 R CB -0.515 29.769 30.300 -0.027 0.000 0.842 97 R HN 0.305 nan 8.270 nan 0.000 0.430 98 V N 2.529 122.324 119.914 -0.198 0.000 2.673 98 V HA 0.011 4.131 4.120 0.000 0.000 0.303 98 V C 0.222 176.144 176.094 -0.287 0.000 1.046 98 V CA 0.537 62.651 62.300 -0.310 0.000 1.126 98 V CB 0.690 32.219 31.823 -0.489 0.000 0.934 98 V HN 0.197 nan 8.190 nan 0.000 0.487 99 L N 5.570 126.576 121.223 -0.362 0.000 2.345 99 L HA 0.427 4.767 4.340 0.000 0.000 0.274 99 L C 0.173 176.551 176.870 -0.819 0.000 0.999 99 L CA -0.156 54.353 54.840 -0.551 0.000 0.849 99 L CB 1.745 43.449 42.059 -0.591 0.000 1.220 99 L HN 0.791 nan 8.230 nan 0.000 0.422 100 S N 1.680 116.976 115.700 -0.673 0.000 2.578 100 S HA 0.734 5.205 4.470 0.000 0.000 0.283 100 S C -0.741 173.382 174.600 -0.796 0.000 1.195 100 S CA -0.555 57.317 58.200 -0.546 0.000 1.050 100 S CB 1.325 64.433 63.200 -0.154 0.000 1.012 100 S HN 0.272 nan 8.310 nan 0.000 0.511 101 F N 1.488 121.397 119.950 -0.068 0.000 2.513 101 F HA 0.419 4.947 4.527 0.000 0.000 0.358 101 F C 1.144 176.797 175.800 -0.244 0.000 1.118 101 F CA -0.771 57.112 58.000 -0.196 0.000 1.037 101 F CB 1.262 40.099 39.000 -0.272 0.000 1.276 101 F HN 0.660 nan 8.300 nan 0.000 0.446 102 Q N 1.394 120.990 119.800 -0.340 0.000 1.864 102 Q HA -0.085 4.255 4.340 0.000 0.000 0.219 102 Q C 0.632 176.401 176.000 -0.386 0.000 0.975 102 Q CA 0.571 55.851 55.803 -0.872 0.000 0.862 102 Q CB -0.240 27.847 28.738 -1.086 0.000 0.913 102 Q HN 0.574 nan 8.270 nan 0.000 0.431 103 N N 1.496 120.042 118.700 -0.257 0.000 2.383 103 N HA 0.009 4.749 4.740 0.000 0.000 0.295 103 N C -1.355 174.120 175.510 -0.059 0.000 1.281 103 N CA -0.143 52.843 53.050 -0.108 0.000 1.048 103 N CB -0.123 38.326 38.487 -0.063 0.000 1.455 103 N HN 0.145 nan 8.380 nan 0.000 0.488 104 L N 2.756 123.945 121.223 -0.056 0.000 2.485 104 L HA 0.438 4.778 4.340 0.000 0.000 0.260 104 L C 0.382 177.214 176.870 -0.064 0.000 0.998 104 L CA -0.740 54.053 54.840 -0.078 0.000 0.883 104 L CB 1.562 43.553 42.059 -0.112 0.000 1.196 104 L HN 0.390 nan 8.230 nan 0.000 0.443 105 G N 3.209 111.965 108.800 -0.073 0.000 2.537 105 G HA2 0.773 4.733 3.960 0.000 0.000 0.323 105 G HA3 0.773 4.733 3.960 0.000 0.000 0.323 105 G C -0.830 173.973 174.900 -0.160 0.000 1.207 105 G CA -0.515 44.534 45.100 -0.084 0.000 0.976 105 G HN 0.372 nan 8.290 nan 0.000 0.487 106 I N 0.511 120.949 120.570 -0.220 0.000 2.411 106 I HA 0.232 4.403 4.170 0.000 0.000 0.284 106 I C -0.221 175.674 176.117 -0.370 0.000 1.012 106 I CA -0.369 60.690 61.300 -0.402 0.000 1.119 106 I CB 1.952 39.476 38.000 -0.795 0.000 1.261 106 I HN 0.381 nan 8.210 nan 0.000 0.448 107 Q N 5.969 125.595 119.800 -0.291 0.000 2.296 107 Q HA 0.371 4.711 4.340 0.000 0.000 0.257 107 Q C -0.628 175.158 176.000 -0.357 0.000 0.942 107 Q CA -0.683 54.977 55.803 -0.238 0.000 0.939 107 Q CB 1.205 29.869 28.738 -0.123 0.000 1.198 107 Q HN 0.838 nan 8.270 nan 0.000 0.429 108 C N 2.574 121.568 119.300 -0.511 0.000 2.365 108 C HA 0.822 5.282 4.460 0.000 0.000 0.351 108 C C 0.479 175.291 174.990 -0.297 0.000 1.240 108 C CA -1.139 57.422 59.018 -0.761 0.000 2.062 108 C CB -0.428 26.749 27.740 -0.938 0.000 2.387 108 C HN 0.665 nan 8.230 nan 0.000 0.537 109 V N 1.073 121.060 119.914 0.123 0.000 2.743 109 V HA 0.485 4.606 4.120 0.000 0.000 0.301 109 V C 0.148 176.344 176.094 0.170 0.000 1.057 109 V CA -0.726 61.658 62.300 0.141 0.000 1.006 109 V CB 0.371 32.299 31.823 0.176 0.000 1.024 109 V HN 0.949 nan 8.190 nan 0.000 0.473 110 K N 1.949 122.478 120.400 0.214 0.000 2.319 110 K HA 0.205 4.525 4.320 0.000 0.000 0.265 110 K C 0.921 177.633 176.600 0.186 0.000 1.000 110 K CA -0.372 56.074 56.287 0.266 0.000 0.943 110 K CB 0.716 33.349 32.500 0.220 0.000 0.950 110 K HN 0.616 nan 8.250 nan 0.000 0.485 111 K N 1.520 122.025 120.400 0.175 0.000 2.160 111 K HA -0.176 4.144 4.320 0.000 0.000 0.206 111 K C 1.657 178.313 176.600 0.095 0.000 1.047 111 K CA 1.270 57.634 56.287 0.127 0.000 0.930 111 K CB 0.054 32.621 32.500 0.111 0.000 0.720 111 K HN 0.357 nan 8.250 nan 0.000 0.450 112 K N 1.139 121.594 120.400 0.091 0.000 2.026 112 K HA -0.135 4.185 4.320 0.000 0.000 0.208 112 K C 1.541 178.182 176.600 0.067 0.000 1.048 112 K CA 1.375 57.703 56.287 0.069 0.000 0.929 112 K CB -0.356 32.182 32.500 0.063 0.000 0.713 112 K HN 0.178 nan 8.250 nan 0.000 0.439 113 D N 1.599 122.047 120.400 0.080 0.000 2.265 113 D HA -0.157 4.484 4.640 0.000 0.000 0.208 113 D C 1.791 178.129 176.300 0.062 0.000 0.977 113 D CA 0.204 54.247 54.000 0.071 0.000 0.871 113 D CB -0.186 40.665 40.800 0.085 0.000 0.925 113 D HN 0.016 nan 8.370 nan 0.000 0.485 114 L N 1.425 122.688 121.223 0.067 0.000 2.010 114 L HA -0.273 4.067 4.340 0.000 0.000 0.219 114 L C 2.076 178.971 176.870 0.042 0.000 1.077 114 L CA 1.966 56.838 54.840 0.052 0.000 0.773 114 L CB -0.638 41.457 42.059 0.060 0.000 0.892 114 L HN 0.054 nan 8.230 nan 0.000 0.436 115 K N -0.144 120.283 120.400 0.045 0.000 1.965 115 K HA -0.259 4.061 4.320 0.000 0.000 0.214 115 K C 1.979 178.597 176.600 0.031 0.000 1.042 115 K CA 1.668 57.980 56.287 0.042 0.000 0.950 115 K CB -0.465 32.060 32.500 0.043 0.000 0.733 115 K HN 0.352 nan 8.250 nan 0.000 0.441 116 E N 0.312 120.532 120.200 0.033 0.000 2.200 116 E HA -0.300 4.050 4.350 0.000 0.000 0.211 116 E C 1.929 178.541 176.600 0.019 0.000 1.048 116 E CA 1.856 58.273 56.400 0.028 0.000 0.851 116 E CB -0.235 29.483 29.700 0.031 0.000 0.747 116 E HN 0.359 nan 8.360 nan 0.000 0.462 117 S N -0.286 115.426 115.700 0.020 0.000 2.359 117 S HA -0.144 4.326 4.470 0.000 0.000 0.224 117 S C 1.960 176.551 174.600 -0.014 0.000 1.035 117 S CA 1.415 59.621 58.200 0.011 0.000 1.018 117 S CB -0.246 62.965 63.200 0.018 0.000 0.876 117 S HN 0.379 nan 8.310 nan 0.000 0.448 118 I N 0.927 121.479 120.570 -0.030 0.000 2.439 118 I HA -0.086 4.085 4.170 0.000 0.000 0.251 118 I C 2.493 178.562 176.117 -0.079 0.000 1.139 118 I CA 0.728 61.984 61.300 -0.073 0.000 1.438 118 I CB -0.358 37.590 38.000 -0.087 0.000 1.085 118 I HN 0.265 nan 8.210 nan 0.000 0.427 119 S N 0.957 116.631 115.700 -0.043 0.000 2.383 119 S HA -0.148 4.322 4.470 0.000 0.000 0.229 119 S C 1.858 176.448 174.600 -0.017 0.000 1.030 119 S CA 1.334 59.519 58.200 -0.025 0.000 1.002 119 S CB -0.230 62.978 63.200 0.014 0.000 0.829 119 S HN 0.244 nan 8.310 nan 0.000 0.467 120 L N 1.042 122.259 121.223 -0.010 0.000 2.291 120 L HA 0.096 4.437 4.340 0.000 0.000 0.214 120 L C 2.371 179.236 176.870 -0.008 0.000 1.120 120 L CA 1.099 55.938 54.840 -0.001 0.000 0.799 120 L CB -0.386 41.678 42.059 0.009 0.000 0.925 120 L HN 0.055 nan 8.230 nan 0.000 0.446 121 R N -0.527 119.956 120.500 -0.028 0.000 2.148 121 R HA 0.083 4.423 4.340 0.000 0.000 0.223 121 R C 2.132 178.404 176.300 -0.047 0.000 1.088 121 R CA 1.007 57.084 56.100 -0.040 0.000 0.985 121 R CB -0.401 29.861 30.300 -0.064 0.000 0.880 121 R HN 0.370 nan 8.270 nan 0.000 0.451 122 I N 0.236 120.778 120.570 -0.047 0.000 2.206 122 I HA -0.131 4.039 4.170 0.000 0.000 0.239 122 I C 0.884 176.994 176.117 -0.012 0.000 1.078 122 I CA 0.942 62.222 61.300 -0.033 0.000 1.367 122 I CB -0.228 37.754 38.000 -0.030 0.000 1.078 122 I HN -0.111 nan 8.210 nan 0.000 0.413 123 S N 1.342 117.039 115.700 -0.004 0.000 3.305 123 S HA 0.015 4.485 4.470 0.000 0.000 0.248 123 S C 1.051 175.652 174.600 0.002 0.000 1.288 123 S CA 0.471 58.674 58.200 0.004 0.000 1.249 123 S CB -0.396 62.810 63.200 0.010 0.000 1.116 123 S HN 0.348 nan 8.310 nan 0.000 0.465 124 K N 0.608 121.003 120.400 -0.007 0.000 2.563 124 K HA 0.124 4.444 4.320 0.000 0.000 0.189 124 K C 0.714 177.295 176.600 -0.031 0.000 1.803 124 K CA 0.208 56.491 56.287 -0.007 0.000 1.139 124 K CB 0.276 32.779 32.500 0.006 0.000 1.648 124 K HN 0.107 nan 8.250 nan 0.000 0.583 125 K N 0.726 121.103 120.400 -0.039 0.000 3.556 125 K HA -0.099 4.221 4.320 0.000 0.000 0.272 125 K C -0.736 175.814 176.600 -0.083 0.000 1.243 125 K CA 0.616 56.874 56.287 -0.049 0.000 0.981 125 K CB -1.433 31.039 32.500 -0.047 0.000 1.319 125 K HN 0.190 nan 8.250 nan 0.000 0.505 126 I N 2.926 123.427 120.570 -0.115 0.000 2.705 126 I HA -0.031 4.139 4.170 0.000 0.000 0.291 126 I C 0.453 176.505 176.117 -0.109 0.000 1.146 126 I CA 0.559 61.761 61.300 -0.164 0.000 1.383 126 I CB -0.141 37.752 38.000 -0.178 0.000 1.454 126 I HN 0.217 nan 8.210 nan 0.000 0.581 127 N N 8.822 127.463 118.700 -0.099 0.000 2.805 127 N HA 0.112 4.852 4.740 0.000 0.000 0.216 127 N C -1.792 173.668 175.510 -0.083 0.000 1.447 127 N CA -0.886 52.130 53.050 -0.056 0.000 0.785 127 N CB 1.041 39.518 38.487 -0.017 0.000 1.458 127 N HN 0.178 nan 8.380 nan 0.000 0.547 128 P HA -0.059 nan 4.420 nan 0.000 0.224 128 P C 0.261 177.253 177.300 -0.513 0.000 1.142 128 P CA 0.885 63.751 63.100 -0.391 0.000 0.778 128 P CB -0.049 31.312 31.700 -0.565 0.000 0.764 129 F N -0.800 119.156 119.950 0.011 0.000 2.735 129 F HA 0.285 4.812 4.527 0.000 0.000 0.308 129 F C 0.547 176.357 175.800 0.017 0.000 1.112 129 F CA -1.012 57.005 58.000 0.028 0.000 1.235 129 F CB -1.076 37.962 39.000 0.065 0.000 1.027 129 F HN -0.160 nan 8.300 nan 0.000 0.528 130 N N 1.192 119.974 118.700 0.136 0.000 2.686 130 N HA -0.156 4.584 4.740 0.000 0.000 0.261 130 N C -0.357 175.213 175.510 0.100 0.000 1.001 130 N CA 0.163 53.268 53.050 0.092 0.000 0.764 130 N CB -0.836 37.696 38.487 0.075 0.000 0.898 130 N HN 0.165 nan 8.380 nan 0.000 0.544 131 V N -1.880 118.098 119.914 0.107 0.000 2.530 131 V HA 0.467 4.587 4.120 0.000 0.000 0.282 131 V C -1.548 174.588 176.094 0.071 0.000 1.048 131 V CA -1.744 60.607 62.300 0.084 0.000 0.997 131 V CB 0.923 32.796 31.823 0.084 0.000 0.987 131 V HN -0.035 nan 8.190 nan 0.000 0.477 132 P HA -0.048 nan 4.420 nan 0.000 0.269 132 P C 0.735 178.096 177.300 0.103 0.000 1.185 132 P CA 0.478 63.618 63.100 0.066 0.000 0.769 132 P CB 0.593 32.323 31.700 0.050 0.000 0.809 133 E N 2.667 122.933 120.200 0.111 0.000 1.969 133 E HA -0.255 4.095 4.350 0.000 0.000 0.204 133 E C 1.671 178.448 176.600 0.296 0.000 0.982 133 E CA 1.668 58.186 56.400 0.198 0.000 0.871 133 E CB -0.652 29.119 29.700 0.119 0.000 0.815 133 E HN 0.543 nan 8.360 nan 0.000 0.527 134 E N 1.098 121.324 120.200 0.042 0.000 2.352 134 E HA -0.326 4.024 4.350 0.000 0.000 0.203 134 E C 1.854 178.534 176.600 0.134 0.000 1.024 134 E CA 1.829 58.179 56.400 -0.084 0.000 0.842 134 E CB -0.457 29.170 29.700 -0.122 0.000 0.753 134 E HN 0.610 nan 8.360 nan 0.000 0.508 135 Q N -0.001 119.900 119.800 0.168 0.000 2.163 135 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 135 Q C 1.981 178.107 176.000 0.209 0.000 0.954 135 Q CA 0.596 56.483 55.803 0.141 0.000 0.851 135 Q CB -0.024 28.768 28.738 0.090 0.000 0.928 135 Q HN 0.321 nan 8.270 nan 0.000 0.459 136 L N 0.725 122.090 121.223 0.237 0.000 2.675 136 L HA -0.007 4.333 4.340 0.000 0.000 0.238 136 L C -0.006 176.922 176.870 0.096 0.000 1.155 136 L CA 1.197 56.120 54.840 0.139 0.000 0.881 136 L CB -0.213 41.856 42.059 0.018 0.000 1.008 136 L HN 0.225 nan 8.230 nan 0.000 0.443 137 H N -2.329 116.828 119.070 0.145 0.000 2.528 137 H HA 0.322 4.878 4.556 0.000 0.000 0.282 137 H C 0.448 175.788 175.328 0.020 0.000 1.097 137 H CA -0.266 55.847 56.048 0.109 0.000 1.121 137 H CB -0.271 29.517 29.762 0.044 0.000 1.590 137 H HN 0.181 nan 8.280 nan 0.000 0.553 138 N N 1.290 120.040 118.700 0.084 0.000 3.105 138 N HA 0.041 4.781 4.740 0.000 0.000 0.309 138 N C 0.914 175.767 175.510 -1.096 0.000 1.291 138 N CA 0.000 52.846 53.050 -0.340 0.000 1.153 138 N CB -0.372 37.974 38.487 -0.234 0.000 1.447 138 N HN 0.410 nan 8.380 nan 0.000 0.555 139 I N -0.435 119.801 120.570 -0.558 0.000 2.091 139 I HA -0.324 3.846 4.170 0.000 0.000 0.240 139 I C 0.241 176.072 176.117 -0.477 0.000 1.046 139 I CA 1.435 62.472 61.300 -0.439 0.000 1.306 139 I CB -0.181 37.760 38.000 -0.098 0.000 1.018 139 I HN 0.276 nan 8.210 nan 0.000 0.404 140 D N 1.195 121.406 120.400 -0.314 0.000 2.885 140 D HA 0.011 4.651 4.640 0.000 0.000 0.234 140 D C 0.986 177.149 176.300 -0.228 0.000 1.129 140 D CA 0.318 54.196 54.000 -0.203 0.000 0.991 140 D CB -0.002 40.728 40.800 -0.117 0.000 1.137 140 D HN 0.331 nan 8.370 nan 0.000 0.459 141 E N 0.305 120.309 120.200 -0.325 0.000 2.321 141 E HA -0.072 4.278 4.350 0.000 0.000 0.158 141 E C -0.812 175.742 176.600 -0.076 0.000 0.877 141 E CA -0.134 56.143 56.400 -0.205 0.000 1.344 141 E CB 0.107 29.676 29.700 -0.218 0.000 1.630 141 E HN 0.155 nan 8.360 nan 0.000 0.669 142 Y N 1.466 121.741 120.300 -0.043 0.000 2.327 142 Y HA 0.383 4.933 4.550 -0.000 0.000 0.336 142 Y C 0.122 176.003 175.900 -0.031 0.000 1.035 142 Y CA -1.228 56.823 58.100 -0.081 0.000 1.165 142 Y CB 0.684 39.025 38.460 -0.199 0.000 1.181 142 Y HN -0.132 nan 8.280 nan 0.000 0.494 143 D N 3.476 123.997 120.400 0.202 0.000 2.339 143 D HA 0.226 4.866 4.640 0.000 0.000 0.241 143 D C 0.465 176.938 176.300 0.287 0.000 1.183 143 D CA 0.020 54.142 54.000 0.202 0.000 0.859 143 D CB 0.674 41.594 40.800 0.200 0.000 1.067 143 D HN 0.537 nan 8.370 nan 0.000 0.484 144 L N 2.788 124.168 121.223 0.261 0.000 2.627 144 L HA 0.132 4.473 4.340 0.000 0.000 0.233 144 L C 0.826 178.005 176.870 0.515 0.000 1.144 144 L CA 0.364 55.445 54.840 0.401 0.000 0.892 144 L CB -0.373 41.880 42.059 0.323 0.000 1.039 144 L HN 0.406 nan 8.230 nan 0.000 0.442 145 N N -1.040 117.842 118.700 0.304 0.000 2.205 145 N HA 0.110 4.850 4.740 0.000 0.000 0.201 145 N C -0.308 175.263 175.510 0.101 0.000 1.128 145 N CA -0.099 53.010 53.050 0.099 0.000 0.867 145 N CB 1.718 40.239 38.487 0.057 0.000 0.996 145 N HN 0.033 nan 8.380 nan 0.000 0.503 146 V N 0.905 120.978 119.914 0.265 0.000 2.891 146 V HA 0.594 4.715 4.120 0.000 0.000 0.304 146 V C -1.168 174.977 176.094 0.085 0.000 1.171 146 V CA -0.641 61.733 62.300 0.124 0.000 0.943 146 V CB 1.665 33.474 31.823 -0.023 0.000 1.037 146 V HN -0.106 nan 8.190 nan 0.000 0.427 147 V N 3.954 123.838 119.914 -0.051 0.000 3.156 147 V HA 0.817 4.937 4.120 0.000 0.000 0.311 147 V C -0.683 175.301 176.094 -0.183 0.000 1.208 147 V CA -1.148 61.028 62.300 -0.206 0.000 1.063 147 V CB 2.283 33.833 31.823 -0.455 0.000 1.098 147 V HN 0.996 nan 8.190 nan 0.000 0.452 148 R N 0.203 120.590 120.500 -0.188 0.000 2.725 148 R HA 0.713 5.053 4.340 0.000 0.000 0.277 148 R C -1.478 174.674 176.300 -0.247 0.000 0.987 148 R CA -0.757 55.221 56.100 -0.204 0.000 0.901 148 R CB 2.292 32.458 30.300 -0.223 0.000 1.207 148 R HN 0.727 nan 8.270 nan 0.000 0.463 149 L N 1.534 122.589 121.223 -0.279 0.000 2.305 149 L HA 0.388 4.728 4.340 0.000 0.000 0.281 149 L C -0.203 176.378 176.870 -0.481 0.000 1.085 149 L CA -0.630 53.941 54.840 -0.449 0.000 0.813 149 L CB 1.435 43.123 42.059 -0.617 0.000 1.157 149 L HN 0.584 nan 8.230 nan 0.000 0.436 150 C N 4.986 123.990 119.300 -0.494 0.000 2.258 150 C HA 0.490 4.951 4.460 0.000 0.000 0.321 150 C C -0.012 174.718 174.990 -0.433 0.000 1.168 150 C CA -0.854 57.955 59.018 -0.348 0.000 1.531 150 C CB -1.082 26.514 27.740 -0.240 0.000 2.095 150 C HN 0.533 nan 8.230 nan 0.000 0.449 151 F N 3.863 123.711 119.950 -0.170 0.000 2.427 151 F HA 0.433 4.960 4.527 -0.000 0.000 0.352 151 F C 0.738 176.435 175.800 -0.171 0.000 1.100 151 F CA 0.276 58.174 58.000 -0.170 0.000 1.191 151 F CB 0.733 39.647 39.000 -0.142 0.000 1.128 151 F HN 0.489 nan 8.300 nan 0.000 0.533 152 Q N 2.652 122.453 119.800 0.002 0.000 2.695 152 Q HA 0.587 4.928 4.340 0.000 0.000 0.246 152 Q C -1.257 174.664 176.000 -0.131 0.000 0.961 152 Q CA -0.559 55.149 55.803 -0.159 0.000 0.708 152 Q CB 1.421 30.038 28.738 -0.202 0.000 1.282 152 Q HN 0.815 nan 8.270 nan 0.000 0.482 153 A N 3.153 125.896 122.820 -0.129 0.000 2.328 153 A HA 0.670 4.990 4.320 0.000 0.000 0.284 153 A C -1.120 176.372 177.584 -0.153 0.000 1.160 153 A CA -0.080 51.970 52.037 0.022 0.000 0.818 153 A CB 0.195 19.243 19.000 0.079 0.000 1.087 153 A HN 0.599 nan 8.150 nan 0.000 0.504 154 F N 2.332 122.307 119.950 0.041 0.000 2.449 154 F HA 0.473 5.000 4.527 0.000 0.000 0.342 154 F C 0.216 176.021 175.800 0.007 0.000 1.127 154 F CA -0.452 57.561 58.000 0.023 0.000 0.975 154 F CB 1.373 40.398 39.000 0.043 0.000 1.146 154 F HN 0.377 nan 8.300 nan 0.000 0.444 155 L N 3.773 125.090 121.223 0.157 0.000 2.431 155 L HA 0.508 4.849 4.340 0.000 0.000 0.260 155 L C -2.308 174.708 176.870 0.243 0.000 1.098 155 L CA -2.215 52.677 54.840 0.086 0.000 0.800 155 L CB 0.891 42.894 42.059 -0.092 0.000 1.210 155 L HN 0.276 nan 8.230 nan 0.000 0.465 156 P HA 0.030 nan 4.420 nan 0.000 0.268 156 P C -1.421 175.900 177.300 0.035 0.000 1.204 156 P CA -0.236 62.891 63.100 0.045 0.000 0.768 156 P CB 0.358 32.071 31.700 0.022 0.000 0.842 157 D N 0.247 120.631 120.400 -0.027 0.000 2.466 157 D HA 0.071 4.711 4.640 0.000 0.000 0.262 157 D C 0.068 176.375 176.300 0.011 0.000 1.177 157 D CA -0.848 53.157 54.000 0.008 0.000 1.035 157 D CB 0.026 40.826 40.800 -0.000 0.000 1.105 157 D HN 0.320 nan 8.370 nan 0.000 0.551 158 E N 0.422 120.644 120.200 0.036 0.000 2.070 158 E HA -0.175 4.175 4.350 0.000 0.000 0.249 158 E C -0.822 175.843 176.600 0.108 0.000 1.247 158 E CA 0.026 56.463 56.400 0.061 0.000 1.009 158 E CB -0.986 28.744 29.700 0.049 0.000 1.093 158 E HN 0.562 nan 8.360 nan 0.000 0.443 159 H N 0.893 119.943 119.070 -0.033 0.000 3.275 159 H HA -0.207 4.350 4.556 0.000 0.000 0.306 159 H C -0.115 175.172 175.328 -0.068 0.000 0.881 159 H CA 1.383 57.402 56.048 -0.048 0.000 0.946 159 H CB -0.901 28.841 29.762 -0.033 0.000 1.536 159 H HN 0.827 nan 8.280 nan 0.000 0.332 160 G N 2.774 111.408 108.800 -0.277 0.000 2.564 160 G HA2 0.057 4.017 3.960 0.000 0.000 0.139 160 G HA3 0.057 4.017 3.960 0.000 0.000 0.139 160 G C -0.414 174.283 174.900 -0.338 0.000 1.147 160 G CA -0.079 44.868 45.100 -0.254 0.000 1.031 160 G HN 0.645 nan 8.290 nan 0.000 0.482 161 N N -1.107 117.401 118.700 -0.320 0.000 2.718 161 N HA 0.604 5.344 4.740 0.000 0.000 0.298 161 N C -1.051 174.093 175.510 -0.610 0.000 1.369 161 N CA -0.065 52.665 53.050 -0.533 0.000 0.839 161 N CB 0.059 38.372 38.487 -0.291 0.000 1.108 161 N HN 0.440 nan 8.380 nan 0.000 0.489 162 Y N -0.705 119.563 120.300 -0.054 0.000 2.356 162 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 162 Y C 0.377 176.286 175.900 0.016 0.000 0.958 162 Y CA -0.462 57.630 58.100 -0.013 0.000 1.196 162 Y CB 1.661 40.112 38.460 -0.016 0.000 1.137 162 Y HN 0.371 nan 8.280 nan 0.000 0.485 163 T N 1.235 115.902 114.554 0.189 0.000 3.048 163 T HA 0.154 4.504 4.350 0.000 0.000 0.254 163 T C 0.465 175.308 174.700 0.238 0.000 0.942 163 T CA -0.291 61.923 62.100 0.190 0.000 0.931 163 T CB 0.175 69.097 68.868 0.090 0.000 1.220 163 T HN 0.354 nan 8.240 nan 0.000 0.503 164 L N 3.152 124.482 121.223 0.177 0.000 2.699 164 L HA 0.362 4.702 4.340 0.000 0.000 0.283 164 L C 0.508 177.442 176.870 0.107 0.000 1.166 164 L CA -0.600 54.313 54.840 0.123 0.000 1.043 164 L CB -0.662 41.454 42.059 0.094 0.000 1.369 164 L HN 0.182 nan 8.230 nan 0.000 0.462 165 A N 5.473 128.329 122.820 0.060 0.000 2.362 165 A HA 0.567 4.887 4.320 0.000 0.000 0.276 165 A C 0.168 177.638 177.584 -0.189 0.000 1.153 165 A CA -0.489 51.426 52.037 -0.203 0.000 0.813 165 A CB 0.396 19.210 19.000 -0.310 0.000 1.081 165 A HN 0.636 nan 8.150 nan 0.000 0.507 166 L N 2.790 123.876 121.223 -0.229 0.000 2.439 166 L HA 0.325 4.665 4.340 0.000 0.000 0.259 166 L C -1.991 174.800 176.870 -0.131 0.000 1.129 166 L CA -2.039 52.735 54.840 -0.110 0.000 0.803 166 L CB 0.301 42.326 42.059 -0.055 0.000 1.161 166 L HN 0.431 nan 8.230 nan 0.000 0.462 167 P HA 0.046 nan 4.420 nan 0.000 0.262 167 P C -2.476 174.806 177.300 -0.031 0.000 1.182 167 P CA -0.534 62.567 63.100 0.001 0.000 0.761 167 P CB -0.203 31.549 31.700 0.086 0.000 0.795 168 P HA 0.108 nan 4.420 nan 0.000 0.270 168 P C -0.638 176.704 177.300 0.071 0.000 1.242 168 P CA 0.012 63.016 63.100 -0.161 0.000 0.768 168 P CB 0.273 31.607 31.700 -0.609 0.000 0.820 169 L N 5.423 126.695 121.223 0.082 0.000 2.343 169 L HA 0.585 4.925 4.340 0.000 0.000 0.275 169 L C -0.549 176.432 176.870 0.185 0.000 1.056 169 L CA -0.616 54.314 54.840 0.149 0.000 0.804 169 L CB 0.920 43.033 42.059 0.090 0.000 1.203 169 L HN 0.278 nan 8.230 nan 0.000 0.440 170 I N 3.007 123.658 120.570 0.136 0.000 2.498 170 I HA 0.468 4.638 4.170 0.000 0.000 0.290 170 I C -0.038 176.094 176.117 0.025 0.000 1.032 170 I CA -0.252 61.052 61.300 0.006 0.000 1.073 170 I CB 1.871 39.712 38.000 -0.265 0.000 1.251 170 I HN 0.849 nan 8.210 nan 0.000 0.426 171 S N 5.107 120.836 115.700 0.049 0.000 2.661 171 S HA 0.380 4.850 4.470 0.000 0.000 0.265 171 S C 0.077 174.664 174.600 -0.021 0.000 1.225 171 S CA -0.570 57.677 58.200 0.079 0.000 0.986 171 S CB 0.584 63.886 63.200 0.170 0.000 1.008 171 S HN 0.783 nan 8.310 nan 0.000 0.565 172 N N 1.973 120.671 118.700 -0.003 0.000 2.371 172 N HA 0.244 4.984 4.740 0.000 0.000 0.243 172 N C -2.392 173.078 175.510 -0.067 0.000 1.287 172 N CA -1.110 51.930 53.050 -0.017 0.000 0.911 172 N CB 0.107 38.599 38.487 0.009 0.000 1.142 172 N HN 0.571 nan 8.380 nan 0.000 0.451 173 P HA 0.117 nan 4.420 nan 0.000 0.272 173 P C -0.814 176.301 177.300 -0.308 0.000 1.230 173 P CA 0.459 63.391 63.100 -0.280 0.000 0.788 173 P CB 0.847 32.290 31.700 -0.429 0.000 0.949 174 I N 1.791 122.138 120.570 -0.371 0.000 2.476 174 I HA 0.247 4.418 4.170 0.000 0.000 0.281 174 I C -0.491 175.548 176.117 -0.130 0.000 1.040 174 I CA -0.827 60.389 61.300 -0.140 0.000 1.094 174 I CB 1.030 39.024 38.000 -0.011 0.000 1.219 174 I HN 0.247 nan 8.210 nan 0.000 0.450 175 Y N 3.228 123.570 120.300 0.069 0.000 2.327 175 Y HA 0.142 4.692 4.550 0.000 0.000 0.336 175 Y C 0.761 176.488 175.900 -0.289 0.000 1.035 175 Y CA -0.581 57.485 58.100 -0.057 0.000 1.165 175 Y CB 0.521 38.949 38.460 -0.053 0.000 1.181 175 Y HN 0.481 nan 8.280 nan 0.000 0.494 176 D N 3.344 123.342 120.400 -0.670 0.000 2.383 176 D HA -0.148 4.492 4.640 0.000 0.000 0.275 176 D C 1.008 177.023 176.300 -0.476 0.000 1.344 176 D CA 0.514 53.718 54.000 -1.326 0.000 0.984 176 D CB 0.210 40.009 40.800 -1.668 0.000 1.104 176 D HN 0.543 nan 8.370 nan 0.000 0.524 177 N N 3.824 122.359 118.700 -0.274 0.000 2.635 177 N HA -0.120 4.621 4.740 0.000 0.000 0.191 177 N C 1.255 176.708 175.510 -0.096 0.000 1.155 177 N CA 0.259 53.240 53.050 -0.115 0.000 0.927 177 N CB 0.091 38.553 38.487 -0.043 0.000 0.976 177 N HN 0.396 nan 8.380 nan 0.000 0.448 178 R N 0.318 120.737 120.500 -0.135 0.000 2.115 178 R HA 0.066 4.406 4.340 0.000 0.000 0.230 178 R C 0.531 176.808 176.300 -0.037 0.000 1.111 178 R CA 0.313 56.384 56.100 -0.047 0.000 0.976 178 R CB -0.294 30.002 30.300 -0.006 0.000 0.870 178 R HN 0.119 nan 8.270 nan 0.000 0.445 179 A N 1.184 123.960 122.820 -0.073 0.000 2.327 179 A HA 0.349 4.669 4.320 0.000 0.000 0.283 179 A C -1.840 175.719 177.584 -0.042 0.000 1.127 179 A CA -1.342 50.670 52.037 -0.040 0.000 0.810 179 A CB 0.780 19.757 19.000 -0.038 0.000 1.066 179 A HN -0.066 nan 8.150 nan 0.000 0.492 180 P HA -0.082 nan 4.420 nan 0.000 0.220 180 P C 0.821 178.096 177.300 -0.042 0.000 1.152 180 P CA 1.065 64.147 63.100 -0.030 0.000 0.812 180 P CB 0.115 31.804 31.700 -0.018 0.000 0.792 181 N N -1.190 117.485 118.700 -0.041 0.000 2.422 181 N HA -0.020 4.720 4.740 0.000 0.000 0.181 181 N C 0.897 176.347 175.510 -0.099 0.000 1.080 181 N CA 1.245 54.262 53.050 -0.056 0.000 0.893 181 N CB -1.018 37.449 38.487 -0.034 0.000 0.973 181 N HN 0.197 nan 8.380 nan 0.000 0.456 182 T N -3.962 110.538 114.554 -0.091 0.000 3.040 182 T HA 0.562 4.913 4.350 0.000 0.000 0.266 182 T C 0.707 175.343 174.700 -0.107 0.000 1.005 182 T CA -0.393 61.630 62.100 -0.128 0.000 0.906 182 T CB 0.209 69.084 68.868 0.012 0.000 1.082 182 T HN 0.277 nan 8.240 nan 0.000 0.531 183 A N 1.254 124.022 122.820 -0.087 0.000 2.313 183 A HA 0.571 4.891 4.320 0.000 0.000 0.261 183 A C 0.180 177.725 177.584 -0.065 0.000 1.090 183 A CA -0.638 51.361 52.037 -0.063 0.000 0.807 183 A CB 0.342 19.313 19.000 -0.048 0.000 1.055 183 A HN 0.544 nan 8.150 nan 0.000 0.492 184 E N 0.346 120.522 120.200 -0.041 0.000 2.331 184 E HA 0.432 4.782 4.350 0.000 0.000 0.272 184 E C -1.067 175.511 176.600 -0.036 0.000 1.036 184 E CA -0.327 56.051 56.400 -0.036 0.000 0.864 184 E CB 0.479 30.169 29.700 -0.016 0.000 1.035 184 E HN 0.534 nan 8.360 nan 0.000 0.408 185 L N 4.588 125.787 121.223 -0.040 0.000 2.326 185 L HA 0.435 4.775 4.340 0.000 0.000 0.278 185 L C 0.173 177.025 176.870 -0.030 0.000 1.092 185 L CA -0.196 54.621 54.840 -0.038 0.000 0.810 185 L CB 0.871 42.901 42.059 -0.047 0.000 1.153 185 L HN 0.531 nan 8.230 nan 0.000 0.439 186 R N 4.291 124.776 120.500 -0.025 0.000 2.518 186 R HA 0.426 4.766 4.340 0.000 0.000 0.287 186 R C -1.528 174.764 176.300 -0.014 0.000 1.135 186 R CA -0.524 55.565 56.100 -0.018 0.000 0.967 186 R CB 1.028 31.321 30.300 -0.011 0.000 1.212 186 R HN 0.581 nan 8.270 nan 0.000 0.422 187 I N 5.399 125.961 120.570 -0.013 0.000 2.363 187 I HA 0.033 4.203 4.170 0.000 0.000 0.292 187 I C 0.959 177.079 176.117 0.006 0.000 1.075 187 I CA -0.507 60.791 61.300 -0.003 0.000 1.333 187 I CB 0.926 38.923 38.000 -0.004 0.000 1.415 187 I HN 0.831 nan 8.210 nan 0.000 0.502 188 C N 5.042 124.349 119.300 0.012 0.000 2.500 188 C HA 0.081 4.541 4.460 0.000 0.000 0.279 188 C C 1.300 176.302 174.990 0.020 0.000 1.288 188 C CA 0.371 59.398 59.018 0.015 0.000 1.710 188 C CB -0.492 27.258 27.740 0.017 0.000 2.052 188 C HN 0.791 nan 8.230 nan 0.000 0.488 189 R N -1.068 119.450 120.500 0.030 0.000 2.663 189 R HA 0.614 4.954 4.340 0.000 0.000 0.267 189 R C -2.103 174.227 176.300 0.051 0.000 1.038 189 R CA -0.205 55.915 56.100 0.033 0.000 0.886 189 R CB 1.288 31.605 30.300 0.028 0.000 1.249 189 R HN 0.047 nan 8.270 nan 0.000 0.463 190 V N 3.099 123.042 119.914 0.048 0.000 3.040 190 V HA 0.313 4.434 4.120 0.000 0.000 0.312 190 V C 0.244 176.362 176.094 0.040 0.000 1.115 190 V CA -0.764 61.574 62.300 0.065 0.000 0.998 190 V CB 2.088 33.960 31.823 0.082 0.000 1.042 190 V HN 0.995 nan 8.190 nan 0.000 0.433 191 N N 1.244 119.966 118.700 0.038 0.000 2.392 191 N HA 0.079 4.819 4.740 0.000 0.000 0.177 191 N C -0.039 175.459 175.510 -0.020 0.000 1.066 191 N CA 0.109 53.154 53.050 -0.009 0.000 0.895 191 N CB 0.669 39.124 38.487 -0.053 0.000 0.988 191 N HN 0.673 nan 8.380 nan 0.000 0.457 192 K N 0.360 120.763 120.400 0.006 0.000 2.535 192 K HA 0.160 4.480 4.320 0.000 0.000 0.251 192 K C -0.884 175.704 176.600 -0.020 0.000 0.942 192 K CA -0.502 55.774 56.287 -0.017 0.000 0.798 192 K CB 1.513 34.014 32.500 0.001 0.000 1.267 192 K HN 0.083 nan 8.250 nan 0.000 0.434 193 N N -0.242 118.382 118.700 -0.126 0.000 2.230 193 N HA 0.061 4.801 4.740 0.000 0.000 0.202 193 N C -0.112 174.996 175.510 -0.670 0.000 1.119 193 N CA -0.389 52.535 53.050 -0.210 0.000 0.851 193 N CB 0.277 38.679 38.487 -0.142 0.000 0.990 193 N HN 0.579 nan 8.380 nan 0.000 0.497 194 C N -2.895 115.944 119.300 -0.768 0.000 3.285 194 C HA 0.994 5.454 4.460 0.000 0.000 0.325 194 C C -0.019 174.645 174.990 -0.544 0.000 1.304 194 C CA -0.434 57.918 59.018 -1.109 0.000 1.319 194 C CB 1.437 28.863 27.740 -0.523 0.000 1.640 194 C HN 0.355 nan 8.230 nan 0.000 0.477 195 G N 0.389 109.038 108.800 -0.252 0.000 2.663 195 G HA2 0.664 4.624 3.960 0.000 0.000 0.299 195 G HA3 0.664 4.624 3.960 0.000 0.000 0.299 195 G C -1.125 173.938 174.900 0.272 0.000 1.372 195 G CA 0.112 45.332 45.100 0.200 0.000 0.781 195 G HN 1.497 nan 8.290 nan 0.000 0.491 196 S N -1.440 114.413 115.700 0.256 0.000 2.585 196 S HA 0.201 4.671 4.470 0.000 0.000 0.273 196 S C 1.511 176.318 174.600 0.346 0.000 1.339 196 S CA 0.203 58.540 58.200 0.229 0.000 1.028 196 S CB 1.413 64.695 63.200 0.137 0.000 0.906 196 S HN 1.430 nan 8.310 nan 0.000 0.528 197 V N 4.455 124.496 119.914 0.211 0.000 2.970 197 V HA 0.002 4.122 4.120 0.000 0.000 0.260 197 V C 1.856 177.933 176.094 -0.029 0.000 1.100 197 V CA 1.824 64.125 62.300 0.001 0.000 1.122 197 V CB -0.668 31.113 31.823 -0.069 0.000 0.721 197 V HN 0.918 nan 8.190 nan 0.000 0.483 198 K N 1.172 121.598 120.400 0.045 0.000 2.209 198 K HA 0.173 4.493 4.320 0.000 0.000 0.204 198 K C 0.980 177.613 176.600 0.054 0.000 1.048 198 K CA 0.744 57.049 56.287 0.029 0.000 0.940 198 K CB -0.638 31.886 32.500 0.040 0.000 0.729 198 K HN 0.760 nan 8.250 nan 0.000 0.451 199 G N -0.604 108.269 108.800 0.123 0.000 3.284 199 G HA2 0.035 3.995 3.960 0.000 0.000 0.665 199 G HA3 0.035 3.995 3.960 0.000 0.000 0.665 199 G C 0.373 175.330 174.900 0.095 0.000 0.894 199 G CA -0.035 45.152 45.100 0.144 0.000 0.838 199 G HN 0.507 nan 8.290 nan 0.000 0.501 200 G N 1.911 110.770 108.800 0.098 0.000 4.511 200 G HA2 0.131 4.091 3.960 0.000 0.000 0.220 200 G HA3 0.131 4.091 3.960 0.000 0.000 0.220 200 G C -0.189 174.760 174.900 0.082 0.000 0.733 200 G CA 0.333 45.482 45.100 0.082 0.000 0.897 200 G HN 0.851 nan 8.290 nan 0.000 0.691 201 D N 1.534 121.992 120.400 0.096 0.000 2.417 201 D HA 0.154 4.794 4.640 0.000 0.000 0.250 201 D C -0.006 176.324 176.300 0.050 0.000 1.166 201 D CA 0.377 54.431 54.000 0.090 0.000 0.881 201 D CB 1.813 42.699 40.800 0.143 0.000 1.164 201 D HN 0.390 nan 8.370 nan 0.000 0.467 202 E N 2.718 122.942 120.200 0.039 0.000 2.180 202 E HA 0.250 4.600 4.350 0.000 0.000 0.283 202 E C -0.525 176.068 176.600 -0.011 0.000 1.061 202 E CA -0.368 56.040 56.400 0.014 0.000 0.861 202 E CB 0.573 30.325 29.700 0.086 0.000 1.056 202 E HN 0.378 nan 8.360 nan 0.000 0.407 203 I N 4.213 124.639 120.570 -0.240 0.000 2.493 203 I HA 0.284 4.454 4.170 0.000 0.000 0.298 203 I C -0.760 175.251 176.117 -0.177 0.000 0.998 203 I CA -0.934 60.202 61.300 -0.274 0.000 1.137 203 I CB 1.134 38.758 38.000 -0.626 0.000 1.310 203 I HN 0.480 nan 8.210 nan 0.000 0.445 204 F N 5.899 125.706 119.950 -0.238 0.000 2.402 204 F HA 0.482 5.009 4.527 0.000 0.000 0.355 204 F C 0.145 175.900 175.800 -0.075 0.000 1.123 204 F CA -0.565 57.351 58.000 -0.139 0.000 1.021 204 F CB 1.046 39.992 39.000 -0.089 0.000 1.160 204 F HN 0.131 nan 8.300 nan 0.000 0.451 205 I N 5.194 125.796 120.570 0.053 0.000 2.354 205 I HA 0.322 4.492 4.170 0.000 0.000 0.292 205 I C -0.721 175.432 176.117 0.059 0.000 0.989 205 I CA -0.645 60.710 61.300 0.091 0.000 1.188 205 I CB 1.426 39.516 38.000 0.149 0.000 1.342 205 I HN 0.337 nan 8.210 nan 0.000 0.457 206 L N 6.958 128.220 121.223 0.066 0.000 2.307 206 L HA 0.567 4.907 4.340 0.000 0.000 0.282 206 L C -0.243 176.648 176.870 0.034 0.000 1.051 206 L CA -0.459 54.414 54.840 0.055 0.000 0.804 206 L CB 1.440 43.535 42.059 0.061 0.000 1.197 206 L HN 0.744 nan 8.230 nan 0.000 0.431 207 C N -0.693 118.621 119.300 0.023 0.000 3.336 207 C HA 0.527 4.988 4.460 0.000 0.000 0.339 207 C C -0.683 174.310 174.990 0.005 0.000 1.468 207 C CA -1.094 57.929 59.018 0.009 0.000 1.287 207 C CB 1.614 29.351 27.740 -0.004 0.000 1.682 207 C HN 0.639 nan 8.230 nan 0.000 0.451 208 D N 1.102 121.501 120.400 -0.002 0.000 2.362 208 D HA 0.244 4.884 4.640 0.000 0.000 0.242 208 D C -0.087 176.208 176.300 -0.009 0.000 1.132 208 D CA 0.294 54.292 54.000 -0.005 0.000 0.907 208 D CB 0.759 41.554 40.800 -0.008 0.000 1.195 208 D HN 0.583 nan 8.370 nan 0.000 0.429 209 K N 0.849 121.243 120.400 -0.009 0.000 2.511 209 K HA 0.039 4.359 4.320 0.000 0.000 0.277 209 K C -0.157 176.434 176.600 -0.015 0.000 1.025 209 K CA 0.254 56.533 56.287 -0.013 0.000 1.112 209 K CB 0.026 32.518 32.500 -0.012 0.000 0.859 209 K HN 0.259 nan 8.250 nan 0.000 0.485 210 V N 0.702 120.608 119.914 -0.013 0.000 3.139 210 V HA 0.442 4.562 4.120 0.000 0.000 0.310 210 V C -0.942 175.149 176.094 -0.004 0.000 1.260 210 V CA -1.079 61.215 62.300 -0.011 0.000 1.064 210 V CB 1.837 33.656 31.823 -0.007 0.000 1.160 210 V HN 0.692 nan 8.190 nan 0.000 0.470 211 Q N 0.357 120.159 119.800 0.003 0.000 2.363 211 Q HA 0.351 4.691 4.340 0.000 0.000 0.265 211 Q C 0.663 176.679 176.000 0.028 0.000 1.032 211 Q CA -0.568 55.240 55.803 0.008 0.000 0.746 211 Q CB 2.051 30.788 28.738 -0.001 0.000 1.237 211 Q HN 0.878 nan 8.270 nan 0.000 0.475 212 K N 1.021 121.445 120.400 0.041 0.000 2.173 212 K HA -0.286 4.034 4.320 0.000 0.000 0.207 212 K C 0.762 177.393 176.600 0.052 0.000 1.046 212 K CA 1.871 58.204 56.287 0.077 0.000 0.929 212 K CB 0.139 32.682 32.500 0.072 0.000 0.720 212 K HN 0.409 nan 8.250 nan 0.000 0.453 213 D N 1.449 121.863 120.400 0.023 0.000 2.097 213 D HA -0.143 4.497 4.640 0.000 0.000 0.195 213 D C 0.038 176.335 176.300 -0.006 0.000 0.989 213 D CA 1.252 55.254 54.000 0.003 0.000 0.827 213 D CB -0.098 40.702 40.800 -0.000 0.000 0.966 213 D HN 0.306 nan 8.370 nan 0.000 0.456 214 D N -0.691 119.709 120.400 0.000 0.000 2.502 214 D HA 0.337 4.977 4.640 0.000 0.000 0.301 214 D C -1.327 174.974 176.300 0.000 0.000 1.202 214 D CA -0.450 53.545 54.000 -0.010 0.000 0.878 214 D CB -0.098 40.692 40.800 -0.017 0.000 1.062 214 D HN -0.016 nan 8.370 nan 0.000 0.499 215 I N 1.217 121.801 120.570 0.022 0.000 2.908 215 I HA 0.464 4.634 4.170 0.000 0.000 0.300 215 I C -1.974 174.207 176.117 0.106 0.000 1.385 215 I CA -0.532 60.800 61.300 0.053 0.000 1.004 215 I CB 1.936 39.983 38.000 0.079 0.000 1.309 215 I HN 0.266 nan 8.210 nan 0.000 0.449 216 E N 5.112 125.369 120.200 0.094 0.000 2.378 216 E HA 0.561 4.912 4.350 0.000 0.000 0.283 216 E C -2.007 174.608 176.600 0.024 0.000 0.979 216 E CA -0.908 55.566 56.400 0.123 0.000 0.795 216 E CB 1.711 31.403 29.700 -0.012 0.000 1.221 216 E HN 0.270 nan 8.360 nan 0.000 0.428 217 V N 2.648 122.560 119.914 -0.003 0.000 2.465 217 V HA 0.455 4.575 4.120 0.000 0.000 0.279 217 V C 0.129 176.121 176.094 -0.170 0.000 1.045 217 V CA -0.445 61.708 62.300 -0.246 0.000 0.938 217 V CB 1.150 32.559 31.823 -0.690 0.000 0.986 217 V HN 0.654 nan 8.190 nan 0.000 0.467 218 R N 4.292 124.667 120.500 -0.208 0.000 2.439 218 R HA 0.492 4.832 4.340 0.000 0.000 0.310 218 R C -1.764 174.393 176.300 -0.239 0.000 0.955 218 R CA -0.506 55.509 56.100 -0.142 0.000 0.853 218 R CB 1.155 31.377 30.300 -0.130 0.000 1.171 218 R HN 0.481 nan 8.270 nan 0.000 0.449 219 F N 3.211 123.042 119.950 -0.199 0.000 2.399 219 F HA 0.568 5.095 4.527 0.000 0.000 0.334 219 F C 0.309 175.895 175.800 -0.357 0.000 1.097 219 F CA -0.359 57.546 58.000 -0.159 0.000 1.076 219 F CB 1.899 40.883 39.000 -0.026 0.000 1.162 219 F HN 0.204 nan 8.300 nan 0.000 0.495 220 V N 4.835 124.750 119.914 0.002 0.000 3.147 220 V HA 0.816 4.936 4.120 0.000 0.000 0.299 220 V C -2.317 173.959 176.094 0.303 0.000 1.302 220 V CA -0.721 61.560 62.300 -0.032 0.000 1.015 220 V CB 2.198 33.983 31.823 -0.064 0.000 1.086 220 V HN 0.660 nan 8.190 nan 0.000 0.437 221 L N 5.114 126.589 121.223 0.419 0.000 2.830 221 L HA 0.657 4.997 4.340 0.000 0.000 0.259 221 L C -0.340 176.757 176.870 0.378 0.000 0.943 221 L CA 0.620 55.723 54.840 0.439 0.000 0.997 221 L CB 1.086 43.499 42.059 0.591 0.000 1.427 221 L HN 0.964 nan 8.230 nan 0.000 0.456 222 D N 2.438 122.975 120.400 0.229 0.000 3.955 222 D HA -0.330 4.310 4.640 0.000 0.000 0.142 222 D C 0.804 177.201 176.300 0.161 0.000 0.877 222 D CA 2.315 56.421 54.000 0.177 0.000 1.100 222 D CB -0.281 40.632 40.800 0.188 0.000 0.533 222 D HN 0.868 nan 8.370 nan 0.000 0.546 223 N N -0.308 118.493 118.700 0.168 0.000 2.463 223 N HA 0.096 4.836 4.740 0.000 0.000 0.181 223 N C 0.303 175.917 175.510 0.173 0.000 1.078 223 N CA 0.377 53.506 53.050 0.132 0.000 0.902 223 N CB -0.083 38.466 38.487 0.103 0.000 0.970 223 N HN 0.483 nan 8.380 nan 0.000 0.451 224 W N 2.469 123.812 121.300 0.072 0.000 2.316 224 W HA 0.369 5.029 4.660 0.000 0.000 0.321 224 W C -0.571 176.021 176.519 0.122 0.000 1.203 224 W CA -0.760 56.633 57.345 0.080 0.000 1.214 224 W CB 0.665 30.189 29.460 0.107 0.000 1.169 224 W HN 0.218 nan 8.180 nan 0.000 0.561 225 E N 4.218 123.787 120.200 -1.053 0.000 2.388 225 E HA 0.661 5.012 4.350 0.000 0.000 0.289 225 E C -1.971 174.089 176.600 -0.900 0.000 0.944 225 E CA -1.010 54.793 56.400 -0.995 0.000 0.792 225 E CB 0.979 30.444 29.700 -0.393 0.000 1.239 225 E HN 0.618 nan 8.360 nan 0.000 0.412 226 A N 2.645 125.014 122.820 -0.752 0.000 2.556 226 A HA 0.732 5.052 4.320 0.000 0.000 0.294 226 A C -1.289 176.250 177.584 -0.075 0.000 1.091 226 A CA -1.079 50.793 52.037 -0.275 0.000 0.704 226 A CB 1.551 20.531 19.000 -0.033 0.000 1.300 226 A HN 0.403 nan 8.150 nan 0.000 0.406 227 K N 0.634 121.025 120.400 -0.016 0.000 2.098 227 K HA 0.550 4.870 4.320 0.000 0.000 0.258 227 K C 0.584 177.242 176.600 0.097 0.000 0.973 227 K CA -0.166 56.137 56.287 0.027 0.000 0.898 227 K CB 1.160 33.640 32.500 -0.034 0.000 1.057 227 K HN 0.902 nan 8.250 nan 0.000 0.447 228 G N 0.092 108.963 108.800 0.120 0.000 2.569 228 G HA2 0.119 4.079 3.960 0.000 0.000 0.249 228 G HA3 0.119 4.079 3.960 0.000 0.000 0.249 228 G C -0.514 174.515 174.900 0.215 0.000 1.216 228 G CA -0.281 44.896 45.100 0.128 0.000 0.845 228 G HN 0.352 nan 8.290 nan 0.000 0.568 229 S N 0.423 116.335 115.700 0.352 0.000 2.438 229 S HA 0.764 5.234 4.470 0.000 0.000 0.316 229 S C -0.858 173.995 174.600 0.421 0.000 1.084 229 S CA -0.769 57.584 58.200 0.254 0.000 1.107 229 S CB -0.366 62.937 63.200 0.171 0.000 0.981 229 S HN 0.995 nan 8.310 nan 0.000 0.466 230 F N 1.337 121.335 119.950 0.080 0.000 2.765 230 F HA 0.603 5.130 4.527 0.000 0.000 0.313 230 F C -0.482 175.340 175.800 0.036 0.000 1.136 230 F CA -0.961 57.089 58.000 0.083 0.000 0.952 230 F CB 0.208 39.291 39.000 0.139 0.000 1.268 230 F HN 0.420 nan 8.300 nan 0.000 0.441 231 S N 0.943 116.673 115.700 0.051 0.000 2.647 231 S HA 0.424 4.894 4.470 0.000 0.000 0.284 231 S C 0.473 175.132 174.600 0.097 0.000 1.134 231 S CA -0.222 57.945 58.200 -0.056 0.000 1.027 231 S CB 1.336 64.539 63.200 0.005 0.000 1.180 231 S HN 0.866 nan 8.310 nan 0.000 0.521 232 Q N -0.081 119.752 119.800 0.055 0.000 2.083 232 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 232 Q C 2.404 178.478 176.000 0.123 0.000 0.969 232 Q CA 1.199 57.066 55.803 0.106 0.000 0.838 232 Q CB -0.631 28.135 28.738 0.046 0.000 0.900 232 Q HN 0.863 nan 8.270 nan 0.000 0.436 233 A N 1.468 124.343 122.820 0.091 0.000 2.131 233 A HA -0.191 4.129 4.320 0.000 0.000 0.220 233 A C 1.219 178.859 177.584 0.093 0.000 1.158 233 A CA 1.430 53.514 52.037 0.079 0.000 0.665 233 A CB -0.230 18.807 19.000 0.060 0.000 0.795 233 A HN 0.238 nan 8.150 nan 0.000 0.460 234 D N -0.545 119.939 120.400 0.140 0.000 2.355 234 D HA 0.081 4.722 4.640 0.000 0.000 0.218 234 D C 0.044 176.369 176.300 0.043 0.000 1.004 234 D CA 0.359 54.420 54.000 0.101 0.000 0.880 234 D CB 0.157 41.071 40.800 0.190 0.000 0.911 234 D HN 0.191 nan 8.370 nan 0.000 0.528 235 V N 1.763 121.733 119.914 0.092 0.000 2.368 235 V HA 0.038 4.158 4.120 0.000 0.000 0.266 235 V C -0.052 176.085 176.094 0.072 0.000 1.045 235 V CA -0.589 61.743 62.300 0.053 0.000 0.899 235 V CB 0.634 32.508 31.823 0.084 0.000 1.006 235 V HN 0.074 nan 8.190 nan 0.000 0.470 236 H N 6.663 125.706 119.070 -0.045 0.000 2.723 236 H HA 0.347 4.903 4.556 0.000 0.000 0.294 236 H C 0.819 176.140 175.328 -0.011 0.000 1.079 236 H CA -0.425 55.607 56.048 -0.027 0.000 1.411 236 H CB 0.217 29.956 29.762 -0.037 0.000 1.439 236 H HN 0.498 nan 8.280 nan 0.000 0.474 237 R N 4.505 124.767 120.500 -0.396 0.000 3.266 237 R HA -0.309 4.031 4.340 0.000 0.000 0.245 237 R C 0.350 176.569 176.300 -0.136 0.000 0.941 237 R CA 1.236 57.157 56.100 -0.298 0.000 0.638 237 R CB -2.028 28.017 30.300 -0.426 0.000 1.019 237 R HN 1.048 nan 8.270 nan 0.000 0.462 238 Q N -2.989 116.768 119.800 -0.072 0.000 2.264 238 Q HA -0.277 4.063 4.340 0.000 0.000 0.207 238 Q C 0.891 176.878 176.000 -0.021 0.000 0.702 238 Q CA 1.810 57.593 55.803 -0.033 0.000 1.411 238 Q CB -1.362 27.357 28.738 -0.030 0.000 1.717 238 Q HN 0.573 nan 8.270 nan 0.000 0.683 239 V N -4.660 115.243 119.914 -0.018 0.000 3.176 239 V HA 0.812 4.933 4.120 0.000 0.000 0.332 239 V C 0.004 176.117 176.094 0.032 0.000 1.414 239 V CA 0.400 62.704 62.300 0.006 0.000 1.133 239 V CB 1.005 32.835 31.823 0.011 0.000 1.088 239 V HN 0.376 nan 8.190 nan 0.000 0.473 240 A N 0.548 123.389 122.820 0.035 0.000 2.540 240 A HA 0.849 5.169 4.320 0.000 0.000 0.297 240 A C -1.294 176.267 177.584 -0.039 0.000 1.056 240 A CA -0.433 51.620 52.037 0.028 0.000 0.700 240 A CB 1.541 20.598 19.000 0.095 0.000 1.280 240 A HN 0.329 nan 8.150 nan 0.000 0.398 241 I N 2.103 122.609 120.570 -0.107 0.000 2.436 241 I HA 0.446 4.616 4.170 0.000 0.000 0.289 241 I C -0.818 175.139 176.117 -0.267 0.000 1.010 241 I CA -1.003 60.169 61.300 -0.215 0.000 1.098 241 I CB 2.140 39.952 38.000 -0.312 0.000 1.266 241 I HN 0.341 nan 8.210 nan 0.000 0.434 242 V N 7.420 127.118 119.914 -0.359 0.000 2.347 242 V HA 0.505 4.625 4.120 0.000 0.000 0.280 242 V C -0.405 175.601 176.094 -0.147 0.000 1.021 242 V CA -0.451 61.544 62.300 -0.508 0.000 0.847 242 V CB 0.682 32.048 31.823 -0.761 0.000 0.990 242 V HN 0.611 nan 8.190 nan 0.000 0.444 243 F N 3.099 122.958 119.950 -0.152 0.000 2.726 243 F HA 0.896 5.424 4.527 0.000 0.000 0.324 243 F C -0.654 175.204 175.800 0.096 0.000 1.140 243 F CA -1.643 56.373 58.000 0.027 0.000 0.964 243 F CB 1.768 40.773 39.000 0.008 0.000 1.399 243 F HN 0.164 nan 8.300 nan 0.000 0.491 244 R N 0.667 121.418 120.500 0.419 0.000 2.599 244 R HA 0.492 4.832 4.340 0.000 0.000 0.295 244 R C -0.858 175.641 176.300 0.331 0.000 0.963 244 R CA -0.810 55.429 56.100 0.232 0.000 0.883 244 R CB 2.026 32.420 30.300 0.157 0.000 1.171 244 R HN 0.908 nan 8.270 nan 0.000 0.450 245 T N 1.017 115.659 114.554 0.146 0.000 2.940 245 T HA 0.197 4.547 4.350 0.000 0.000 0.309 245 T C -1.924 172.728 174.700 -0.080 0.000 1.056 245 T CA -1.136 60.898 62.100 -0.109 0.000 1.137 245 T CB 0.676 69.359 68.868 -0.309 0.000 0.976 245 T HN 0.310 nan 8.240 nan 0.000 0.547 246 P HA 0.364 nan 4.420 nan 0.000 0.281 246 P C -2.641 174.722 177.300 0.106 0.000 1.249 246 P CA -2.186 60.918 63.100 0.008 0.000 0.810 246 P CB 0.425 32.145 31.700 0.032 0.000 1.008 247 P HA 0.129 nan 4.420 nan 0.000 0.272 247 P C -0.641 176.635 177.300 -0.040 0.000 1.230 247 P CA -0.046 63.062 63.100 0.013 0.000 0.788 247 P CB 0.434 32.130 31.700 -0.006 0.000 0.949 248 F N 2.647 122.222 119.950 -0.625 0.000 2.379 248 F HA 0.287 4.814 4.527 0.000 0.000 0.332 248 F C -0.060 175.354 175.800 -0.643 0.000 1.096 248 F CA -1.433 55.967 58.000 -0.999 0.000 1.105 248 F CB 0.292 38.387 39.000 -1.508 0.000 1.189 248 F HN 0.040 nan 8.300 nan 0.000 0.515 249 L N 5.469 125.758 121.223 -1.556 0.000 2.500 249 L HA 0.370 4.710 4.340 0.000 0.000 0.272 249 L C 0.212 176.570 176.870 -0.854 0.000 1.149 249 L CA -0.666 53.596 54.840 -0.962 0.000 0.897 249 L CB -0.636 40.940 42.059 -0.806 0.000 1.178 249 L HN 0.702 nan 8.230 nan 0.000 0.473 250 R N 0.592 120.834 120.500 -0.429 0.000 4.144 250 R HA -0.171 4.169 4.340 0.000 0.000 0.312 250 R C -0.471 175.718 176.300 -0.186 0.000 0.241 250 R CA 0.543 56.485 56.100 -0.262 0.000 1.042 250 R CB -1.239 28.913 30.300 -0.247 0.000 1.145 250 R HN 0.910 nan 8.270 nan 0.000 0.487 251 D N -0.352 119.990 120.400 -0.097 0.000 2.525 251 D HA 0.789 5.429 4.640 0.000 0.000 0.249 251 D C -0.851 175.456 176.300 0.011 0.000 1.072 251 D CA -0.575 53.403 54.000 -0.037 0.000 1.067 251 D CB 1.244 42.026 40.800 -0.030 0.000 1.282 251 D HN 0.308 nan 8.370 nan 0.000 0.587 252 I N -0.329 120.257 120.570 0.027 0.000 2.802 252 I HA 0.256 4.426 4.170 0.000 0.000 0.298 252 I C 0.946 177.076 176.117 0.021 0.000 1.176 252 I CA -0.295 61.029 61.300 0.040 0.000 1.025 252 I CB 1.940 39.973 38.000 0.055 0.000 1.243 252 I HN 0.434 nan 8.210 nan 0.000 0.424 253 T N 3.293 117.859 114.554 0.019 0.000 2.851 253 T HA 0.257 4.607 4.350 0.000 0.000 0.262 253 T C 0.432 175.138 174.700 0.011 0.000 1.043 253 T CA 1.362 63.470 62.100 0.012 0.000 1.140 253 T CB -0.038 68.836 68.868 0.011 0.000 0.872 253 T HN 0.681 nan 8.240 nan 0.000 0.446 254 E N 0.253 120.460 120.200 0.012 0.000 2.431 254 E HA 0.433 4.784 4.350 0.000 0.000 0.268 254 E C -2.909 173.694 176.600 0.005 0.000 0.953 254 E CA -2.716 53.688 56.400 0.007 0.000 0.810 254 E CB 1.448 31.151 29.700 0.005 0.000 1.369 254 E HN -0.008 nan 8.360 nan 0.000 0.440 255 P HA 0.059 nan 4.420 nan 0.000 0.266 255 P C -0.961 176.332 177.300 -0.012 0.000 1.215 255 P CA 0.514 63.611 63.100 -0.005 0.000 0.763 255 P CB 0.198 31.888 31.700 -0.017 0.000 0.806 256 I N 3.459 124.017 120.570 -0.020 0.000 2.420 256 I HA 0.293 4.464 4.170 0.000 0.000 0.282 256 I C -0.116 175.980 176.117 -0.035 0.000 1.019 256 I CA -0.537 60.731 61.300 -0.054 0.000 1.130 256 I CB 1.063 38.973 38.000 -0.150 0.000 1.262 256 I HN 0.235 nan 8.210 nan 0.000 0.454 257 T N 5.987 120.539 114.554 -0.003 0.000 2.832 257 T HA 0.558 4.908 4.350 0.000 0.000 0.296 257 T C 0.017 174.773 174.700 0.093 0.000 0.968 257 T CA -0.318 61.802 62.100 0.035 0.000 1.107 257 T CB 1.187 70.065 68.868 0.016 0.000 0.916 257 T HN 0.530 nan 8.240 nan 0.000 0.517 258 V N 0.896 120.923 119.914 0.187 0.000 3.181 258 V HA 0.789 4.909 4.120 0.000 0.000 0.314 258 V C -0.773 175.464 176.094 0.237 0.000 1.173 258 V CA -1.377 61.093 62.300 0.283 0.000 1.052 258 V CB 1.795 33.942 31.823 0.540 0.000 1.123 258 V HN 0.775 nan 8.190 nan 0.000 0.454 259 K N 2.263 122.787 120.400 0.207 0.000 2.213 259 K HA 0.547 4.868 4.320 0.000 0.000 0.270 259 K C -0.790 175.793 176.600 -0.028 0.000 1.002 259 K CA -0.228 56.110 56.287 0.085 0.000 0.868 259 K CB 1.468 34.002 32.500 0.058 0.000 1.093 259 K HN 0.948 nan 8.250 nan 0.000 0.454 260 M N 3.288 122.807 119.600 -0.134 0.000 2.404 260 M HA 0.230 4.710 4.480 0.000 0.000 0.338 260 M C -1.169 174.966 176.300 -0.275 0.000 1.150 260 M CA -0.175 54.869 55.300 -0.428 0.000 1.016 260 M CB 1.295 33.581 32.600 -0.522 0.000 1.672 260 M HN 0.634 nan 8.290 nan 0.000 0.448 261 Q N 3.902 123.514 119.800 -0.313 0.000 2.479 261 Q HA 0.449 4.789 4.340 0.000 0.000 0.276 261 Q C -2.031 173.861 176.000 -0.180 0.000 0.989 261 Q CA -1.031 54.659 55.803 -0.188 0.000 0.864 261 Q CB 1.456 30.118 28.738 -0.127 0.000 1.444 261 Q HN 0.723 nan 8.270 nan 0.000 0.388 262 L N 1.594 122.740 121.223 -0.128 0.000 2.417 262 L HA 0.563 4.903 4.340 0.000 0.000 0.268 262 L C 0.157 176.975 176.870 -0.088 0.000 1.158 262 L CA -0.169 54.606 54.840 -0.107 0.000 0.819 262 L CB 0.807 42.820 42.059 -0.076 0.000 1.112 262 L HN 0.637 nan 8.230 nan 0.000 0.458 263 R N 1.702 122.158 120.500 -0.073 0.000 2.698 263 R HA 0.426 4.767 4.340 0.000 0.000 0.275 263 R C -1.169 175.101 176.300 -0.049 0.000 1.001 263 R CA -0.900 55.161 56.100 -0.064 0.000 0.896 263 R CB 1.915 32.172 30.300 -0.071 0.000 1.218 263 R HN 0.527 nan 8.270 nan 0.000 0.462 264 R N 4.666 125.134 120.500 -0.053 0.000 2.310 264 R HA 0.301 4.641 4.340 0.000 0.000 0.316 264 R C -2.099 174.171 176.300 -0.050 0.000 1.004 264 R CA -1.969 54.102 56.100 -0.048 0.000 0.900 264 R CB 1.209 31.474 30.300 -0.058 0.000 1.152 264 R HN 0.366 nan 8.270 nan 0.000 0.513 265 P HA -0.319 nan 4.420 nan 0.000 0.214 265 P C 1.259 178.534 177.300 -0.043 0.000 1.172 265 P CA 2.287 65.360 63.100 -0.045 0.000 0.925 265 P CB 0.145 31.818 31.700 -0.045 0.000 0.793 266 S N -0.318 115.359 115.700 -0.040 0.000 2.409 266 S HA -0.265 4.205 4.470 0.000 0.000 0.237 266 S C 1.437 176.013 174.600 -0.040 0.000 1.060 266 S CA 2.230 60.408 58.200 -0.036 0.000 1.052 266 S CB -1.367 61.812 63.200 -0.035 0.000 0.871 266 S HN 0.354 nan 8.310 nan 0.000 0.465 267 D N -1.084 119.284 120.400 -0.054 0.000 2.525 267 D HA 0.132 4.772 4.640 0.000 0.000 0.231 267 D C 0.432 176.697 176.300 -0.058 0.000 1.216 267 D CA -0.013 53.951 54.000 -0.060 0.000 0.813 267 D CB -0.940 39.803 40.800 -0.095 0.000 1.108 267 D HN 0.468 nan 8.370 nan 0.000 0.524 268 Q N -0.578 119.190 119.800 -0.054 0.000 2.461 268 Q HA -0.248 4.092 4.340 0.000 0.000 0.264 268 Q C -0.568 175.399 176.000 -0.056 0.000 1.085 268 Q CA 1.019 56.792 55.803 -0.051 0.000 1.006 268 Q CB -1.183 27.531 28.738 -0.041 0.000 1.437 268 Q HN 0.420 nan 8.270 nan 0.000 0.514 269 E N -0.134 120.024 120.200 -0.070 0.000 2.373 269 E HA 0.536 4.886 4.350 0.000 0.000 0.263 269 E C -0.926 175.635 176.600 -0.065 0.000 1.073 269 E CA -0.307 56.048 56.400 -0.075 0.000 0.894 269 E CB 1.518 31.154 29.700 -0.107 0.000 1.008 269 E HN 0.101 nan 8.360 nan 0.000 0.420 270 V N 2.208 122.087 119.914 -0.058 0.000 3.078 270 V HA 0.546 4.666 4.120 0.000 0.000 0.311 270 V C -0.453 175.610 176.094 -0.051 0.000 1.138 270 V CA -0.093 62.173 62.300 -0.057 0.000 1.007 270 V CB 2.228 34.018 31.823 -0.055 0.000 1.045 270 V HN 0.917 nan 8.190 nan 0.000 0.432 271 S N 2.683 118.350 115.700 -0.055 0.000 2.681 271 S HA 0.484 4.954 4.470 0.000 0.000 0.270 271 S C -0.050 174.524 174.600 -0.042 0.000 1.209 271 S CA -0.349 57.823 58.200 -0.046 0.000 0.988 271 S CB 1.124 64.295 63.200 -0.049 0.000 1.006 271 S HN 0.876 nan 8.310 nan 0.000 0.558 272 E N 1.128 121.308 120.200 -0.032 0.000 2.384 272 E HA 0.272 4.622 4.350 0.000 0.000 0.266 272 E C -2.272 174.308 176.600 -0.034 0.000 1.012 272 E CA -1.739 54.645 56.400 -0.027 0.000 0.901 272 E CB 0.182 29.871 29.700 -0.018 0.000 0.967 272 E HN 0.402 nan 8.360 nan 0.000 0.435 273 P HA 0.066 nan 4.420 nan 0.000 0.271 273 P C -0.875 176.409 177.300 -0.027 0.000 1.244 273 P CA 0.079 63.157 63.100 -0.038 0.000 0.793 273 P CB 0.478 32.164 31.700 -0.023 0.000 0.984 274 M N 0.448 120.031 119.600 -0.027 0.000 2.365 274 M HA 0.277 4.758 4.480 0.000 0.000 0.287 274 M C -1.752 174.560 176.300 0.021 0.000 1.154 274 M CA -0.757 54.540 55.300 -0.005 0.000 0.941 274 M CB 1.867 34.463 32.600 -0.006 0.000 1.704 274 M HN 0.097 nan 8.290 nan 0.000 0.479 275 D N 3.529 123.947 120.400 0.030 0.000 2.390 275 D HA 0.276 4.916 4.640 0.000 0.000 0.249 275 D C -1.462 174.887 176.300 0.081 0.000 1.144 275 D CA 0.765 54.795 54.000 0.051 0.000 0.880 275 D CB 0.558 41.367 40.800 0.015 0.000 1.182 275 D HN 0.406 nan 8.370 nan 0.000 0.451 276 F N 2.677 122.622 119.950 -0.009 0.000 2.499 276 F HA 0.339 4.867 4.527 0.000 0.000 0.333 276 F C -0.345 175.409 175.800 -0.078 0.000 1.138 276 F CA -0.924 57.069 58.000 -0.011 0.000 0.945 276 F CB 0.914 39.969 39.000 0.092 0.000 1.181 276 F HN 0.062 nan 8.300 nan 0.000 0.435 277 R N 5.454 125.681 120.500 -0.455 0.000 2.221 277 R HA 0.258 4.598 4.340 0.000 0.000 0.327 277 R C -1.417 174.738 176.300 -0.242 0.000 1.033 277 R CA -0.678 55.278 56.100 -0.241 0.000 0.887 277 R CB 0.857 31.040 30.300 -0.196 0.000 1.057 277 R HN 0.533 nan 8.270 nan 0.000 0.455 278 Y N 2.781 123.097 120.300 0.027 0.000 2.309 278 Y HA 0.256 4.806 4.550 0.000 0.000 0.327 278 Y C 0.439 176.319 175.900 -0.034 0.000 1.172 278 Y CA -0.163 57.971 58.100 0.056 0.000 1.280 278 Y CB 0.884 39.286 38.460 -0.098 0.000 1.234 278 Y HN 0.302 nan 8.280 nan 0.000 0.512 279 L N 5.874 127.214 121.223 0.195 0.000 2.342 279 L HA 0.530 4.871 4.340 0.000 0.000 0.271 279 L C -2.414 174.501 176.870 0.076 0.000 1.008 279 L CA -2.387 52.504 54.840 0.085 0.000 0.818 279 L CB 2.086 44.171 42.059 0.043 0.000 1.296 279 L HN 0.409 nan 8.230 nan 0.000 0.427 280 P HA 0.083 nan 4.420 nan 0.000 0.276 280 P C -1.226 176.091 177.300 0.028 0.000 1.230 280 P CA -0.419 62.699 63.100 0.030 0.000 0.776 280 P CB 0.734 32.446 31.700 0.019 0.000 0.888 281 D N 0.000 120.416 120.400 0.026 0.000 6.856 281 D HA 0.000 4.640 4.640 0.000 0.000 0.175 281 D CA 0.000 54.014 54.000 0.023 0.000 0.868 281 D CB 0.000 40.812 40.800 0.020 0.000 0.688 281 D HN 0.000 nan 8.370 nan 0.000 0.683