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 2zf5_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MEKFVLSLDE GTTSARAIIF DRESNIHGIG QYEFPQHYPR PGWVEHNPEE DATA SEQUENCE IWDAQLRAIK DAIQSARIEP NQIAAIGVTN QRETTLVWDK DGKPLYNAIV DATA SEQUENCE WQCRRTAEMV EEIKREYGTM IKEKTGLVPD AYFSASKLKW LLDNVPGLRE DATA SEQUENCE KAEKGEVMFG TVDTFLIYRL TGEHVTDYSN ASRTMLFNIK KLDWDDELLE DATA SEQUENCE LFDIPESVLP EVRESSEVYG YTKKELLGAE IPVSGDAGDQ QAALFGQAAF DATA SEQUENCE EAGMVKATYG TGSFILVNTD KMVLYSDNLL TTIAWGLNGR VSYALEGSIF DATA SEQUENCE VTGAAVQWLR DGIKIIKHAS ETEELATKLE SNEGVYFVPA FVGLGAPYWD DATA SEQUENCE QFARGIIIGI TRGTGREHLA RATLEAIAYL TRDVVDEMEK LVQIKELRVD DATA SEQUENCE GGATANDFLM QFQADILNRK VIRPVVKETT ALGAAYLAGL AVDYWADTRE DATA SEQUENCE IAELWKAERI FEPKMDEKTR ERLYKGWKEA VKRAMGWAKV VDSA 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 E N 2.080 122.282 120.200 0.003 0.000 2.331 2 E HA 0.554 4.905 4.350 0.003 0.000 0.272 2 E C -1.443 175.031 176.600 -0.209 0.000 1.036 2 E CA -0.267 56.051 56.400 -0.137 0.000 0.864 2 E CB 1.288 30.877 29.700 -0.185 0.000 1.035 2 E HN 0.588 nan 8.360 nan 0.000 0.408 3 K N 3.001 123.153 120.400 -0.413 0.000 2.259 3 K HA 0.499 4.821 4.320 0.003 0.000 0.249 3 K C -0.974 175.351 176.600 -0.459 0.000 0.942 3 K CA -0.766 55.396 56.287 -0.207 0.000 0.816 3 K CB 1.313 33.821 32.500 0.014 0.000 1.155 3 K HN 0.464 nan 8.250 nan 0.000 0.428 4 F N -0.324 119.600 119.950 -0.043 0.000 2.629 4 F HA 0.450 4.978 4.527 0.003 0.000 0.316 4 F C -0.311 175.242 175.800 -0.411 0.000 1.081 4 F CA -1.304 56.587 58.000 -0.183 0.000 0.954 4 F CB 1.563 40.490 39.000 -0.122 0.000 1.337 4 F HN 0.012 nan 8.300 nan 0.000 0.474 5 V N 2.512 122.293 119.914 -0.220 0.000 2.483 5 V HA 0.508 4.630 4.120 0.003 0.000 0.295 5 V C -0.898 175.256 176.094 0.100 0.000 1.035 5 V CA -0.697 61.523 62.300 -0.133 0.000 0.896 5 V CB 1.785 33.511 31.823 -0.161 0.000 0.986 5 V HN 0.550 nan 8.190 nan 0.000 0.447 6 L N 4.384 125.648 121.223 0.068 0.000 2.322 6 L HA 0.873 5.215 4.340 0.003 0.000 0.281 6 L C -0.111 176.822 176.870 0.105 0.000 1.014 6 L CA 0.321 55.201 54.840 0.067 0.000 0.815 6 L CB 1.974 44.042 42.059 0.014 0.000 1.247 6 L HN 0.738 nan 8.230 nan 0.000 0.421 7 S N 5.157 120.938 115.700 0.136 0.000 2.526 7 S HA 0.785 5.257 4.470 0.003 0.000 0.293 7 S C -1.204 173.457 174.600 0.100 0.000 1.092 7 S CA -0.739 57.548 58.200 0.146 0.000 0.980 7 S CB 1.256 64.600 63.200 0.238 0.000 1.048 7 S HN 0.548 nan 8.310 nan 0.000 0.483 8 L N 3.639 124.912 121.223 0.083 0.000 2.275 8 L HA 0.555 4.897 4.340 0.003 0.000 0.288 8 L C -0.151 176.773 176.870 0.089 0.000 1.046 8 L CA -0.047 54.834 54.840 0.069 0.000 0.805 8 L CB 1.086 43.180 42.059 0.059 0.000 1.193 8 L HN 0.790 nan 8.230 nan 0.000 0.426 9 D N 2.507 122.965 120.400 0.097 0.000 2.464 9 D HA 0.097 4.739 4.640 0.003 0.000 0.243 9 D C -0.472 175.906 176.300 0.131 0.000 1.104 9 D CA -0.318 53.749 54.000 0.112 0.000 0.883 9 D CB 0.839 41.710 40.800 0.118 0.000 1.050 9 D HN 0.298 nan 8.370 nan 0.000 0.524 10 E N 3.065 123.347 120.200 0.136 0.000 1.924 10 E HA 0.345 4.697 4.350 0.003 0.000 0.261 10 E C 0.252 176.988 176.600 0.227 0.000 1.088 10 E CA -0.514 55.987 56.400 0.169 0.000 0.909 10 E CB 0.211 29.993 29.700 0.138 0.000 1.112 10 E HN 0.576 nan 8.360 nan 0.000 0.425 11 G N 2.185 111.141 108.800 0.260 0.000 2.683 11 G HA2 0.002 3.964 3.960 0.003 0.000 0.260 11 G HA3 0.002 3.964 3.960 0.003 0.000 0.260 11 G C 0.945 176.082 174.900 0.396 0.000 1.238 11 G CA 0.009 45.276 45.100 0.279 0.000 0.934 11 G HN 0.449 nan 8.290 nan 0.000 0.534 12 T N -0.554 114.237 114.554 0.395 0.000 2.821 12 T HA -0.112 4.240 4.350 0.003 0.000 0.267 12 T C 2.553 177.370 174.700 0.194 0.000 1.046 12 T CA 2.178 64.575 62.100 0.495 0.000 1.139 12 T CB -0.245 68.972 68.868 0.582 0.000 0.871 12 T HN 0.727 nan 8.240 nan 0.000 0.454 13 T N -2.616 111.909 114.554 -0.048 0.000 2.971 13 T HA 0.361 4.713 4.350 0.003 0.000 0.252 13 T C 0.742 174.967 174.700 -0.792 0.000 1.022 13 T CA -0.295 61.532 62.100 -0.456 0.000 0.980 13 T CB 0.406 69.179 68.868 -0.158 0.000 1.044 13 T HN 0.097 nan 8.240 nan 0.000 0.501 14 S N 0.236 115.783 115.700 -0.256 0.000 2.548 14 S HA 0.776 5.248 4.470 0.003 0.000 0.286 14 S C -1.305 173.542 174.600 0.411 0.000 1.098 14 S CA -0.639 57.579 58.200 0.030 0.000 0.930 14 S CB 1.593 64.823 63.200 0.050 0.000 1.070 14 S HN 0.697 nan 8.310 nan 0.000 0.480 15 A N 3.591 126.670 122.820 0.431 0.000 2.288 15 A HA 0.812 5.134 4.320 0.003 0.000 0.320 15 A C -0.278 177.416 177.584 0.184 0.000 1.217 15 A CA -0.599 51.609 52.037 0.285 0.000 0.840 15 A CB 0.640 19.749 19.000 0.181 0.000 1.179 15 A HN 0.788 nan 8.150 nan 0.000 0.504 16 R N 0.576 121.156 120.500 0.133 0.000 2.807 16 R HA 0.780 5.122 4.340 0.003 0.000 0.276 16 R C -0.947 175.388 176.300 0.059 0.000 0.979 16 R CA -0.597 55.558 56.100 0.092 0.000 0.928 16 R CB 2.577 32.928 30.300 0.085 0.000 1.191 16 R HN 0.876 nan 8.270 nan 0.000 0.471 17 A N 3.109 125.946 122.820 0.028 0.000 2.455 17 A HA 0.684 5.006 4.320 0.003 0.000 0.300 17 A C -0.997 176.556 177.584 -0.051 0.000 1.040 17 A CA -0.638 51.398 52.037 -0.001 0.000 0.697 17 A CB 1.219 20.209 19.000 -0.018 0.000 1.265 17 A HN 0.578 nan 8.150 nan 0.000 0.407 18 I N 2.243 122.761 120.570 -0.087 0.000 2.582 18 I HA 0.409 4.580 4.170 0.003 0.000 0.292 18 I C -1.340 174.591 176.117 -0.310 0.000 1.066 18 I CA -0.725 60.408 61.300 -0.279 0.000 1.053 18 I CB 2.094 39.833 38.000 -0.436 0.000 1.241 18 I HN 0.436 nan 8.210 nan 0.000 0.421 19 I N 5.603 125.966 120.570 -0.344 0.000 2.354 19 I HA 0.445 4.617 4.170 0.003 0.000 0.292 19 I C -0.557 175.457 176.117 -0.172 0.000 0.989 19 I CA -0.020 61.182 61.300 -0.164 0.000 1.188 19 I CB 1.014 38.923 38.000 -0.152 0.000 1.342 19 I HN 0.257 nan 8.210 nan 0.000 0.457 20 F N 3.706 123.778 119.950 0.203 0.000 2.598 20 F HA 0.514 5.043 4.527 0.003 0.000 0.327 20 F C 0.069 176.101 175.800 0.388 0.000 1.057 20 F CA -0.777 57.412 58.000 0.314 0.000 0.957 20 F CB 1.678 40.846 39.000 0.280 0.000 1.278 20 F HN 0.525 nan 8.300 nan 0.000 0.484 21 D N -0.584 120.229 120.400 0.690 0.000 2.592 21 D HA 0.345 4.987 4.640 0.003 0.000 0.259 21 D C 0.769 177.411 176.300 0.571 0.000 1.144 21 D CA -0.714 53.568 54.000 0.471 0.000 1.080 21 D CB 0.716 41.673 40.800 0.262 0.000 1.225 21 D HN 0.348 nan 8.370 nan 0.000 0.619 22 R N -0.786 119.879 120.500 0.275 0.000 2.120 22 R HA -0.053 4.289 4.340 0.003 0.000 0.234 22 R C 1.556 178.171 176.300 0.525 0.000 1.123 22 R CA 1.252 57.413 56.100 0.102 0.000 0.975 22 R CB -0.075 29.998 30.300 -0.379 0.000 0.866 22 R HN 0.461 nan 8.270 nan 0.000 0.446 23 E N -0.145 120.279 120.200 0.374 0.000 2.347 23 E HA -0.096 4.256 4.350 0.003 0.000 0.196 23 E C 0.415 177.246 176.600 0.384 0.000 1.008 23 E CA 1.110 57.711 56.400 0.335 0.000 0.852 23 E CB 0.333 30.175 29.700 0.238 0.000 0.783 23 E HN 0.466 nan 8.360 nan 0.000 0.505 24 S N 0.099 116.102 115.700 0.505 0.000 3.171 24 S HA -0.148 4.324 4.470 0.003 0.000 0.279 24 S C 0.022 174.897 174.600 0.459 0.000 1.294 24 S CA 0.523 58.983 58.200 0.433 0.000 1.077 24 S CB -2.212 61.136 63.200 0.246 0.000 1.298 24 S HN 0.220 nan 8.310 nan 0.000 0.666 25 N N 1.882 120.840 118.700 0.429 0.000 2.479 25 N HA 0.433 5.175 4.740 0.003 0.000 0.257 25 N C 0.182 175.957 175.510 0.442 0.000 1.232 25 N CA 0.522 53.776 53.050 0.339 0.000 0.920 25 N CB 0.695 39.306 38.487 0.207 0.000 1.105 25 N HN 0.824 nan 8.380 nan 0.000 0.444 26 I N 0.573 121.279 120.570 0.227 0.000 2.325 26 I HA 0.128 4.300 4.170 0.003 0.000 0.291 26 I C 0.911 177.009 176.117 -0.032 0.000 1.019 26 I CA 0.051 61.371 61.300 0.034 0.000 1.302 26 I CB 0.549 38.428 38.000 -0.202 0.000 1.401 26 I HN 0.453 nan 8.210 nan 0.000 0.485 27 H N 5.585 124.633 119.070 -0.036 0.000 2.548 27 H HA 0.344 4.902 4.556 0.003 0.000 0.268 27 H C 0.534 175.783 175.328 -0.132 0.000 0.975 27 H CA 0.487 56.501 56.048 -0.057 0.000 1.195 27 H CB 0.559 30.282 29.762 -0.066 0.000 1.397 27 H HN 0.817 nan 8.280 nan 0.000 0.572 28 G N 0.768 109.513 108.800 -0.092 0.000 2.503 28 G HA2 0.390 4.351 3.960 0.003 0.000 0.305 28 G HA3 0.390 4.351 3.960 0.003 0.000 0.305 28 G C -1.664 173.149 174.900 -0.144 0.000 1.575 28 G CA -0.819 44.214 45.100 -0.111 0.000 0.890 28 G HN 0.058 nan 8.290 nan 0.000 0.612 29 I N 0.359 120.863 120.570 -0.110 0.000 2.689 29 I HA 0.904 5.076 4.170 0.003 0.000 0.299 29 I C 0.593 176.679 176.117 -0.053 0.000 1.059 29 I CA -0.992 60.251 61.300 -0.096 0.000 1.055 29 I CB 2.417 40.369 38.000 -0.081 0.000 1.243 29 I HN 0.785 nan 8.210 nan 0.000 0.425 30 G N 2.788 111.575 108.800 -0.023 0.000 2.563 30 G HA2 0.821 4.783 3.960 0.003 0.000 0.302 30 G HA3 0.821 4.783 3.960 0.003 0.000 0.302 30 G C -1.761 173.160 174.900 0.036 0.000 1.301 30 G CA -0.569 44.549 45.100 0.030 0.000 0.965 30 G HN 0.732 nan 8.290 nan 0.000 0.480 31 Q N -0.382 119.413 119.800 -0.008 0.000 2.503 31 Q HA 0.529 4.871 4.340 0.003 0.000 0.268 31 Q C -2.328 173.507 176.000 -0.275 0.000 0.982 31 Q CA -1.022 54.769 55.803 -0.021 0.000 0.907 31 Q CB 2.038 30.746 28.738 -0.050 0.000 1.467 31 Q HN 0.552 nan 8.270 nan 0.000 0.394 32 Y N 0.098 120.423 120.300 0.040 0.000 2.313 32 Y HA 0.230 4.782 4.550 0.003 0.000 0.320 32 Y C -0.661 175.295 175.900 0.094 0.000 1.171 32 Y CA -0.690 57.441 58.100 0.051 0.000 1.093 32 Y CB 2.322 40.809 38.460 0.045 0.000 1.224 32 Y HN 0.649 nan 8.280 nan 0.000 0.421 33 E N 3.412 123.687 120.200 0.124 0.000 2.408 33 E HA 0.364 4.716 4.350 0.003 0.000 0.259 33 E C -0.981 175.707 176.600 0.147 0.000 1.110 33 E CA 0.024 56.434 56.400 0.017 0.000 0.929 33 E CB 0.755 30.405 29.700 -0.084 0.000 0.971 33 E HN 0.382 nan 8.360 nan 0.000 0.438 34 F N -1.434 118.516 119.950 -0.000 0.000 2.629 34 F HA 0.629 5.158 4.527 0.003 0.000 0.316 34 F C -2.842 172.904 175.800 -0.091 0.000 1.081 34 F CA -3.469 54.511 58.000 -0.033 0.000 0.954 34 F CB 0.210 39.177 39.000 -0.055 0.000 1.337 34 F HN 0.141 nan 8.300 nan 0.000 0.474 35 P HA 0.162 nan 4.420 nan 0.000 0.271 35 P C -1.208 175.900 177.300 -0.320 0.000 1.216 35 P CA -0.181 62.816 63.100 -0.172 0.000 0.771 35 P CB 0.644 32.248 31.700 -0.159 0.000 0.864 36 Q N 2.431 121.999 119.800 -0.387 0.000 2.340 36 Q HA 0.251 4.593 4.340 0.003 0.000 0.259 36 Q C -0.507 175.020 176.000 -0.788 0.000 0.964 36 Q CA -0.177 55.346 55.803 -0.465 0.000 0.900 36 Q CB 0.716 29.244 28.738 -0.349 0.000 1.228 36 Q HN 0.573 nan 8.270 nan 0.000 0.449 37 H N 1.742 120.586 119.070 -0.376 0.000 2.517 37 H HA 0.276 4.834 4.556 0.003 0.000 0.317 37 H C -0.873 174.196 175.328 -0.431 0.000 1.080 37 H CA -0.228 55.661 56.048 -0.265 0.000 1.301 37 H CB 0.546 30.259 29.762 -0.082 0.000 1.425 37 H HN 0.438 nan 8.280 nan 0.000 0.471 38 Y N 3.744 124.131 120.300 0.144 0.000 2.837 38 Y HA 0.193 4.745 4.550 0.003 0.000 0.356 38 Y C -1.655 174.308 175.900 0.105 0.000 1.035 38 Y CA -2.401 55.766 58.100 0.112 0.000 1.165 38 Y CB 0.699 39.197 38.460 0.062 0.000 1.147 38 Y HN 0.676 nan 8.280 nan 0.000 0.628 39 P HA -0.071 nan 4.420 nan 0.000 0.228 39 P C -0.357 176.935 177.300 -0.013 0.000 1.151 39 P CA 0.959 64.128 63.100 0.115 0.000 0.770 39 P CB 0.668 32.456 31.700 0.146 0.000 0.786 40 R N -1.337 119.143 120.500 -0.033 0.000 2.736 40 R HA 0.279 4.621 4.340 0.003 0.000 0.250 40 R C -3.196 173.040 176.300 -0.107 0.000 1.098 40 R CA -1.670 54.271 56.100 -0.265 0.000 0.978 40 R CB 0.985 30.762 30.300 -0.871 0.000 1.263 40 R HN -0.155 nan 8.270 nan 0.000 0.460 41 P HA 0.113 nan 4.420 nan 0.000 0.271 41 P C 0.691 178.077 177.300 0.144 0.000 1.216 41 P CA 0.694 63.816 63.100 0.036 0.000 0.771 41 P CB 0.811 32.511 31.700 0.000 0.000 0.864 42 G N 0.307 109.228 108.800 0.201 0.000 2.199 42 G HA2 -0.197 3.765 3.960 0.003 0.000 0.254 42 G HA3 -0.197 3.765 3.960 0.003 0.000 0.254 42 G C -0.656 174.480 174.900 0.393 0.000 0.982 42 G CA -0.560 44.703 45.100 0.271 0.000 0.632 42 G HN 0.351 nan 8.290 nan 0.000 0.529 43 W N 0.075 121.394 121.300 0.031 0.000 2.469 43 W HA 0.726 5.387 4.660 0.003 0.000 0.320 43 W C -0.062 176.468 176.519 0.018 0.000 1.086 43 W CA -1.152 56.183 57.345 -0.016 0.000 1.211 43 W CB 1.741 31.180 29.460 -0.035 0.000 1.298 43 W HN 0.204 nan 8.180 nan 0.000 0.525 44 V N 3.081 123.029 119.914 0.057 0.000 2.733 44 V HA 0.487 4.609 4.120 0.003 0.000 0.306 44 V C -0.501 175.468 176.094 -0.208 0.000 1.084 44 V CA -1.176 61.059 62.300 -0.108 0.000 0.905 44 V CB 1.977 33.685 31.823 -0.192 0.000 1.010 44 V HN 0.519 nan 8.190 nan 0.000 0.424 45 E N 2.213 122.291 120.200 -0.202 0.000 2.413 45 E HA 0.645 4.997 4.350 0.003 0.000 0.277 45 E C -1.742 174.856 176.600 -0.004 0.000 0.958 45 E CA -0.973 55.350 56.400 -0.128 0.000 0.779 45 E CB 2.564 32.262 29.700 -0.004 0.000 1.278 45 E HN 0.692 nan 8.360 nan 0.000 0.456 46 H N 0.545 119.658 119.070 0.072 0.000 2.690 46 H HA 0.291 4.849 4.556 0.003 0.000 0.368 46 H C -1.066 174.315 175.328 0.089 0.000 1.150 46 H CA -0.986 55.155 56.048 0.155 0.000 1.174 46 H CB 1.520 31.359 29.762 0.129 0.000 1.684 46 H HN 0.468 nan 8.280 nan 0.000 0.538 47 N N 3.102 121.976 118.700 0.289 0.000 2.406 47 N HA 0.100 4.841 4.740 0.003 0.000 0.251 47 N C -1.723 173.785 175.510 -0.003 0.000 1.069 47 N CA -1.404 51.695 53.050 0.082 0.000 0.947 47 N CB 1.229 39.774 38.487 0.096 0.000 1.111 47 N HN 0.201 nan 8.380 nan 0.000 0.497 48 P HA -0.171 nan 4.420 nan 0.000 0.215 48 P C 0.693 178.001 177.300 0.013 0.000 1.153 48 P CA 1.058 64.005 63.100 -0.255 0.000 0.853 48 P CB 0.261 31.579 31.700 -0.636 0.000 0.788 49 E N 0.149 120.390 120.200 0.068 0.000 2.160 49 E HA -0.210 4.141 4.350 0.003 0.000 0.195 49 E C 1.867 178.544 176.600 0.129 0.000 0.991 49 E CA 1.189 57.684 56.400 0.159 0.000 0.810 49 E CB -0.471 29.294 29.700 0.109 0.000 0.742 49 E HN 0.511 nan 8.360 nan 0.000 0.466 50 E N 0.344 120.579 120.200 0.059 0.000 2.046 50 E HA -0.084 4.268 4.350 0.003 0.000 0.190 50 E C 2.352 178.891 176.600 -0.101 0.000 0.982 50 E CA 0.445 56.866 56.400 0.035 0.000 0.800 50 E CB -0.131 29.635 29.700 0.110 0.000 0.756 50 E HN 0.207 nan 8.360 nan 0.000 0.449 51 I N 1.045 121.436 120.570 -0.298 0.000 2.068 51 I HA -0.335 3.837 4.170 0.003 0.000 0.238 51 I C 2.477 178.524 176.117 -0.117 0.000 1.046 51 I CA 1.485 62.450 61.300 -0.558 0.000 1.306 51 I CB -0.430 37.256 38.000 -0.522 0.000 1.023 51 I HN 0.399 nan 8.210 nan 0.000 0.399 52 W N 2.465 123.736 121.300 -0.047 0.000 2.301 52 W HA -0.382 4.279 4.660 0.003 0.000 0.325 52 W C 2.435 178.909 176.519 -0.074 0.000 1.250 52 W CA 2.451 59.780 57.345 -0.027 0.000 1.261 52 W CB -0.511 28.964 29.460 0.026 0.000 1.157 52 W HN 0.425 nan 8.180 nan 0.000 0.473 53 D N 0.459 120.837 120.400 -0.037 0.000 2.154 53 D HA -0.288 4.354 4.640 0.003 0.000 0.190 53 D C 2.026 178.162 176.300 -0.275 0.000 1.003 53 D CA 3.262 57.161 54.000 -0.167 0.000 0.849 53 D CB -0.891 39.885 40.800 -0.041 0.000 0.942 53 D HN 0.064 nan 8.370 nan 0.000 0.446 54 A N -0.688 122.023 122.820 -0.182 0.000 1.898 54 A HA -0.159 4.163 4.320 0.003 0.000 0.216 54 A C 2.296 179.777 177.584 -0.173 0.000 1.181 54 A CA 1.925 53.882 52.037 -0.134 0.000 0.620 54 A CB -1.034 18.040 19.000 0.122 0.000 0.819 54 A HN 0.382 nan 8.150 nan 0.000 0.442 55 Q N -0.548 119.122 119.800 -0.217 0.000 2.061 55 Q HA -0.165 4.177 4.340 0.003 0.000 0.204 55 Q C 1.841 177.608 176.000 -0.388 0.000 0.984 55 Q CA 1.950 57.612 55.803 -0.235 0.000 0.846 55 Q CB -0.526 28.089 28.738 -0.205 0.000 0.902 55 Q HN 0.487 nan 8.270 nan 0.000 0.421 56 L N 0.120 120.940 121.223 -0.672 0.000 2.201 56 L HA -0.013 4.329 4.340 0.003 0.000 0.212 56 L C 2.301 178.924 176.870 -0.411 0.000 1.105 56 L CA 1.746 56.181 54.840 -0.675 0.000 0.775 56 L CB -0.455 41.011 42.059 -0.988 0.000 0.913 56 L HN 0.208 nan 8.230 nan 0.000 0.440 57 R N -0.791 119.461 120.500 -0.414 0.000 2.073 57 R HA -0.053 4.289 4.340 0.003 0.000 0.229 57 R C 2.246 178.401 176.300 -0.242 0.000 1.120 57 R CA 1.222 57.071 56.100 -0.419 0.000 0.967 57 R CB -0.357 29.486 30.300 -0.762 0.000 0.862 57 R HN 0.411 nan 8.270 nan 0.000 0.436 58 A N 1.083 123.841 122.820 -0.103 0.000 1.908 58 A HA -0.176 4.146 4.320 0.003 0.000 0.218 58 A C 2.134 179.715 177.584 -0.005 0.000 1.181 58 A CA 1.593 53.694 52.037 0.107 0.000 0.627 58 A CB -0.625 18.465 19.000 0.150 0.000 0.818 58 A HN 0.381 nan 8.150 nan 0.000 0.445 59 I N -0.512 120.006 120.570 -0.087 0.000 2.127 59 I HA -0.329 3.843 4.170 0.003 0.000 0.241 59 I C 2.534 178.603 176.117 -0.081 0.000 1.075 59 I CA 1.990 63.234 61.300 -0.093 0.000 1.334 59 I CB -0.329 37.587 38.000 -0.140 0.000 1.040 59 I HN 0.315 nan 8.210 nan 0.000 0.405 60 K N 0.255 120.595 120.400 -0.100 0.000 2.057 60 K HA -0.186 4.136 4.320 0.003 0.000 0.207 60 K C 1.772 178.343 176.600 -0.048 0.000 1.049 60 K CA 1.488 57.727 56.287 -0.081 0.000 0.931 60 K CB -0.234 32.206 32.500 -0.100 0.000 0.714 60 K HN 0.233 nan 8.250 nan 0.000 0.440 61 D N 0.720 121.110 120.400 -0.017 0.000 2.149 61 D HA -0.143 4.499 4.640 0.003 0.000 0.198 61 D C 1.764 178.056 176.300 -0.013 0.000 0.990 61 D CA 1.321 55.335 54.000 0.022 0.000 0.839 61 D CB -0.073 40.801 40.800 0.124 0.000 0.948 61 D HN 0.234 nan 8.370 nan 0.000 0.460 62 A N 0.126 122.927 122.820 -0.032 0.000 1.929 62 A HA -0.040 4.282 4.320 0.003 0.000 0.216 62 A C 2.350 179.883 177.584 -0.085 0.000 1.176 62 A CA 0.541 52.540 52.037 -0.063 0.000 0.628 62 A CB -0.470 18.486 19.000 -0.074 0.000 0.816 62 A HN 0.194 nan 8.150 nan 0.000 0.444 63 I N -0.725 119.796 120.570 -0.081 0.000 2.315 63 I HA -0.259 3.913 4.170 0.003 0.000 0.248 63 I C 2.774 178.839 176.117 -0.087 0.000 1.117 63 I CA 1.124 62.366 61.300 -0.096 0.000 1.404 63 I CB -0.317 37.637 38.000 -0.078 0.000 1.071 63 I HN 0.439 nan 8.210 nan 0.000 0.419 64 Q N 0.529 120.291 119.800 -0.062 0.000 2.096 64 Q HA -0.197 4.145 4.340 0.003 0.000 0.204 64 Q C 2.252 178.221 176.000 -0.051 0.000 0.982 64 Q CA 2.237 58.011 55.803 -0.048 0.000 0.850 64 Q CB 0.022 28.742 28.738 -0.030 0.000 0.901 64 Q HN 0.572 nan 8.270 nan 0.000 0.422 65 S N -1.093 114.573 115.700 -0.056 0.000 2.548 65 S HA 0.220 4.692 4.470 0.003 0.000 0.215 65 S C 1.661 176.223 174.600 -0.064 0.000 0.976 65 S CA 0.341 58.510 58.200 -0.052 0.000 0.908 65 S CB 0.539 63.711 63.200 -0.047 0.000 0.781 65 S HN 0.339 nan 8.310 nan 0.000 0.519 66 A N 1.924 124.687 122.820 -0.096 0.000 2.021 66 A HA 0.234 4.556 4.320 0.003 0.000 0.216 66 A C 0.987 178.494 177.584 -0.129 0.000 1.163 66 A CA 0.018 51.974 52.037 -0.135 0.000 0.676 66 A CB -0.224 18.627 19.000 -0.249 0.000 0.818 66 A HN 0.300 nan 8.150 nan 0.000 0.453 67 R N -0.940 119.498 120.500 -0.103 0.000 3.332 67 R HA -0.164 4.178 4.340 0.003 0.000 0.263 67 R C -0.296 175.954 176.300 -0.083 0.000 1.053 67 R CA 1.147 57.206 56.100 -0.069 0.000 0.705 67 R CB -2.946 27.334 30.300 -0.034 0.000 1.166 67 R HN 0.849 nan 8.270 nan 0.000 0.427 68 I N -3.018 117.476 120.570 -0.127 0.000 2.910 68 I HA 0.611 4.783 4.170 0.003 0.000 0.310 68 I C 0.373 176.453 176.117 -0.062 0.000 1.043 68 I CA -1.086 60.143 61.300 -0.118 0.000 1.053 68 I CB 2.008 39.841 38.000 -0.278 0.000 1.242 68 I HN -0.261 nan 8.210 nan 0.000 0.452 69 E N 2.967 123.155 120.200 -0.021 0.000 2.283 69 E HA 0.346 4.698 4.350 0.003 0.000 0.271 69 E C -2.023 174.574 176.600 -0.005 0.000 1.031 69 E CA -2.383 54.011 56.400 -0.010 0.000 0.868 69 E CB 1.318 31.022 29.700 0.006 0.000 1.094 69 E HN 0.432 nan 8.360 nan 0.000 0.401 70 P HA -0.048 nan 4.420 nan 0.000 0.228 70 P C 0.100 177.412 177.300 0.020 0.000 1.151 70 P CA 0.987 64.086 63.100 -0.001 0.000 0.770 70 P CB 0.282 31.980 31.700 -0.003 0.000 0.786 71 N N -1.094 117.622 118.700 0.027 0.000 2.467 71 N HA -0.031 4.711 4.740 0.003 0.000 0.184 71 N C 1.378 176.922 175.510 0.057 0.000 1.106 71 N CA 0.367 53.438 53.050 0.035 0.000 0.892 71 N CB -0.404 38.098 38.487 0.025 0.000 0.969 71 N HN 0.264 nan 8.380 nan 0.000 0.454 72 Q N 0.089 119.935 119.800 0.076 0.000 2.451 72 Q HA 0.127 4.469 4.340 0.003 0.000 0.206 72 Q C -0.265 175.842 176.000 0.179 0.000 0.947 72 Q CA 0.367 56.262 55.803 0.153 0.000 0.937 72 Q CB 0.224 29.093 28.738 0.218 0.000 1.025 72 Q HN 0.462 nan 8.270 nan 0.000 0.511 73 I N 0.737 121.363 120.570 0.094 0.000 2.281 73 I HA 0.093 4.265 4.170 0.003 0.000 0.293 73 I C 1.008 177.144 176.117 0.032 0.000 1.085 73 I CA -0.374 60.962 61.300 0.060 0.000 1.257 73 I CB 1.214 39.231 38.000 0.028 0.000 1.430 73 I HN 0.002 nan 8.210 nan 0.000 0.489 74 A N 5.333 128.147 122.820 -0.010 0.000 1.930 74 A HA 0.376 4.697 4.320 0.003 0.000 0.217 74 A C 1.140 178.712 177.584 -0.019 0.000 1.175 74 A CA 1.456 53.485 52.037 -0.013 0.000 0.627 74 A CB -0.025 18.968 19.000 -0.012 0.000 0.815 74 A HN 0.785 nan 8.150 nan 0.000 0.443 75 A N -1.671 121.114 122.820 -0.059 0.000 2.605 75 A HA 0.633 4.955 4.320 0.003 0.000 0.294 75 A C -1.204 176.370 177.584 -0.016 0.000 1.062 75 A CA -0.541 51.477 52.037 -0.033 0.000 0.682 75 A CB 0.552 19.532 19.000 -0.034 0.000 1.278 75 A HN 0.230 nan 8.150 nan 0.000 0.410 76 I N 1.398 121.971 120.570 0.004 0.000 2.404 76 I HA 0.557 4.729 4.170 0.003 0.000 0.293 76 I C 0.828 176.975 176.117 0.050 0.000 0.992 76 I CA -0.407 60.912 61.300 0.030 0.000 1.149 76 I CB 2.148 40.168 38.000 0.033 0.000 1.315 76 I HN 0.773 nan 8.210 nan 0.000 0.446 77 G N 5.047 113.892 108.800 0.074 0.000 2.371 77 G HA2 0.593 4.555 3.960 0.003 0.000 0.326 77 G HA3 0.593 4.555 3.960 0.003 0.000 0.326 77 G C -0.996 173.954 174.900 0.083 0.000 1.127 77 G CA -0.366 44.783 45.100 0.083 0.000 0.885 77 G HN 0.342 nan 8.290 nan 0.000 0.477 78 V N 1.948 121.912 119.914 0.083 0.000 2.378 78 V HA 0.589 4.710 4.120 0.003 0.000 0.288 78 V C 0.108 176.237 176.094 0.059 0.000 1.016 78 V CA -0.530 61.812 62.300 0.070 0.000 0.840 78 V CB 1.373 33.230 31.823 0.057 0.000 0.994 78 V HN 0.997 nan 8.190 nan 0.000 0.431 79 T N 2.605 117.199 114.554 0.067 0.000 2.908 79 T HA 0.748 5.100 4.350 0.003 0.000 0.290 79 T C -0.653 174.091 174.700 0.075 0.000 1.034 79 T CA -1.007 61.130 62.100 0.061 0.000 1.010 79 T CB 2.071 70.978 68.868 0.065 0.000 1.068 79 T HN 0.808 nan 8.240 nan 0.000 0.481 80 N N -0.373 118.367 118.700 0.067 0.000 2.416 80 N HA 0.395 5.136 4.740 0.003 0.000 0.276 80 N C -0.922 174.630 175.510 0.070 0.000 1.261 80 N CA -1.351 51.753 53.050 0.089 0.000 0.790 80 N CB 1.235 39.776 38.487 0.090 0.000 1.554 80 N HN 0.830 nan 8.380 nan 0.000 0.481 81 Q N 0.004 119.879 119.800 0.125 0.000 2.333 81 Q HA 0.084 4.426 4.340 0.003 0.000 0.299 81 Q C -0.089 175.958 176.000 0.079 0.000 1.067 81 Q CA 0.114 55.988 55.803 0.118 0.000 0.943 81 Q CB 0.996 29.943 28.738 0.348 0.000 1.233 81 Q HN 0.635 nan 8.270 nan 0.000 0.401 82 R N 1.209 121.671 120.500 -0.063 0.000 2.362 82 R HA 0.042 4.384 4.340 0.003 0.000 0.227 82 R C 0.312 176.626 176.300 0.023 0.000 0.905 82 R CA 0.384 56.453 56.100 -0.051 0.000 1.067 82 R CB 0.539 30.753 30.300 -0.143 0.000 1.078 82 R HN 0.708 nan 8.270 nan 0.000 0.516 83 E N -0.974 119.301 120.200 0.126 0.000 2.603 83 E HA 0.086 4.438 4.350 0.003 0.000 0.224 83 E C -0.536 176.172 176.600 0.180 0.000 0.896 83 E CA 0.080 56.549 56.400 0.114 0.000 1.224 83 E CB 1.059 30.758 29.700 -0.001 0.000 1.206 83 E HN -0.039 nan 8.360 nan 0.000 0.576 84 T N 1.915 116.605 114.554 0.225 0.000 2.723 84 T HA -0.041 4.311 4.350 0.003 0.000 0.260 84 T C 0.012 174.808 174.700 0.159 0.000 1.019 84 T CA 0.826 63.034 62.100 0.181 0.000 1.155 84 T CB 0.176 69.177 68.868 0.223 0.000 1.024 84 T HN -0.049 nan 8.240 nan 0.000 0.491 85 T N 5.287 119.935 114.554 0.157 0.000 2.772 85 T HA 0.531 4.883 4.350 0.003 0.000 0.288 85 T C -0.120 174.699 174.700 0.198 0.000 0.994 85 T CA -0.726 61.516 62.100 0.236 0.000 0.951 85 T CB 0.599 69.638 68.868 0.285 0.000 0.933 85 T HN 0.216 nan 8.240 nan 0.000 0.447 86 L N 3.456 124.800 121.223 0.201 0.000 2.334 86 L HA 0.848 5.190 4.340 0.003 0.000 0.270 86 L C -0.182 176.888 176.870 0.332 0.000 1.018 86 L CA -0.912 54.068 54.840 0.234 0.000 0.811 86 L CB 1.775 43.928 42.059 0.158 0.000 1.271 86 L HN 0.523 nan 8.230 nan 0.000 0.443 87 V N -1.296 118.815 119.914 0.328 0.000 2.808 87 V HA 0.867 4.989 4.120 0.003 0.000 0.308 87 V C -1.662 174.609 176.094 0.295 0.000 1.099 87 V CA -0.687 61.715 62.300 0.169 0.000 0.920 87 V CB 1.413 33.295 31.823 0.099 0.000 1.014 87 V HN 0.930 nan 8.190 nan 0.000 0.425 88 W N 2.583 123.874 121.300 -0.014 0.000 3.137 88 W HA 0.833 5.495 4.660 0.003 0.000 0.324 88 W C -1.163 175.311 176.519 -0.076 0.000 1.253 88 W CA -0.566 56.764 57.345 -0.025 0.000 1.183 88 W CB 0.647 30.118 29.460 0.018 0.000 1.424 88 W HN 0.840 nan 8.180 nan 0.000 0.566 89 D N 0.733 121.217 120.400 0.140 0.000 2.387 89 D HA 0.241 4.883 4.640 0.003 0.000 0.251 89 D C 1.087 177.427 176.300 0.066 0.000 1.141 89 D CA -0.561 53.452 54.000 0.023 0.000 0.987 89 D CB 1.048 41.877 40.800 0.049 0.000 1.116 89 D HN 0.552 nan 8.370 nan 0.000 0.491 90 K N -0.035 120.368 120.400 0.005 0.000 2.189 90 K HA -0.194 4.127 4.320 0.003 0.000 0.207 90 K C 0.533 177.245 176.600 0.186 0.000 1.046 90 K CA 1.517 57.843 56.287 0.066 0.000 0.928 90 K CB -0.326 32.193 32.500 0.032 0.000 0.720 90 K HN 0.474 nan 8.250 nan 0.000 0.458 91 D N -0.247 120.243 120.400 0.151 0.000 2.349 91 D HA 0.019 4.661 4.640 0.003 0.000 0.224 91 D C 0.935 177.358 176.300 0.205 0.000 1.029 91 D CA 0.904 54.993 54.000 0.150 0.000 0.879 91 D CB 0.451 41.302 40.800 0.085 0.000 0.906 91 D HN 0.466 nan 8.370 nan 0.000 0.528 92 G N 1.515 110.508 108.800 0.323 0.000 2.203 92 G HA2 -0.248 3.714 3.960 0.003 0.000 0.231 92 G HA3 -0.248 3.714 3.960 0.003 0.000 0.231 92 G C 0.120 175.136 174.900 0.193 0.000 1.058 92 G CA -0.327 44.985 45.100 0.354 0.000 0.781 92 G HN 0.213 nan 8.290 nan 0.000 0.496 93 K N 0.565 121.097 120.400 0.221 0.000 2.274 93 K HA 0.462 4.784 4.320 0.003 0.000 0.262 93 K C -2.589 174.141 176.600 0.218 0.000 0.961 93 K CA -2.284 54.099 56.287 0.160 0.000 0.833 93 K CB 2.006 34.572 32.500 0.109 0.000 1.102 93 K HN -0.053 nan 8.250 nan 0.000 0.436 94 P HA -0.041 nan 4.420 nan 0.000 0.261 94 P C 0.228 177.622 177.300 0.156 0.000 1.183 94 P CA 0.353 63.555 63.100 0.169 0.000 0.761 94 P CB 0.432 32.157 31.700 0.041 0.000 0.785 95 L N 1.946 123.283 121.223 0.189 0.000 2.558 95 L HA 0.155 4.496 4.340 0.003 0.000 0.225 95 L C 0.383 177.417 176.870 0.273 0.000 1.128 95 L CA 0.653 55.599 54.840 0.177 0.000 0.868 95 L CB -0.363 41.778 42.059 0.136 0.000 1.006 95 L HN 0.436 nan 8.230 nan 0.000 0.454 96 Y N -1.331 119.017 120.300 0.080 0.000 2.779 96 Y HA 0.272 4.824 4.550 0.003 0.000 0.340 96 Y C -0.431 175.505 175.900 0.059 0.000 1.252 96 Y CA -1.518 56.633 58.100 0.085 0.000 1.072 96 Y CB 0.834 39.371 38.460 0.129 0.000 1.343 96 Y HN -0.182 nan 8.280 nan 0.000 0.450 97 N N 1.290 119.731 118.700 -0.431 0.000 2.344 97 N HA 0.373 5.115 4.740 0.003 0.000 0.236 97 N C -0.742 174.802 175.510 0.055 0.000 1.279 97 N CA 0.746 53.681 53.050 -0.192 0.000 0.882 97 N CB 0.635 38.936 38.487 -0.311 0.000 1.110 97 N HN 0.718 nan 8.380 nan 0.000 0.436 98 A N 2.143 124.975 122.820 0.020 0.000 2.454 98 A HA 0.214 4.536 4.320 0.003 0.000 0.260 98 A C 0.456 178.045 177.584 0.009 0.000 1.106 98 A CA -0.295 51.766 52.037 0.041 0.000 0.780 98 A CB -0.390 18.631 19.000 0.036 0.000 1.044 98 A HN 0.593 nan 8.150 nan 0.000 0.498 99 I N 4.655 125.237 120.570 0.021 0.000 2.389 99 I HA 0.054 4.226 4.170 0.003 0.000 0.295 99 I C 0.163 176.212 176.117 -0.113 0.000 1.117 99 I CA -0.196 61.051 61.300 -0.089 0.000 1.317 99 I CB 0.008 37.942 38.000 -0.110 0.000 1.431 99 I HN 0.298 nan 8.210 nan 0.000 0.521 100 V N 6.991 126.760 119.914 -0.242 0.000 2.999 100 V HA -0.103 4.019 4.120 0.003 0.000 0.307 100 V C 1.530 177.528 176.094 -0.159 0.000 1.084 100 V CA -0.239 61.895 62.300 -0.277 0.000 1.155 100 V CB 0.662 32.121 31.823 -0.606 0.000 0.975 100 V HN 0.922 nan 8.190 nan 0.000 0.490 101 W N 1.709 122.996 121.300 -0.021 0.000 2.325 101 W HA -0.245 4.416 4.660 0.003 0.000 0.299 101 W C 1.455 177.964 176.519 -0.017 0.000 1.215 101 W CA 1.306 58.680 57.345 0.049 0.000 1.244 101 W CB -0.801 28.772 29.460 0.187 0.000 1.140 101 W HN 0.651 nan 8.180 nan 0.000 0.523 102 Q N 0.573 119.926 119.800 -0.745 0.000 2.297 102 Q HA -0.118 4.224 4.340 0.003 0.000 0.208 102 Q C 1.350 177.124 176.000 -0.376 0.000 0.981 102 Q CA 1.066 56.431 55.803 -0.730 0.000 0.876 102 Q CB -0.190 28.023 28.738 -0.874 0.000 0.921 102 Q HN 0.194 nan 8.270 nan 0.000 0.446 103 C N 1.501 120.621 119.300 -0.300 0.000 2.585 103 C HA 0.144 4.606 4.460 0.003 0.000 0.406 103 C C 1.083 175.917 174.990 -0.260 0.000 1.312 103 C CA -0.551 58.304 59.018 -0.271 0.000 1.924 103 C CB -0.040 27.491 27.740 -0.348 0.000 2.578 103 C HN 0.380 nan 8.230 nan 0.000 0.580 104 R N 4.901 125.274 120.500 -0.211 0.000 2.468 104 R HA 0.056 4.398 4.340 0.003 0.000 0.280 104 R C 2.108 178.308 176.300 -0.167 0.000 0.963 104 R CA -0.184 55.840 56.100 -0.125 0.000 1.083 104 R CB -0.566 29.734 30.300 0.000 0.000 1.200 104 R HN 0.856 nan 8.270 nan 0.000 0.541 105 R N 1.399 121.580 120.500 -0.532 0.000 2.185 105 R HA -0.130 4.212 4.340 0.003 0.000 0.247 105 R C 0.600 176.742 176.300 -0.263 0.000 1.159 105 R CA 2.170 57.838 56.100 -0.720 0.000 0.988 105 R CB -0.511 28.620 30.300 -1.948 0.000 0.871 105 R HN 0.106 nan 8.270 nan 0.000 0.458 106 T N -3.591 110.866 114.554 -0.162 0.000 3.054 106 T HA 0.459 4.811 4.350 0.003 0.000 0.255 106 T C 1.849 176.613 174.700 0.106 0.000 1.035 106 T CA 0.179 62.288 62.100 0.015 0.000 0.941 106 T CB 0.678 69.560 68.868 0.023 0.000 1.026 106 T HN 0.294 nan 8.240 nan 0.000 0.533 107 A N 2.890 125.775 122.820 0.107 0.000 1.915 107 A HA -0.271 4.051 4.320 0.003 0.000 0.220 107 A C 2.264 179.989 177.584 0.234 0.000 1.198 107 A CA 2.194 54.333 52.037 0.170 0.000 0.647 107 A CB -0.718 18.413 19.000 0.217 0.000 0.825 107 A HN 0.684 nan 8.150 nan 0.000 0.456 108 E N -1.332 119.016 120.200 0.248 0.000 2.051 108 E HA -0.118 4.234 4.350 0.003 0.000 0.189 108 E C 2.134 178.856 176.600 0.203 0.000 0.979 108 E CA 0.909 57.462 56.400 0.254 0.000 0.803 108 E CB -0.338 29.488 29.700 0.210 0.000 0.761 108 E HN 0.650 nan 8.360 nan 0.000 0.451 109 M N 1.534 121.243 119.600 0.182 0.000 2.106 109 M HA -0.177 4.305 4.480 0.003 0.000 0.259 109 M C 2.159 178.567 176.300 0.180 0.000 1.068 109 M CA 1.506 56.905 55.300 0.165 0.000 1.100 109 M CB -0.168 32.535 32.600 0.172 0.000 1.351 109 M HN 0.010 nan 8.290 nan 0.000 0.404 110 V N 0.674 120.711 119.914 0.206 0.000 2.244 110 V HA -0.247 3.875 4.120 0.003 0.000 0.244 110 V C 2.248 178.463 176.094 0.201 0.000 1.042 110 V CA 2.236 64.672 62.300 0.228 0.000 1.006 110 V CB -1.089 30.882 31.823 0.247 0.000 0.641 110 V HN 0.491 nan 8.190 nan 0.000 0.446 111 E N 1.064 121.385 120.200 0.201 0.000 2.200 111 E HA -0.354 3.998 4.350 0.003 0.000 0.211 111 E C 1.942 178.651 176.600 0.181 0.000 1.048 111 E CA 2.483 59.007 56.400 0.206 0.000 0.851 111 E CB -0.347 29.535 29.700 0.304 0.000 0.747 111 E HN 0.774 nan 8.360 nan 0.000 0.462 112 E N -0.058 120.243 120.200 0.168 0.000 2.028 112 E HA -0.130 4.222 4.350 0.003 0.000 0.191 112 E C 2.141 178.826 176.600 0.141 0.000 0.988 112 E CA 1.717 58.199 56.400 0.137 0.000 0.799 112 E CB -0.590 29.181 29.700 0.118 0.000 0.755 112 E HN 0.485 nan 8.360 nan 0.000 0.447 113 I N 0.906 121.570 120.570 0.156 0.000 2.286 113 I HA -0.252 3.920 4.170 0.003 0.000 0.248 113 I C 2.307 178.568 176.117 0.240 0.000 1.115 113 I CA 1.157 62.579 61.300 0.204 0.000 1.392 113 I CB -0.282 37.768 38.000 0.082 0.000 1.065 113 I HN 0.116 nan 8.210 nan 0.000 0.418 114 K N 0.616 121.125 120.400 0.182 0.000 2.304 114 K HA -0.260 4.062 4.320 0.003 0.000 0.204 114 K C 2.091 178.750 176.600 0.098 0.000 1.044 114 K CA 1.554 57.926 56.287 0.142 0.000 0.932 114 K CB -0.220 32.360 32.500 0.133 0.000 0.735 114 K HN 0.475 nan 8.250 nan 0.000 0.468 115 R N 0.139 120.689 120.500 0.083 0.000 2.087 115 R HA -0.021 4.320 4.340 0.003 0.000 0.216 115 R C 2.102 178.376 176.300 -0.043 0.000 1.114 115 R CA 0.738 56.855 56.100 0.029 0.000 1.002 115 R CB -0.098 30.220 30.300 0.031 0.000 0.903 115 R HN 0.068 nan 8.270 nan 0.000 0.445 116 E N -0.218 119.926 120.200 -0.094 0.000 2.107 116 E HA -0.104 4.248 4.350 0.003 0.000 0.191 116 E C 0.519 176.811 176.600 -0.513 0.000 0.982 116 E CA 1.178 57.329 56.400 -0.414 0.000 0.809 116 E CB 0.166 29.395 29.700 -0.786 0.000 0.756 116 E HN 0.417 nan 8.360 nan 0.000 0.459 117 Y N -1.993 118.299 120.300 -0.013 0.000 2.563 117 Y HA 0.358 4.910 4.550 0.004 0.000 0.250 117 Y C 1.880 177.777 175.900 -0.005 0.000 1.126 117 Y CA -0.155 57.935 58.100 -0.017 0.000 1.231 117 Y CB 0.499 38.940 38.460 -0.032 0.000 1.288 117 Y HN 0.040 nan 8.280 nan 0.000 0.537 118 G N 0.129 109.003 108.800 0.122 0.000 2.469 118 G HA2 -0.331 3.631 3.960 0.003 0.000 0.220 118 G HA3 -0.331 3.631 3.960 0.003 0.000 0.220 118 G C 1.880 176.793 174.900 0.022 0.000 1.136 118 G CA 2.032 47.174 45.100 0.069 0.000 0.759 118 G HN 0.389 nan 8.290 nan 0.000 0.562 119 T N -0.725 113.832 114.554 0.005 0.000 2.851 119 T HA -0.045 4.307 4.350 0.003 0.000 0.262 119 T C 2.258 176.939 174.700 -0.031 0.000 1.043 119 T CA 1.543 63.624 62.100 -0.032 0.000 1.140 119 T CB -0.254 68.587 68.868 -0.045 0.000 0.872 119 T HN 0.153 nan 8.240 nan 0.000 0.446 120 M N 0.332 119.938 119.600 0.011 0.000 2.086 120 M HA 0.005 4.487 4.480 0.003 0.000 0.261 120 M C 2.158 178.474 176.300 0.027 0.000 1.067 120 M CA 1.655 56.971 55.300 0.027 0.000 1.116 120 M CB -0.713 31.941 32.600 0.090 0.000 1.348 120 M HN 0.403 nan 8.290 nan 0.000 0.407 121 I N 0.411 121.018 120.570 0.061 0.000 2.226 121 I HA -0.323 3.849 4.170 0.003 0.000 0.245 121 I C 2.639 178.740 176.117 -0.027 0.000 1.100 121 I CA 1.216 62.540 61.300 0.041 0.000 1.374 121 I CB -0.438 37.614 38.000 0.086 0.000 1.057 121 I HN 0.301 nan 8.210 nan 0.000 0.413 122 K N 0.327 120.695 120.400 -0.054 0.000 2.057 122 K HA -0.218 4.104 4.320 0.003 0.000 0.207 122 K C 2.094 178.621 176.600 -0.122 0.000 1.049 122 K CA 1.188 57.413 56.287 -0.103 0.000 0.931 122 K CB -0.194 32.239 32.500 -0.113 0.000 0.714 122 K HN 0.219 nan 8.250 nan 0.000 0.440 123 E N 1.436 121.561 120.200 -0.126 0.000 2.118 123 E HA -0.189 4.163 4.350 0.003 0.000 0.195 123 E C 1.540 178.065 176.600 -0.125 0.000 0.992 123 E CA 1.527 57.824 56.400 -0.173 0.000 0.804 123 E CB 0.172 29.788 29.700 -0.140 0.000 0.741 123 E HN 0.248 nan 8.360 nan 0.000 0.458 124 K N -1.264 119.090 120.400 -0.077 0.000 2.186 124 K HA 0.036 4.358 4.320 0.003 0.000 0.202 124 K C 1.818 178.387 176.600 -0.050 0.000 1.052 124 K CA 1.205 57.456 56.287 -0.060 0.000 0.965 124 K CB 0.282 32.762 32.500 -0.033 0.000 0.746 124 K HN -0.044 nan 8.250 nan 0.000 0.457 125 T N -1.719 112.806 114.554 -0.047 0.000 2.964 125 T HA 0.131 4.483 4.350 0.003 0.000 0.250 125 T C 0.955 175.625 174.700 -0.049 0.000 0.982 125 T CA 0.603 62.680 62.100 -0.038 0.000 0.959 125 T CB 0.826 69.651 68.868 -0.071 0.000 1.141 125 T HN 0.406 nan 8.240 nan 0.000 0.494 126 G N 1.698 110.463 108.800 -0.058 0.000 2.184 126 G HA2 -0.230 3.732 3.960 0.003 0.000 0.264 126 G HA3 -0.230 3.732 3.960 0.003 0.000 0.264 126 G C 0.064 174.898 174.900 -0.110 0.000 0.975 126 G CA 0.397 45.472 45.100 -0.041 0.000 0.642 126 G HN 0.518 nan 8.290 nan 0.000 0.536 127 L N 0.670 121.767 121.223 -0.210 0.000 2.343 127 L HA 0.602 4.944 4.340 0.003 0.000 0.275 127 L C 0.745 177.443 176.870 -0.288 0.000 1.056 127 L CA -1.268 53.350 54.840 -0.368 0.000 0.804 127 L CB 1.856 43.455 42.059 -0.767 0.000 1.203 127 L HN -0.097 nan 8.230 nan 0.000 0.440 128 V N 3.610 123.319 119.914 -0.342 0.000 2.427 128 V HA 0.137 4.259 4.120 0.003 0.000 0.268 128 V C -2.007 174.028 176.094 -0.099 0.000 1.046 128 V CA -1.446 60.629 62.300 -0.375 0.000 0.970 128 V CB 0.628 31.824 31.823 -1.044 0.000 1.001 128 V HN 0.599 nan 8.190 nan 0.000 0.476 129 P HA 0.147 nan 4.420 nan 0.000 0.260 129 P C -0.699 176.774 177.300 0.288 0.000 1.185 129 P CA 0.504 63.724 63.100 0.201 0.000 0.763 129 P CB 0.377 32.191 31.700 0.189 0.000 0.776 130 D N 1.507 122.184 120.400 0.461 0.000 2.602 130 D HA 0.503 5.145 4.640 0.003 0.000 0.236 130 D C 0.507 176.980 176.300 0.288 0.000 1.209 130 D CA -0.733 53.499 54.000 0.387 0.000 0.831 130 D CB 1.138 42.256 40.800 0.530 0.000 1.478 130 D HN 0.092 nan 8.370 nan 0.000 0.438 131 A N 1.213 124.147 122.820 0.189 0.000 2.119 131 A HA -0.098 4.224 4.320 0.003 0.000 0.217 131 A C 1.674 179.287 177.584 0.047 0.000 1.153 131 A CA 0.808 52.905 52.037 0.100 0.000 0.692 131 A CB -0.741 18.290 19.000 0.051 0.000 0.799 131 A HN 0.665 nan 8.150 nan 0.000 0.458 132 Y N 0.298 120.483 120.300 -0.190 0.000 2.132 132 Y HA -0.227 4.324 4.550 0.003 0.000 0.280 132 Y C 0.253 175.950 175.900 -0.338 0.000 1.193 132 Y CA 0.519 58.392 58.100 -0.379 0.000 1.157 132 Y CB -0.749 37.335 38.460 -0.627 0.000 0.966 132 Y HN 0.255 nan 8.280 nan 0.000 0.511 133 F N -0.738 119.275 119.950 0.105 0.000 2.370 133 F HA 0.222 4.751 4.527 0.003 0.000 0.324 133 F C 1.890 177.655 175.800 -0.058 0.000 1.116 133 F CA 0.100 58.058 58.000 -0.069 0.000 1.123 133 F CB 0.417 39.376 39.000 -0.069 0.000 1.238 133 F HN -0.323 nan 8.300 nan 0.000 0.536 134 S N 1.125 116.920 115.700 0.159 0.000 2.359 134 S HA -0.296 4.176 4.470 0.003 0.000 0.223 134 S C 2.302 176.844 174.600 -0.096 0.000 1.039 134 S CA 1.555 59.815 58.200 0.101 0.000 1.042 134 S CB -0.693 62.661 63.200 0.257 0.000 0.915 134 S HN 0.746 nan 8.310 nan 0.000 0.439 135 A N 1.694 124.354 122.820 -0.268 0.000 1.909 135 A HA -0.274 4.048 4.320 0.003 0.000 0.221 135 A C 2.411 179.645 177.584 -0.584 0.000 1.223 135 A CA 2.906 54.547 52.037 -0.660 0.000 0.658 135 A CB -1.178 17.018 19.000 -1.340 0.000 0.831 135 A HN 0.717 nan 8.150 nan 0.000 0.462 136 S N -1.031 114.428 115.700 -0.402 0.000 2.458 136 S HA 0.013 4.485 4.470 0.003 0.000 0.223 136 S C 1.684 176.296 174.600 0.021 0.000 1.019 136 S CA 0.885 59.040 58.200 -0.075 0.000 0.937 136 S CB -0.218 63.058 63.200 0.127 0.000 0.788 136 S HN 0.589 nan 8.310 nan 0.000 0.511 137 K N 1.054 121.442 120.400 -0.020 0.000 2.211 137 K HA 0.115 4.437 4.320 0.003 0.000 0.204 137 K C 1.919 178.560 176.600 0.067 0.000 1.047 137 K CA 1.115 57.408 56.287 0.010 0.000 0.935 137 K CB -0.295 32.205 32.500 0.000 0.000 0.728 137 K HN 0.339 nan 8.250 nan 0.000 0.452 138 L N 0.555 121.767 121.223 -0.017 0.000 2.202 138 L HA -0.070 4.272 4.340 0.003 0.000 0.205 138 L C 2.373 179.222 176.870 -0.035 0.000 1.083 138 L CA 0.816 55.613 54.840 -0.072 0.000 0.790 138 L CB -0.064 41.803 42.059 -0.319 0.000 0.942 138 L HN 0.125 nan 8.230 nan 0.000 0.452 139 K N -0.382 120.025 120.400 0.011 0.000 1.978 139 K HA -0.307 4.015 4.320 0.003 0.000 0.214 139 K C 1.915 178.551 176.600 0.060 0.000 1.049 139 K CA 2.420 58.747 56.287 0.066 0.000 0.939 139 K CB -0.493 32.123 32.500 0.193 0.000 0.721 139 K HN 0.278 nan 8.250 nan 0.000 0.441 140 W N 1.527 122.795 121.300 -0.052 0.000 2.277 140 W HA -0.323 4.338 4.660 0.003 0.000 0.327 140 W C 1.749 178.189 176.519 -0.132 0.000 1.284 140 W CA 2.197 59.489 57.345 -0.087 0.000 1.277 140 W CB -0.492 28.893 29.460 -0.125 0.000 1.141 140 W HN 0.127 nan 8.180 nan 0.000 0.482 141 L N -0.481 120.845 121.223 0.172 0.000 2.027 141 L HA -0.255 4.087 4.340 0.003 0.000 0.206 141 L C 2.564 179.327 176.870 -0.179 0.000 1.074 141 L CA 1.341 56.171 54.840 -0.017 0.000 0.745 141 L CB -1.097 41.001 42.059 0.065 0.000 0.898 141 L HN 0.059 nan 8.230 nan 0.000 0.433 142 L N -0.405 120.746 121.223 -0.119 0.000 2.042 142 L HA -0.245 4.097 4.340 0.003 0.000 0.210 142 L C 1.858 178.616 176.870 -0.187 0.000 1.076 142 L CA 1.213 55.972 54.840 -0.135 0.000 0.749 142 L CB -0.534 41.463 42.059 -0.103 0.000 0.893 142 L HN 0.300 nan 8.230 nan 0.000 0.432 143 D N -1.097 119.160 120.400 -0.238 0.000 2.333 143 D HA -0.051 4.590 4.640 0.003 0.000 0.208 143 D C 1.361 177.424 176.300 -0.396 0.000 0.984 143 D CA 0.690 54.530 54.000 -0.266 0.000 0.873 143 D CB 0.106 40.782 40.800 -0.206 0.000 0.935 143 D HN 0.335 nan 8.370 nan 0.000 0.521 144 N N -1.249 117.079 118.700 -0.620 0.000 2.266 144 N HA 0.080 4.822 4.740 0.003 0.000 0.217 144 N C -0.491 174.649 175.510 -0.617 0.000 1.211 144 N CA -0.009 52.570 53.050 -0.785 0.000 0.881 144 N CB 1.733 39.227 38.487 -1.655 0.000 1.153 144 N HN -0.174 nan 8.380 nan 0.000 0.489 145 V N 3.418 123.007 119.914 -0.542 0.000 2.427 145 V HA 0.250 4.372 4.120 0.003 0.000 0.268 145 V C -2.223 173.758 176.094 -0.190 0.000 1.046 145 V CA -1.479 60.608 62.300 -0.355 0.000 0.970 145 V CB 0.807 32.425 31.823 -0.342 0.000 1.001 145 V HN 0.012 nan 8.190 nan 0.000 0.476 146 P HA 0.243 nan 4.420 nan 0.000 0.265 146 P C 0.977 178.250 177.300 -0.045 0.000 1.222 146 P CA 0.980 64.039 63.100 -0.068 0.000 0.767 146 P CB 0.552 32.236 31.700 -0.027 0.000 0.801 147 G N 2.815 111.582 108.800 -0.055 0.000 2.205 147 G HA2 -0.344 3.618 3.960 0.003 0.000 0.261 147 G HA3 -0.344 3.618 3.960 0.003 0.000 0.261 147 G C 0.694 175.566 174.900 -0.047 0.000 0.980 147 G CA 0.311 45.385 45.100 -0.042 0.000 0.632 147 G HN 0.538 nan 8.290 nan 0.000 0.533 148 L N 0.525 121.711 121.223 -0.062 0.000 2.072 148 L HA 0.274 4.616 4.340 0.003 0.000 0.205 148 L C 2.760 179.584 176.870 -0.076 0.000 1.079 148 L CA 2.588 57.390 54.840 -0.064 0.000 0.752 148 L CB -0.369 41.645 42.059 -0.074 0.000 0.906 148 L HN 0.378 nan 8.230 nan 0.000 0.436 149 R N -0.540 119.906 120.500 -0.089 0.000 2.083 149 R HA -0.223 4.119 4.340 0.003 0.000 0.237 149 R C 2.056 178.314 176.300 -0.070 0.000 1.137 149 R CA 1.998 58.047 56.100 -0.085 0.000 0.951 149 R CB -0.098 30.147 30.300 -0.090 0.000 0.851 149 R HN 0.352 nan 8.270 nan 0.000 0.434 150 E N 0.323 120.487 120.200 -0.061 0.000 2.072 150 E HA -0.166 4.186 4.350 0.003 0.000 0.191 150 E C 1.781 178.353 176.600 -0.047 0.000 0.985 150 E CA 1.358 57.728 56.400 -0.050 0.000 0.801 150 E CB -0.083 29.592 29.700 -0.042 0.000 0.750 150 E HN 0.275 nan 8.360 nan 0.000 0.452 151 K N 0.281 120.653 120.400 -0.047 0.000 2.211 151 K HA -0.123 4.199 4.320 0.003 0.000 0.204 151 K C 1.804 178.368 176.600 -0.061 0.000 1.047 151 K CA 1.356 57.615 56.287 -0.046 0.000 0.935 151 K CB -0.076 32.401 32.500 -0.039 0.000 0.728 151 K HN 0.156 nan 8.250 nan 0.000 0.452 152 A N 0.721 123.499 122.820 -0.070 0.000 1.984 152 A HA -0.016 4.306 4.320 0.003 0.000 0.214 152 A C 1.597 179.135 177.584 -0.076 0.000 1.173 152 A CA 0.757 52.744 52.037 -0.084 0.000 0.673 152 A CB -0.149 18.794 19.000 -0.095 0.000 0.830 152 A HN 0.366 nan 8.150 nan 0.000 0.453 153 E N 0.406 120.567 120.200 -0.065 0.000 2.347 153 E HA -0.112 4.240 4.350 0.003 0.000 0.196 153 E C 1.160 177.731 176.600 -0.048 0.000 1.008 153 E CA 0.737 57.104 56.400 -0.056 0.000 0.852 153 E CB -0.119 29.551 29.700 -0.050 0.000 0.783 153 E HN 0.571 nan 8.360 nan 0.000 0.505 154 K N -0.168 120.203 120.400 -0.047 0.000 2.487 154 K HA 0.053 4.375 4.320 0.003 0.000 0.192 154 K C 0.972 177.544 176.600 -0.046 0.000 1.027 154 K CA 0.461 56.724 56.287 -0.040 0.000 1.054 154 K CB 0.478 32.958 32.500 -0.035 0.000 0.824 154 K HN 0.188 nan 8.250 nan 0.000 0.510 155 G N 1.968 110.733 108.800 -0.060 0.000 2.137 155 G HA2 -0.269 3.693 3.960 0.003 0.000 0.237 155 G HA3 -0.269 3.693 3.960 0.003 0.000 0.237 155 G C 0.203 175.051 174.900 -0.087 0.000 1.002 155 G CA 0.251 45.310 45.100 -0.070 0.000 0.702 155 G HN 0.478 nan 8.290 nan 0.000 0.515 156 E N -1.035 119.110 120.200 -0.091 0.000 2.498 156 E HA 0.321 4.673 4.350 0.003 0.000 0.203 156 E C 0.475 176.990 176.600 -0.143 0.000 1.013 156 E CA -0.045 56.296 56.400 -0.097 0.000 0.927 156 E CB 1.338 31.002 29.700 -0.060 0.000 1.012 156 E HN 0.332 nan 8.360 nan 0.000 0.482 157 V N 2.039 121.849 119.914 -0.174 0.000 2.427 157 V HA 0.296 4.418 4.120 0.003 0.000 0.286 157 V C -0.189 175.676 176.094 -0.382 0.000 1.034 157 V CA -0.349 61.811 62.300 -0.233 0.000 0.893 157 V CB 1.413 33.141 31.823 -0.159 0.000 0.982 157 V HN 0.177 nan 8.190 nan 0.000 0.452 158 M N 5.490 124.679 119.600 -0.686 0.000 2.180 158 M HA 0.461 4.943 4.480 0.003 0.000 0.350 158 M C -0.773 174.936 176.300 -0.986 0.000 1.125 158 M CA -0.362 54.303 55.300 -1.059 0.000 1.031 158 M CB 1.402 32.849 32.600 -1.922 0.000 1.623 158 M HN 0.685 nan 8.290 nan 0.000 0.451 159 F N 2.626 122.212 119.950 -0.608 0.000 2.399 159 F HA 0.841 5.370 4.527 0.003 0.000 0.334 159 F C -0.057 175.621 175.800 -0.204 0.000 1.097 159 F CA -0.240 57.533 58.000 -0.378 0.000 1.076 159 F CB 1.231 40.103 39.000 -0.213 0.000 1.162 159 F HN 0.522 nan 8.300 nan 0.000 0.495 160 G N 2.504 110.760 108.800 -0.908 0.000 2.667 160 G HA2 0.443 4.405 3.960 0.003 0.000 0.294 160 G HA3 0.443 4.405 3.960 0.003 0.000 0.294 160 G C -1.007 173.600 174.900 -0.488 0.000 1.467 160 G CA -0.378 44.275 45.100 -0.745 0.000 0.852 160 G HN 0.901 nan 8.290 nan 0.000 0.521 161 T N -1.465 112.858 114.554 -0.385 0.000 2.667 161 T HA 0.264 4.616 4.350 0.003 0.000 0.305 161 T C 1.674 176.409 174.700 0.059 0.000 1.022 161 T CA 0.239 62.297 62.100 -0.070 0.000 0.995 161 T CB 0.944 69.806 68.868 -0.011 0.000 1.026 161 T HN 0.614 nan 8.240 nan 0.000 0.527 162 V N 1.960 121.932 119.914 0.098 0.000 2.490 162 V HA -0.165 3.957 4.120 0.003 0.000 0.250 162 V C 2.734 178.916 176.094 0.146 0.000 1.061 162 V CA 2.083 64.475 62.300 0.154 0.000 1.064 162 V CB -1.175 30.745 31.823 0.162 0.000 0.670 162 V HN 1.033 nan 8.190 nan 0.000 0.461 163 D N 0.035 120.479 120.400 0.073 0.000 2.104 163 D HA -0.218 4.424 4.640 0.003 0.000 0.194 163 D C 1.936 178.240 176.300 0.006 0.000 0.994 163 D CA 2.134 56.147 54.000 0.022 0.000 0.830 163 D CB -0.839 39.942 40.800 -0.032 0.000 0.959 163 D HN 0.403 nan 8.370 nan 0.000 0.452 164 T N 0.241 114.816 114.554 0.035 0.000 2.746 164 T HA -0.119 4.233 4.350 0.003 0.000 0.267 164 T C 1.516 176.310 174.700 0.158 0.000 1.039 164 T CA 1.190 63.355 62.100 0.108 0.000 1.142 164 T CB -0.653 68.320 68.868 0.174 0.000 0.866 164 T HN 0.190 nan 8.240 nan 0.000 0.444 165 F N 2.060 121.928 119.950 -0.137 0.000 2.043 165 F HA -0.106 4.423 4.527 0.003 0.000 0.297 165 F C 1.955 177.520 175.800 -0.392 0.000 1.121 165 F CA 1.271 58.897 58.000 -0.624 0.000 1.199 165 F CB -0.747 37.909 39.000 -0.572 0.000 0.968 165 F HN 0.053 nan 8.300 nan 0.000 0.478 166 L N -0.029 120.994 121.223 -0.334 0.000 2.012 166 L HA -0.253 4.089 4.340 0.003 0.000 0.210 166 L C 2.589 179.315 176.870 -0.239 0.000 1.073 166 L CA 1.727 56.380 54.840 -0.312 0.000 0.748 166 L CB -0.827 41.236 42.059 0.007 0.000 0.891 166 L HN 0.224 nan 8.230 nan 0.000 0.431 167 I N -1.508 118.989 120.570 -0.121 0.000 2.226 167 I HA -0.343 3.828 4.170 0.003 0.000 0.245 167 I C 2.572 178.641 176.117 -0.081 0.000 1.100 167 I CA 1.347 62.603 61.300 -0.073 0.000 1.374 167 I CB -0.389 37.563 38.000 -0.080 0.000 1.057 167 I HN 0.160 nan 8.210 nan 0.000 0.413 168 Y N 1.940 122.131 120.300 -0.182 0.000 2.081 168 Y HA -0.271 4.281 4.550 0.003 0.000 0.280 168 Y C 2.724 178.420 175.900 -0.339 0.000 1.163 168 Y CA 1.722 59.726 58.100 -0.161 0.000 1.135 168 Y CB -0.206 38.232 38.460 -0.036 0.000 0.970 168 Y HN -0.019 nan 8.280 nan 0.000 0.498 169 R N -0.936 119.184 120.500 -0.632 0.000 2.148 169 R HA -0.108 4.234 4.340 0.003 0.000 0.227 169 R C 1.805 177.780 176.300 -0.541 0.000 1.103 169 R CA 0.930 56.516 56.100 -0.857 0.000 0.983 169 R CB -0.287 29.038 30.300 -1.624 0.000 0.874 169 R HN 0.318 nan 8.270 nan 0.000 0.451 170 L N -0.763 120.281 121.223 -0.299 0.000 2.270 170 L HA 0.006 4.347 4.340 0.003 0.000 0.210 170 L C 1.670 178.485 176.870 -0.091 0.000 1.104 170 L CA 1.744 56.542 54.840 -0.070 0.000 0.804 170 L CB -0.227 41.843 42.059 0.019 0.000 0.937 170 L HN 0.045 nan 8.230 nan 0.000 0.450 171 T N -2.609 111.851 114.554 -0.157 0.000 3.028 171 T HA 0.257 4.608 4.350 0.003 0.000 0.262 171 T C 1.153 175.763 174.700 -0.150 0.000 0.916 171 T CA 0.567 62.612 62.100 -0.092 0.000 0.873 171 T CB 0.522 69.374 68.868 -0.027 0.000 1.232 171 T HN 0.304 nan 8.240 nan 0.000 0.529 172 G N 2.254 110.839 108.800 -0.359 0.000 2.196 172 G HA2 -0.222 3.740 3.960 0.003 0.000 0.268 172 G HA3 -0.222 3.740 3.960 0.003 0.000 0.268 172 G C -0.097 174.732 174.900 -0.119 0.000 0.975 172 G CA 0.424 45.219 45.100 -0.508 0.000 0.648 172 G HN 0.483 nan 8.290 nan 0.000 0.538 173 E N -0.139 120.085 120.200 0.039 0.000 2.313 173 E HA 0.412 4.764 4.350 0.003 0.000 0.272 173 E C -0.350 176.486 176.600 0.393 0.000 1.038 173 E CA -0.620 55.901 56.400 0.201 0.000 0.863 173 E CB 1.128 30.910 29.700 0.136 0.000 1.060 173 E HN 0.367 nan 8.360 nan 0.000 0.402 174 H N 1.811 121.037 119.070 0.259 0.000 2.572 174 H HA 0.368 4.926 4.556 0.003 0.000 0.248 174 H C -1.019 174.368 175.328 0.099 0.000 1.397 174 H CA -0.621 55.557 56.048 0.216 0.000 1.319 174 H CB -0.455 29.388 29.762 0.136 0.000 1.452 174 H HN 0.226 nan 8.280 nan 0.000 0.535 175 V N 1.299 121.178 119.914 -0.058 0.000 3.078 175 V HA 0.790 4.912 4.120 0.003 0.000 0.311 175 V C -0.366 175.586 176.094 -0.237 0.000 1.138 175 V CA -0.695 61.499 62.300 -0.176 0.000 1.007 175 V CB 1.906 33.605 31.823 -0.206 0.000 1.045 175 V HN 0.552 nan 8.190 nan 0.000 0.432 176 T N 0.827 115.234 114.554 -0.245 0.000 2.865 176 T HA 0.484 4.836 4.350 0.003 0.000 0.294 176 T C -1.338 173.159 174.700 -0.338 0.000 1.119 176 T CA -0.116 61.825 62.100 -0.265 0.000 1.007 176 T CB 1.827 70.601 68.868 -0.156 0.000 1.225 176 T HN 1.261 nan 8.240 nan 0.000 0.515 177 D N 0.650 120.866 120.400 -0.307 0.000 2.466 177 D HA 0.174 4.816 4.640 0.003 0.000 0.262 177 D C 0.962 177.032 176.300 -0.382 0.000 1.177 177 D CA -0.384 53.426 54.000 -0.316 0.000 1.035 177 D CB 0.410 41.130 40.800 -0.134 0.000 1.105 177 D HN 0.694 nan 8.370 nan 0.000 0.551 178 Y N -0.277 119.894 120.300 -0.214 0.000 2.181 178 Y HA -0.249 4.303 4.550 0.003 0.000 0.288 178 Y C 3.011 178.718 175.900 -0.322 0.000 1.146 178 Y CA 1.696 59.594 58.100 -0.337 0.000 1.164 178 Y CB -0.178 38.171 38.460 -0.184 0.000 0.982 178 Y HN 0.466 nan 8.280 nan 0.000 0.515 179 S N 0.071 115.762 115.700 -0.014 0.000 2.368 179 S HA -0.234 4.238 4.470 0.003 0.000 0.225 179 S C 1.549 176.103 174.600 -0.077 0.000 1.030 179 S CA 1.760 59.942 58.200 -0.030 0.000 0.999 179 S CB -0.830 62.391 63.200 0.036 0.000 0.844 179 S HN 0.513 nan 8.310 nan 0.000 0.459 180 N N 1.973 120.610 118.700 -0.105 0.000 2.216 180 N HA 0.216 4.958 4.740 0.003 0.000 0.183 180 N C 1.980 177.421 175.510 -0.116 0.000 1.017 180 N CA 0.951 53.950 53.050 -0.085 0.000 0.861 180 N CB -0.432 38.011 38.487 -0.074 0.000 0.986 180 N HN 0.576 nan 8.380 nan 0.000 0.428 181 A N 0.618 123.263 122.820 -0.292 0.000 1.972 181 A HA -0.154 4.168 4.320 0.003 0.000 0.219 181 A C 2.193 179.592 177.584 -0.308 0.000 1.169 181 A CA 1.755 53.529 52.037 -0.437 0.000 0.635 181 A CB -0.774 17.514 19.000 -1.188 0.000 0.810 181 A HN 0.416 nan 8.150 nan 0.000 0.446 182 S N -0.313 115.232 115.700 -0.259 0.000 2.419 182 S HA -0.124 4.348 4.470 0.003 0.000 0.233 182 S C 1.713 176.309 174.600 -0.007 0.000 1.016 182 S CA 0.848 59.043 58.200 -0.008 0.000 0.974 182 S CB -0.373 62.845 63.200 0.030 0.000 0.786 182 S HN 0.525 nan 8.310 nan 0.000 0.492 183 R N 1.659 122.153 120.500 -0.010 0.000 2.316 183 R HA 0.048 4.390 4.340 0.003 0.000 0.202 183 R C 2.112 178.470 176.300 0.097 0.000 1.029 183 R CA 1.291 57.411 56.100 0.033 0.000 1.018 183 R CB -1.278 29.049 30.300 0.045 0.000 0.888 183 R HN 0.840 nan 8.270 nan 0.000 0.471 184 T N -2.946 111.682 114.554 0.123 0.000 3.054 184 T HA 0.028 4.379 4.350 0.003 0.000 0.259 184 T C 1.332 176.075 174.700 0.071 0.000 1.092 184 T CA 0.458 62.675 62.100 0.196 0.000 1.121 184 T CB -0.027 69.076 68.868 0.391 0.000 0.912 184 T HN 0.236 nan 8.240 nan 0.000 0.489 185 M N -0.197 119.400 119.600 -0.004 0.000 2.751 185 M HA -0.159 4.323 4.480 0.003 0.000 0.199 185 M C -0.370 175.927 176.300 -0.004 0.000 0.550 185 M CA 0.706 55.956 55.300 -0.085 0.000 0.640 185 M CB -1.451 31.058 32.600 -0.152 0.000 2.351 185 M HN 0.417 nan 8.290 nan 0.000 0.613 186 L N -0.991 120.326 121.223 0.157 0.000 3.086 186 L HA 0.371 4.713 4.340 0.003 0.000 0.274 186 L C 0.018 177.174 176.870 0.476 0.000 1.184 186 L CA -0.265 54.737 54.840 0.269 0.000 1.002 186 L CB 0.630 42.828 42.059 0.230 0.000 1.383 186 L HN 0.388 nan 8.230 nan 0.000 0.582 187 F N 1.027 121.082 119.950 0.174 0.000 2.444 187 F HA 0.368 4.896 4.527 0.003 0.000 0.342 187 F C 0.380 176.166 175.800 -0.024 0.000 1.121 187 F CA -0.798 57.203 58.000 0.001 0.000 0.997 187 F CB 1.096 39.945 39.000 -0.251 0.000 1.130 187 F HN -0.149 nan 8.300 nan 0.000 0.454 188 N N 5.993 124.409 118.700 -0.472 0.000 2.416 188 N HA 0.131 4.873 4.740 0.003 0.000 0.265 188 N C 1.316 176.501 175.510 -0.542 0.000 1.195 188 N CA -0.070 52.741 53.050 -0.400 0.000 0.943 188 N CB 0.490 38.777 38.487 -0.334 0.000 1.115 188 N HN 0.711 nan 8.380 nan 0.000 0.481 189 I N 0.921 121.411 120.570 -0.134 0.000 3.251 189 I HA 0.018 4.190 4.170 0.003 0.000 0.277 189 I C 1.086 177.250 176.117 0.078 0.000 1.268 189 I CA 0.502 61.855 61.300 0.089 0.000 1.449 189 I CB 0.101 38.259 38.000 0.264 0.000 1.083 189 I HN 0.361 nan 8.210 nan 0.000 0.464 190 K N 1.719 122.090 120.400 -0.047 0.000 2.168 190 K HA 0.081 4.403 4.320 0.003 0.000 0.201 190 K C 1.777 178.337 176.600 -0.067 0.000 1.049 190 K CA 0.704 56.966 56.287 -0.041 0.000 0.974 190 K CB 0.062 32.526 32.500 -0.059 0.000 0.792 190 K HN 0.232 nan 8.250 nan 0.000 0.463 191 K N 0.702 121.020 120.400 -0.136 0.000 2.365 191 K HA 0.158 4.480 4.320 0.003 0.000 0.197 191 K C 0.213 176.702 176.600 -0.185 0.000 1.042 191 K CA 0.156 56.360 56.287 -0.139 0.000 0.987 191 K CB 0.097 32.508 32.500 -0.149 0.000 0.779 191 K HN 0.022 nan 8.250 nan 0.000 0.484 192 L N 1.543 122.578 121.223 -0.315 0.000 3.598 192 L HA -0.256 4.086 4.340 0.003 0.000 0.422 192 L C -0.725 175.933 176.870 -0.354 0.000 1.262 192 L CA 0.143 54.813 54.840 -0.284 0.000 0.889 192 L CB -1.603 40.419 42.059 -0.063 0.000 1.857 192 L HN 0.255 nan 8.230 nan 0.000 0.858 193 D N -1.580 118.310 120.400 -0.850 0.000 2.609 193 D HA 0.417 5.059 4.640 0.003 0.000 0.239 193 D C -0.442 175.463 176.300 -0.658 0.000 1.229 193 D CA -0.429 53.254 54.000 -0.527 0.000 0.808 193 D CB 0.856 41.567 40.800 -0.149 0.000 1.448 193 D HN 0.059 nan 8.370 nan 0.000 0.433 194 W N 1.199 122.523 121.300 0.040 0.000 2.345 194 W HA 0.130 4.792 4.660 0.003 0.000 0.346 194 W C 0.891 177.387 176.519 -0.039 0.000 1.243 194 W CA 0.207 57.603 57.345 0.086 0.000 1.327 194 W CB 0.305 29.842 29.460 0.129 0.000 1.187 194 W HN 0.123 nan 8.180 nan 0.000 0.588 195 D N 1.676 122.231 120.400 0.257 0.000 2.502 195 D HA 0.051 4.693 4.640 0.003 0.000 0.249 195 D C 0.054 176.421 176.300 0.112 0.000 1.092 195 D CA -0.397 53.667 54.000 0.106 0.000 0.839 195 D CB 1.565 42.393 40.800 0.046 0.000 1.264 195 D HN 0.319 nan 8.370 nan 0.000 0.511 196 D N 2.606 123.048 120.400 0.069 0.000 2.123 196 D HA -0.124 4.518 4.640 0.003 0.000 0.200 196 D C 1.456 177.776 176.300 0.032 0.000 0.976 196 D CA 1.049 55.078 54.000 0.049 0.000 0.831 196 D CB 0.401 41.220 40.800 0.033 0.000 0.974 196 D HN 0.630 nan 8.370 nan 0.000 0.469 197 E N 0.264 120.480 120.200 0.027 0.000 2.153 197 E HA -0.137 4.215 4.350 0.003 0.000 0.194 197 E C 1.865 178.472 176.600 0.011 0.000 0.988 197 E CA 0.473 56.881 56.400 0.013 0.000 0.811 197 E CB 0.093 29.802 29.700 0.017 0.000 0.746 197 E HN 0.173 nan 8.360 nan 0.000 0.466 198 L N 0.423 121.683 121.223 0.062 0.000 2.131 198 L HA -0.093 4.249 4.340 0.003 0.000 0.206 198 L C 2.225 179.186 176.870 0.152 0.000 1.087 198 L CA 1.001 55.921 54.840 0.134 0.000 0.767 198 L CB -0.965 41.208 42.059 0.189 0.000 0.917 198 L HN 0.162 nan 8.230 nan 0.000 0.441 199 L N -0.065 121.211 121.223 0.089 0.000 2.042 199 L HA -0.208 4.134 4.340 0.003 0.000 0.210 199 L C 2.611 179.487 176.870 0.010 0.000 1.076 199 L CA 1.518 56.381 54.840 0.038 0.000 0.749 199 L CB -1.027 41.039 42.059 0.011 0.000 0.893 199 L HN 0.412 nan 8.230 nan 0.000 0.432 200 E N -0.679 119.515 120.200 -0.010 0.000 2.031 200 E HA -0.222 4.129 4.350 0.003 0.000 0.193 200 E C 2.255 178.794 176.600 -0.102 0.000 0.994 200 E CA 0.803 57.175 56.400 -0.046 0.000 0.800 200 E CB -0.113 29.562 29.700 -0.041 0.000 0.752 200 E HN 0.288 nan 8.360 nan 0.000 0.447 201 L N 0.287 121.413 121.223 -0.162 0.000 2.042 201 L HA -0.168 4.174 4.340 0.003 0.000 0.210 201 L C 1.593 178.146 176.870 -0.528 0.000 1.076 201 L CA 1.779 56.374 54.840 -0.408 0.000 0.749 201 L CB -0.553 41.158 42.059 -0.581 0.000 0.893 201 L HN 0.230 nan 8.230 nan 0.000 0.432 202 F N -0.082 119.788 119.950 -0.134 0.000 2.765 202 F HA 0.079 4.608 4.527 0.003 0.000 0.302 202 F C 0.530 176.266 175.800 -0.107 0.000 1.111 202 F CA 0.060 57.993 58.000 -0.112 0.000 1.359 202 F CB 0.009 38.947 39.000 -0.103 0.000 1.097 202 F HN 0.138 nan 8.300 nan 0.000 0.577 203 D N 1.709 122.110 120.400 0.001 0.000 2.848 203 D HA -0.213 4.429 4.640 0.003 0.000 0.245 203 D C -0.612 175.666 176.300 -0.038 0.000 1.122 203 D CA 0.507 54.487 54.000 -0.032 0.000 0.769 203 D CB -1.155 39.619 40.800 -0.044 0.000 1.025 203 D HN 0.256 nan 8.370 nan 0.000 0.423 204 I N 1.820 122.360 120.570 -0.050 0.000 2.439 204 I HA 0.303 4.474 4.170 0.003 0.000 0.283 204 I C -2.021 174.023 176.117 -0.121 0.000 1.023 204 I CA -1.923 59.314 61.300 -0.104 0.000 1.100 204 I CB 1.943 39.851 38.000 -0.154 0.000 1.238 204 I HN -0.103 nan 8.210 nan 0.000 0.445 205 P HA 0.043 nan 4.420 nan 0.000 0.267 205 P C 0.674 177.891 177.300 -0.138 0.000 1.209 205 P CA -0.205 62.831 63.100 -0.108 0.000 0.763 205 P CB 0.478 32.119 31.700 -0.098 0.000 0.816 206 E N 1.903 122.030 120.200 -0.122 0.000 2.187 206 E HA -0.241 4.111 4.350 0.003 0.000 0.199 206 E C 1.069 177.581 176.600 -0.146 0.000 1.004 206 E CA 1.737 58.047 56.400 -0.149 0.000 0.813 206 E CB -0.789 28.857 29.700 -0.091 0.000 0.736 206 E HN 0.412 nan 8.360 nan 0.000 0.468 207 S N 0.751 116.389 115.700 -0.103 0.000 2.462 207 S HA -0.125 4.347 4.470 0.003 0.000 0.243 207 S C 1.935 176.474 174.600 -0.101 0.000 1.003 207 S CA 1.065 59.214 58.200 -0.085 0.000 0.970 207 S CB -0.281 62.874 63.200 -0.075 0.000 0.762 207 S HN 0.182 nan 8.310 nan 0.000 0.510 208 V N 1.028 120.862 119.914 -0.134 0.000 2.871 208 V HA 0.145 4.267 4.120 0.003 0.000 0.256 208 V C 0.849 176.939 176.094 -0.007 0.000 1.082 208 V CA 0.765 62.996 62.300 -0.114 0.000 1.105 208 V CB -0.603 31.128 31.823 -0.153 0.000 0.713 208 V HN 0.452 nan 8.190 nan 0.000 0.473 209 L N 2.432 123.573 121.223 -0.136 0.000 2.350 209 L HA 0.352 4.694 4.340 0.003 0.000 0.275 209 L C -1.964 174.813 176.870 -0.155 0.000 1.099 209 L CA -1.621 53.050 54.840 -0.282 0.000 0.808 209 L CB 0.515 41.988 42.059 -0.977 0.000 1.149 209 L HN 0.054 nan 8.230 nan 0.000 0.442 210 P HA 0.108 nan 4.420 nan 0.000 0.277 210 P C -0.892 176.442 177.300 0.057 0.000 1.271 210 P CA -0.639 62.133 63.100 -0.548 0.000 0.795 210 P CB 0.713 32.000 31.700 -0.689 0.000 1.101 211 E N -0.113 120.099 120.200 0.020 0.000 2.290 211 E HA 0.216 4.568 4.350 0.003 0.000 0.277 211 E C -0.686 175.941 176.600 0.045 0.000 1.035 211 E CA -0.540 55.933 56.400 0.122 0.000 0.873 211 E CB 0.613 30.355 29.700 0.072 0.000 1.029 211 E HN 0.110 nan 8.360 nan 0.000 0.419 212 V N 6.422 126.355 119.914 0.032 0.000 2.406 212 V HA 0.285 4.407 4.120 0.003 0.000 0.272 212 V C 0.540 176.459 176.094 -0.292 0.000 1.043 212 V CA -0.204 61.965 62.300 -0.218 0.000 0.915 212 V CB 0.791 32.403 31.823 -0.351 0.000 0.988 212 V HN 0.612 nan 8.190 nan 0.000 0.466 213 R N 2.686 122.951 120.500 -0.391 0.000 2.960 213 R HA 0.562 4.904 4.340 0.003 0.000 0.249 213 R C -0.262 175.713 176.300 -0.542 0.000 1.192 213 R CA -0.955 54.959 56.100 -0.310 0.000 1.035 213 R CB 1.735 32.048 30.300 0.021 0.000 1.234 213 R HN 0.671 nan 8.270 nan 0.000 0.493 214 E N 0.161 120.226 120.200 -0.225 0.000 2.397 214 E HA 0.073 4.425 4.350 0.003 0.000 0.254 214 E C 0.475 177.109 176.600 0.057 0.000 1.231 214 E CA -0.040 56.322 56.400 -0.064 0.000 0.954 214 E CB 0.558 30.309 29.700 0.085 0.000 1.024 214 E HN 0.439 nan 8.360 nan 0.000 0.481 215 S N -0.150 115.604 115.700 0.089 0.000 2.503 215 S HA -0.015 4.457 4.470 0.003 0.000 0.217 215 S C 0.745 175.345 174.600 0.000 0.000 0.999 215 S CA -0.001 58.246 58.200 0.077 0.000 0.914 215 S CB 0.426 63.660 63.200 0.056 0.000 0.782 215 S HN 0.292 nan 8.310 nan 0.000 0.520 216 S N 1.597 117.268 115.700 -0.048 0.000 2.653 216 S HA 0.477 4.949 4.470 0.003 0.000 0.272 216 S C -1.006 173.497 174.600 -0.161 0.000 1.221 216 S CA -0.531 57.601 58.200 -0.113 0.000 1.149 216 S CB 0.341 63.480 63.200 -0.102 0.000 1.029 216 S HN 0.411 nan 8.310 nan 0.000 0.481 217 E N 3.289 123.272 120.200 -0.362 0.000 2.388 217 E HA 0.244 4.595 4.350 0.003 0.000 0.289 217 E C -1.357 174.754 176.600 -0.815 0.000 0.944 217 E CA -0.654 55.473 56.400 -0.455 0.000 0.792 217 E CB 1.381 30.871 29.700 -0.349 0.000 1.239 217 E HN 0.348 nan 8.360 nan 0.000 0.412 218 V N 5.969 125.588 119.914 -0.491 0.000 2.441 218 V HA -0.089 4.033 4.120 0.003 0.000 0.279 218 V C 0.318 176.134 176.094 -0.463 0.000 0.990 218 V CA 0.870 62.887 62.300 -0.471 0.000 1.116 218 V CB -0.687 30.963 31.823 -0.287 0.000 0.977 218 V HN 0.664 nan 8.190 nan 0.000 0.470 219 Y N 3.504 123.708 120.300 -0.159 0.000 2.397 219 Y HA 0.441 4.993 4.550 0.003 0.000 0.292 219 Y C 1.497 177.330 175.900 -0.111 0.000 1.115 219 Y CA 0.693 58.729 58.100 -0.107 0.000 1.208 219 Y CB 0.026 38.440 38.460 -0.076 0.000 1.046 219 Y HN 0.733 nan 8.280 nan 0.000 0.552 220 G N -2.228 106.508 108.800 -0.105 0.000 2.322 220 G HA2 0.392 4.354 3.960 0.003 0.000 0.295 220 G HA3 0.392 4.354 3.960 0.003 0.000 0.295 220 G C -2.255 172.432 174.900 -0.355 0.000 1.369 220 G CA -1.034 44.012 45.100 -0.091 0.000 0.821 220 G HN -0.135 nan 8.290 nan 0.000 0.536 221 Y N -0.110 120.205 120.300 0.025 0.000 2.524 221 Y HA 0.643 5.195 4.550 0.003 0.000 0.344 221 Y C 1.051 176.953 175.900 0.003 0.000 1.012 221 Y CA -0.247 57.861 58.100 0.013 0.000 1.068 221 Y CB 2.363 40.826 38.460 0.005 0.000 1.249 221 Y HN 0.724 nan 8.280 nan 0.000 0.468 222 T N -0.207 114.444 114.554 0.161 0.000 2.913 222 T HA 0.275 4.627 4.350 0.003 0.000 0.297 222 T C -0.126 174.619 174.700 0.076 0.000 1.029 222 T CA -1.127 61.025 62.100 0.086 0.000 1.104 222 T CB 0.630 69.540 68.868 0.070 0.000 0.964 222 T HN 0.245 nan 8.240 nan 0.000 0.532 223 K N 2.004 122.426 120.400 0.037 0.000 2.448 223 K HA 0.062 4.384 4.320 0.003 0.000 0.278 223 K C 1.269 177.883 176.600 0.023 0.000 1.009 223 K CA 0.006 56.305 56.287 0.020 0.000 0.995 223 K CB 0.925 33.424 32.500 -0.001 0.000 0.917 223 K HN 0.793 nan 8.250 nan 0.000 0.481 224 K N 2.329 122.737 120.400 0.015 0.000 2.152 224 K HA -0.213 4.109 4.320 0.003 0.000 0.206 224 K C 0.866 177.471 176.600 0.008 0.000 1.048 224 K CA 1.551 57.844 56.287 0.010 0.000 0.933 224 K CB 0.271 32.770 32.500 -0.000 0.000 0.721 224 K HN 0.394 nan 8.250 nan 0.000 0.447 225 E N 0.985 121.188 120.200 0.006 0.000 2.007 225 E HA -0.235 4.117 4.350 0.003 0.000 0.203 225 E C 1.812 178.419 176.600 0.011 0.000 1.020 225 E CA 1.307 57.711 56.400 0.007 0.000 0.845 225 E CB -0.544 29.160 29.700 0.006 0.000 0.779 225 E HN 0.101 nan 8.360 nan 0.000 0.466 226 L N -0.763 120.474 121.223 0.023 0.000 2.056 226 L HA -0.268 4.074 4.340 0.003 0.000 0.237 226 L C 1.741 178.616 176.870 0.009 0.000 1.106 226 L CA 1.823 56.683 54.840 0.033 0.000 0.829 226 L CB -0.374 41.721 42.059 0.060 0.000 0.924 226 L HN 0.212 nan 8.230 nan 0.000 0.447 227 L N -2.258 118.970 121.223 0.008 0.000 2.966 227 L HA 0.362 4.704 4.340 0.003 0.000 0.262 227 L C 1.381 178.249 176.870 -0.003 0.000 1.165 227 L CA 0.914 55.751 54.840 -0.006 0.000 0.978 227 L CB 0.133 42.191 42.059 -0.002 0.000 1.337 227 L HN 0.446 nan 8.230 nan 0.000 0.563 228 G N -0.484 108.318 108.800 0.002 0.000 2.195 228 G HA2 -0.112 3.850 3.960 0.003 0.000 0.246 228 G HA3 -0.112 3.850 3.960 0.003 0.000 0.246 228 G C 0.438 175.342 174.900 0.005 0.000 0.984 228 G CA 0.403 45.504 45.100 0.001 0.000 0.633 228 G HN 0.703 nan 8.290 nan 0.000 0.525 229 A N -0.677 122.151 122.820 0.014 0.000 2.486 229 A HA 0.857 5.179 4.320 0.003 0.000 0.289 229 A C -0.510 177.096 177.584 0.036 0.000 1.176 229 A CA -0.141 51.908 52.037 0.021 0.000 0.757 229 A CB 1.204 20.219 19.000 0.025 0.000 1.337 229 A HN 0.332 nan 8.150 nan 0.000 0.423 230 E N 0.640 120.865 120.200 0.042 0.000 2.103 230 E HA 0.491 4.843 4.350 0.003 0.000 0.254 230 E C -1.359 175.336 176.600 0.158 0.000 0.940 230 E CA -0.018 56.426 56.400 0.074 0.000 0.771 230 E CB 0.472 30.166 29.700 -0.011 0.000 1.153 230 E HN 0.473 nan 8.360 nan 0.000 0.428 231 I N 5.564 126.245 120.570 0.185 0.000 2.377 231 I HA 0.311 4.483 4.170 0.003 0.000 0.293 231 I C -2.090 174.133 176.117 0.177 0.000 0.987 231 I CA -2.559 58.840 61.300 0.164 0.000 1.185 231 I CB 1.437 39.485 38.000 0.079 0.000 1.341 231 I HN 0.289 nan 8.210 nan 0.000 0.455 232 P HA 0.059 nan 4.420 nan 0.000 0.271 232 P C -0.549 176.652 177.300 -0.166 0.000 1.226 232 P CA -0.109 62.837 63.100 -0.257 0.000 0.765 232 P CB 0.735 32.327 31.700 -0.180 0.000 0.835 233 V N 3.344 123.142 119.914 -0.195 0.000 2.353 233 V HA 0.158 4.280 4.120 0.003 0.000 0.264 233 V C 1.270 177.300 176.094 -0.106 0.000 1.049 233 V CA 0.339 62.611 62.300 -0.048 0.000 0.896 233 V CB 0.121 31.977 31.823 0.056 0.000 1.025 233 V HN 0.706 nan 8.190 nan 0.000 0.475 234 S N 2.003 117.630 115.700 -0.122 0.000 2.728 234 S HA 0.348 4.820 4.470 0.003 0.000 0.257 234 S C 0.729 175.209 174.600 -0.201 0.000 1.060 234 S CA 0.212 58.230 58.200 -0.304 0.000 1.126 234 S CB 0.927 64.003 63.200 -0.207 0.000 1.099 234 S HN 0.868 nan 8.310 nan 0.000 0.617 235 G N 1.143 109.954 108.800 0.018 0.000 2.461 235 G HA2 0.592 4.554 3.960 0.003 0.000 0.323 235 G HA3 0.592 4.554 3.960 0.003 0.000 0.323 235 G C -2.055 172.968 174.900 0.205 0.000 1.229 235 G CA -0.354 44.792 45.100 0.078 0.000 0.941 235 G HN 0.140 nan 8.290 nan 0.000 0.477 236 D N 0.146 120.654 120.400 0.180 0.000 2.966 236 D HA 0.653 5.295 4.640 0.003 0.000 0.222 236 D C -0.476 175.840 176.300 0.028 0.000 1.292 236 D CA -0.153 53.903 54.000 0.093 0.000 0.907 236 D CB 1.696 42.493 40.800 -0.004 0.000 1.621 236 D HN 0.747 nan 8.370 nan 0.000 0.557 237 A N 1.927 124.756 122.820 0.015 0.000 2.609 237 A HA 0.817 5.139 4.320 0.003 0.000 0.291 237 A C 0.259 177.857 177.584 0.023 0.000 1.096 237 A CA -0.484 51.566 52.037 0.023 0.000 0.684 237 A CB 1.023 20.059 19.000 0.060 0.000 1.282 237 A HN 0.745 nan 8.150 nan 0.000 0.412 238 G N 0.172 108.983 108.800 0.019 0.000 2.474 238 G HA2 0.313 4.275 3.960 0.003 0.000 0.233 238 G HA3 0.313 4.275 3.960 0.003 0.000 0.233 238 G C 0.476 175.383 174.900 0.012 0.000 1.278 238 G CA 0.663 45.765 45.100 0.002 0.000 0.861 238 G HN 0.914 nan 8.290 nan 0.000 0.567 239 D N 0.980 121.370 120.400 -0.016 0.000 2.104 239 D HA -0.194 4.448 4.640 0.003 0.000 0.194 239 D C 1.915 178.215 176.300 0.000 0.000 0.994 239 D CA 1.360 55.360 54.000 -0.000 0.000 0.830 239 D CB -0.200 40.594 40.800 -0.010 0.000 0.959 239 D HN 0.361 nan 8.370 nan 0.000 0.452 240 Q N 0.106 119.861 119.800 -0.074 0.000 2.119 240 Q HA -0.115 4.226 4.340 0.003 0.000 0.201 240 Q C 2.305 178.353 176.000 0.080 0.000 0.972 240 Q CA 1.336 57.115 55.803 -0.039 0.000 0.847 240 Q CB -0.470 28.167 28.738 -0.168 0.000 0.903 240 Q HN 0.663 nan 8.270 nan 0.000 0.433 241 Q N -0.197 119.664 119.800 0.102 0.000 2.224 241 Q HA 0.035 4.377 4.340 0.003 0.000 0.203 241 Q C 1.764 177.953 176.000 0.315 0.000 0.970 241 Q CA 1.376 57.316 55.803 0.227 0.000 0.865 241 Q CB -0.519 28.356 28.738 0.229 0.000 0.922 241 Q HN 0.275 nan 8.270 nan 0.000 0.445 242 A N 1.508 124.445 122.820 0.195 0.000 2.014 242 A HA 0.192 4.514 4.320 0.003 0.000 0.218 242 A C 2.403 180.108 177.584 0.202 0.000 1.163 242 A CA 1.372 53.517 52.037 0.181 0.000 0.652 242 A CB -0.529 18.528 19.000 0.095 0.000 0.808 242 A HN 0.439 nan 8.150 nan 0.000 0.449 243 A N -0.284 122.637 122.820 0.168 0.000 1.898 243 A HA -0.016 4.306 4.320 0.003 0.000 0.216 243 A C 2.045 179.732 177.584 0.172 0.000 1.181 243 A CA 1.596 53.725 52.037 0.153 0.000 0.620 243 A CB -0.618 18.462 19.000 0.134 0.000 0.819 243 A HN 0.547 nan 8.150 nan 0.000 0.442 244 L N -1.569 119.785 121.223 0.219 0.000 2.021 244 L HA -0.186 4.156 4.340 0.003 0.000 0.215 244 L C 2.193 179.207 176.870 0.240 0.000 1.074 244 L CA 2.282 57.275 54.840 0.254 0.000 0.760 244 L CB -0.784 41.496 42.059 0.369 0.000 0.889 244 L HN 0.444 nan 8.230 nan 0.000 0.433 245 F N -0.454 119.571 119.950 0.125 0.000 2.259 245 F HA 0.051 4.580 4.527 0.003 0.000 0.298 245 F C 2.131 177.929 175.800 -0.003 0.000 1.088 245 F CA 1.209 59.140 58.000 -0.115 0.000 1.358 245 F CB -0.372 38.459 39.000 -0.282 0.000 1.040 245 F HN 0.136 nan 8.300 nan 0.000 0.505 246 G N -1.179 107.738 108.800 0.195 0.000 2.712 246 G HA2 -0.089 3.873 3.960 0.003 0.000 0.212 246 G HA3 -0.089 3.873 3.960 0.003 0.000 0.212 246 G C 1.273 176.258 174.900 0.141 0.000 1.142 246 G CA 0.014 45.207 45.100 0.155 0.000 0.789 246 G HN 0.234 nan 8.290 nan 0.000 0.535 247 Q N -0.108 119.708 119.800 0.027 0.000 2.365 247 Q HA 0.314 4.655 4.340 0.003 0.000 0.203 247 Q C 1.509 177.198 176.000 -0.519 0.000 0.929 247 Q CA 0.435 56.216 55.803 -0.036 0.000 0.948 247 Q CB 0.288 29.011 28.738 -0.026 0.000 1.043 247 Q HN 0.514 nan 8.270 nan 0.000 0.505 248 A N 0.312 122.734 122.820 -0.664 0.000 2.832 248 A HA -0.225 4.097 4.320 0.003 0.000 0.280 248 A C 0.705 177.397 177.584 -1.486 0.000 1.464 248 A CA 0.815 52.021 52.037 -1.385 0.000 0.804 248 A CB -1.858 16.680 19.000 -0.769 0.000 1.020 248 A HN 0.371 nan 8.150 nan 0.000 0.563 249 A N -0.479 121.746 122.820 -0.993 0.000 3.078 249 A HA 0.662 4.984 4.320 0.003 0.000 0.279 249 A C 0.548 177.999 177.584 -0.223 0.000 1.594 249 A CA 0.147 51.882 52.037 -0.504 0.000 1.301 249 A CB -0.892 17.990 19.000 -0.197 0.000 1.162 249 A HN 0.826 nan 8.150 nan 0.000 0.585 250 F N 0.006 119.941 119.950 -0.025 0.000 2.698 250 F HA 0.109 4.638 4.527 0.003 0.000 0.295 250 F C 1.061 176.916 175.800 0.091 0.000 1.124 250 F CA 0.159 58.208 58.000 0.082 0.000 1.426 250 F CB 0.379 39.320 39.000 -0.100 0.000 1.120 250 F HN 0.392 nan 8.300 nan 0.000 0.583 251 E N 0.751 121.022 120.200 0.118 0.000 2.242 251 E HA 0.516 4.868 4.350 0.003 0.000 0.275 251 E C -0.189 176.430 176.600 0.032 0.000 1.002 251 E CA -0.835 55.607 56.400 0.070 0.000 0.841 251 E CB 1.487 31.196 29.700 0.014 0.000 1.109 251 E HN 0.084 nan 8.360 nan 0.000 0.394 252 A N 1.497 124.331 122.820 0.022 0.000 2.531 252 A HA 0.412 4.733 4.320 0.003 0.000 0.236 252 A C 1.246 178.817 177.584 -0.022 0.000 1.062 252 A CA 0.795 52.829 52.037 -0.005 0.000 0.760 252 A CB -0.419 18.576 19.000 -0.009 0.000 0.995 252 A HN 0.857 nan 8.150 nan 0.000 0.501 253 G N 0.638 109.419 108.800 -0.031 0.000 2.234 253 G HA2 -0.213 3.748 3.960 0.003 0.000 0.235 253 G HA3 -0.213 3.748 3.960 0.003 0.000 0.235 253 G C 0.324 175.195 174.900 -0.048 0.000 0.997 253 G CA 0.317 45.394 45.100 -0.037 0.000 0.623 253 G HN 0.760 nan 8.290 nan 0.000 0.514 254 M N 1.102 120.667 119.600 -0.059 0.000 2.233 254 M HA 0.540 5.022 4.480 0.003 0.000 0.350 254 M C -0.006 176.257 176.300 -0.062 0.000 1.176 254 M CA 0.046 55.294 55.300 -0.088 0.000 1.150 254 M CB 1.568 34.083 32.600 -0.142 0.000 1.530 254 M HN 0.002 nan 8.290 nan 0.000 0.459 255 V N 2.644 122.521 119.914 -0.061 0.000 2.789 255 V HA 0.635 4.757 4.120 0.003 0.000 0.311 255 V C -0.736 175.349 176.094 -0.015 0.000 1.073 255 V CA -0.915 61.369 62.300 -0.027 0.000 0.921 255 V CB 2.069 33.879 31.823 -0.023 0.000 1.009 255 V HN 0.904 nan 8.190 nan 0.000 0.426 256 K N 2.354 122.764 120.400 0.017 0.000 2.480 256 K HA 0.994 5.316 4.320 0.003 0.000 0.258 256 K C -1.066 175.563 176.600 0.049 0.000 0.990 256 K CA -0.612 55.703 56.287 0.046 0.000 0.857 256 K CB 2.401 34.940 32.500 0.065 0.000 1.384 256 K HN 0.987 nan 8.250 nan 0.000 0.446 257 A N 0.987 123.848 122.820 0.068 0.000 2.359 257 A HA 0.649 4.971 4.320 0.003 0.000 0.303 257 A C -1.049 176.554 177.584 0.031 0.000 1.066 257 A CA -0.720 51.304 52.037 -0.023 0.000 0.730 257 A CB 1.269 20.201 19.000 -0.115 0.000 1.211 257 A HN 0.661 nan 8.150 nan 0.000 0.439 258 T N 2.050 116.603 114.554 -0.001 0.000 2.824 258 T HA 0.558 4.910 4.350 0.003 0.000 0.280 258 T C -1.222 173.453 174.700 -0.042 0.000 0.995 258 T CA 0.191 62.353 62.100 0.102 0.000 1.009 258 T CB 0.430 69.403 68.868 0.175 0.000 0.955 258 T HN 0.384 nan 8.240 nan 0.000 0.452 259 Y N 1.295 121.666 120.300 0.119 0.000 2.334 259 Y HA 0.638 5.190 4.550 0.003 0.000 0.336 259 Y C 0.768 176.746 175.900 0.130 0.000 0.960 259 Y CA -0.479 57.675 58.100 0.091 0.000 1.164 259 Y CB 1.634 40.120 38.460 0.045 0.000 1.155 259 Y HN 0.906 nan 8.280 nan 0.000 0.478 260 G N 0.427 109.380 108.800 0.254 0.000 3.187 260 G HA2 0.145 4.107 3.960 0.003 0.000 0.175 260 G HA3 0.145 4.107 3.960 0.003 0.000 0.175 260 G C 0.695 175.739 174.900 0.241 0.000 1.112 260 G CA -0.134 45.120 45.100 0.256 0.000 0.821 260 G HN 0.350 nan 8.290 nan 0.000 0.636 261 T N 0.542 115.268 114.554 0.285 0.000 2.624 261 T HA 0.022 4.373 4.350 0.003 0.000 0.268 261 T C 1.314 176.187 174.700 0.289 0.000 1.041 261 T CA 1.954 64.237 62.100 0.304 0.000 1.159 261 T CB -0.627 68.490 68.868 0.415 0.000 0.863 261 T HN 0.757 nan 8.240 nan 0.000 0.434 262 G N -0.577 108.440 108.800 0.362 0.000 2.887 262 G HA2 0.609 4.571 3.960 0.003 0.000 0.277 262 G HA3 0.609 4.571 3.960 0.003 0.000 0.277 262 G C -1.119 173.680 174.900 -0.169 0.000 1.346 262 G CA -0.545 44.608 45.100 0.088 0.000 1.058 262 G HN 0.299 nan 8.290 nan 0.000 0.535 263 S N -1.346 113.940 115.700 -0.689 0.000 2.549 263 S HA 0.734 5.206 4.470 0.003 0.000 0.280 263 S C -1.665 172.321 174.600 -1.024 0.000 1.109 263 S CA -0.325 57.515 58.200 -0.599 0.000 0.905 263 S CB 1.469 64.350 63.200 -0.530 0.000 1.081 263 S HN 0.414 nan 8.310 nan 0.000 0.477 264 F N 1.357 121.210 119.950 -0.162 0.000 2.557 264 F HA 0.613 5.142 4.527 0.004 0.000 0.316 264 F C -0.731 175.014 175.800 -0.093 0.000 1.141 264 F CA -0.752 57.195 58.000 -0.089 0.000 0.922 264 F CB 1.052 40.032 39.000 -0.033 0.000 1.194 264 F HN 0.277 nan 8.300 nan 0.000 0.443 265 I N 4.314 124.917 120.570 0.055 0.000 2.433 265 I HA 0.524 4.696 4.170 0.003 0.000 0.292 265 I C -1.136 175.023 176.117 0.071 0.000 1.001 265 I CA -0.458 60.856 61.300 0.024 0.000 1.119 265 I CB 1.694 39.667 38.000 -0.045 0.000 1.289 265 I HN 0.352 nan 8.210 nan 0.000 0.438 266 L N 6.806 128.070 121.223 0.069 0.000 2.386 266 L HA 0.664 5.006 4.340 0.003 0.000 0.271 266 L C -0.647 176.243 176.870 0.033 0.000 0.993 266 L CA -0.659 54.220 54.840 0.064 0.000 0.819 266 L CB 2.132 44.240 42.059 0.081 0.000 1.294 266 L HN 0.251 nan 8.230 nan 0.000 0.414 267 V N 0.662 120.585 119.914 0.016 0.000 2.483 267 V HA 0.490 4.612 4.120 0.003 0.000 0.295 267 V C 0.036 176.114 176.094 -0.027 0.000 1.035 267 V CA -0.906 61.390 62.300 -0.007 0.000 0.896 267 V CB 1.506 33.321 31.823 -0.014 0.000 0.986 267 V HN 0.705 nan 8.190 nan 0.000 0.447 268 N N 3.061 121.737 118.700 -0.041 0.000 2.431 268 N HA 0.074 4.815 4.740 0.003 0.000 0.265 268 N C 1.038 176.512 175.510 -0.060 0.000 1.184 268 N CA 0.554 53.556 53.050 -0.080 0.000 0.943 268 N CB 1.508 39.969 38.487 -0.044 0.000 1.080 268 N HN 0.987 nan 8.380 nan 0.000 0.477 269 T N 0.296 114.814 114.554 -0.061 0.000 3.105 269 T HA 0.108 4.460 4.350 0.003 0.000 0.253 269 T C 0.700 175.385 174.700 -0.024 0.000 1.047 269 T CA 0.250 62.327 62.100 -0.038 0.000 0.944 269 T CB -0.023 68.820 68.868 -0.041 0.000 1.016 269 T HN 0.603 nan 8.240 nan 0.000 0.544 270 D N 2.367 122.744 120.400 -0.038 0.000 3.771 270 D HA -0.292 4.350 4.640 0.003 0.000 0.145 270 D C 0.663 176.986 176.300 0.039 0.000 0.892 270 D CA 1.951 55.942 54.000 -0.015 0.000 1.080 270 D CB -0.973 39.833 40.800 0.010 0.000 0.498 270 D HN 0.362 nan 8.370 nan 0.000 0.499 271 K N -0.314 120.114 120.400 0.045 0.000 2.487 271 K HA 0.163 4.485 4.320 0.003 0.000 0.192 271 K C 0.190 176.812 176.600 0.037 0.000 1.027 271 K CA 0.146 56.481 56.287 0.080 0.000 1.054 271 K CB -0.053 32.474 32.500 0.045 0.000 0.824 271 K HN 0.328 nan 8.250 nan 0.000 0.510 272 M N 1.365 120.955 119.600 -0.018 0.000 2.314 272 M HA 0.176 4.658 4.480 0.003 0.000 0.342 272 M C -0.314 175.831 176.300 -0.259 0.000 1.171 272 M CA -0.612 54.607 55.300 -0.135 0.000 1.098 272 M CB 1.890 34.412 32.600 -0.130 0.000 1.559 272 M HN -0.294 nan 8.290 nan 0.000 0.459 273 V N 4.844 124.499 119.914 -0.432 0.000 2.328 273 V HA 0.427 4.549 4.120 0.003 0.000 0.278 273 V C -0.092 175.620 176.094 -0.637 0.000 1.021 273 V CA -0.551 61.397 62.300 -0.587 0.000 0.838 273 V CB 0.965 32.386 31.823 -0.671 0.000 0.999 273 V HN 0.697 nan 8.190 nan 0.000 0.447 274 L N 4.967 125.905 121.223 -0.474 0.000 2.334 274 L HA 0.614 4.956 4.340 0.003 0.000 0.275 274 L C -0.950 175.695 176.870 -0.376 0.000 1.036 274 L CA -0.760 53.795 54.840 -0.475 0.000 0.807 274 L CB 1.738 43.669 42.059 -0.212 0.000 1.231 274 L HN 0.490 nan 8.230 nan 0.000 0.438 275 Y N 0.661 120.925 120.300 -0.060 0.000 2.387 275 Y HA 0.580 5.131 4.550 0.003 0.000 0.336 275 Y C 0.291 176.175 175.900 -0.026 0.000 1.067 275 Y CA -1.221 56.851 58.100 -0.048 0.000 1.114 275 Y CB 2.014 40.444 38.460 -0.051 0.000 1.208 275 Y HN 0.421 nan 8.280 nan 0.000 0.458 276 S N 1.125 116.929 115.700 0.174 0.000 2.592 276 S HA 0.279 4.751 4.470 0.003 0.000 0.275 276 S C -0.117 174.525 174.600 0.071 0.000 1.169 276 S CA -0.713 57.548 58.200 0.101 0.000 0.958 276 S CB 0.830 64.080 63.200 0.084 0.000 1.095 276 S HN 0.658 nan 8.310 nan 0.000 0.471 277 D N 3.397 123.829 120.400 0.053 0.000 2.149 277 D HA -0.067 4.575 4.640 0.003 0.000 0.198 277 D C 0.916 177.239 176.300 0.039 0.000 0.990 277 D CA 1.599 55.615 54.000 0.027 0.000 0.839 277 D CB -0.012 40.808 40.800 0.034 0.000 0.948 277 D HN 0.744 nan 8.370 nan 0.000 0.460 278 N N -1.182 117.580 118.700 0.102 0.000 2.177 278 N HA 0.222 4.964 4.740 0.003 0.000 0.218 278 N C -0.081 175.652 175.510 0.372 0.000 1.182 278 N CA -0.112 53.073 53.050 0.225 0.000 0.882 278 N CB 1.220 39.834 38.487 0.212 0.000 1.052 278 N HN 0.030 nan 8.380 nan 0.000 0.519 279 L N 0.182 121.539 121.223 0.224 0.000 2.235 279 L HA 0.571 4.913 4.340 0.003 0.000 0.260 279 L C -0.690 176.286 176.870 0.177 0.000 1.025 279 L CA -1.178 53.824 54.840 0.270 0.000 0.836 279 L CB 1.588 43.749 42.059 0.170 0.000 1.395 279 L HN -0.126 nan 8.230 nan 0.000 0.443 280 L N 0.480 121.834 121.223 0.218 0.000 2.264 280 L HA 0.375 4.717 4.340 0.003 0.000 0.289 280 L C -0.383 176.557 176.870 0.116 0.000 1.044 280 L CA -0.373 54.557 54.840 0.150 0.000 0.807 280 L CB 1.341 43.556 42.059 0.260 0.000 1.192 280 L HN 0.534 nan 8.230 nan 0.000 0.425 281 T N 1.872 116.474 114.554 0.080 0.000 2.729 281 T HA 0.401 4.753 4.350 0.003 0.000 0.296 281 T C 0.447 175.205 174.700 0.097 0.000 0.928 281 T CA -0.433 61.722 62.100 0.092 0.000 1.045 281 T CB 0.775 69.709 68.868 0.109 0.000 0.902 281 T HN 0.767 nan 8.240 nan 0.000 0.500 282 T N 0.656 115.281 114.554 0.117 0.000 2.724 282 T HA 0.734 5.086 4.350 0.003 0.000 0.274 282 T C -0.214 174.560 174.700 0.123 0.000 0.984 282 T CA -0.981 61.186 62.100 0.111 0.000 1.024 282 T CB 0.933 69.843 68.868 0.071 0.000 1.320 282 T HN 0.395 nan 8.240 nan 0.000 0.555 283 I N 1.206 121.783 120.570 0.011 0.000 2.359 283 I HA 0.497 4.669 4.170 0.003 0.000 0.294 283 I C 1.277 177.289 176.117 -0.174 0.000 0.987 283 I CA -1.034 60.161 61.300 -0.175 0.000 1.225 283 I CB 1.754 39.649 38.000 -0.176 0.000 1.366 283 I HN 0.948 nan 8.210 nan 0.000 0.466 284 A N 6.663 129.264 122.820 -0.364 0.000 1.843 284 A HA 0.106 4.428 4.320 0.003 0.000 0.213 284 A C -0.095 177.388 177.584 -0.169 0.000 1.202 284 A CA 1.043 52.799 52.037 -0.469 0.000 0.607 284 A CB -0.002 18.297 19.000 -1.168 0.000 0.847 284 A HN 0.846 nan 8.150 nan 0.000 0.445 285 W N -4.480 116.801 121.300 -0.033 0.000 3.064 285 W HA 0.544 5.206 4.660 0.004 0.000 0.328 285 W C -0.389 176.129 176.519 -0.002 0.000 1.210 285 W CA -0.926 56.410 57.345 -0.015 0.000 1.178 285 W CB 0.099 29.528 29.460 -0.051 0.000 1.416 285 W HN 0.381 nan 8.180 nan 0.000 0.568 286 G N 1.430 110.478 108.800 0.414 0.000 2.335 286 G HA2 0.686 4.648 3.960 0.003 0.000 0.316 286 G HA3 0.686 4.648 3.960 0.003 0.000 0.316 286 G C -2.140 172.950 174.900 0.317 0.000 1.129 286 G CA -0.888 44.449 45.100 0.395 0.000 0.899 286 G HN 1.097 nan 8.290 nan 0.000 0.448 287 L N 1.896 123.282 121.223 0.272 0.000 2.526 287 L HA 0.456 4.798 4.340 0.003 0.000 0.263 287 L C -0.232 176.716 176.870 0.131 0.000 0.943 287 L CA -0.617 54.325 54.840 0.171 0.000 0.859 287 L CB 1.729 43.871 42.059 0.139 0.000 1.313 287 L HN 0.583 nan 8.230 nan 0.000 0.406 288 N N 4.128 122.874 118.700 0.076 0.000 2.707 288 N HA -0.235 4.507 4.740 0.003 0.000 0.253 288 N C 1.004 176.555 175.510 0.067 0.000 0.998 288 N CA 1.485 54.569 53.050 0.057 0.000 0.751 288 N CB -1.109 37.403 38.487 0.041 0.000 0.920 288 N HN 1.389 nan 8.380 nan 0.000 0.539 289 G N -1.249 107.602 108.800 0.086 0.000 2.212 289 G HA2 -0.389 3.573 3.960 0.003 0.000 0.266 289 G HA3 -0.389 3.573 3.960 0.003 0.000 0.266 289 G C 0.200 175.140 174.900 0.067 0.000 0.978 289 G CA 0.823 45.972 45.100 0.081 0.000 0.632 289 G HN 0.607 nan 8.290 nan 0.000 0.537 290 R N -0.466 120.077 120.500 0.073 0.000 2.474 290 R HA 0.624 4.966 4.340 0.003 0.000 0.295 290 R C -0.477 175.832 176.300 0.014 0.000 0.980 290 R CA -0.691 55.436 56.100 0.046 0.000 0.934 290 R CB 2.305 32.648 30.300 0.071 0.000 1.101 290 R HN 0.071 nan 8.270 nan 0.000 0.469 291 V N 2.193 122.051 119.914 -0.094 0.000 2.384 291 V HA 0.212 4.334 4.120 0.003 0.000 0.287 291 V C -0.207 175.692 176.094 -0.325 0.000 1.020 291 V CA -0.585 61.550 62.300 -0.276 0.000 0.850 291 V CB 1.682 33.189 31.823 -0.526 0.000 0.987 291 V HN 0.778 nan 8.190 nan 0.000 0.436 292 S N 4.605 120.061 115.700 -0.408 0.000 2.523 292 S HA 0.583 5.055 4.470 0.003 0.000 0.275 292 S C -0.599 173.593 174.600 -0.681 0.000 1.281 292 S CA -0.238 57.658 58.200 -0.506 0.000 1.050 292 S CB 0.311 63.045 63.200 -0.778 0.000 0.937 292 S HN 0.516 nan 8.310 nan 0.000 0.492 293 Y N 1.057 121.193 120.300 -0.273 0.000 2.458 293 Y HA 0.679 5.231 4.550 0.003 0.000 0.322 293 Y C 0.591 176.356 175.900 -0.224 0.000 1.259 293 Y CA -0.594 57.376 58.100 -0.216 0.000 1.302 293 Y CB 0.925 39.298 38.460 -0.145 0.000 1.314 293 Y HN 0.734 nan 8.280 nan 0.000 0.509 294 A N 0.845 123.686 122.820 0.035 0.000 2.569 294 A HA 0.743 5.064 4.320 0.003 0.000 0.290 294 A C -2.326 175.280 177.584 0.038 0.000 1.136 294 A CA -0.673 51.356 52.037 -0.013 0.000 0.710 294 A CB 1.534 20.501 19.000 -0.054 0.000 1.303 294 A HN 0.547 nan 8.150 nan 0.000 0.413 295 L N 0.654 121.894 121.223 0.029 0.000 2.341 295 L HA 0.715 5.057 4.340 0.003 0.000 0.278 295 L C -0.185 176.732 176.870 0.077 0.000 1.005 295 L CA -0.014 54.857 54.840 0.052 0.000 0.818 295 L CB 1.574 43.649 42.059 0.027 0.000 1.259 295 L HN 0.874 nan 8.230 nan 0.000 0.418 296 E N 2.430 122.704 120.200 0.123 0.000 2.288 296 E HA 0.761 5.113 4.350 0.003 0.000 0.268 296 E C -1.127 175.589 176.600 0.194 0.000 0.885 296 E CA -0.925 55.572 56.400 0.161 0.000 0.767 296 E CB 1.916 31.747 29.700 0.219 0.000 1.220 296 E HN 0.748 nan 8.360 nan 0.000 0.427 297 G N 1.435 110.323 108.800 0.147 0.000 2.544 297 G HA2 0.473 4.435 3.960 0.003 0.000 0.313 297 G HA3 0.473 4.435 3.960 0.003 0.000 0.313 297 G C -1.112 173.816 174.900 0.048 0.000 1.316 297 G CA -0.544 44.619 45.100 0.105 0.000 0.944 297 G HN 0.350 nan 8.290 nan 0.000 0.489 298 S N 1.090 116.801 115.700 0.018 0.000 2.449 298 S HA 0.580 5.052 4.470 0.003 0.000 0.310 298 S C -0.321 173.893 174.600 -0.644 0.000 1.096 298 S CA -0.387 57.731 58.200 -0.137 0.000 1.095 298 S CB 1.189 64.567 63.200 0.296 0.000 1.007 298 S HN 0.496 nan 8.310 nan 0.000 0.474 299 I N 3.667 123.741 120.570 -0.827 0.000 2.439 299 I HA 0.279 4.451 4.170 0.003 0.000 0.283 299 I C -0.055 175.741 176.117 -0.536 0.000 1.023 299 I CA -0.561 60.301 61.300 -0.730 0.000 1.100 299 I CB 1.054 38.741 38.000 -0.522 0.000 1.238 299 I HN 0.526 nan 8.210 nan 0.000 0.445 300 F N 4.909 124.671 119.950 -0.312 0.000 2.134 300 F HA -0.016 4.513 4.527 0.004 0.000 0.299 300 F C 1.104 176.912 175.800 0.014 0.000 1.097 300 F CA 0.569 58.545 58.000 -0.041 0.000 1.264 300 F CB -0.356 38.628 39.000 -0.027 0.000 1.001 300 F HN 0.090 nan 8.300 nan 0.000 0.479 301 V N 0.473 120.417 119.914 0.051 0.000 2.409 301 V HA 0.399 4.521 4.120 0.003 0.000 0.290 301 V C 0.280 176.280 176.094 -0.157 0.000 1.017 301 V CA 0.247 62.506 62.300 -0.069 0.000 0.841 301 V CB 1.268 32.913 31.823 -0.297 0.000 1.003 301 V HN 0.360 nan 8.190 nan 0.000 0.426 302 T N 1.089 115.599 114.554 -0.073 0.000 3.451 302 T HA 0.186 4.538 4.350 0.003 0.000 0.201 302 T C 1.871 176.576 174.700 0.007 0.000 0.965 302 T CA 0.774 62.832 62.100 -0.069 0.000 1.088 302 T CB -0.219 68.618 68.868 -0.051 0.000 1.251 302 T HN 0.605 nan 8.240 nan 0.000 0.325 303 G N 1.575 110.428 108.800 0.088 0.000 2.475 303 G HA2 0.004 3.966 3.960 0.003 0.000 0.220 303 G HA3 0.004 3.966 3.960 0.003 0.000 0.220 303 G C 1.802 176.789 174.900 0.145 0.000 1.125 303 G CA 1.286 46.462 45.100 0.128 0.000 0.755 303 G HN 0.917 nan 8.290 nan 0.000 0.565 304 A N 0.917 123.826 122.820 0.148 0.000 2.019 304 A HA 0.272 4.594 4.320 0.003 0.000 0.219 304 A C 2.746 180.508 177.584 0.296 0.000 1.164 304 A CA 2.093 54.258 52.037 0.213 0.000 0.644 304 A CB -0.535 18.591 19.000 0.209 0.000 0.805 304 A HN 0.778 nan 8.150 nan 0.000 0.449 305 A N -0.613 122.276 122.820 0.115 0.000 1.968 305 A HA 0.089 4.411 4.320 0.003 0.000 0.217 305 A C 2.133 179.972 177.584 0.425 0.000 1.169 305 A CA 1.520 53.678 52.037 0.203 0.000 0.638 305 A CB -0.647 18.214 19.000 -0.232 0.000 0.812 305 A HN 0.373 nan 8.150 nan 0.000 0.446 306 V N 0.117 120.189 119.914 0.264 0.000 2.427 306 V HA -0.233 3.889 4.120 0.003 0.000 0.248 306 V C 2.641 178.880 176.094 0.241 0.000 1.051 306 V CA 1.813 64.258 62.300 0.242 0.000 1.048 306 V CB -0.764 31.152 31.823 0.155 0.000 0.666 306 V HN 0.532 nan 8.190 nan 0.000 0.456 307 Q N -1.202 118.748 119.800 0.251 0.000 2.084 307 Q HA -0.258 4.083 4.340 0.003 0.000 0.202 307 Q C 1.986 178.135 176.000 0.249 0.000 0.978 307 Q CA 2.022 57.948 55.803 0.206 0.000 0.844 307 Q CB -0.534 28.323 28.738 0.199 0.000 0.898 307 Q HN 0.816 nan 8.270 nan 0.000 0.426 308 W N 1.886 123.301 121.300 0.192 0.000 2.321 308 W HA -0.187 4.475 4.660 0.004 0.000 0.306 308 W C 1.850 178.448 176.519 0.131 0.000 1.217 308 W CA 1.355 58.804 57.345 0.174 0.000 1.257 308 W CB -0.410 29.252 29.460 0.338 0.000 1.145 308 W HN 0.063 nan 8.180 nan 0.000 0.509 309 L N 0.136 121.479 121.223 0.200 0.000 2.081 309 L HA -0.247 4.095 4.340 0.003 0.000 0.212 309 L C 2.807 179.575 176.870 -0.170 0.000 1.080 309 L CA 1.887 56.685 54.840 -0.070 0.000 0.754 309 L CB -0.910 41.212 42.059 0.105 0.000 0.893 309 L HN 0.051 nan 8.230 nan 0.000 0.433 310 R N -0.529 119.927 120.500 -0.073 0.000 2.128 310 R HA -0.065 4.276 4.340 0.003 0.000 0.211 310 R C 1.167 177.393 176.300 -0.123 0.000 1.067 310 R CA 1.077 57.124 56.100 -0.089 0.000 1.010 310 R CB 0.287 30.563 30.300 -0.040 0.000 0.922 310 R HN 0.296 nan 8.270 nan 0.000 0.457 311 D N -1.453 118.882 120.400 -0.109 0.000 2.423 311 D HA 0.107 4.749 4.640 0.003 0.000 0.212 311 D C 1.226 177.433 176.300 -0.155 0.000 1.060 311 D CA 0.598 54.541 54.000 -0.095 0.000 0.872 311 D CB 0.760 41.548 40.800 -0.021 0.000 1.012 311 D HN 0.345 nan 8.370 nan 0.000 0.503 312 G N 1.498 110.109 108.800 -0.315 0.000 2.610 312 G HA2 0.001 3.963 3.960 0.003 0.000 0.215 312 G HA3 0.001 3.963 3.960 0.003 0.000 0.215 312 G C 1.284 175.852 174.900 -0.553 0.000 1.243 312 G CA 0.325 45.135 45.100 -0.483 0.000 0.847 312 G HN 0.214 nan 8.290 nan 0.000 0.560 313 I N -1.458 118.582 120.570 -0.883 0.000 3.883 313 I HA 0.348 4.520 4.170 0.003 0.000 0.326 313 I C 0.592 176.489 176.117 -0.367 0.000 1.283 313 I CA -1.185 59.774 61.300 -0.569 0.000 1.161 313 I CB -0.489 37.122 38.000 -0.648 0.000 1.012 313 I HN 0.157 nan 8.210 nan 0.000 0.421 314 K N 1.348 121.543 120.400 -0.343 0.000 3.148 314 K HA -0.192 4.130 4.320 0.003 0.000 0.267 314 K C 0.847 177.343 176.600 -0.173 0.000 0.996 314 K CA 1.135 57.295 56.287 -0.212 0.000 0.737 314 K CB -2.079 30.326 32.500 -0.159 0.000 1.308 314 K HN 0.809 nan 8.250 nan 0.000 0.470 315 I N -1.984 118.473 120.570 -0.188 0.000 3.728 315 I HA 0.155 4.327 4.170 0.003 0.000 0.307 315 I C 0.834 176.899 176.117 -0.086 0.000 1.276 315 I CA -0.167 61.054 61.300 -0.131 0.000 1.285 315 I CB -0.004 37.917 38.000 -0.133 0.000 1.038 315 I HN 0.281 nan 8.210 nan 0.000 0.445 316 I N -2.168 118.353 120.570 -0.080 0.000 2.828 316 I HA 0.519 4.690 4.170 0.003 0.000 0.302 316 I C 0.256 176.341 176.117 -0.053 0.000 1.101 316 I CA -0.934 60.340 61.300 -0.042 0.000 1.031 316 I CB 2.375 40.367 38.000 -0.014 0.000 1.231 316 I HN -0.235 nan 8.210 nan 0.000 0.427 317 K N 1.359 121.746 120.400 -0.022 0.000 2.166 317 K HA 0.229 4.551 4.320 0.003 0.000 0.201 317 K C -0.320 176.130 176.600 -0.251 0.000 1.052 317 K CA 1.268 57.504 56.287 -0.085 0.000 0.969 317 K CB 0.099 32.640 32.500 0.068 0.000 0.761 317 K HN 0.785 nan 8.250 nan 0.000 0.459 318 H N -2.196 116.866 119.070 -0.014 0.000 2.806 318 H HA 0.421 4.979 4.556 0.003 0.000 0.367 318 H C -0.070 175.259 175.328 0.002 0.000 1.136 318 H CA -0.038 56.007 56.048 -0.004 0.000 1.178 318 H CB 2.188 31.947 29.762 -0.006 0.000 1.718 318 H HN 0.046 nan 8.280 nan 0.000 0.540 319 A N 1.716 124.604 122.820 0.112 0.000 2.070 319 A HA -0.199 4.123 4.320 0.003 0.000 0.220 319 A C 2.167 179.799 177.584 0.079 0.000 1.159 319 A CA 1.760 53.848 52.037 0.084 0.000 0.656 319 A CB -0.883 18.166 19.000 0.081 0.000 0.800 319 A HN 0.763 nan 8.150 nan 0.000 0.453 320 S N 1.005 116.763 115.700 0.096 0.000 2.369 320 S HA -0.315 4.157 4.470 0.003 0.000 0.225 320 S C 1.509 176.128 174.600 0.031 0.000 1.043 320 S CA 1.651 59.882 58.200 0.052 0.000 1.074 320 S CB -0.973 62.242 63.200 0.025 0.000 0.962 320 S HN 0.725 nan 8.310 nan 0.000 0.433 321 E N 1.035 121.258 120.200 0.038 0.000 2.393 321 E HA -0.125 4.227 4.350 0.003 0.000 0.201 321 E C 1.835 178.424 176.600 -0.018 0.000 1.025 321 E CA 1.391 57.796 56.400 0.009 0.000 0.856 321 E CB -0.774 28.940 29.700 0.023 0.000 0.771 321 E HN 0.695 nan 8.360 nan 0.000 0.526 322 T N 0.833 115.381 114.554 -0.011 0.000 2.867 322 T HA -0.166 4.186 4.350 0.003 0.000 0.268 322 T C 1.752 176.394 174.700 -0.096 0.000 1.057 322 T CA 1.162 63.240 62.100 -0.037 0.000 1.136 322 T CB -0.041 68.829 68.868 0.002 0.000 0.874 322 T HN 0.278 nan 8.240 nan 0.000 0.466 323 E N 0.896 121.056 120.200 -0.067 0.000 2.015 323 E HA -0.186 4.166 4.350 0.003 0.000 0.191 323 E C 2.134 178.649 176.600 -0.142 0.000 0.991 323 E CA 1.155 57.501 56.400 -0.091 0.000 0.802 323 E CB 0.055 29.754 29.700 -0.001 0.000 0.759 323 E HN 0.352 nan 8.360 nan 0.000 0.447 324 E N 0.909 121.058 120.200 -0.085 0.000 2.086 324 E HA -0.229 4.123 4.350 0.003 0.000 0.200 324 E C 2.137 178.665 176.600 -0.121 0.000 1.012 324 E CA 1.261 57.611 56.400 -0.083 0.000 0.812 324 E CB -0.456 29.213 29.700 -0.052 0.000 0.743 324 E HN 0.336 nan 8.360 nan 0.000 0.453 325 L N 0.047 121.193 121.223 -0.128 0.000 2.017 325 L HA -0.171 4.171 4.340 0.003 0.000 0.208 325 L C 2.410 179.134 176.870 -0.244 0.000 1.073 325 L CA 1.337 56.086 54.840 -0.152 0.000 0.745 325 L CB -0.589 41.401 42.059 -0.116 0.000 0.894 325 L HN 0.171 nan 8.230 nan 0.000 0.432 326 A N -0.005 122.601 122.820 -0.357 0.000 1.930 326 A HA -0.183 4.139 4.320 0.003 0.000 0.217 326 A C 2.341 179.550 177.584 -0.625 0.000 1.175 326 A CA 2.058 53.738 52.037 -0.595 0.000 0.627 326 A CB -0.910 17.509 19.000 -0.968 0.000 0.815 326 A HN 0.528 nan 8.150 nan 0.000 0.443 327 T N -2.473 111.790 114.554 -0.485 0.000 3.113 327 T HA 0.069 4.421 4.350 0.003 0.000 0.256 327 T C 1.432 176.034 174.700 -0.164 0.000 1.131 327 T CA 0.927 62.861 62.100 -0.277 0.000 1.074 327 T CB -0.201 68.584 68.868 -0.138 0.000 0.944 327 T HN 0.502 nan 8.240 nan 0.000 0.516 328 K N 0.596 120.890 120.400 -0.178 0.000 2.362 328 K HA 0.153 4.475 4.320 0.003 0.000 0.200 328 K C 0.506 177.027 176.600 -0.131 0.000 1.046 328 K CA 0.546 56.755 56.287 -0.129 0.000 0.952 328 K CB -0.248 32.179 32.500 -0.122 0.000 0.753 328 K HN 0.460 nan 8.250 nan 0.000 0.466 329 L N 0.010 121.126 121.223 -0.178 0.000 2.304 329 L HA 0.225 4.567 4.340 0.003 0.000 0.268 329 L C 0.994 177.820 176.870 -0.074 0.000 1.010 329 L CA -0.779 53.973 54.840 -0.147 0.000 0.813 329 L CB 1.191 43.099 42.059 -0.251 0.000 1.315 329 L HN -0.112 nan 8.230 nan 0.000 0.445 330 E N -0.006 120.181 120.200 -0.021 0.000 2.489 330 E HA 0.123 4.475 4.350 0.003 0.000 0.204 330 E C -0.025 176.619 176.600 0.074 0.000 1.006 330 E CA 0.264 56.687 56.400 0.039 0.000 0.936 330 E CB 1.087 30.814 29.700 0.045 0.000 1.002 330 E HN 0.668 nan 8.360 nan 0.000 0.488 331 S N 0.680 116.407 115.700 0.045 0.000 2.672 331 S HA 0.176 4.648 4.470 0.003 0.000 0.271 331 S C 0.065 174.677 174.600 0.020 0.000 1.171 331 S CA -0.546 57.704 58.200 0.083 0.000 0.817 331 S CB 0.739 64.005 63.200 0.111 0.000 1.150 331 S HN 0.005 nan 8.310 nan 0.000 0.478 332 N N -0.176 118.542 118.700 0.030 0.000 2.412 332 N HA 0.076 4.818 4.740 0.003 0.000 0.184 332 N C -0.051 175.499 175.510 0.067 0.000 1.101 332 N CA 0.660 53.696 53.050 -0.024 0.000 0.881 332 N CB -0.790 37.624 38.487 -0.122 0.000 0.969 332 N HN 0.823 nan 8.380 nan 0.000 0.459 333 E N -0.764 119.492 120.200 0.093 0.000 2.328 333 E HA -0.222 4.130 4.350 0.003 0.000 0.233 333 E C 0.647 177.309 176.600 0.104 0.000 1.219 333 E CA 0.361 56.834 56.400 0.121 0.000 0.717 333 E CB -1.788 28.020 29.700 0.180 0.000 1.210 333 E HN 0.671 nan 8.360 nan 0.000 0.381 334 G N -1.540 107.317 108.800 0.095 0.000 2.179 334 G HA2 -0.346 3.616 3.960 0.003 0.000 0.260 334 G HA3 -0.346 3.616 3.960 0.003 0.000 0.260 334 G C 0.328 175.310 174.900 0.136 0.000 0.977 334 G CA 0.116 45.313 45.100 0.162 0.000 0.641 334 G HN 0.403 nan 8.290 nan 0.000 0.533 335 V N 1.257 121.172 119.914 0.002 0.000 2.385 335 V HA 0.579 4.700 4.120 0.003 0.000 0.269 335 V C 0.021 175.987 176.094 -0.214 0.000 1.043 335 V CA -0.492 61.809 62.300 0.001 0.000 0.906 335 V CB 0.359 32.216 31.823 0.056 0.000 0.995 335 V HN 0.254 nan 8.190 nan 0.000 0.467 336 Y N 4.571 124.977 120.300 0.176 0.000 2.446 336 Y HA 0.640 5.193 4.550 0.004 0.000 0.338 336 Y C -0.377 175.700 175.900 0.295 0.000 1.055 336 Y CA -1.004 57.250 58.100 0.256 0.000 1.101 336 Y CB 2.058 40.621 38.460 0.172 0.000 1.221 336 Y HN 0.558 nan 8.280 nan 0.000 0.460 337 F N 2.979 123.128 119.950 0.332 0.000 2.646 337 F HA 0.471 5.000 4.527 0.003 0.000 0.364 337 F C -1.404 174.560 175.800 0.273 0.000 1.137 337 F CA -2.008 56.120 58.000 0.214 0.000 1.085 337 F CB 0.454 39.575 39.000 0.201 0.000 1.331 337 F HN 0.169 nan 8.300 nan 0.000 0.472 338 V N 8.576 128.631 119.914 0.235 0.000 2.370 338 V HA 0.239 4.361 4.120 0.003 0.000 0.257 338 V C -1.839 174.150 176.094 -0.175 0.000 1.064 338 V CA -1.080 61.191 62.300 -0.050 0.000 0.975 338 V CB 0.398 32.015 31.823 -0.343 0.000 1.067 338 V HN 0.500 nan 8.190 nan 0.000 0.485 339 P HA 0.266 nan 4.420 nan 0.000 0.219 339 P C 0.059 176.997 177.300 -0.604 0.000 1.832 339 P CA -0.146 62.462 63.100 -0.820 0.000 1.014 339 P CB 0.599 31.440 31.700 -1.432 0.000 1.939 340 A N 1.794 124.480 122.820 -0.224 0.000 3.168 340 A HA 0.228 4.550 4.320 0.003 0.000 0.260 340 A C 0.872 178.495 177.584 0.066 0.000 1.598 340 A CA -0.461 51.508 52.037 -0.114 0.000 1.285 340 A CB -1.180 17.764 19.000 -0.093 0.000 1.149 340 A HN 0.121 nan 8.150 nan 0.000 0.630 341 F N 0.532 120.449 119.950 -0.055 0.000 2.202 341 F HA -0.146 4.382 4.527 0.003 0.000 0.301 341 F C 1.888 177.693 175.800 0.007 0.000 1.082 341 F CA 1.989 59.956 58.000 -0.056 0.000 1.313 341 F CB -0.422 38.528 39.000 -0.084 0.000 1.024 341 F HN 0.439 nan 8.300 nan 0.000 0.495 342 V N -3.467 116.581 119.914 0.224 0.000 3.166 342 V HA 0.768 4.890 4.120 0.003 0.000 0.332 342 V C 0.620 176.823 176.094 0.182 0.000 1.434 342 V CA -0.079 62.321 62.300 0.167 0.000 1.121 342 V CB -0.205 31.667 31.823 0.082 0.000 1.062 342 V HN 0.445 nan 8.190 nan 0.000 0.489 343 G N 0.620 109.520 108.800 0.166 0.000 2.631 343 G HA2 -0.042 3.920 3.960 0.003 0.000 0.504 343 G HA3 -0.042 3.920 3.960 0.003 0.000 0.504 343 G C -1.164 173.788 174.900 0.087 0.000 1.306 343 G CA -0.409 44.766 45.100 0.125 0.000 0.897 343 G HN 0.455 nan 8.290 nan 0.000 0.520 344 L N 1.014 122.218 121.223 -0.031 0.000 2.329 344 L HA 0.688 5.030 4.340 0.003 0.000 0.279 344 L C 1.514 178.062 176.870 -0.537 0.000 1.014 344 L CA -0.182 54.524 54.840 -0.223 0.000 0.814 344 L CB 1.706 43.636 42.059 -0.215 0.000 1.257 344 L HN 1.105 nan 8.230 nan 0.000 0.424 345 G N 1.240 109.327 108.800 -1.190 0.000 2.514 345 G HA2 0.454 4.416 3.960 0.003 0.000 0.245 345 G HA3 0.454 4.416 3.960 0.003 0.000 0.245 345 G C -0.055 173.800 174.900 -1.742 0.000 1.488 345 G CA -0.061 43.846 45.100 -1.988 0.000 1.063 345 G HN 0.765 nan 8.290 nan 0.000 0.557 346 A N 0.276 122.068 122.820 -1.712 0.000 2.498 346 A HA 0.447 4.769 4.320 0.003 0.000 0.239 346 A C -1.019 176.193 177.584 -0.620 0.000 1.068 346 A CA -0.407 51.080 52.037 -0.916 0.000 0.766 346 A CB 0.423 19.357 19.000 -0.110 0.000 1.003 346 A HN 0.412 nan 8.150 nan 0.000 0.497 347 P HA 0.041 nan 4.420 nan 0.000 0.257 347 P C 0.318 177.427 177.300 -0.318 0.000 1.241 347 P CA 0.707 63.579 63.100 -0.380 0.000 0.816 347 P CB 0.057 31.530 31.700 -0.378 0.000 1.150 348 Y N -1.140 119.013 120.300 -0.244 0.000 2.184 348 Y HA -0.003 4.548 4.550 0.002 0.000 0.290 348 Y C 0.744 176.617 175.900 -0.045 0.000 1.129 348 Y CA 0.250 58.270 58.100 -0.133 0.000 1.144 348 Y CB -1.548 36.797 38.460 -0.191 0.000 0.995 348 Y HN -0.136 nan 8.280 nan 0.000 0.513 349 W N 1.404 122.771 121.300 0.111 0.000 6.199 349 W HA -0.217 4.444 4.660 0.002 0.000 0.416 349 W C -0.583 175.960 176.519 0.040 0.000 1.636 349 W CA 0.445 57.835 57.345 0.074 0.000 1.040 349 W CB -1.265 28.251 29.460 0.093 0.000 2.854 349 W HN 0.078 nan 8.180 nan 0.000 1.467 350 D N 0.648 121.097 120.400 0.081 0.000 2.461 350 D HA 0.216 4.858 4.640 0.003 0.000 0.240 350 D C 1.073 177.302 176.300 -0.118 0.000 1.094 350 D CA -0.363 53.625 54.000 -0.020 0.000 0.868 350 D CB 0.866 41.663 40.800 -0.004 0.000 1.062 350 D HN 0.385 nan 8.370 nan 0.000 0.530 351 Q N 2.026 121.608 119.800 -0.364 0.000 2.369 351 Q HA -0.043 4.299 4.340 0.003 0.000 0.206 351 Q C 0.569 176.453 176.000 -0.194 0.000 0.963 351 Q CA 0.914 56.532 55.803 -0.309 0.000 0.894 351 Q CB 0.205 28.733 28.738 -0.349 0.000 0.965 351 Q HN 0.506 nan 8.270 nan 0.000 0.475 352 F N -0.027 120.002 119.950 0.131 0.000 2.727 352 F HA 0.314 4.842 4.527 0.002 0.000 0.302 352 F C 0.989 176.864 175.800 0.125 0.000 1.097 352 F CA -1.031 57.038 58.000 0.115 0.000 1.330 352 F CB -0.493 38.563 39.000 0.094 0.000 1.084 352 F HN -0.159 nan 8.300 nan 0.000 0.578 353 A N 1.508 124.446 122.820 0.196 0.000 2.462 353 A HA 0.516 4.838 4.320 0.003 0.000 0.243 353 A C 0.541 178.221 177.584 0.159 0.000 1.076 353 A CA -0.125 51.991 52.037 0.131 0.000 0.773 353 A CB 0.316 19.307 19.000 -0.016 0.000 1.010 353 A HN 0.096 nan 8.150 nan 0.000 0.493 354 R N 0.713 121.306 120.500 0.155 0.000 2.854 354 R HA 0.531 4.873 4.340 0.003 0.000 0.271 354 R C 0.438 176.753 176.300 0.024 0.000 0.994 354 R CA -0.308 55.874 56.100 0.137 0.000 0.945 354 R CB 1.272 31.720 30.300 0.247 0.000 1.194 354 R HN 0.930 nan 8.270 nan 0.000 0.476 355 G N 1.068 109.915 108.800 0.077 0.000 2.353 355 G HA2 0.255 4.217 3.960 0.003 0.000 0.239 355 G HA3 0.255 4.217 3.960 0.003 0.000 0.239 355 G C -0.253 174.646 174.900 -0.000 0.000 1.295 355 G CA -0.072 45.085 45.100 0.094 0.000 0.884 355 G HN 0.478 nan 8.290 nan 0.000 0.537 356 I N 2.146 122.742 120.570 0.043 0.000 2.569 356 I HA 0.485 4.657 4.170 0.003 0.000 0.290 356 I C -0.868 175.303 176.117 0.090 0.000 1.088 356 I CA -1.194 60.081 61.300 -0.042 0.000 1.047 356 I CB 1.840 39.749 38.000 -0.152 0.000 1.237 356 I HN 0.294 nan 8.210 nan 0.000 0.421 357 I N 8.265 128.838 120.570 0.005 0.000 2.339 357 I HA 0.447 4.619 4.170 0.003 0.000 0.290 357 I C -0.532 175.589 176.117 0.006 0.000 0.994 357 I CA -0.474 60.840 61.300 0.023 0.000 1.191 357 I CB 1.843 39.788 38.000 -0.091 0.000 1.343 357 I HN 0.456 nan 8.210 nan 0.000 0.458 358 I N 4.932 125.538 120.570 0.059 0.000 2.569 358 I HA 0.701 4.873 4.170 0.003 0.000 0.296 358 I C 0.660 176.826 176.117 0.082 0.000 1.028 358 I CA -0.014 61.309 61.300 0.038 0.000 1.082 358 I CB 1.875 39.879 38.000 0.007 0.000 1.264 358 I HN 0.764 nan 8.210 nan 0.000 0.429 359 G N 6.426 115.251 108.800 0.042 0.000 2.135 359 G HA2 -0.164 3.798 3.960 0.003 0.000 0.183 359 G HA3 -0.164 3.798 3.960 0.003 0.000 0.183 359 G C -0.137 174.764 174.900 0.001 0.000 1.004 359 G CA -0.227 44.901 45.100 0.045 0.000 0.677 359 G HN 0.536 nan 8.290 nan 0.000 0.512 360 I N 2.089 122.647 120.570 -0.020 0.000 2.496 360 I HA 0.497 4.669 4.170 0.003 0.000 0.285 360 I C 1.125 177.208 176.117 -0.058 0.000 1.080 360 I CA 0.762 62.030 61.300 -0.052 0.000 1.404 360 I CB 1.105 39.077 38.000 -0.048 0.000 1.403 360 I HN 0.373 nan 8.210 nan 0.000 0.539 361 T N 2.491 116.993 114.554 -0.088 0.000 2.804 361 T HA 0.320 4.672 4.350 0.003 0.000 0.290 361 T C 0.831 175.479 174.700 -0.086 0.000 1.099 361 T CA -0.966 61.090 62.100 -0.074 0.000 1.011 361 T CB 1.657 70.482 68.868 -0.070 0.000 1.291 361 T HN 0.696 nan 8.240 nan 0.000 0.523 362 R N 0.134 120.595 120.500 -0.065 0.000 2.152 362 R HA 0.034 4.376 4.340 0.003 0.000 0.232 362 R C 1.607 177.861 176.300 -0.076 0.000 1.117 362 R CA 1.828 57.893 56.100 -0.059 0.000 0.981 362 R CB -1.076 29.200 30.300 -0.039 0.000 0.870 362 R HN 0.775 nan 8.270 nan 0.000 0.451 363 G N 0.886 109.627 108.800 -0.099 0.000 3.314 363 G HA2 0.036 3.998 3.960 0.003 0.000 0.238 363 G HA3 0.036 3.998 3.960 0.003 0.000 0.238 363 G C -0.324 174.424 174.900 -0.253 0.000 1.184 363 G CA -0.271 44.761 45.100 -0.113 0.000 0.806 363 G HN 0.198 nan 8.290 nan 0.000 0.536 364 T N 1.181 115.543 114.554 -0.321 0.000 2.752 364 T HA 0.508 4.859 4.350 0.003 0.000 0.295 364 T C 0.680 175.275 174.700 -0.174 0.000 0.923 364 T CA 0.214 62.008 62.100 -0.509 0.000 1.112 364 T CB 1.438 70.132 68.868 -0.291 0.000 0.884 364 T HN 0.234 nan 8.240 nan 0.000 0.525 365 G N 1.959 110.813 108.800 0.089 0.000 2.735 365 G HA2 0.383 4.345 3.960 0.003 0.000 0.301 365 G HA3 0.383 4.345 3.960 0.003 0.000 0.301 365 G C 0.823 175.791 174.900 0.114 0.000 1.279 365 G CA -0.980 44.189 45.100 0.116 0.000 1.019 365 G HN 0.637 nan 8.290 nan 0.000 0.497 366 R N 0.099 120.619 120.500 0.032 0.000 2.165 366 R HA -0.209 4.133 4.340 0.003 0.000 0.254 366 R C 2.250 178.548 176.300 -0.003 0.000 1.153 366 R CA 2.042 58.141 56.100 -0.000 0.000 0.971 366 R CB -0.268 30.017 30.300 -0.025 0.000 0.878 366 R HN 0.739 nan 8.270 nan 0.000 0.449 367 E N 0.717 120.908 120.200 -0.015 0.000 2.150 367 E HA -0.198 4.154 4.350 0.003 0.000 0.193 367 E C 1.602 178.090 176.600 -0.187 0.000 0.985 367 E CA 1.565 57.889 56.400 -0.127 0.000 0.814 367 E CB -0.534 29.046 29.700 -0.200 0.000 0.752 367 E HN 0.577 nan 8.360 nan 0.000 0.466 368 H N 1.048 120.079 119.070 -0.064 0.000 2.395 368 H HA 0.124 4.682 4.556 0.003 0.000 0.299 368 H C 2.317 177.622 175.328 -0.037 0.000 1.070 368 H CA 1.296 57.309 56.048 -0.058 0.000 1.356 368 H CB -0.177 29.559 29.762 -0.044 0.000 1.401 368 H HN 0.044 nan 8.280 nan 0.000 0.524 369 L N -0.198 121.082 121.223 0.095 0.000 2.093 369 L HA -0.129 4.213 4.340 0.003 0.000 0.208 369 L C 2.675 179.599 176.870 0.091 0.000 1.085 369 L CA 0.900 55.782 54.840 0.071 0.000 0.755 369 L CB -0.612 41.462 42.059 0.024 0.000 0.904 369 L HN 0.351 nan 8.230 nan 0.000 0.435 370 A N 0.510 123.341 122.820 0.018 0.000 1.845 370 A HA -0.266 4.056 4.320 0.003 0.000 0.215 370 A C 2.431 179.977 177.584 -0.065 0.000 1.195 370 A CA 1.975 54.004 52.037 -0.014 0.000 0.616 370 A CB -0.625 18.328 19.000 -0.077 0.000 0.832 370 A HN 0.330 nan 8.150 nan 0.000 0.443 371 R N -0.393 120.009 120.500 -0.163 0.000 2.073 371 R HA -0.103 4.238 4.340 0.003 0.000 0.234 371 R C 2.267 178.511 176.300 -0.094 0.000 1.134 371 R CA 1.619 57.576 56.100 -0.237 0.000 0.952 371 R CB -0.498 29.613 30.300 -0.316 0.000 0.850 371 R HN 0.427 nan 8.270 nan 0.000 0.433 372 A N -0.204 122.620 122.820 0.008 0.000 1.986 372 A HA -0.176 4.145 4.320 0.003 0.000 0.220 372 A C 2.122 179.843 177.584 0.228 0.000 1.171 372 A CA 2.142 54.253 52.037 0.123 0.000 0.640 372 A CB -0.852 18.268 19.000 0.200 0.000 0.811 372 A HN 0.506 nan 8.150 nan 0.000 0.451 373 T N 0.454 115.163 114.554 0.258 0.000 2.732 373 T HA -0.041 4.311 4.350 0.003 0.000 0.261 373 T C 1.829 176.568 174.700 0.065 0.000 1.040 373 T CA 1.334 63.585 62.100 0.251 0.000 1.145 373 T CB -0.425 68.653 68.868 0.350 0.000 0.866 373 T HN 0.391 nan 8.240 nan 0.000 0.427 374 L N 0.853 122.098 121.223 0.037 0.000 2.081 374 L HA -0.176 4.166 4.340 0.003 0.000 0.212 374 L C 2.678 179.463 176.870 -0.142 0.000 1.080 374 L CA 1.629 56.474 54.840 0.008 0.000 0.754 374 L CB -0.677 41.467 42.059 0.142 0.000 0.893 374 L HN 0.384 nan 8.230 nan 0.000 0.433 375 E N -0.061 119.978 120.200 -0.269 0.000 2.112 375 E HA -0.104 4.248 4.350 0.003 0.000 0.190 375 E C 2.358 178.618 176.600 -0.567 0.000 0.979 375 E CA 0.823 56.805 56.400 -0.696 0.000 0.814 375 E CB -0.070 29.184 29.700 -0.742 0.000 0.762 375 E HN 0.469 nan 8.360 nan 0.000 0.460 376 A N 1.572 124.302 122.820 -0.149 0.000 1.948 376 A HA -0.213 4.109 4.320 0.003 0.000 0.220 376 A C 2.152 179.566 177.584 -0.283 0.000 1.177 376 A CA 1.223 53.175 52.037 -0.140 0.000 0.636 376 A CB -0.680 18.360 19.000 0.067 0.000 0.815 376 A HN 0.161 nan 8.150 nan 0.000 0.449 377 I N -0.588 119.878 120.570 -0.174 0.000 2.315 377 I HA -0.248 3.924 4.170 0.003 0.000 0.248 377 I C 2.877 178.937 176.117 -0.095 0.000 1.117 377 I CA 1.075 62.322 61.300 -0.088 0.000 1.404 377 I CB -0.358 37.653 38.000 0.018 0.000 1.071 377 I HN 0.365 nan 8.210 nan 0.000 0.419 378 A N 0.068 122.788 122.820 -0.168 0.000 1.968 378 A HA -0.154 4.168 4.320 0.003 0.000 0.217 378 A C 2.039 179.495 177.584 -0.212 0.000 1.169 378 A CA 1.104 53.062 52.037 -0.133 0.000 0.638 378 A CB -0.641 18.345 19.000 -0.022 0.000 0.812 378 A HN 0.348 nan 8.150 nan 0.000 0.446 379 Y N -0.213 119.894 120.300 -0.320 0.000 2.184 379 Y HA -0.083 4.470 4.550 0.004 0.000 0.290 379 Y C 2.215 177.833 175.900 -0.471 0.000 1.129 379 Y CA 0.493 58.215 58.100 -0.629 0.000 1.144 379 Y CB -0.632 36.752 38.460 -1.794 0.000 0.995 379 Y HN 0.109 nan 8.280 nan 0.000 0.513 380 L N -0.223 120.830 121.223 -0.283 0.000 2.043 380 L HA -0.235 4.107 4.340 0.003 0.000 0.212 380 L C 2.227 179.061 176.870 -0.060 0.000 1.075 380 L CA 2.128 56.948 54.840 -0.034 0.000 0.752 380 L CB -1.942 40.083 42.059 -0.057 0.000 0.891 380 L HN 0.270 nan 8.230 nan 0.000 0.432 381 T N -0.870 113.620 114.554 -0.107 0.000 2.665 381 T HA -0.275 4.077 4.350 0.003 0.000 0.268 381 T C 2.054 176.711 174.700 -0.073 0.000 1.035 381 T CA 1.781 63.816 62.100 -0.107 0.000 1.151 381 T CB -0.184 68.632 68.868 -0.088 0.000 0.862 381 T HN 0.272 nan 8.240 nan 0.000 0.438 382 R N 0.888 121.352 120.500 -0.060 0.000 2.075 382 R HA -0.120 4.222 4.340 0.003 0.000 0.232 382 R C 1.921 178.230 176.300 0.014 0.000 1.126 382 R CA 1.667 57.712 56.100 -0.093 0.000 0.963 382 R CB -0.291 29.853 30.300 -0.259 0.000 0.858 382 R HN 0.252 nan 8.270 nan 0.000 0.435 383 D N 0.049 120.552 120.400 0.172 0.000 2.133 383 D HA -0.192 4.450 4.640 0.003 0.000 0.192 383 D C 1.878 178.167 176.300 -0.018 0.000 1.001 383 D CA 1.657 55.747 54.000 0.150 0.000 0.844 383 D CB -0.305 40.595 40.800 0.166 0.000 0.944 383 D HN 0.138 nan 8.370 nan 0.000 0.447 384 V N 0.374 120.256 119.914 -0.053 0.000 2.283 384 V HA -0.174 3.948 4.120 0.003 0.000 0.243 384 V C 2.681 178.751 176.094 -0.039 0.000 1.039 384 V CA 0.940 63.200 62.300 -0.066 0.000 1.016 384 V CB -0.521 31.251 31.823 -0.085 0.000 0.650 384 V HN 0.053 nan 8.190 nan 0.000 0.449 385 V N 0.436 120.323 119.914 -0.045 0.000 2.324 385 V HA -0.306 3.815 4.120 0.003 0.000 0.250 385 V C 2.284 178.356 176.094 -0.037 0.000 1.060 385 V CA 2.340 64.614 62.300 -0.044 0.000 1.042 385 V CB -0.726 31.061 31.823 -0.061 0.000 0.650 385 V HN 0.561 nan 8.190 nan 0.000 0.450 386 D N -0.666 119.714 120.400 -0.033 0.000 2.144 386 D HA -0.148 4.494 4.640 0.003 0.000 0.200 386 D C 2.203 178.504 176.300 0.002 0.000 0.978 386 D CA 1.185 55.176 54.000 -0.014 0.000 0.833 386 D CB -0.114 40.699 40.800 0.020 0.000 0.961 386 D HN 0.491 nan 8.370 nan 0.000 0.470 387 E N 0.033 120.232 120.200 -0.002 0.000 2.110 387 E HA -0.097 4.255 4.350 0.003 0.000 0.193 387 E C 2.078 178.683 176.600 0.008 0.000 0.988 387 E CA 0.870 57.271 56.400 0.001 0.000 0.804 387 E CB -0.069 29.624 29.700 -0.013 0.000 0.745 387 E HN 0.243 nan 8.360 nan 0.000 0.458 388 M N 0.121 119.722 119.600 0.002 0.000 2.159 388 M HA -0.118 4.364 4.480 0.003 0.000 0.263 388 M C 1.938 178.235 176.300 -0.005 0.000 1.063 388 M CA 1.244 56.545 55.300 0.002 0.000 1.110 388 M CB -0.148 32.449 32.600 -0.004 0.000 1.374 388 M HN 0.026 nan 8.290 nan 0.000 0.411 389 E N 0.902 121.096 120.200 -0.010 0.000 2.267 389 E HA -0.171 4.181 4.350 0.003 0.000 0.197 389 E C 1.640 178.237 176.600 -0.005 0.000 0.998 389 E CA 1.062 57.455 56.400 -0.012 0.000 0.830 389 E CB -0.214 29.475 29.700 -0.018 0.000 0.751 389 E HN 0.553 nan 8.360 nan 0.000 0.491 390 K N 0.050 120.451 120.400 0.002 0.000 2.442 390 K HA -0.098 4.224 4.320 0.003 0.000 0.198 390 K C 1.358 177.959 176.600 0.003 0.000 1.042 390 K CA 0.632 56.923 56.287 0.007 0.000 0.958 390 K CB 0.159 32.668 32.500 0.015 0.000 0.766 390 K HN 0.013 nan 8.250 nan 0.000 0.474 391 L N -1.542 119.680 121.223 -0.003 0.000 2.766 391 L HA 0.224 4.566 4.340 0.003 0.000 0.241 391 L C -0.011 176.846 176.870 -0.021 0.000 1.080 391 L CA -0.009 54.824 54.840 -0.012 0.000 0.909 391 L CB 0.886 42.935 42.059 -0.015 0.000 1.277 391 L HN -0.144 nan 8.230 nan 0.000 0.510 392 V N -0.186 119.716 119.914 -0.020 0.000 2.924 392 V HA 0.314 4.436 4.120 0.003 0.000 0.300 392 V C -1.241 174.839 176.094 -0.023 0.000 1.227 392 V CA -0.645 61.640 62.300 -0.026 0.000 0.954 392 V CB 2.204 34.008 31.823 -0.031 0.000 1.055 392 V HN 0.262 nan 8.190 nan 0.000 0.429 393 Q N 4.015 123.800 119.800 -0.025 0.000 2.274 393 Q HA 0.335 4.677 4.340 0.003 0.000 0.280 393 Q C -1.132 174.852 176.000 -0.027 0.000 1.047 393 Q CA 0.114 55.902 55.803 -0.025 0.000 0.907 393 Q CB 0.724 29.447 28.738 -0.025 0.000 1.171 393 Q HN 0.657 nan 8.270 nan 0.000 0.381 394 I N 5.092 125.645 120.570 -0.028 0.000 2.328 394 I HA 0.116 4.288 4.170 0.003 0.000 0.287 394 I C 0.864 176.962 176.117 -0.032 0.000 1.012 394 I CA -0.052 61.230 61.300 -0.030 0.000 1.195 394 I CB 1.470 39.452 38.000 -0.030 0.000 1.350 394 I HN 0.698 nan 8.210 nan 0.000 0.464 395 K N 6.730 127.111 120.400 -0.032 0.000 2.078 395 K HA 0.154 4.476 4.320 0.003 0.000 0.203 395 K C 0.099 176.683 176.600 -0.026 0.000 1.043 395 K CA 0.795 57.065 56.287 -0.030 0.000 0.960 395 K CB 0.484 32.966 32.500 -0.030 0.000 0.761 395 K HN 0.727 nan 8.250 nan 0.000 0.448 396 E N -0.072 120.113 120.200 -0.025 0.000 2.430 396 E HA 0.300 4.652 4.350 0.003 0.000 0.279 396 E C -1.367 175.230 176.600 -0.005 0.000 1.003 396 E CA -0.951 55.443 56.400 -0.011 0.000 0.801 396 E CB 1.212 30.911 29.700 -0.002 0.000 1.313 396 E HN 0.014 nan 8.360 nan 0.000 0.459 397 L N 1.695 122.930 121.223 0.020 0.000 2.319 397 L HA 0.527 4.869 4.340 0.003 0.000 0.281 397 L C -0.251 176.667 176.870 0.080 0.000 1.005 397 L CA -0.883 53.981 54.840 0.040 0.000 0.828 397 L CB 1.599 43.692 42.059 0.056 0.000 1.227 397 L HN 0.498 nan 8.230 nan 0.000 0.415 398 R N 1.743 122.284 120.500 0.069 0.000 2.410 398 R HA 0.616 4.958 4.340 0.003 0.000 0.288 398 R C -0.884 175.516 176.300 0.167 0.000 1.051 398 R CA -0.109 56.071 56.100 0.134 0.000 1.021 398 R CB 1.639 31.969 30.300 0.050 0.000 1.032 398 R HN 0.316 nan 8.270 nan 0.000 0.481 399 V N 2.933 122.977 119.914 0.215 0.000 2.876 399 V HA 0.458 4.580 4.120 0.003 0.000 0.312 399 V C -1.381 174.850 176.094 0.229 0.000 1.085 399 V CA -0.501 61.945 62.300 0.243 0.000 0.945 399 V CB 2.336 34.282 31.823 0.205 0.000 1.017 399 V HN 1.028 nan 8.190 nan 0.000 0.428 400 D N 2.051 122.614 120.400 0.271 0.000 2.599 400 D HA 0.837 5.479 4.640 0.003 0.000 0.252 400 D C -0.289 176.171 176.300 0.267 0.000 1.232 400 D CA 0.033 54.164 54.000 0.219 0.000 0.819 400 D CB 1.975 42.889 40.800 0.190 0.000 1.401 400 D HN 1.173 nan 8.370 nan 0.000 0.429 401 G N -1.593 107.324 108.800 0.194 0.000 2.392 401 G HA2 0.386 4.348 3.960 0.003 0.000 0.677 401 G HA3 0.386 4.348 3.960 0.003 0.000 0.677 401 G C 0.583 175.559 174.900 0.127 0.000 1.334 401 G CA -0.169 45.047 45.100 0.195 0.000 0.961 401 G HN 1.086 nan 8.290 nan 0.000 0.616 402 G N -0.115 108.753 108.800 0.114 0.000 2.408 402 G HA2 0.299 4.261 3.960 0.003 0.000 0.217 402 G HA3 0.299 4.261 3.960 0.003 0.000 0.217 402 G C 2.127 177.049 174.900 0.037 0.000 1.150 402 G CA 2.427 47.571 45.100 0.073 0.000 0.776 402 G HN 2.016 nan 8.290 nan 0.000 0.542 403 A N 0.925 123.765 122.820 0.033 0.000 2.131 403 A HA -0.052 4.270 4.320 0.003 0.000 0.220 403 A C 2.526 180.001 177.584 -0.183 0.000 1.158 403 A CA 2.440 54.446 52.037 -0.052 0.000 0.665 403 A CB -0.942 18.040 19.000 -0.030 0.000 0.795 403 A HN 0.565 nan 8.150 nan 0.000 0.460 404 T N -3.266 111.182 114.554 -0.177 0.000 3.072 404 T HA 0.265 4.617 4.350 0.003 0.000 0.266 404 T C 1.587 176.239 174.700 -0.080 0.000 1.127 404 T CA 1.090 63.070 62.100 -0.200 0.000 1.107 404 T CB -0.250 68.554 68.868 -0.105 0.000 0.910 404 T HN 0.517 nan 8.240 nan 0.000 0.513 405 A N 1.695 124.495 122.820 -0.033 0.000 2.119 405 A HA 0.125 4.447 4.320 0.003 0.000 0.216 405 A C 1.487 179.074 177.584 0.007 0.000 1.152 405 A CA 0.135 52.178 52.037 0.009 0.000 0.708 405 A CB -0.537 18.474 19.000 0.019 0.000 0.805 405 A HN 0.489 nan 8.150 nan 0.000 0.460 406 N N 1.336 120.012 118.700 -0.040 0.000 2.466 406 N HA 0.003 4.745 4.740 0.003 0.000 0.263 406 N C -0.287 175.193 175.510 -0.050 0.000 1.178 406 N CA 0.005 53.042 53.050 -0.022 0.000 0.983 406 N CB 0.256 38.727 38.487 -0.027 0.000 1.331 406 N HN 0.252 nan 8.380 nan 0.000 0.500 407 D N 2.155 122.582 120.400 0.044 0.000 2.123 407 D HA -0.217 4.425 4.640 0.003 0.000 0.196 407 D C 1.473 177.778 176.300 0.008 0.000 0.992 407 D CA 0.980 55.029 54.000 0.082 0.000 0.833 407 D CB -0.196 40.755 40.800 0.252 0.000 0.954 407 D HN 0.594 nan 8.370 nan 0.000 0.455 408 F N 1.670 121.600 119.950 -0.032 0.000 2.095 408 F HA -0.220 4.309 4.527 0.003 0.000 0.298 408 F C 2.145 177.900 175.800 -0.075 0.000 1.104 408 F CA 1.048 59.029 58.000 -0.032 0.000 1.232 408 F CB -0.359 38.611 39.000 -0.049 0.000 0.987 408 F HN -0.084 nan 8.300 nan 0.000 0.475 409 L N 0.072 121.226 121.223 -0.114 0.000 2.027 409 L HA -0.191 4.151 4.340 0.003 0.000 0.206 409 L C 2.203 178.823 176.870 -0.416 0.000 1.074 409 L CA 1.707 56.387 54.840 -0.267 0.000 0.745 409 L CB -0.685 41.301 42.059 -0.122 0.000 0.898 409 L HN 0.151 nan 8.230 nan 0.000 0.433 410 M N -0.933 118.338 119.600 -0.548 0.000 2.067 410 M HA -0.196 4.286 4.480 0.003 0.000 0.260 410 M C 2.396 178.225 176.300 -0.786 0.000 1.069 410 M CA 1.774 56.564 55.300 -0.850 0.000 1.117 410 M CB -1.342 30.371 32.600 -1.478 0.000 1.334 410 M HN 0.393 nan 8.290 nan 0.000 0.407 411 Q N 0.171 119.585 119.800 -0.645 0.000 2.135 411 Q HA -0.167 4.175 4.340 0.003 0.000 0.204 411 Q C 1.887 177.723 176.000 -0.273 0.000 0.981 411 Q CA 1.727 57.394 55.803 -0.227 0.000 0.856 411 Q CB -0.624 28.109 28.738 -0.008 0.000 0.902 411 Q HN 0.437 nan 8.270 nan 0.000 0.425 412 F N 0.180 119.785 119.950 -0.576 0.000 2.216 412 F HA -0.159 4.369 4.527 0.003 0.000 0.300 412 F C 2.141 177.700 175.800 -0.403 0.000 1.085 412 F CA 1.553 59.208 58.000 -0.575 0.000 1.326 412 F CB -0.068 38.345 39.000 -0.978 0.000 1.027 412 F HN 0.201 nan 8.300 nan 0.000 0.497 413 Q N 0.905 120.539 119.800 -0.276 0.000 1.990 413 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 413 Q C 2.344 178.192 176.000 -0.253 0.000 0.980 413 Q CA 2.199 57.859 55.803 -0.237 0.000 0.832 413 Q CB -0.894 27.734 28.738 -0.183 0.000 0.897 413 Q HN 0.382 nan 8.270 nan 0.000 0.427 414 A N 0.755 123.449 122.820 -0.211 0.000 1.892 414 A HA -0.272 4.049 4.320 0.003 0.000 0.218 414 A C 1.870 179.333 177.584 -0.202 0.000 1.188 414 A CA 2.078 54.029 52.037 -0.142 0.000 0.631 414 A CB -1.114 17.863 19.000 -0.039 0.000 0.822 414 A HN 0.528 nan 8.150 nan 0.000 0.447 415 D N 0.193 120.420 120.400 -0.287 0.000 2.103 415 D HA -0.191 4.451 4.640 0.003 0.000 0.190 415 D C 1.789 177.848 176.300 -0.402 0.000 0.997 415 D CA 2.060 55.851 54.000 -0.348 0.000 0.833 415 D CB -0.545 39.994 40.800 -0.435 0.000 0.961 415 D HN 0.631 nan 8.370 nan 0.000 0.447 416 I N -1.096 119.119 120.570 -0.592 0.000 2.676 416 I HA -0.088 4.084 4.170 0.003 0.000 0.259 416 I C 1.897 177.824 176.117 -0.317 0.000 1.194 416 I CA 0.711 61.745 61.300 -0.444 0.000 1.473 416 I CB -0.356 37.393 38.000 -0.419 0.000 1.096 416 I HN -0.105 nan 8.210 nan 0.000 0.443 417 L N 1.039 122.096 121.223 -0.277 0.000 2.341 417 L HA 0.085 4.427 4.340 0.003 0.000 0.214 417 L C 1.070 177.846 176.870 -0.157 0.000 1.115 417 L CA 0.590 55.306 54.840 -0.207 0.000 0.820 417 L CB -1.525 40.438 42.059 -0.160 0.000 0.944 417 L HN 0.609 nan 8.230 nan 0.000 0.452 418 N N 0.518 119.128 118.700 -0.150 0.000 2.727 418 N HA -0.241 4.501 4.740 0.003 0.000 0.249 418 N C -0.106 175.359 175.510 -0.075 0.000 1.048 418 N CA 0.244 53.232 53.050 -0.103 0.000 0.714 418 N CB -0.222 38.213 38.487 -0.087 0.000 0.959 418 N HN 0.349 nan 8.380 nan 0.000 0.544 419 R N 0.092 120.550 120.500 -0.071 0.000 2.774 419 R HA 0.351 4.693 4.340 0.003 0.000 0.272 419 R C -0.756 175.531 176.300 -0.020 0.000 1.000 419 R CA -0.781 55.293 56.100 -0.044 0.000 0.906 419 R CB 1.343 31.615 30.300 -0.047 0.000 1.227 419 R HN 0.057 nan 8.270 nan 0.000 0.468 420 K N 0.671 121.073 120.400 0.003 0.000 2.295 420 K HA 0.329 4.651 4.320 0.003 0.000 0.270 420 K C -0.742 175.891 176.600 0.054 0.000 1.011 420 K CA -0.186 56.124 56.287 0.039 0.000 0.953 420 K CB 1.066 33.594 32.500 0.047 0.000 0.956 420 K HN 0.100 nan 8.250 nan 0.000 0.477 421 V N 4.644 124.620 119.914 0.104 0.000 2.482 421 V HA 0.383 4.505 4.120 0.003 0.000 0.295 421 V C -0.838 175.389 176.094 0.220 0.000 1.026 421 V CA -0.663 61.706 62.300 0.115 0.000 0.856 421 V CB 1.110 32.949 31.823 0.027 0.000 1.001 421 V HN 0.574 nan 8.190 nan 0.000 0.424 422 I N 5.115 125.810 120.570 0.207 0.000 2.466 422 I HA 0.583 4.755 4.170 0.003 0.000 0.289 422 I C -0.161 176.107 176.117 0.253 0.000 1.026 422 I CA -0.532 60.912 61.300 0.240 0.000 1.078 422 I CB 2.041 40.202 38.000 0.269 0.000 1.249 422 I HN 0.534 nan 8.210 nan 0.000 0.429 423 R N 8.222 128.849 120.500 0.212 0.000 2.387 423 R HA 0.590 4.931 4.340 0.003 0.000 0.314 423 R C -2.755 173.575 176.300 0.049 0.000 0.958 423 R CA -1.518 54.679 56.100 0.163 0.000 0.846 423 R CB 1.679 32.095 30.300 0.194 0.000 1.147 423 R HN 0.234 nan 8.270 nan 0.000 0.447 424 P HA 0.049 nan 4.420 nan 0.000 0.279 424 P C 0.485 177.650 177.300 -0.225 0.000 1.276 424 P CA -0.512 62.420 63.100 -0.280 0.000 0.801 424 P CB 1.032 32.578 31.700 -0.257 0.000 1.127 425 V N 0.010 119.726 119.914 -0.331 0.000 2.307 425 V HA -0.107 4.015 4.120 0.003 0.000 0.245 425 V C 1.263 177.300 176.094 -0.094 0.000 1.045 425 V CA 1.460 63.651 62.300 -0.183 0.000 1.024 425 V CB -0.399 31.309 31.823 -0.191 0.000 0.651 425 V HN 0.263 nan 8.190 nan 0.000 0.449 426 V N 2.474 122.332 119.914 -0.094 0.000 2.370 426 V HA 0.095 4.217 4.120 0.003 0.000 0.257 426 V C 1.480 177.600 176.094 0.044 0.000 1.064 426 V CA -0.223 62.082 62.300 0.008 0.000 0.975 426 V CB 0.668 32.512 31.823 0.035 0.000 1.067 426 V HN 0.417 nan 8.190 nan 0.000 0.485 427 K N 2.852 123.288 120.400 0.060 0.000 2.113 427 K HA -0.120 4.202 4.320 0.003 0.000 0.208 427 K C 0.869 177.535 176.600 0.110 0.000 1.047 427 K CA 1.148 57.481 56.287 0.078 0.000 0.928 427 K CB 0.116 32.655 32.500 0.064 0.000 0.716 427 K HN 0.605 nan 8.250 nan 0.000 0.446 428 E N 1.382 121.670 120.200 0.147 0.000 2.232 428 E HA 0.065 4.417 4.350 0.003 0.000 0.296 428 E C 0.448 177.152 176.600 0.174 0.000 1.372 428 E CA -0.014 56.496 56.400 0.183 0.000 1.527 428 E CB 0.294 30.136 29.700 0.238 0.000 1.424 428 E HN 0.083 nan 8.360 nan 0.000 0.485 429 T N 0.245 114.874 114.554 0.125 0.000 2.904 429 T HA -0.084 4.268 4.350 0.003 0.000 0.267 429 T C 1.828 176.574 174.700 0.077 0.000 1.059 429 T CA 1.252 63.407 62.100 0.091 0.000 1.137 429 T CB 0.301 69.249 68.868 0.133 0.000 0.879 429 T HN 0.286 nan 8.240 nan 0.000 0.467 430 T N 1.977 116.596 114.554 0.108 0.000 2.614 430 T HA -0.040 4.312 4.350 0.003 0.000 0.263 430 T C 2.347 177.105 174.700 0.096 0.000 1.055 430 T CA 1.271 63.434 62.100 0.104 0.000 1.162 430 T CB -0.691 68.243 68.868 0.110 0.000 0.863 430 T HN 0.392 nan 8.240 nan 0.000 0.414 431 A N 1.381 124.287 122.820 0.144 0.000 1.917 431 A HA -0.086 4.236 4.320 0.003 0.000 0.219 431 A C 2.337 179.986 177.584 0.108 0.000 1.182 431 A CA 1.386 53.543 52.037 0.199 0.000 0.633 431 A CB -1.057 18.123 19.000 0.300 0.000 0.819 431 A HN 0.480 nan 8.150 nan 0.000 0.448 432 L N -0.827 120.354 121.223 -0.069 0.000 2.042 432 L HA -0.180 4.162 4.340 0.003 0.000 0.210 432 L C 2.638 179.182 176.870 -0.543 0.000 1.076 432 L CA 1.786 56.237 54.840 -0.649 0.000 0.749 432 L CB -0.917 40.740 42.059 -0.671 0.000 0.893 432 L HN 0.505 nan 8.230 nan 0.000 0.432 433 G N -1.016 107.694 108.800 -0.150 0.000 2.418 433 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 433 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 433 G C 1.661 176.586 174.900 0.042 0.000 1.158 433 G CA 0.786 45.950 45.100 0.106 0.000 0.771 433 G HN 0.551 nan 8.290 nan 0.000 0.545 434 A N 1.105 123.927 122.820 0.004 0.000 1.930 434 A HA 0.302 4.624 4.320 0.003 0.000 0.217 434 A C 2.814 180.423 177.584 0.042 0.000 1.175 434 A CA 2.151 54.196 52.037 0.013 0.000 0.627 434 A CB -0.767 18.264 19.000 0.053 0.000 0.815 434 A HN 0.757 nan 8.150 nan 0.000 0.443 435 A N -0.778 122.051 122.820 0.015 0.000 1.851 435 A HA -0.127 4.195 4.320 0.003 0.000 0.216 435 A C 2.058 179.780 177.584 0.231 0.000 1.195 435 A CA 1.743 53.840 52.037 0.100 0.000 0.622 435 A CB -1.019 18.002 19.000 0.034 0.000 0.831 435 A HN 0.537 nan 8.150 nan 0.000 0.444 436 Y N -0.651 119.635 120.300 -0.023 0.000 2.193 436 Y HA -0.186 4.365 4.550 0.003 0.000 0.285 436 Y C 2.287 178.244 175.900 0.095 0.000 1.166 436 Y CA 0.810 58.852 58.100 -0.097 0.000 1.181 436 Y CB -0.932 37.480 38.460 -0.081 0.000 0.976 436 Y HN 0.177 nan 8.280 nan 0.000 0.520 437 L N -0.449 120.850 121.223 0.125 0.000 1.994 437 L HA -0.159 4.183 4.340 0.003 0.000 0.208 437 L C 2.549 179.428 176.870 0.016 0.000 1.071 437 L CA 1.936 56.704 54.840 -0.119 0.000 0.745 437 L CB -1.672 40.203 42.059 -0.306 0.000 0.892 437 L HN 0.188 nan 8.230 nan 0.000 0.431 438 A N -0.745 122.116 122.820 0.069 0.000 1.883 438 A HA -0.128 4.194 4.320 0.003 0.000 0.217 438 A C 2.387 180.038 177.584 0.112 0.000 1.186 438 A CA 1.808 53.880 52.037 0.058 0.000 0.624 438 A CB -1.342 17.698 19.000 0.067 0.000 0.822 438 A HN 0.458 nan 8.150 nan 0.000 0.444 439 G N -0.533 108.432 108.800 0.274 0.000 2.418 439 G HA2 -0.100 3.862 3.960 0.003 0.000 0.217 439 G HA3 -0.100 3.862 3.960 0.003 0.000 0.217 439 G C 1.354 176.482 174.900 0.381 0.000 1.158 439 G CA 0.962 46.291 45.100 0.382 0.000 0.771 439 G HN 0.322 nan 8.290 nan 0.000 0.545 440 L N 1.324 122.767 121.223 0.366 0.000 2.131 440 L HA 0.017 4.359 4.340 0.003 0.000 0.210 440 L C 3.220 180.157 176.870 0.111 0.000 1.092 440 L CA 1.622 56.599 54.840 0.228 0.000 0.759 440 L CB -1.356 40.778 42.059 0.125 0.000 0.903 440 L HN 0.337 nan 8.230 nan 0.000 0.435 441 A N -1.616 121.240 122.820 0.060 0.000 2.125 441 A HA -0.070 4.252 4.320 0.003 0.000 0.219 441 A C 1.999 179.583 177.584 0.000 0.000 1.156 441 A CA 1.251 53.280 52.037 -0.013 0.000 0.671 441 A CB -0.161 18.782 19.000 -0.096 0.000 0.794 441 A HN 0.239 nan 8.150 nan 0.000 0.459 442 V N -0.420 119.520 119.914 0.042 0.000 3.199 442 V HA 0.113 4.235 4.120 0.003 0.000 0.331 442 V C -0.048 176.085 176.094 0.065 0.000 1.446 442 V CA 0.261 62.587 62.300 0.043 0.000 1.120 442 V CB -0.403 31.443 31.823 0.038 0.000 1.051 442 V HN 0.608 nan 8.190 nan 0.000 0.495 443 D N -0.881 119.562 120.400 0.071 0.000 2.983 443 D HA -0.301 4.341 4.640 0.003 0.000 0.225 443 D C 0.872 177.180 176.300 0.013 0.000 1.174 443 D CA 1.249 55.277 54.000 0.047 0.000 0.831 443 D CB -0.631 40.174 40.800 0.009 0.000 1.104 443 D HN 0.641 nan 8.370 nan 0.000 0.421 444 Y N -0.482 119.756 120.300 -0.103 0.000 2.274 444 Y HA -0.092 4.460 4.550 0.003 0.000 0.290 444 Y C 0.843 176.455 175.900 -0.480 0.000 1.145 444 Y CA 1.588 59.498 58.100 -0.318 0.000 1.203 444 Y CB 0.274 38.501 38.460 -0.390 0.000 0.984 444 Y HN 0.077 nan 8.280 nan 0.000 0.533 445 W N -1.392 119.958 121.300 0.082 0.000 2.736 445 W HA 0.479 5.141 4.660 0.004 0.000 0.335 445 W C 0.857 177.354 176.519 -0.038 0.000 1.059 445 W CA -0.618 56.717 57.345 -0.016 0.000 1.226 445 W CB 1.419 30.884 29.460 0.009 0.000 1.416 445 W HN -0.101 nan 8.180 nan 0.000 0.505 446 A N 1.278 124.183 122.820 0.141 0.000 1.930 446 A HA -0.067 4.255 4.320 0.003 0.000 0.217 446 A C 0.307 177.910 177.584 0.033 0.000 1.175 446 A CA 1.642 53.715 52.037 0.059 0.000 0.627 446 A CB -0.136 18.874 19.000 0.016 0.000 0.815 446 A HN 0.533 nan 8.150 nan 0.000 0.443 447 D N -3.854 116.549 120.400 0.006 0.000 2.654 447 D HA 0.258 4.900 4.640 0.003 0.000 0.231 447 D C 0.642 176.792 176.300 -0.249 0.000 1.239 447 D CA 0.467 54.405 54.000 -0.103 0.000 0.790 447 D CB 1.363 42.110 40.800 -0.090 0.000 1.480 447 D HN 0.096 nan 8.370 nan 0.000 0.442 448 T N -1.049 113.253 114.554 -0.420 0.000 2.951 448 T HA -0.117 4.235 4.350 0.003 0.000 0.268 448 T C 1.647 176.045 174.700 -0.503 0.000 1.073 448 T CA 0.832 62.428 62.100 -0.840 0.000 1.134 448 T CB 0.282 68.323 68.868 -1.377 0.000 0.884 448 T HN 0.339 nan 8.240 nan 0.000 0.479 449 R N 1.620 121.958 120.500 -0.270 0.000 2.081 449 R HA -0.088 4.254 4.340 0.003 0.000 0.235 449 R C 2.496 178.740 176.300 -0.094 0.000 1.131 449 R CA 1.809 57.831 56.100 -0.129 0.000 0.960 449 R CB -0.377 29.873 30.300 -0.082 0.000 0.856 449 R HN 0.672 nan 8.270 nan 0.000 0.436 450 E N 0.150 120.288 120.200 -0.102 0.000 2.106 450 E HA -0.168 4.184 4.350 0.003 0.000 0.192 450 E C 1.886 178.430 176.600 -0.094 0.000 0.984 450 E CA 1.342 57.714 56.400 -0.048 0.000 0.806 450 E CB -0.058 29.651 29.700 0.017 0.000 0.750 450 E HN 0.501 nan 8.360 nan 0.000 0.458 451 I N 1.064 121.478 120.570 -0.259 0.000 2.286 451 I HA -0.182 3.989 4.170 0.003 0.000 0.245 451 I C 2.636 178.635 176.117 -0.196 0.000 1.104 451 I CA 0.792 61.806 61.300 -0.477 0.000 1.397 451 I CB -0.349 37.056 38.000 -0.991 0.000 1.072 451 I HN 0.179 nan 8.210 nan 0.000 0.417 452 A N 1.086 123.890 122.820 -0.028 0.000 1.958 452 A HA -0.263 4.059 4.320 0.003 0.000 0.221 452 A C 2.105 179.736 177.584 0.078 0.000 1.178 452 A CA 2.105 54.194 52.037 0.087 0.000 0.642 452 A CB -0.669 18.399 19.000 0.114 0.000 0.816 452 A HN 0.592 nan 8.150 nan 0.000 0.453 453 E N -0.551 119.679 120.200 0.049 0.000 2.358 453 E HA -0.045 4.307 4.350 0.003 0.000 0.195 453 E C 1.301 177.960 176.600 0.097 0.000 1.010 453 E CA 0.425 56.871 56.400 0.076 0.000 0.856 453 E CB -0.241 29.489 29.700 0.050 0.000 0.795 453 E HN 0.453 nan 8.360 nan 0.000 0.504 454 L N 0.035 121.309 121.223 0.085 0.000 2.265 454 L HA -0.048 4.294 4.340 0.003 0.000 0.215 454 L C 0.852 177.813 176.870 0.152 0.000 1.117 454 L CA 0.781 55.690 54.840 0.115 0.000 0.782 454 L CB -0.875 41.254 42.059 0.117 0.000 0.914 454 L HN 0.240 nan 8.230 nan 0.000 0.441 455 W N 2.113 123.410 121.300 -0.004 0.000 2.311 455 W HA 0.403 5.065 4.660 0.003 0.000 0.310 455 W C 0.603 177.120 176.519 -0.003 0.000 1.274 455 W CA -0.594 56.747 57.345 -0.006 0.000 1.215 455 W CB 0.408 29.837 29.460 -0.052 0.000 1.227 455 W HN 0.031 nan 8.180 nan 0.000 0.523 456 K N 4.812 124.865 120.400 -0.578 0.000 2.469 456 K HA 0.827 5.149 4.320 0.003 0.000 0.254 456 K C -1.221 174.711 176.600 -1.112 0.000 0.939 456 K CA -1.023 54.924 56.287 -0.567 0.000 0.812 456 K CB 1.683 34.055 32.500 -0.213 0.000 1.301 456 K HN 0.416 nan 8.250 nan 0.000 0.433 457 A N 2.233 124.549 122.820 -0.840 0.000 2.409 457 A HA 0.084 4.406 4.320 0.003 0.000 0.267 457 A C 0.677 178.086 177.584 -0.292 0.000 1.127 457 A CA -0.384 51.312 52.037 -0.567 0.000 0.795 457 A CB 0.480 19.404 19.000 -0.127 0.000 1.061 457 A HN 0.994 nan 8.150 nan 0.000 0.502 458 E N 2.206 122.266 120.200 -0.233 0.000 2.102 458 E HA 0.011 4.363 4.350 0.003 0.000 0.190 458 E C 0.483 177.016 176.600 -0.113 0.000 0.971 458 E CA 0.663 56.976 56.400 -0.146 0.000 0.821 458 E CB 0.211 29.842 29.700 -0.114 0.000 0.777 458 E HN 0.699 nan 8.360 nan 0.000 0.460 459 R N 0.002 120.446 120.500 -0.094 0.000 2.535 459 R HA 0.388 4.730 4.340 0.003 0.000 0.274 459 R C -1.625 174.605 176.300 -0.116 0.000 1.090 459 R CA -0.387 55.614 56.100 -0.164 0.000 0.930 459 R CB 1.136 31.279 30.300 -0.262 0.000 1.223 459 R HN -0.050 nan 8.270 nan 0.000 0.441 460 I N 5.123 125.602 120.570 -0.153 0.000 2.339 460 I HA 0.328 4.500 4.170 0.003 0.000 0.290 460 I C -0.752 175.273 176.117 -0.154 0.000 0.994 460 I CA -0.486 60.788 61.300 -0.043 0.000 1.191 460 I CB 1.059 39.055 38.000 -0.007 0.000 1.343 460 I HN 0.469 nan 8.210 nan 0.000 0.458 461 F N 4.845 124.786 119.950 -0.014 0.000 2.408 461 F HA 0.407 4.936 4.527 0.003 0.000 0.344 461 F C 0.616 176.394 175.800 -0.036 0.000 1.112 461 F CA -0.394 57.586 58.000 -0.033 0.000 1.096 461 F CB 0.959 39.928 39.000 -0.051 0.000 1.129 461 F HN 0.410 nan 8.300 nan 0.000 0.486 462 E N 4.539 124.802 120.200 0.105 0.000 2.212 462 E HA 0.355 4.707 4.350 0.003 0.000 0.268 462 E C -2.383 174.230 176.600 0.022 0.000 0.902 462 E CA -2.462 53.964 56.400 0.044 0.000 0.779 462 E CB 1.766 31.471 29.700 0.009 0.000 1.172 462 E HN 0.190 nan 8.360 nan 0.000 0.409 463 P HA 0.013 nan 4.420 nan 0.000 0.269 463 P C -1.184 176.098 177.300 -0.031 0.000 1.215 463 P CA 0.100 63.175 63.100 -0.042 0.000 0.780 463 P CB 0.286 31.949 31.700 -0.062 0.000 0.898 464 K N 1.293 121.669 120.400 -0.040 0.000 3.204 464 K HA 0.497 4.819 4.320 0.003 0.000 0.196 464 K C -0.810 175.771 176.600 -0.033 0.000 1.229 464 K CA -0.483 55.789 56.287 -0.025 0.000 0.820 464 K CB 0.264 32.759 32.500 -0.009 0.000 1.130 464 K HN 0.431 nan 8.250 nan 0.000 0.569 465 M N 1.627 121.199 119.600 -0.047 0.000 2.324 465 M HA 0.296 4.778 4.480 0.003 0.000 0.288 465 M C -1.648 174.633 176.300 -0.032 0.000 1.097 465 M CA -0.421 54.852 55.300 -0.044 0.000 0.928 465 M CB 2.209 34.754 32.600 -0.091 0.000 1.648 465 M HN 0.369 nan 8.290 nan 0.000 0.460 466 D N 2.983 123.377 120.400 -0.010 0.000 2.472 466 D HA -0.045 4.597 4.640 0.003 0.000 0.237 466 D C 0.742 177.041 176.300 -0.002 0.000 1.141 466 D CA 0.728 54.727 54.000 -0.001 0.000 0.875 466 D CB 1.272 42.080 40.800 0.014 0.000 1.192 466 D HN 0.820 nan 8.370 nan 0.000 0.450 467 E N 3.138 123.337 120.200 -0.002 0.000 2.065 467 E HA -0.278 4.074 4.350 0.003 0.000 0.201 467 E C 1.778 178.393 176.600 0.024 0.000 1.016 467 E CA 1.913 58.315 56.400 0.004 0.000 0.818 467 E CB -0.135 29.568 29.700 0.005 0.000 0.749 467 E HN 0.596 nan 8.360 nan 0.000 0.453 468 K N -0.504 119.914 120.400 0.029 0.000 2.044 468 K HA -0.190 4.132 4.320 0.003 0.000 0.210 468 K C 1.919 178.556 176.600 0.061 0.000 1.049 468 K CA 2.125 58.438 56.287 0.043 0.000 0.927 468 K CB -0.620 31.903 32.500 0.038 0.000 0.713 468 K HN 0.192 nan 8.250 nan 0.000 0.443 469 T N 1.050 115.639 114.554 0.059 0.000 2.770 469 T HA -0.100 4.252 4.350 0.003 0.000 0.263 469 T C 1.983 176.742 174.700 0.097 0.000 1.039 469 T CA 1.501 63.650 62.100 0.082 0.000 1.142 469 T CB -0.238 68.670 68.868 0.067 0.000 0.868 469 T HN 0.452 nan 8.240 nan 0.000 0.435 470 R N 1.263 121.792 120.500 0.049 0.000 2.091 470 R HA -0.116 4.226 4.340 0.003 0.000 0.238 470 R C 2.040 178.405 176.300 0.108 0.000 1.136 470 R CA 1.459 57.578 56.100 0.032 0.000 0.959 470 R CB -0.140 30.133 30.300 -0.045 0.000 0.856 470 R HN 0.186 nan 8.270 nan 0.000 0.437 471 E N 0.247 120.505 120.200 0.097 0.000 2.274 471 E HA -0.150 4.202 4.350 0.003 0.000 0.194 471 E C 1.828 178.527 176.600 0.165 0.000 0.996 471 E CA 0.672 57.154 56.400 0.137 0.000 0.840 471 E CB -0.137 29.620 29.700 0.096 0.000 0.772 471 E HN 0.405 nan 8.360 nan 0.000 0.491 472 R N 0.416 121.010 120.500 0.156 0.000 2.090 472 R HA 0.075 4.417 4.340 0.003 0.000 0.219 472 R C 2.481 178.912 176.300 0.219 0.000 1.100 472 R CA 0.206 56.400 56.100 0.157 0.000 0.991 472 R CB -0.102 30.278 30.300 0.134 0.000 0.893 472 R HN 0.121 nan 8.270 nan 0.000 0.443 473 L N -0.018 121.383 121.223 0.297 0.000 2.021 473 L HA -0.268 4.074 4.340 0.003 0.000 0.215 473 L C 2.393 179.510 176.870 0.412 0.000 1.074 473 L CA 1.759 56.875 54.840 0.460 0.000 0.760 473 L CB -0.665 41.717 42.059 0.539 0.000 0.889 473 L HN 0.276 nan 8.230 nan 0.000 0.433 474 Y N 0.395 120.814 120.300 0.198 0.000 2.337 474 Y HA -0.145 4.407 4.550 0.003 0.000 0.293 474 Y C 2.657 178.582 175.900 0.042 0.000 1.123 474 Y CA 1.192 59.356 58.100 0.106 0.000 1.201 474 Y CB -0.052 38.495 38.460 0.145 0.000 1.011 474 Y HN -0.028 nan 8.280 nan 0.000 0.545 475 K N 0.045 120.474 120.400 0.047 0.000 2.103 475 K HA -0.137 4.185 4.320 0.003 0.000 0.207 475 K C 2.143 178.617 176.600 -0.210 0.000 1.048 475 K CA 1.304 57.542 56.287 -0.081 0.000 0.930 475 K CB -0.668 31.832 32.500 0.001 0.000 0.716 475 K HN 0.502 nan 8.250 nan 0.000 0.444 476 G N 1.048 109.720 108.800 -0.213 0.000 2.402 476 G HA2 -0.270 3.692 3.960 0.003 0.000 0.216 476 G HA3 -0.270 3.692 3.960 0.003 0.000 0.216 476 G C 1.397 175.713 174.900 -0.974 0.000 1.162 476 G CA 0.573 45.370 45.100 -0.504 0.000 0.777 476 G HN 0.541 nan 8.290 nan 0.000 0.539 477 W N 1.958 122.628 121.300 -1.051 0.000 2.379 477 W HA -0.048 4.615 4.660 0.004 0.000 0.307 477 W C 2.083 178.210 176.519 -0.653 0.000 1.200 477 W CA 1.538 58.298 57.345 -0.975 0.000 1.297 477 W CB -0.173 28.622 29.460 -1.108 0.000 1.140 477 W HN 0.188 nan 8.180 nan 0.000 0.507 478 K N -0.000 119.990 120.400 -0.684 0.000 2.103 478 K HA -0.199 4.123 4.320 0.003 0.000 0.207 478 K C 1.679 177.968 176.600 -0.519 0.000 1.048 478 K CA 1.513 57.438 56.287 -0.604 0.000 0.930 478 K CB -0.376 31.881 32.500 -0.405 0.000 0.716 478 K HN 0.054 nan 8.250 nan 0.000 0.444 479 E N 0.791 120.720 120.200 -0.452 0.000 2.106 479 E HA -0.101 4.251 4.350 0.003 0.000 0.192 479 E C 2.057 178.422 176.600 -0.392 0.000 0.984 479 E CA 0.993 57.188 56.400 -0.341 0.000 0.806 479 E CB -0.187 29.359 29.700 -0.257 0.000 0.750 479 E HN 0.311 nan 8.360 nan 0.000 0.458 480 A N 0.993 123.492 122.820 -0.536 0.000 1.877 480 A HA -0.146 4.176 4.320 0.003 0.000 0.216 480 A C 2.618 179.868 177.584 -0.556 0.000 1.186 480 A CA 1.520 53.260 52.037 -0.494 0.000 0.620 480 A CB -0.758 17.926 19.000 -0.527 0.000 0.822 480 A HN 0.132 nan 8.150 nan 0.000 0.443 481 V N 0.480 119.907 119.914 -0.810 0.000 2.255 481 V HA -0.335 3.787 4.120 0.003 0.000 0.247 481 V C 2.427 178.211 176.094 -0.516 0.000 1.051 481 V CA 2.446 64.266 62.300 -0.801 0.000 1.018 481 V CB -0.793 30.438 31.823 -0.988 0.000 0.641 481 V HN 0.556 nan 8.190 nan 0.000 0.445 482 K N -0.285 119.874 120.400 -0.401 0.000 2.173 482 K HA -0.218 4.104 4.320 0.003 0.000 0.207 482 K C 2.219 178.702 176.600 -0.195 0.000 1.046 482 K CA 1.612 57.749 56.287 -0.250 0.000 0.929 482 K CB -0.251 32.133 32.500 -0.192 0.000 0.720 482 K HN 0.419 nan 8.250 nan 0.000 0.453 483 R N -0.412 119.954 120.500 -0.222 0.000 2.276 483 R HA 0.096 4.438 4.340 0.003 0.000 0.196 483 R C 1.869 178.070 176.300 -0.166 0.000 0.961 483 R CA 0.451 56.453 56.100 -0.163 0.000 1.024 483 R CB 0.241 30.440 30.300 -0.167 0.000 0.940 483 R HN 0.118 nan 8.270 nan 0.000 0.480 484 A N 0.607 123.299 122.820 -0.212 0.000 2.123 484 A HA 0.114 4.436 4.320 0.003 0.000 0.214 484 A C 0.803 178.344 177.584 -0.071 0.000 1.152 484 A CA 0.289 52.220 52.037 -0.176 0.000 0.728 484 A CB 0.094 18.949 19.000 -0.242 0.000 0.814 484 A HN 0.061 nan 8.150 nan 0.000 0.464 485 M N -0.255 119.298 119.600 -0.077 0.000 2.219 485 M HA 0.346 4.828 4.480 0.003 0.000 0.353 485 M C 1.212 177.587 176.300 0.125 0.000 1.304 485 M CA 1.115 56.414 55.300 -0.003 0.000 1.115 485 M CB -0.163 32.416 32.600 -0.035 0.000 1.664 485 M HN 0.627 nan 8.290 nan 0.000 0.459 486 G N 2.286 111.206 108.800 0.200 0.000 2.141 486 G HA2 -0.217 3.745 3.960 0.003 0.000 0.242 486 G HA3 -0.217 3.745 3.960 0.003 0.000 0.242 486 G C 0.547 175.603 174.900 0.261 0.000 0.982 486 G CA 0.284 45.537 45.100 0.255 0.000 0.662 486 G HN 0.951 nan 8.290 nan 0.000 0.527 487 W N 0.543 121.888 121.300 0.076 0.000 2.354 487 W HA -0.017 4.644 4.660 0.002 0.000 0.315 487 W C 2.262 178.803 176.519 0.036 0.000 1.206 487 W CA 2.067 59.437 57.345 0.042 0.000 1.290 487 W CB -0.500 28.979 29.460 0.031 0.000 1.152 487 W HN 0.591 nan 8.180 nan 0.000 0.489 488 A N 0.987 123.863 122.820 0.094 0.000 2.131 488 A HA -0.238 4.084 4.320 0.003 0.000 0.220 488 A C 1.552 179.007 177.584 -0.215 0.000 1.158 488 A CA 1.815 53.835 52.037 -0.027 0.000 0.665 488 A CB -0.763 18.346 19.000 0.183 0.000 0.795 488 A HN 0.433 nan 8.150 nan 0.000 0.460 489 K N -0.834 119.413 120.400 -0.255 0.000 3.127 489 K HA 0.497 4.819 4.320 0.003 0.000 0.236 489 K C -0.171 176.257 176.600 -0.286 0.000 1.271 489 K CA 0.240 56.300 56.287 -0.378 0.000 1.224 489 K CB 0.549 32.739 32.500 -0.516 0.000 1.482 489 K HN 0.099 nan 8.250 nan 0.000 0.435 490 V N -0.035 119.659 119.914 -0.366 0.000 4.472 490 V HA 0.138 4.260 4.120 0.003 0.000 0.397 490 V C -1.681 174.128 176.094 -0.475 0.000 1.823 490 V CA -0.286 61.781 62.300 -0.388 0.000 1.781 490 V CB 1.278 32.864 31.823 -0.394 0.000 1.044 490 V HN 0.221 nan 8.190 nan 0.000 0.401 491 V N 1.699 121.316 119.914 -0.495 0.000 2.509 491 V HA 0.758 4.879 4.120 0.003 0.000 0.289 491 V C -1.787 174.172 176.094 -0.225 0.000 1.026 491 V CA 0.007 62.050 62.300 -0.427 0.000 0.872 491 V CB 1.756 33.154 31.823 -0.708 0.000 1.017 491 V HN 0.475 nan 8.190 nan 0.000 0.436 492 D N 3.278 123.592 120.400 -0.142 0.000 2.300 492 D HA 0.493 5.135 4.640 0.003 0.000 0.218 492 D C -1.206 175.060 176.300 -0.057 0.000 1.326 492 D CA 0.027 53.971 54.000 -0.093 0.000 0.942 492 D CB 1.858 42.587 40.800 -0.119 0.000 1.495 492 D HN 0.550 nan 8.370 nan 0.000 0.545 493 S N 0.599 116.279 115.700 -0.034 0.000 2.584 493 S HA 0.891 5.363 4.470 0.003 0.000 0.282 493 S C -0.773 173.817 174.600 -0.016 0.000 1.138 493 S CA -0.750 57.436 58.200 -0.023 0.000 0.987 493 S CB 1.261 64.454 63.200 -0.012 0.000 1.137 493 S HN 0.579 nan 8.310 nan 0.000 0.457 494 A N 0.000 122.810 122.820 -0.017 0.000 2.254 494 A HA 0.000 4.322 4.320 0.003 0.000 0.244 494 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 494 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 494 A HN 0.000 nan 8.150 nan 0.000 0.486